For BMRB entry 18374: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.100 1.588 RESID 2 (A): HA 4.298 4.298 4.580 -0.282 RESID 2 (A): CA 52.710 52.710 52.416 0.294 RESID 2 (A): CB 19.235 19.235 19.831 -0.596 RESID 2 (A): H 8.653 8.653 8.328 0.325 RESID 3 (M): N 119.289 119.289 119.236 0.053 RESID 3 (M): HA 4.426 4.426 4.663 -0.237 RESID 3 (M): CA 55.430 55.430 55.669 -0.239 RESID 3 (M): CB 32.532 32.532 33.293 -0.761 RESID 3 (M): H 8.545 8.545 7.852 0.693 RESID 4 (E): N 122.149 122.149 120.369 1.780 RESID 4 (E): HA 4.244 4.244 4.360 -0.116 RESID 4 (E): CA 57.031 57.031 57.497 -0.466 RESID 4 (E): CB 30.006 30.006 29.461 0.545 RESID 4 (E): H 8.440 8.440 8.615 -0.175 RESID 5 (G): N 110.051 110.051 107.426 2.625 RESID 5 (G): CA 45.408 45.408 44.565 0.843 RESID 5 (G): H 8.500 8.500 8.287 0.213 RESID 6 (Q): N 119.509 119.509 119.898 -0.389 RESID 6 (Q): HA 4.286 4.286 4.065 0.221 RESID 6 (Q): CA 56.000 56.000 57.885 -1.885 RESID 6 (Q): CB 29.208 29.208 28.538 0.670 RESID 6 (Q): H 8.242 8.242 7.596 0.646 RESID 7 (Q): N 121.049 121.049 119.356 1.693 RESID 7 (Q): HA 4.261 4.261 4.437 -0.176 RESID 7 (Q): CA 56.104 56.104 55.010 1.094 RESID 7 (Q): CB 29.204 29.204 26.917 2.287 RESID 7 (Q): H 8.534 8.534 8.458 0.076 RESID 8 (N): N 119.289 119.289 116.932 2.357 RESID 8 (N): HA 4.645 4.645 4.681 -0.036 RESID 8 (N): CA 53.107 53.107 53.057 0.050 RESID 8 (N): CB 38.519 38.519 38.730 -0.211 RESID 8 (N): H 8.486 8.486 7.865 0.621 RESID 9 (L): N 122.204 122.204 121.304 0.900 RESID 9 (L): HA 4.291 4.291 4.460 -0.169 RESID 9 (L): CA 54.716 54.716 53.318 1.398 RESID 9 (L): CB 42.397 42.397 39.565 2.832 RESID 9 (L): H 8.145 8.145 7.831 0.314 RESID 10 (A): N 126.188 126.188 129.223 -3.035 RESID 10 (A): HA 4.532 4.532 4.366 0.166 RESID 10 (A): CA 50.337 50.337 50.421 -0.084 RESID 10 (A): CB 17.793 17.793 18.555 -0.762 RESID 10 (A): H 8.324 8.324 8.036 0.288 RESID 11 (P): HA 4.364 4.364 4.231 0.133 RESID 11 (P): CA 63.908 63.908 64.113 -0.205 RESID 11 (P): CB 31.869 31.869 30.465 1.404 RESID 12 (G): N 108.951 108.951 112.995 -4.044 RESID 12 (G): CA 45.221 45.221 44.944 0.277 RESID 12 (G): H 8.501 8.501 8.795 -0.294 RESID 13 (A): N 123.134 123.134 122.797 0.337 RESID 13 (A): HA 4.234 4.234 4.693 -0.459 RESID 13 (A): CA 52.109 52.109 51.804 0.305 RESID 13 (A): CB 19.525 19.525 20.290 -0.765 RESID 13 (A): H 7.957 7.957 7.712 0.245 RESID 14 (R): N 116.759 116.759 121.537 -4.778 RESID 14 (R): HA 4.119 4.119 4.567 -0.448 RESID 14 (R): CA 53.810 53.810 54.529 -0.718 RESID 14 (R): CB 32.453 32.453 34.435 -1.982 RESID 14 (R): H 7.990 7.990 8.210 -0.220 RESID 15 (C): N 123.688 123.688 122.314 1.374 RESID 15 (C): HA 4.017 4.017 4.610 -0.593 RESID 15 (C): CA 59.110 59.110 59.187 -0.077 RESID 15 (C): CB 31.057 31.057 26.563 4.494 RESID 15 (C): H 7.646 7.646 8.405 -0.759 RESID 16 (G): N 117.749 117.749 116.693 1.056 RESID 16 (G): CA 46.785 46.785 47.115 -0.330 RESID 16 (G): H 8.916 8.916 9.071 -0.155 RESID 17 (V): N 122.602 122.602 120.122 2.480 RESID 17 (V): HA 4.014 4.014 3.908 0.106 RESID 17 (V): CA 65.031 65.031 64.522 0.509 RESID 17 (V): CB 32.840 32.840 32.314 0.526 RESID 17 (V): H 8.856 8.856 7.895 0.961 RESID 18 (C): N 115.430 115.430 117.146 -1.716 RESID 18 (C): HA 4.926 4.926 4.731 0.195 RESID 18 (C): CA 58.179 58.179 59.585 -1.406 RESID 18 (C): CB 31.611 31.611 30.387 1.224 RESID 18 (C): H 7.758 7.758 8.079 -0.321 RESID 19 (G): N 113.040 113.040 108.741 4.299 RESID 19 (G): CA 46.357 46.357 45.491 0.866 RESID 19 (G): H 8.029 8.029 8.876 -0.847 RESID 20 (D): N 123.399 123.399 121.113 2.286 RESID 20 (D): HA 5.007 5.007 4.856 0.151 RESID 20 (D): CA 53.514 53.514 54.269 -0.755 RESID 20 (D): CB 44.542 44.542 43.489 1.052 RESID 20 (D): H 8.722 8.722 7.931 0.791 RESID 21 (G): N 111.371 111.371 107.310 4.061 RESID 21 (G): CA 45.107 45.107 45.083 0.024 RESID 21 (G): H 8.667 8.667 8.564 0.103 RESID 22 (T): N 118.220 118.220 119.875 -1.655 RESID 22 (T): HA 3.979 3.979 4.570 -0.591 RESID 22 (T): CA 64.367 64.367 63.826 0.541 RESID 22 (T): CB 67.783 67.783 68.696 -0.913 RESID 22 (T): H 8.784 8.784 7.765 1.019 RESID 23 (D): N 127.251 127.251 125.478 1.773 RESID 23 (D): HA 4.301 4.301 4.158 0.143 RESID 23 (D): CA 55.427 55.427 55.655 -0.228 RESID 23 (D): CB 39.039 39.039 39.880 -0.841 RESID 23 (D): H 9.376 9.376 8.725 0.651 RESID 24 (V): N 111.371 111.371 118.380 -7.009 RESID 24 (V): HA 3.560 3.560 4.386 -0.826 RESID 24 (V): CA 61.716 61.716 61.558 0.158 RESID 24 (V): CB 32.292 32.292 33.746 -1.454 RESID 24 (V): H 7.402 7.402 7.541 -0.139 RESID 25 (L): N 123.908 123.908 128.775 -4.867 RESID 25 (L): HA 4.339 4.339 4.413 -0.074 RESID 25 (L): CA 52.522 52.522 54.487 -1.965 RESID 25 (L): CB 42.442 42.442 42.306 0.136 RESID 25 (L): H 8.328 8.328 8.438 -0.110 RESID 26 (R): N 116.626 116.626 120.041 -3.415 RESID 26 (R): HA 5.101 5.101 5.334 -0.233 RESID 26 (R): CA 52.655 52.655 53.349 -0.694 RESID 26 (R): CB 31.668 31.668 31.288 0.380 RESID 26 (R): H 7.877 7.877 8.078 -0.201 RESID 27 (C): N 126.328 126.328 122.214 4.114 RESID 27 (C): HA 4.315 4.315 4.839 -0.524 RESID 27 (C): CA 60.398 60.398 58.502 1.896 RESID 27 (C): CB 30.667 30.667 28.973 1.694 RESID 27 (C): H 9.182 9.182 8.431 0.751 RESID 28 (T): N 122.470 122.470 120.417 2.053 RESID 28 (T): HA 4.166 4.166 4.350 -0.184 RESID 28 (T): CA 64.686 64.686 63.926 0.759 RESID 28 (T): CB 69.846 69.846 69.310 0.536 RESID 28 (T): H 8.956 8.956 9.082 -0.126 RESID 29 (H): N 123.908 123.908 119.314 4.594 RESID 29 (H): HA 4.909 4.909 4.619 0.290 RESID 29 (H): CA 58.104 58.104 57.286 0.818 RESID 29 (H): CB 30.545 30.545 30.799 -0.254 RESID 29 (H): H 9.464 9.464 8.577 0.887 RESID 30 (C): N 119.946 119.946 114.909 5.037 RESID 30 (C): HA 4.811 4.811 4.891 -0.080 RESID 30 (C): CA 59.090 59.090 56.076 3.014 RESID 30 (C): CB 32.898 32.898 30.956 1.942 RESID 30 (C): H 8.710 8.710 7.755 0.955 RESID 31 (A): N 120.477 120.477 124.351 -3.874 RESID 31 (A): HA 4.284 4.284 4.603 -0.319 RESID 31 (A): CA 54.490 54.490 51.816 2.674 RESID 31 (A): CB 17.418 17.418 19.002 -1.583 RESID 31 (A): H 7.626 7.626 8.491 -0.865 RESID 32 (A): N 125.524 125.524 125.141 0.383 RESID 32 (A): HA 4.246 4.246 4.602 -0.356 RESID 32 (A): CA 53.840 53.840 52.275 1.565 RESID 32 (A): CB 20.334 20.334 22.026 -1.692 RESID 32 (A): H 9.152 9.152 8.377 0.775 RESID 33 (A): N 123.257 123.257 123.850 -0.593 RESID 33 (A): HA 5.410 5.410 5.692 -0.282 RESID 33 (A): CA 49.806 49.806 50.680 -0.874 RESID 33 (A): CB 19.628 19.628 20.608 -0.980 RESID 33 (A): H 8.490 8.490 8.569 -0.080 RESID 34 (F): N 118.220 118.220 120.632 -2.412 RESID 34 (F): HA 5.074 5.074 4.748 0.326 RESID 34 (F): CA 55.762 55.762 56.506 -0.744 RESID 34 (F): CB 39.222 39.222 40.929 -1.708 RESID 34 (F): H 8.948 8.948 8.526 0.422 RESID 35 (H): N 116.759 116.759 121.432 -4.673 RESID 35 (H): HA 4.886 4.886 4.832 0.054 RESID 35 (H): CA 56.138 56.138 54.652 1.486 RESID 35 (H): CB 32.023 32.023 31.406 0.617 RESID 35 (H): H 7.932 7.932 8.121 -0.189 RESID 36 (W): N 127.649 127.649 126.800 0.849 RESID 36 (W): HA 4.438 4.438 4.620 -0.182 RESID 36 (W): CA 62.373 62.373 62.211 0.163 RESID 36 (W): CB 29.324 29.324 29.727 -0.403 RESID 36 (W): H 9.421 9.421 9.114 0.307 RESID 37 (R): N 113.040 113.040 116.744 -3.704 RESID 37 (R): HA 4.404 4.404 4.311 0.093 RESID 37 (R): CA 57.473 57.473 58.964 -1.491 RESID 37 (R): CB 29.167 29.167 29.782 -0.615 RESID 37 (R): H 9.075 9.075 8.699 0.376 RESID 38 (C): N 116.493 116.493 115.125 1.368 RESID 38 (C): HA 4.218 4.218 4.485 -0.267 RESID 38 (C): CA 62.459 62.459 60.557 1.902 RESID 38 (C): CB 29.676 29.676 26.652 3.023 RESID 38 (C): H 7.169 7.169 8.021 -0.852 RESID 39 (H): N 118.220 118.220 117.080 1.140 RESID 39 (H): HA 4.223 4.223 4.442 -0.219 RESID 39 (H): CA 58.476 58.476 57.891 0.585 RESID 39 (H): CB 35.340 35.340 31.768 3.571 RESID 39 (H): H 7.562 7.562 7.725 -0.163 RESID 40 (F): N 117.157 117.157 116.985 0.172 RESID 40 (F): HA 4.783 4.783 4.813 -0.030 RESID 40 (F): CA 52.659 52.659 55.474 -2.815 RESID 40 (F): CB 38.807 38.807 38.685 0.122 RESID 40 (F): H 8.282 8.282 8.626 -0.344 RESID 41 (P): HA 4.487 4.487 4.564 -0.077 RESID 41 (P): CA 63.219 63.219 62.428 0.791 RESID 41 (P): CB 32.215 32.215 31.605 0.610 RESID 42 (A): N 123.001 123.001 120.740 2.261 RESID 42 (A): HA 4.358 4.358 4.436 -0.078 RESID 42 (A): CA 53.013 53.013 52.296 0.717 RESID 42 (A): CB 18.641 18.641 18.828 -0.187 RESID 42 (A): H 8.635 8.635 8.236 0.399 RESID 43 (G): N 108.291 108.291 107.716 0.575 RESID 43 (G): CA 45.466 45.466 44.917 0.549 RESID 43 (G): H 8.529 8.529 8.238 0.291 RESID 44 (T): N 113.961 113.961 117.345 -3.384 RESID 44 (T): HA 4.424 4.424 4.504 -0.080 RESID 44 (T): CA 62.074 62.074 62.968 -0.893 RESID 44 (T): CB 70.259 70.259 69.702 0.557 RESID 44 (T): H 7.971 7.971 8.048 -0.077 RESID 45 (S): N 120.467 120.467 118.985 1.482 RESID 45 (S): HA 4.280 4.280 4.605 -0.325 RESID 45 (S): CA 58.274 58.274 57.429 0.845 RESID 45 (S): CB 63.906 63.906 64.201 -0.296 RESID 45 (S): H 8.644 8.644 8.532 0.112 RESID 46 (R): N 124.196 124.196 125.313 -1.117 RESID 46 (R): HA 3.920 3.920 2.963 0.957 RESID 46 (R): CA 53.152 53.152 53.367 -0.215 RESID 46 (R): CB 29.902 29.902 29.321 0.581 RESID 46 (R): H 8.197 8.197 8.198 -0.001 RESID 47 (P): HA 4.298 4.298 4.421 -0.123 RESID 47 (P): CA 62.818 62.818 62.163 0.655 RESID 47 (P): CB 32.186 32.186 32.810 -0.625 RESID 48 (G): N 108.071 108.071 109.604 -1.533 RESID 48 (G): CA 45.679 45.679 45.760 -0.081 RESID 48 (G): H 8.492 8.492 8.597 -0.105 RESID 49 (T): N 111.151 111.151 114.783 -3.632 RESID 49 (T): HA 4.377 4.377 4.349 0.028 RESID 49 (T): CA 60.690 60.690 60.414 0.276 RESID 49 (T): CB 70.332 70.332 67.042 3.290 RESID 49 (T): H 7.669 7.669 7.599 0.070 RESID 50 (G): N 110.491 110.491 113.363 -2.872 RESID 50 (G): CA 46.181 46.181 44.664 1.517 RESID 50 (G): H 8.459 8.459 7.727 0.732 RESID 51 (L): N 121.407 121.407 123.010 -1.603 RESID 51 (L): HA 4.282 4.282 4.282 -0.000 RESID 51 (L): CA 56.368 56.368 55.598 0.770 RESID 51 (L): CB 42.819 42.819 42.283 0.536 RESID 51 (L): H 8.248 8.248 8.423 -0.175 RESID 52 (R): N 124.997 124.997 125.745 -0.748 RESID 52 (R): HA 5.847 5.847 4.890 0.957 RESID 52 (R): CA 54.131 54.131 55.030 -0.899 RESID 52 (R): CB 34.985 34.985 33.115 1.870 RESID 52 (R): H 8.639 8.639 8.545 0.094 RESID 53 (C): N 120.743 120.743 122.619 -1.876 RESID 53 (C): HA 3.493 3.493 4.586 -1.093 RESID 53 (C): CA 57.204 57.204 57.167 0.037 RESID 53 (C): CB 30.779 30.779 29.859 0.920 RESID 53 (C): H 8.933 8.933 8.678 0.255 RESID 54 (R): N 121.407 121.407 120.828 0.579 RESID 54 (R): HA 3.810 3.810 4.030 -0.220 RESID 54 (R): CA 59.387 59.387 59.236 0.151 RESID 54 (R): CB 28.883 28.883 29.416 -0.533 RESID 54 (R): H 10.380 10.380 8.731 1.649 RESID 55 (S): N 117.300 117.300 113.393 3.907 RESID 55 (S): HA 4.258 4.258 4.341 -0.083 RESID 55 (S): CA 61.216 61.216 61.240 -0.024 RESID 55 (S): CB 62.830 62.830 63.332 -0.502 RESID 55 (S): H 8.228 8.228 8.078 0.150 RESID 56 (C): N 122.602 122.602 119.254 3.348 RESID 56 (C): HA 4.186 4.186 4.271 -0.085 RESID 56 (C): CA 61.242 61.242 61.240 0.001 RESID 56 (C): CB 29.916 29.916 26.589 3.327 RESID 56 (C): H 7.999 7.999 7.715 0.284 RESID 57 (S): N 115.430 115.430 113.494 1.936 RESID 57 (S): HA 4.266 4.266 4.527 -0.261 RESID 57 (S): CA 59.992 59.992 59.766 0.226 RESID 57 (S): CB 63.492 63.492 63.370 0.122 RESID 57 (S): H 7.938 7.938 7.893 0.045 RESID 58 (G): N 109.391 109.391 111.411 -2.020 RESID 58 (G): CA 45.426 45.426 46.039 -0.613 RESID 58 (G): H 8.013 8.013 7.689 0.324 RESID 59 (D): N 120.345 120.345 120.784 -0.439 RESID 59 (D): HA 4.591 4.591 4.794 -0.203 RESID 59 (D): CA 54.292 54.292 54.109 0.183 RESID 59 (D): CB 41.083 41.083 41.454 -0.371 RESID 59 (D): H 8.130 8.130 8.308 -0.178 RESID 60 (V): N 119.548 119.548 123.773 -4.225 RESID 60 (V): HA 4.158 4.158 4.330 -0.172 RESID 60 (V): CA 61.915 61.915 61.959 -0.044 RESID 60 (V): CB 32.515 32.515 32.015 0.500 RESID 60 (V): H 8.072 8.072 8.315 -0.243 RESID 61 (T): N 121.407 121.407 122.030 -0.623 RESID 61 (T): HA 4.509 4.509 4.771 -0.262 RESID 61 (T): CA 59.848 59.848 60.469 -0.621 RESID 61 (T): CB 69.602 69.602 69.609 -0.007 RESID 61 (T): H 8.335 8.335 8.087 0.248 RESID 62 (P): HA 4.362 4.362 4.612 -0.250 RESID 62 (P): CA 62.903 62.903 62.363 0.540 RESID 62 (P): CB 31.949 31.949 32.687 -0.738 RESID 63 (A): N 125.923 125.923 123.539 2.384 RESID 63 (A): HA 4.538 4.538 4.507 0.031 RESID 63 (A): CA 50.268 50.268 50.353 -0.085 RESID 63 (A): CB 17.700 17.700 18.910 -1.210 RESID 63 (A): H 8.368 8.368 8.301 0.067 RESID 64 (P): HA 4.410 4.410 4.369 0.041 RESID 64 (P): CA 62.897 62.897 62.857 0.040 RESID 64 (P): CB 31.924 31.924 31.289 0.635 RESID 65 (V): N 120.526 120.526 124.295 -3.769 RESID 65 (V): HA 4.073 4.073 4.193 -0.120 RESID 65 (V): CA 62.326 62.326 62.114 0.212 RESID 65 (V): CB 32.080 32.080 33.107 -1.027 RESID 65 (V): H 8.270 8.270 8.152 0.118 N HA C CA CB H RESID 3 (M): 0.053 -0.237 ----- -0.239 -0.761 0.693 RESID 4 (E): 1.780 -0.116 ----- -0.466 0.545 -0.175 RESID 5 (G): 2.625 ----- ----- 0.843 ----- 0.213 RESID 6 (Q): -0.389 0.221 ----- -1.885 0.670 0.646 RESID 7 (Q): 1.693 -0.176 ----- 1.094 2.287 0.076 RESID 8 (N): 2.357 -0.036 ----- 0.050 -0.211 0.621 RESID 9 (L): 0.900 -0.169 ----- 1.398 2.832 0.314 RESID 10 (A): -3.035 0.166 ----- -0.084 -0.762 0.288 RESID 11 (P): ----- 0.133 ----- -0.205 1.404 ----- RESID 12 (G): -4.044 ----- ----- 0.277 ----- -0.294 RESID 13 (A): 0.337 -0.459 ----- 0.305 -0.765 0.245 RESID 14 (R): -4.778 -0.448 ----- -0.718 -1.982 -0.220 RESID 15 (C): 1.374 -0.593 ----- -0.077 4.494 -0.759 RESID 16 (G): 1.056 ----- ----- -0.330 ----- -0.155 RESID 17 (V): 2.480 0.106 ----- 0.509 0.526 0.961 RESID 18 (C): -1.716 0.195 ----- -1.406 1.224 -0.321 RESID 19 (G): 4.299 ----- ----- 0.866 ----- -0.847 RESID 20 (D): 2.286 0.151 ----- -0.755 1.052 0.791 RESID 21 (G): 4.061 ----- ----- 0.024 ----- 0.103 RESID 22 (T): -1.655 -0.591 ----- 0.541 -0.913 1.019 RESID 23 (D): 1.773 0.143 ----- -0.228 -0.841 0.651 RESID 24 (V): -7.009 -0.826 ----- 0.158 -1.454 -0.139 RESID 25 (L): -4.867 -0.074 ----- -1.965 0.136 -0.110 RESID 26 (R): -3.415 -0.233 ----- -0.694 0.380 -0.201 RESID 27 (C): 4.114 -0.524 ----- 1.896 1.694 0.751 RESID 28 (T): 2.053 -0.184 ----- 0.759 0.536 -0.126 RESID 29 (H): 4.594 0.290 ----- 0.818 -0.254 0.887 RESID 30 (C): 5.037 -0.080 ----- 3.014 1.942 0.955 RESID 31 (A): -3.874 -0.319 ----- 2.674 -1.583 -0.865 RESID 32 (A): 0.383 -0.356 ----- 1.565 -1.692 0.775 RESID 33 (A): -0.593 -0.282 ----- -0.874 -0.980 -0.080 RESID 34 (F): -2.412 0.326 ----- -0.744 -1.708 0.422 RESID 35 (H): -4.673 0.054 ----- 1.486 0.617 -0.189 RESID 36 (W): 0.849 -0.182 ----- 0.163 -0.403 0.307 RESID 37 (R): -3.704 0.093 ----- -1.491 -0.615 0.376 RESID 38 (C): 1.368 -0.267 ----- 1.902 3.023 -0.852 RESID 39 (H): 1.140 -0.219 ----- 0.585 3.571 -0.163 RESID 40 (F): 0.172 -0.030 ----- -2.815 0.122 -0.344 RESID 41 (P): ----- -0.077 ----- 0.791 0.610 ----- RESID 42 (A): 2.261 -0.078 ----- 0.717 -0.187 0.399 RESID 43 (G): 0.575 ----- ----- 0.549 ----- 0.291 RESID 44 (T): -3.384 -0.080 ----- -0.893 0.557 -0.077 RESID 45 (S): 1.482 -0.325 ----- 0.845 -0.296 0.112 RESID 46 (R): -1.117 0.957 ----- -0.215 0.581 -0.001 RESID 47 (P): ----- -0.123 ----- 0.655 -0.625 ----- RESID 48 (G): -1.533 ----- ----- -0.081 ----- -0.105 RESID 49 (T): -3.632 0.028 ----- 0.276 3.290 0.070 RESID 50 (G): -2.872 ----- ----- 1.517 ----- 0.732 RESID 51 (L): -1.603 -0.000 ----- 0.770 0.536 -0.175 RESID 52 (R): -0.748 0.957 ----- -0.899 1.870 0.094 RESID 53 (C): -1.876 -1.093 ----- 0.037 0.920 0.255 RESID 54 (R): 0.579 -0.220 ----- 0.151 -0.533 1.649 RESID 55 (S): 3.907 -0.083 ----- -0.024 -0.502 0.150 RESID 56 (C): 3.348 -0.085 ----- 0.001 3.327 0.284 RESID 57 (S): 1.936 -0.261 ----- 0.226 0.122 0.045 RESID 58 (G): -2.020 ----- ----- -0.613 ----- 0.324 RESID 59 (D): -0.439 -0.203 ----- 0.183 -0.371 -0.178 RESID 60 (V): -4.225 -0.172 ----- -0.044 0.500 -0.243 RESID 61 (T): -0.623 -0.262 ----- -0.621 -0.007 0.248 RESID 62 (P): ----- -0.250 ----- 0.540 -0.738 ----- RESID 63 (A): 2.384 0.031 ----- -0.085 -1.210 0.067 RESID 64 (P): ----- 0.041 ----- 0.040 0.635 ----- RESID 65 (V): -3.769 -0.120 ----- 0.212 -1.027 0.118 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 59 Average Difference: 0.155 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 72 Average Difference: 0.045 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 64 Average Difference: -0.161 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.480 ppm Count: 55 Average Difference: -0.345 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 59 Average Difference: -0.163 +/- 0.487 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.480 2.208 RESID 2 (A): HA 4.298 4.298 4.084 0.214 RESID 2 (A): CA 52.710 52.710 53.019 -0.309 RESID 2 (A): CB 19.235 19.235 18.767 0.468 RESID 2 (A): H 8.653 8.653 8.268 0.385 RESID 3 (M): N 119.289 119.289 117.721 1.568 RESID 3 (M): HA 4.426 4.426 4.493 -0.067 RESID 3 (M): CA 55.430 55.430 55.945 -0.515 RESID 3 (M): CB 32.532 32.532 33.015 -0.483 RESID 3 (M): H 8.545 8.545 7.948 0.597 RESID 4 (E): N 122.149 122.149 120.544 1.605 RESID 4 (E): HA 4.244 4.244 4.324 -0.080 RESID 4 (E): CA 57.031 57.031 56.350 0.681 RESID 4 (E): CB 30.006 30.006 29.916 0.090 RESID 4 (E): H 8.440 8.440 8.321 0.119 RESID 5 (G): N 110.051 110.051 108.678 1.373 RESID 5 (G): CA 45.408 45.408 44.528 0.880 RESID 5 (G): H 8.500 8.500 7.771 0.729 RESID 6 (Q): N 119.509 119.509 119.587 -0.078 RESID 6 (Q): HA 4.286 4.286 4.250 0.036 RESID 6 (Q): CA 56.000 56.000 57.248 -1.248 RESID 6 (Q): CB 29.208 29.208 28.829 0.379 RESID 6 (Q): H 8.242 8.242 8.276 -0.034 RESID 7 (Q): N 121.049 121.049 118.430 2.619 RESID 7 (Q): HA 4.261 4.261 4.514 -0.253 RESID 7 (Q): CA 56.104 56.104 54.963 1.141 RESID 7 (Q): CB 29.204 29.204 29.863 -0.659 RESID 7 (Q): H 8.534 8.534 8.041 0.493 RESID 8 (N): N 119.289 119.289 118.130 1.159 RESID 8 (N): HA 4.645 4.645 4.973 -0.328 RESID 8 (N): CA 53.107 53.107 52.760 0.347 RESID 8 (N): CB 38.519 38.519 40.819 -2.300 RESID 8 (N): H 8.486 8.486 8.513 -0.027 RESID 9 (L): N 122.204 122.204 126.755 -4.551 RESID 9 (L): HA 4.291 4.291 4.321 -0.030 RESID 9 (L): CA 54.716 54.716 54.174 0.542 RESID 9 (L): CB 42.397 42.397 40.213 2.184 RESID 9 (L): H 8.145 8.145 8.703 -0.558 RESID 10 (A): N 126.188 126.188 125.132 1.056 RESID 10 (A): HA 4.532 4.532 4.690 -0.158 RESID 10 (A): CA 50.337 50.337 49.574 0.763 RESID 10 (A): CB 17.793 17.793 19.727 -1.933 RESID 10 (A): H 8.324 8.324 8.005 0.319 RESID 11 (P): HA 4.364 4.364 4.425 -0.061 RESID 11 (P): CA 63.908 63.908 62.239 1.669 RESID 11 (P): CB 31.869 31.869 30.465 1.404 RESID 12 (G): N 108.951 108.951 108.145 0.806 RESID 12 (G): CA 45.221 45.221 44.874 0.347 RESID 12 (G): H 8.501 8.501 7.965 0.536 RESID 13 (A): N 123.134 123.134 127.070 -3.936 RESID 13 (A): HA 4.234 4.234 4.386 -0.152 RESID 13 (A): CA 52.109 52.109 51.943 0.166 RESID 13 (A): CB 19.525 19.525 17.934 1.591 RESID 13 (A): H 7.957 7.957 8.307 -0.350 RESID 14 (R): N 116.759 116.759 120.968 -4.209 RESID 14 (R): HA 4.119 4.119 4.538 -0.419 RESID 14 (R): CA 53.810 53.810 55.548 -1.738 RESID 14 (R): CB 32.453 32.453 34.337 -1.885 RESID 14 (R): H 7.990 7.990 7.862 0.128 RESID 15 (C): N 123.688 123.688 126.242 -2.554 RESID 15 (C): HA 4.017 4.017 5.090 -1.073 RESID 15 (C): CA 59.110 59.110 57.670 1.440 RESID 15 (C): CB 31.057 31.057 27.123 3.934 RESID 15 (C): H 7.646 7.646 8.449 -0.803 RESID 16 (G): N 117.749 117.749 116.349 1.400 RESID 16 (G): CA 46.785 46.785 46.783 0.002 RESID 16 (G): H 8.916 8.916 9.103 -0.187 RESID 17 (V): N 122.602 122.602 119.495 3.107 RESID 17 (V): HA 4.014 4.014 4.019 -0.005 RESID 17 (V): CA 65.031 65.031 64.073 0.958 RESID 17 (V): CB 32.840 32.840 32.224 0.616 RESID 17 (V): H 8.856 8.856 7.768 1.088 RESID 18 (C): N 115.430 115.430 113.196 2.234 RESID 18 (C): HA 4.926 4.926 4.851 0.075 RESID 18 (C): CA 58.179 58.179 58.775 -0.596 RESID 18 (C): CB 31.611 31.611 30.640 0.971 RESID 18 (C): H 7.758 7.758 7.863 -0.105 RESID 19 (G): N 113.040 113.040 111.173 1.867 RESID 19 (G): CA 46.357 46.357 44.885 1.472 RESID 19 (G): H 8.029 8.029 8.718 -0.689 RESID 20 (D): N 123.399 123.399 121.208 2.191 RESID 20 (D): HA 5.007 5.007 4.842 0.165 RESID 20 (D): CA 53.514 53.514 53.128 0.386 RESID 20 (D): CB 44.542 44.542 42.860 1.682 RESID 20 (D): H 8.722 8.722 7.768 0.954 RESID 21 (G): N 111.371 111.371 109.114 2.257 RESID 21 (G): CA 45.107 45.107 44.848 0.259 RESID 21 (G): H 8.667 8.667 8.567 0.100 RESID 22 (T): N 118.220 118.220 115.856 2.364 RESID 22 (T): HA 3.979 3.979 4.282 -0.303 RESID 22 (T): CA 64.367 64.367 63.479 0.888 RESID 22 (T): CB 67.783 67.783 69.384 -1.601 RESID 22 (T): H 8.784 8.784 8.066 0.718 RESID 23 (D): N 127.251 127.251 123.114 4.137 RESID 23 (D): HA 4.301 4.301 4.304 -0.003 RESID 23 (D): CA 55.427 55.427 55.016 0.411 RESID 23 (D): CB 39.039 39.039 40.358 -1.319 RESID 23 (D): H 9.376 9.376 8.822 0.554 RESID 24 (V): N 111.371 111.371 118.289 -6.918 RESID 24 (V): HA 3.560 3.560 4.288 -0.728 RESID 24 (V): CA 61.716 61.716 61.570 0.146 RESID 24 (V): CB 32.292 32.292 33.080 -0.788 RESID 24 (V): H 7.402 7.402 8.053 -0.651 RESID 25 (L): N 123.908 123.908 129.577 -5.669 RESID 25 (L): HA 4.339 4.339 4.392 -0.053 RESID 25 (L): CA 52.522 52.522 53.999 -1.477 RESID 25 (L): CB 42.442 42.442 42.875 -0.433 RESID 25 (L): H 8.328 8.328 8.775 -0.447 RESID 26 (R): N 116.626 116.626 119.918 -3.292 RESID 26 (R): HA 5.101 5.101 5.276 -0.175 RESID 26 (R): CA 52.655 52.655 53.196 -0.541 RESID 26 (R): CB 31.668 31.668 31.270 0.397 RESID 26 (R): H 7.877 7.877 8.031 -0.154 RESID 27 (C): N 126.328 126.328 124.025 2.303 RESID 27 (C): HA 4.315 4.315 4.897 -0.582 RESID 27 (C): CA 60.398 60.398 59.291 1.107 RESID 27 (C): CB 30.667 30.667 28.594 2.073 RESID 27 (C): H 9.182 9.182 8.388 0.794 RESID 28 (T): N 122.470 122.470 121.722 0.748 RESID 28 (T): HA 4.166 4.166 4.426 -0.260 RESID 28 (T): CA 64.686 64.686 63.820 0.866 RESID 28 (T): CB 69.846 69.846 68.959 0.887 RESID 28 (T): H 8.956 8.956 9.098 -0.142 RESID 29 (H): N 123.908 123.908 119.122 4.786 RESID 29 (H): HA 4.909 4.909 4.648 0.261 RESID 29 (H): CA 58.104 58.104 57.173 0.931 RESID 29 (H): CB 30.545 30.545 31.216 -0.671 RESID 29 (H): H 9.464 9.464 8.314 1.150 RESID 30 (C): N 119.946 119.946 115.144 4.802 RESID 30 (C): HA 4.811 4.811 4.900 -0.089 RESID 30 (C): CA 59.090 59.090 56.191 2.899 RESID 30 (C): CB 32.898 32.898 30.920 1.978 RESID 30 (C): H 8.710 8.710 7.852 0.858 RESID 31 (A): N 120.477 120.477 124.367 -3.890 RESID 31 (A): HA 4.284 4.284 4.573 -0.289 RESID 31 (A): CA 54.490 54.490 51.845 2.645 RESID 31 (A): CB 17.418 17.418 18.869 -1.451 RESID 31 (A): H 7.626 7.626 8.503 -0.877 RESID 32 (A): N 125.524 125.524 125.572 -0.048 RESID 32 (A): HA 4.246 4.246 4.514 -0.268 RESID 32 (A): CA 53.840 53.840 52.560 1.280 RESID 32 (A): CB 20.334 20.334 22.139 -1.804 RESID 32 (A): H 9.152 9.152 8.246 0.906 RESID 33 (A): N 123.257 123.257 126.169 -2.912 RESID 33 (A): HA 5.410 5.410 5.642 -0.232 RESID 33 (A): CA 49.806 49.806 50.099 -0.293 RESID 33 (A): CB 19.628 19.628 20.193 -0.565 RESID 33 (A): H 8.490 8.490 8.810 -0.320 RESID 34 (F): N 118.220 118.220 120.207 -1.987 RESID 34 (F): HA 5.074 5.074 4.919 0.155 RESID 34 (F): CA 55.762 55.762 56.108 -0.346 RESID 34 (F): CB 39.222 39.222 41.140 -1.918 RESID 34 (F): H 8.948 8.948 8.667 0.281 RESID 35 (H): N 116.759 116.759 119.587 -2.828 RESID 35 (H): HA 4.886 4.886 4.952 -0.066 RESID 35 (H): CA 56.138 56.138 54.381 1.757 RESID 35 (H): CB 32.023 32.023 32.369 -0.346 RESID 35 (H): H 7.932 7.932 8.089 -0.157 RESID 36 (W): N 127.649 127.649 126.567 1.082 RESID 36 (W): HA 4.438 4.438 4.591 -0.153 RESID 36 (W): CA 62.373 62.373 62.125 0.248 RESID 36 (W): CB 29.324 29.324 30.065 -0.741 RESID 36 (W): H 9.421 9.421 9.095 0.326 RESID 37 (R): N 113.040 113.040 117.445 -4.405 RESID 37 (R): HA 4.404 4.404 4.294 0.110 RESID 37 (R): CA 57.473 57.473 59.122 -1.649 RESID 37 (R): CB 29.167 29.167 29.583 -0.416 RESID 37 (R): H 9.075 9.075 8.512 0.563 RESID 38 (C): N 116.493 116.493 114.655 1.838 RESID 38 (C): HA 4.218 4.218 4.438 -0.220 RESID 38 (C): CA 62.459 62.459 60.674 1.785 RESID 38 (C): CB 29.676 29.676 25.847 3.829 RESID 38 (C): H 7.169 7.169 8.427 -1.258 RESID 39 (H): N 118.220 118.220 116.442 1.778 RESID 39 (H): HA 4.223 4.223 4.378 -0.155 RESID 39 (H): CA 58.476 58.476 57.721 0.755 RESID 39 (H): CB 35.340 35.340 31.212 4.128 RESID 39 (H): H 7.562 7.562 7.645 -0.083 RESID 40 (F): N 117.157 117.157 117.743 -0.586 RESID 40 (F): HA 4.783 4.783 4.757 0.026 RESID 40 (F): CA 52.659 52.659 55.202 -2.543 RESID 40 (F): CB 38.807 38.807 39.481 -0.674 RESID 40 (F): H 8.282 8.282 8.367 -0.085 RESID 41 (P): HA 4.487 4.487 4.532 -0.045 RESID 41 (P): CA 63.219 63.219 62.684 0.536 RESID 41 (P): CB 32.215 32.215 32.524 -0.309 RESID 42 (A): N 123.001 123.001 122.621 0.380 RESID 42 (A): HA 4.358 4.358 4.228 0.130 RESID 42 (A): CA 53.013 53.013 54.054 -1.041 RESID 42 (A): CB 18.641 18.641 18.605 0.036 RESID 42 (A): H 8.635 8.635 8.502 0.133 RESID 43 (G): N 108.291 108.291 105.253 3.038 RESID 43 (G): CA 45.466 45.466 44.872 0.594 RESID 43 (G): H 8.529 8.529 8.076 0.453 RESID 44 (T): N 113.961 113.961 119.019 -5.058 RESID 44 (T): HA 4.424 4.424 4.469 -0.045 RESID 44 (T): CA 62.074 62.074 62.545 -0.471 RESID 44 (T): CB 70.259 70.259 69.650 0.609 RESID 44 (T): H 7.971 7.971 7.848 0.123 RESID 45 (S): N 120.467 120.467 121.234 -0.767 RESID 45 (S): HA 4.280 4.280 4.589 -0.309 RESID 45 (S): CA 58.274 58.274 57.846 0.428 RESID 45 (S): CB 63.906 63.906 64.230 -0.324 RESID 45 (S): H 8.644 8.644 8.714 -0.070 RESID 46 (R): N 124.196 124.196 125.055 -0.859 RESID 46 (R): HA 3.920 3.920 3.907 0.013 RESID 46 (R): CA 53.152 53.152 53.857 -0.705 RESID 46 (R): CB 29.902 29.902 29.419 0.483 RESID 46 (R): H 8.197 8.197 8.339 -0.142 RESID 47 (P): HA 4.298 4.298 4.423 -0.125 RESID 47 (P): CA 62.818 62.818 62.492 0.326 RESID 47 (P): CB 32.186 32.186 32.413 -0.227 RESID 48 (G): N 108.071 108.071 110.100 -2.029 RESID 48 (G): CA 45.679 45.679 46.160 -0.481 RESID 48 (G): H 8.492 8.492 8.765 -0.273 RESID 49 (T): N 111.151 111.151 111.910 -0.759 RESID 49 (T): HA 4.377 4.377 4.350 0.027 RESID 49 (T): CA 60.690 60.690 61.216 -0.526 RESID 49 (T): CB 70.332 70.332 69.218 1.114 RESID 49 (T): H 7.669 7.669 7.616 0.053 RESID 50 (G): N 110.491 110.491 108.869 1.622 RESID 50 (G): CA 46.181 46.181 44.509 1.672 RESID 50 (G): H 8.459 8.459 7.444 1.016 RESID 51 (L): N 121.407 121.407 122.111 -0.704 RESID 51 (L): HA 4.282 4.282 4.380 -0.098 RESID 51 (L): CA 56.368 56.368 54.841 1.527 RESID 51 (L): CB 42.819 42.819 42.165 0.654 RESID 51 (L): H 8.248 8.248 8.509 -0.261 RESID 52 (R): N 124.997 124.997 125.093 -0.096 RESID 52 (R): HA 5.847 5.847 4.863 0.984 RESID 52 (R): CA 54.131 54.131 54.843 -0.712 RESID 52 (R): CB 34.985 34.985 32.923 2.062 RESID 52 (R): H 8.639 8.639 8.546 0.093 RESID 53 (C): N 120.743 120.743 122.052 -1.309 RESID 53 (C): HA 3.493 3.493 3.885 -0.392 RESID 53 (C): CA 57.204 57.204 57.182 0.022 RESID 53 (C): CB 30.779 30.779 28.863 1.916 RESID 53 (C): H 8.933 8.933 8.556 0.377 RESID 54 (R): N 121.407 121.407 120.882 0.525 RESID 54 (R): HA 3.810 3.810 3.944 -0.134 RESID 54 (R): CA 59.387 59.387 60.291 -0.903 RESID 54 (R): CB 28.883 28.883 30.198 -1.315 RESID 54 (R): H 10.380 10.380 8.701 1.679 RESID 55 (S): N 117.300 117.300 115.269 2.031 RESID 55 (S): HA 4.258 4.258 4.279 -0.021 RESID 55 (S): CA 61.216 61.216 61.187 0.029 RESID 55 (S): CB 62.830 62.830 63.017 -0.188 RESID 55 (S): H 8.228 8.228 8.264 -0.036 RESID 56 (C): N 122.602 122.602 118.249 4.353 RESID 56 (C): HA 4.186 4.186 4.313 -0.127 RESID 56 (C): CA 61.242 61.242 60.524 0.718 RESID 56 (C): CB 29.916 29.916 26.326 3.590 RESID 56 (C): H 7.999 7.999 7.750 0.249 RESID 57 (S): N 115.430 115.430 114.065 1.365 RESID 57 (S): HA 4.266 4.266 4.452 -0.186 RESID 57 (S): CA 59.992 59.992 59.572 0.420 RESID 57 (S): CB 63.492 63.492 63.635 -0.143 RESID 57 (S): H 7.938 7.938 7.655 0.283 RESID 58 (G): N 109.391 109.391 109.163 0.228 RESID 58 (G): CA 45.426 45.426 45.020 0.406 RESID 58 (G): H 8.013 8.013 7.726 0.287 RESID 59 (D): N 120.345 120.345 123.858 -3.513 RESID 59 (D): HA 4.591 4.591 4.742 -0.151 RESID 59 (D): CA 54.292 54.292 54.016 0.276 RESID 59 (D): CB 41.083 41.083 40.154 0.929 RESID 59 (D): H 8.130 8.130 8.054 0.076 RESID 60 (V): N 119.548 119.548 122.049 -2.501 RESID 60 (V): HA 4.158 4.158 4.136 0.022 RESID 60 (V): CA 61.915 61.915 61.974 -0.059 RESID 60 (V): CB 32.515 32.515 32.138 0.377 RESID 60 (V): H 8.072 8.072 7.641 0.431 RESID 61 (T): N 121.407 121.407 122.910 -1.503 RESID 61 (T): HA 4.509 4.509 4.456 0.053 RESID 61 (T): CA 59.848 59.848 59.717 0.131 RESID 61 (T): CB 69.602 69.602 69.031 0.571 RESID 61 (T): H 8.335 8.335 8.272 0.063 RESID 62 (P): HA 4.362 4.362 4.477 -0.115 RESID 62 (P): CA 62.903 62.903 62.637 0.266 RESID 62 (P): CB 31.949 31.949 32.424 -0.475 RESID 63 (A): N 125.923 125.923 126.010 -0.087 RESID 63 (A): HA 4.538 4.538 4.667 -0.129 RESID 63 (A): CA 50.268 50.268 49.781 0.487 RESID 63 (A): CB 17.700 17.700 19.489 -1.789 RESID 63 (A): H 8.368 8.368 8.219 0.149 RESID 64 (P): HA 4.410 4.410 4.453 -0.043 RESID 64 (P): CA 62.897 62.897 63.032 -0.135 RESID 64 (P): CB 31.924 31.924 30.363 1.561 RESID 65 (V): N 120.526 120.526 121.536 -1.010 RESID 65 (V): HA 4.073 4.073 4.416 -0.343 RESID 65 (V): CA 62.326 62.326 60.814 1.512 RESID 65 (V): CB 32.080 32.080 34.340 -2.260 RESID 65 (V): H 8.270 8.270 8.067 0.203 N HA C CA CB H RESID 3 (M): 1.568 -0.067 ----- -0.515 -0.483 0.597 RESID 4 (E): 1.605 -0.080 ----- 0.681 0.090 0.119 RESID 5 (G): 1.373 ----- ----- 0.880 ----- 0.729 RESID 6 (Q): -0.078 0.036 ----- -1.248 0.379 -0.034 RESID 7 (Q): 2.619 -0.253 ----- 1.141 -0.659 0.493 RESID 8 (N): 1.159 -0.328 ----- 0.347 -2.300 -0.027 RESID 9 (L): -4.551 -0.030 ----- 0.542 2.184 -0.558 RESID 10 (A): 1.056 -0.158 ----- 0.763 -1.933 0.319 RESID 11 (P): ----- -0.061 ----- 1.669 1.404 ----- RESID 12 (G): 0.806 ----- ----- 0.347 ----- 0.536 RESID 13 (A): -3.936 -0.152 ----- 0.166 1.591 -0.350 RESID 14 (R): -4.209 -0.419 ----- -1.738 -1.885 0.128 RESID 15 (C): -2.554 -1.073 ----- 1.440 3.934 -0.803 RESID 16 (G): 1.400 ----- ----- 0.002 ----- -0.187 RESID 17 (V): 3.107 -0.005 ----- 0.958 0.616 1.088 RESID 18 (C): 2.234 0.075 ----- -0.596 0.971 -0.105 RESID 19 (G): 1.867 ----- ----- 1.472 ----- -0.689 RESID 20 (D): 2.191 0.165 ----- 0.386 1.682 0.954 RESID 21 (G): 2.257 ----- ----- 0.259 ----- 0.100 RESID 22 (T): 2.364 -0.303 ----- 0.888 -1.601 0.718 RESID 23 (D): 4.137 -0.003 ----- 0.411 -1.319 0.554 RESID 24 (V): -6.918 -0.728 ----- 0.146 -0.788 -0.651 RESID 25 (L): -5.669 -0.053 ----- -1.477 -0.433 -0.447 RESID 26 (R): -3.292 -0.175 ----- -0.541 0.397 -0.154 RESID 27 (C): 2.303 -0.582 ----- 1.107 2.073 0.794 RESID 28 (T): 0.748 -0.260 ----- 0.866 0.887 -0.142 RESID 29 (H): 4.786 0.261 ----- 0.931 -0.671 1.150 RESID 30 (C): 4.802 -0.089 ----- 2.899 1.978 0.858 RESID 31 (A): -3.890 -0.289 ----- 2.645 -1.451 -0.877 RESID 32 (A): -0.048 -0.268 ----- 1.280 -1.804 0.906 RESID 33 (A): -2.912 -0.232 ----- -0.293 -0.565 -0.320 RESID 34 (F): -1.987 0.155 ----- -0.346 -1.918 0.281 RESID 35 (H): -2.828 -0.066 ----- 1.757 -0.346 -0.157 RESID 36 (W): 1.082 -0.153 ----- 0.248 -0.741 0.326 RESID 37 (R): -4.405 0.110 ----- -1.649 -0.416 0.563 RESID 38 (C): 1.838 -0.220 ----- 1.785 3.829 -1.258 RESID 39 (H): 1.778 -0.155 ----- 0.755 4.128 -0.083 RESID 40 (F): -0.586 0.026 ----- -2.543 -0.674 -0.085 RESID 41 (P): ----- -0.045 ----- 0.536 -0.309 ----- RESID 42 (A): 0.380 0.130 ----- -1.041 0.036 0.133 RESID 43 (G): 3.038 ----- ----- 0.594 ----- 0.453 RESID 44 (T): -5.058 -0.045 ----- -0.471 0.609 0.123 RESID 45 (S): -0.767 -0.309 ----- 0.428 -0.324 -0.070 RESID 46 (R): -0.859 0.013 ----- -0.705 0.483 -0.142 RESID 47 (P): ----- -0.125 ----- 0.326 -0.227 ----- RESID 48 (G): -2.029 ----- ----- -0.481 ----- -0.273 RESID 49 (T): -0.759 0.027 ----- -0.526 1.114 0.053 RESID 50 (G): 1.622 ----- ----- 1.672 ----- 1.016 RESID 51 (L): -0.704 -0.098 ----- 1.527 0.654 -0.261 RESID 52 (R): -0.096 0.984 ----- -0.712 2.062 0.093 RESID 53 (C): -1.309 -0.392 ----- 0.022 1.916 0.377 RESID 54 (R): 0.525 -0.134 ----- -0.903 -1.315 1.679 RESID 55 (S): 2.031 -0.021 ----- 0.029 -0.188 -0.036 RESID 56 (C): 4.353 -0.127 ----- 0.718 3.590 0.249 RESID 57 (S): 1.365 -0.186 ----- 0.420 -0.143 0.283 RESID 58 (G): 0.228 ----- ----- 0.406 ----- 0.287 RESID 59 (D): -3.513 -0.151 ----- 0.276 0.929 0.076 RESID 60 (V): -2.501 0.022 ----- -0.059 0.377 0.431 RESID 61 (T): -1.503 0.053 ----- 0.131 0.571 0.063 RESID 62 (P): ----- -0.115 ----- 0.266 -0.475 ----- RESID 63 (A): -0.087 -0.129 ----- 0.487 -1.789 0.149 RESID 64 (P): ----- -0.043 ----- -0.135 1.561 ----- RESID 65 (V): -1.010 -0.343 ----- 1.512 -2.260 0.203 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 59 Average Difference: 0.089 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 72 Average Difference: 0.051 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 64 Average Difference: -0.310 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 55 Average Difference: -0.245 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 59 Average Difference: -0.162 +/- 0.537 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 128.311 -4.623 RESID 2 (A): HA 4.298 4.298 4.086 0.212 RESID 2 (A): CA 52.710 52.710 53.571 -0.861 RESID 2 (A): CB 19.235 19.235 18.607 0.628 RESID 2 (A): H 8.653 8.653 8.431 0.222 RESID 3 (M): N 119.289 119.289 118.610 0.679 RESID 3 (M): HA 4.426 4.426 4.733 -0.307 RESID 3 (M): CA 55.430 55.430 55.079 0.351 RESID 3 (M): CB 32.532 32.532 34.623 -2.091 RESID 3 (M): H 8.545 8.545 7.929 0.616 RESID 4 (E): N 122.149 122.149 124.035 -1.886 RESID 4 (E): HA 4.244 4.244 4.294 -0.050 RESID 4 (E): CA 57.031 57.031 56.732 0.299 RESID 4 (E): CB 30.006 30.006 30.035 -0.029 RESID 4 (E): H 8.440 8.440 8.651 -0.211 RESID 5 (G): N 110.051 110.051 110.298 -0.247 RESID 5 (G): CA 45.408 45.408 45.103 0.305 RESID 5 (G): H 8.500 8.500 8.182 0.318 RESID 6 (Q): N 119.509 119.509 121.967 -2.458 RESID 6 (Q): HA 4.286 4.286 4.233 0.053 RESID 6 (Q): CA 56.000 56.000 55.629 0.371 RESID 6 (Q): CB 29.208 29.208 29.024 0.184 RESID 6 (Q): H 8.242 8.242 8.284 -0.042 RESID 7 (Q): N 121.049 121.049 120.418 0.631 RESID 7 (Q): HA 4.261 4.261 4.252 0.009 RESID 7 (Q): CA 56.104 56.104 55.610 0.494 RESID 7 (Q): CB 29.204 29.204 27.709 1.495 RESID 7 (Q): H 8.534 8.534 8.289 0.245 RESID 8 (N): N 119.289 119.289 119.876 -0.587 RESID 8 (N): HA 4.645 4.645 4.618 0.027 RESID 8 (N): CA 53.107 53.107 54.658 -1.551 RESID 8 (N): CB 38.519 38.519 38.845 -0.326 RESID 8 (N): H 8.486 8.486 8.282 0.204 RESID 9 (L): N 122.204 122.204 122.136 0.068 RESID 9 (L): HA 4.291 4.291 4.502 -0.211 RESID 9 (L): CA 54.716 54.716 54.193 0.523 RESID 9 (L): CB 42.397 42.397 42.963 -0.566 RESID 9 (L): H 8.145 8.145 7.785 0.360 RESID 10 (A): N 126.188 126.188 129.752 -3.564 RESID 10 (A): HA 4.532 4.532 4.481 0.051 RESID 10 (A): CA 50.337 50.337 50.000 0.337 RESID 10 (A): CB 17.793 17.793 18.547 -0.754 RESID 10 (A): H 8.324 8.324 8.422 -0.098 RESID 11 (P): HA 4.364 4.364 4.342 0.022 RESID 11 (P): CA 63.908 63.908 63.381 0.527 RESID 11 (P): CB 31.869 31.869 31.112 0.757 RESID 12 (G): N 108.951 108.951 110.109 -1.158 RESID 12 (G): CA 45.221 45.221 45.144 0.077 RESID 12 (G): H 8.501 8.501 8.057 0.444 RESID 13 (A): N 123.134 123.134 124.770 -1.636 RESID 13 (A): HA 4.234 4.234 4.435 -0.201 RESID 13 (A): CA 52.109 52.109 51.872 0.237 RESID 13 (A): CB 19.525 19.525 17.575 1.950 RESID 13 (A): H 7.957 7.957 8.168 -0.211 RESID 14 (R): N 116.759 116.759 121.172 -4.413 RESID 14 (R): HA 4.119 4.119 4.490 -0.371 RESID 14 (R): CA 53.810 53.810 55.709 -1.899 RESID 14 (R): CB 32.453 32.453 34.158 -1.705 RESID 14 (R): H 7.990 7.990 7.923 0.067 RESID 15 (C): N 123.688 123.688 125.274 -1.586 RESID 15 (C): HA 4.017 4.017 4.821 -0.804 RESID 15 (C): CA 59.110 59.110 59.030 0.080 RESID 15 (C): CB 31.057 31.057 26.818 4.239 RESID 15 (C): H 7.646 7.646 8.871 -1.225 RESID 16 (G): N 117.749 117.749 116.158 1.591 RESID 16 (G): CA 46.785 46.785 46.463 0.322 RESID 16 (G): H 8.916 8.916 8.904 0.012 RESID 17 (V): N 122.602 122.602 121.962 0.640 RESID 17 (V): HA 4.014 4.014 3.878 0.136 RESID 17 (V): CA 65.031 65.031 64.912 0.119 RESID 17 (V): CB 32.840 32.840 31.724 1.116 RESID 17 (V): H 8.856 8.856 8.039 0.817 RESID 18 (C): N 115.430 115.430 114.097 1.333 RESID 18 (C): HA 4.926 4.926 4.847 0.079 RESID 18 (C): CA 58.179 58.179 58.430 -0.251 RESID 18 (C): CB 31.611 31.611 30.517 1.095 RESID 18 (C): H 7.758 7.758 8.158 -0.400 RESID 19 (G): N 113.040 113.040 111.315 1.725 RESID 19 (G): CA 46.357 46.357 45.001 1.357 RESID 19 (G): H 8.029 8.029 8.300 -0.271 RESID 20 (D): N 123.399 123.399 119.101 4.298 RESID 20 (D): HA 5.007 5.007 4.904 0.103 RESID 20 (D): CA 53.514 53.514 53.231 0.283 RESID 20 (D): CB 44.542 44.542 44.111 0.431 RESID 20 (D): H 8.722 8.722 7.874 0.848 RESID 21 (G): N 111.371 111.371 108.730 2.641 RESID 21 (G): CA 45.107 45.107 44.574 0.533 RESID 21 (G): H 8.667 8.667 8.539 0.128 RESID 22 (T): N 118.220 118.220 119.157 -0.937 RESID 22 (T): HA 3.979 3.979 4.336 -0.357 RESID 22 (T): CA 64.367 64.367 63.733 0.634 RESID 22 (T): CB 67.783 67.783 69.135 -1.353 RESID 22 (T): H 8.784 8.784 8.247 0.537 RESID 23 (D): N 127.251 127.251 123.278 3.973 RESID 23 (D): HA 4.301 4.301 4.284 0.017 RESID 23 (D): CA 55.427 55.427 55.287 0.140 RESID 23 (D): CB 39.039 39.039 40.093 -1.054 RESID 23 (D): H 9.376 9.376 8.813 0.563 RESID 24 (V): N 111.371 111.371 118.642 -7.271 RESID 24 (V): HA 3.560 3.560 3.507 0.053 RESID 24 (V): CA 61.716 61.716 60.614 1.103 RESID 24 (V): CB 32.292 32.292 32.820 -0.528 RESID 24 (V): H 7.402 7.402 7.816 -0.414 RESID 25 (L): N 123.908 123.908 128.029 -4.121 RESID 25 (L): HA 4.339 4.339 4.398 -0.059 RESID 25 (L): CA 52.522 52.522 54.386 -1.864 RESID 25 (L): CB 42.442 42.442 42.901 -0.459 RESID 25 (L): H 8.328 8.328 7.700 0.628 RESID 26 (R): N 116.626 116.626 118.176 -1.550 RESID 26 (R): HA 5.101 5.101 5.275 -0.174 RESID 26 (R): CA 52.655 52.655 52.921 -0.266 RESID 26 (R): CB 31.668 31.668 32.173 -0.505 RESID 26 (R): H 7.877 7.877 7.812 0.065 RESID 27 (C): N 126.328 126.328 122.220 4.108 RESID 27 (C): HA 4.315 4.315 4.747 -0.432 RESID 27 (C): CA 60.398 60.398 59.338 1.060 RESID 27 (C): CB 30.667 30.667 28.666 2.001 RESID 27 (C): H 9.182 9.182 8.714 0.468 RESID 28 (T): N 122.470 122.470 122.109 0.361 RESID 28 (T): HA 4.166 4.166 4.309 -0.142 RESID 28 (T): CA 64.686 64.686 63.930 0.756 RESID 28 (T): CB 69.846 69.846 68.815 1.031 RESID 28 (T): H 8.956 8.956 8.923 0.033 RESID 29 (H): N 123.908 123.908 118.393 5.515 RESID 29 (H): HA 4.909 4.909 4.659 0.250 RESID 29 (H): CA 58.104 58.104 57.186 0.918 RESID 29 (H): CB 30.545 30.545 31.817 -1.272 RESID 29 (H): H 9.464 9.464 7.996 1.468 RESID 30 (C): N 119.946 119.946 117.189 2.757 RESID 30 (C): HA 4.811 4.811 4.722 0.089 RESID 30 (C): CA 59.090 59.090 57.363 1.727 RESID 30 (C): CB 32.898 32.898 30.997 1.901 RESID 30 (C): H 8.710 8.710 7.809 0.901 RESID 31 (A): N 120.477 120.477 124.598 -4.121 RESID 31 (A): HA 4.284 4.284 4.485 -0.201 RESID 31 (A): CA 54.490 54.490 51.886 2.604 RESID 31 (A): CB 17.418 17.418 18.820 -1.402 RESID 31 (A): H 7.626 7.626 8.444 -0.818 RESID 32 (A): N 125.524 125.524 125.740 -0.216 RESID 32 (A): HA 4.246 4.246 4.562 -0.316 RESID 32 (A): CA 53.840 53.840 52.496 1.344 RESID 32 (A): CB 20.334 20.334 21.490 -1.156 RESID 32 (A): H 9.152 9.152 8.425 0.727 RESID 33 (A): N 123.257 123.257 125.156 -1.899 RESID 33 (A): HA 5.410 5.410 5.392 0.018 RESID 33 (A): CA 49.806 49.806 50.381 -0.575 RESID 33 (A): CB 19.628 19.628 19.777 -0.149 RESID 33 (A): H 8.490 8.490 8.504 -0.014 RESID 34 (F): N 118.220 118.220 120.555 -2.335 RESID 34 (F): HA 5.074 5.074 4.858 0.216 RESID 34 (F): CA 55.762 55.762 56.428 -0.666 RESID 34 (F): CB 39.222 39.222 41.057 -1.835 RESID 34 (F): H 8.948 8.948 8.646 0.302 RESID 35 (H): N 116.759 116.759 121.335 -4.576 RESID 35 (H): HA 4.886 4.886 4.823 0.063 RESID 35 (H): CA 56.138 56.138 55.696 0.442 RESID 35 (H): CB 32.023 32.023 31.682 0.341 RESID 35 (H): H 7.932 7.932 8.178 -0.246 RESID 36 (W): N 127.649 127.649 123.896 3.753 RESID 36 (W): HA 4.438 4.438 4.541 -0.103 RESID 36 (W): CA 62.373 62.373 61.706 0.667 RESID 36 (W): CB 29.324 29.324 30.048 -0.724 RESID 36 (W): H 9.421 9.421 8.994 0.427 RESID 37 (R): N 113.040 113.040 117.666 -4.626 RESID 37 (R): HA 4.404 4.404 4.481 -0.077 RESID 37 (R): CA 57.473 57.473 58.597 -1.124 RESID 37 (R): CB 29.167 29.167 30.021 -0.854 RESID 37 (R): H 9.075 9.075 8.491 0.584 RESID 38 (C): N 116.493 116.493 114.735 1.758 RESID 38 (C): HA 4.218 4.218 4.532 -0.314 RESID 38 (C): CA 62.459 62.459 60.127 2.332 RESID 38 (C): CB 29.676 29.676 26.335 3.341 RESID 38 (C): H 7.169 7.169 8.252 -1.083 RESID 39 (H): N 118.220 118.220 116.041 2.179 RESID 39 (H): HA 4.223 4.223 4.342 -0.119 RESID 39 (H): CA 58.476 58.476 56.862 1.614 RESID 39 (H): CB 35.340 35.340 31.410 3.929 RESID 39 (H): H 7.562 7.562 7.724 -0.162 RESID 40 (F): N 117.157 117.157 117.586 -0.429 RESID 40 (F): HA 4.783 4.783 4.801 -0.018 RESID 40 (F): CA 52.659 52.659 55.212 -2.553 RESID 40 (F): CB 38.807 38.807 39.736 -0.929 RESID 40 (F): H 8.282 8.282 8.286 -0.004 RESID 41 (P): HA 4.487 4.487 4.576 -0.089 RESID 41 (P): CA 63.219 63.219 62.620 0.599 RESID 41 (P): CB 32.215 32.215 32.350 -0.135 RESID 42 (A): N 123.001 123.001 123.630 -0.629 RESID 42 (A): HA 4.358 4.358 4.178 0.180 RESID 42 (A): CA 53.013 53.013 54.136 -1.123 RESID 42 (A): CB 18.641 18.641 18.673 -0.032 RESID 42 (A): H 8.635 8.635 8.554 0.081 RESID 43 (G): N 108.291 108.291 104.378 3.913 RESID 43 (G): CA 45.466 45.466 45.141 0.325 RESID 43 (G): H 8.529 8.529 8.197 0.332 RESID 44 (T): N 113.961 113.961 118.400 -4.439 RESID 44 (T): HA 4.424 4.424 4.529 -0.105 RESID 44 (T): CA 62.074 62.074 62.647 -0.573 RESID 44 (T): CB 70.259 70.259 69.866 0.393 RESID 44 (T): H 7.971 7.971 7.732 0.239 RESID 45 (S): N 120.467 120.467 120.882 -0.415 RESID 45 (S): HA 4.280 4.280 4.609 -0.329 RESID 45 (S): CA 58.274 58.274 57.948 0.326 RESID 45 (S): CB 63.906 63.906 63.979 -0.073 RESID 45 (S): H 8.644 8.644 8.529 0.115 RESID 46 (R): N 124.196 124.196 124.429 -0.233 RESID 46 (R): HA 3.920 3.920 3.335 0.585 RESID 46 (R): CA 53.152 53.152 52.921 0.231 RESID 46 (R): CB 29.902 29.902 28.411 1.491 RESID 46 (R): H 8.197 8.197 8.095 0.102 RESID 47 (P): HA 4.298 4.298 4.426 -0.128 RESID 47 (P): CA 62.818 62.818 62.183 0.635 RESID 47 (P): CB 32.186 32.186 32.454 -0.268 RESID 48 (G): N 108.071 108.071 110.163 -2.092 RESID 48 (G): CA 45.679 45.679 46.459 -0.780 RESID 48 (G): H 8.492 8.492 8.630 -0.138 RESID 49 (T): N 111.151 111.151 114.239 -3.088 RESID 49 (T): HA 4.377 4.377 4.358 0.019 RESID 49 (T): CA 60.690 60.690 62.376 -1.686 RESID 49 (T): CB 70.332 70.332 69.649 0.683 RESID 49 (T): H 7.669 7.669 7.682 -0.013 RESID 50 (G): N 110.491 110.491 111.270 -0.779 RESID 50 (G): CA 46.181 46.181 44.145 2.037 RESID 50 (G): H 8.459 8.459 7.958 0.501 RESID 51 (L): N 121.407 121.407 121.334 0.073 RESID 51 (L): HA 4.282 4.282 4.324 -0.042 RESID 51 (L): CA 56.368 56.368 55.470 0.898 RESID 51 (L): CB 42.819 42.819 42.362 0.457 RESID 51 (L): H 8.248 8.248 8.100 0.148 RESID 52 (R): N 124.997 124.997 125.831 -0.834 RESID 52 (R): HA 5.847 5.847 4.823 1.024 RESID 52 (R): CA 54.131 54.131 54.790 -0.659 RESID 52 (R): CB 34.985 34.985 33.187 1.798 RESID 52 (R): H 8.639 8.639 8.564 0.075 RESID 53 (C): N 120.743 120.743 122.413 -1.670 RESID 53 (C): HA 3.493 3.493 4.286 -0.793 RESID 53 (C): CA 57.204 57.204 56.672 0.532 RESID 53 (C): CB 30.779 30.779 29.560 1.219 RESID 53 (C): H 8.933 8.933 8.666 0.267 RESID 54 (R): N 121.407 121.407 120.031 1.376 RESID 54 (R): HA 3.810 3.810 3.991 -0.181 RESID 54 (R): CA 59.387 59.387 59.402 -0.015 RESID 54 (R): CB 28.883 28.883 29.712 -0.829 RESID 54 (R): H 10.380 10.380 8.648 1.732 RESID 55 (S): N 117.300 117.300 115.210 2.090 RESID 55 (S): HA 4.258 4.258 4.315 -0.057 RESID 55 (S): CA 61.216 61.216 60.825 0.391 RESID 55 (S): CB 62.830 62.830 63.063 -0.233 RESID 55 (S): H 8.228 8.228 8.193 0.035 RESID 56 (C): N 122.602 122.602 120.603 1.999 RESID 56 (C): HA 4.186 4.186 4.378 -0.192 RESID 56 (C): CA 61.242 61.242 60.976 0.266 RESID 56 (C): CB 29.916 29.916 26.680 3.236 RESID 56 (C): H 7.999 7.999 7.637 0.362 RESID 57 (S): N 115.430 115.430 114.105 1.325 RESID 57 (S): HA 4.266 4.266 4.914 -0.648 RESID 57 (S): CA 59.992 59.992 57.608 2.384 RESID 57 (S): CB 63.492 63.492 62.568 0.924 RESID 57 (S): H 7.938 7.938 8.148 -0.210 RESID 58 (G): N 109.391 109.391 109.103 0.288 RESID 58 (G): CA 45.426 45.426 44.944 0.482 RESID 58 (G): H 8.013 8.013 7.544 0.469 RESID 59 (D): N 120.345 120.345 119.915 0.430 RESID 59 (D): HA 4.591 4.591 4.570 0.021 RESID 59 (D): CA 54.292 54.292 53.495 0.797 RESID 59 (D): CB 41.083 41.083 42.136 -1.053 RESID 59 (D): H 8.130 8.130 7.763 0.367 RESID 60 (V): N 119.548 119.548 121.051 -1.503 RESID 60 (V): HA 4.158 4.158 4.332 -0.174 RESID 60 (V): CA 61.915 61.915 61.928 -0.014 RESID 60 (V): CB 32.515 32.515 32.949 -0.434 RESID 60 (V): H 8.072 8.072 8.190 -0.118 RESID 61 (T): N 121.407 121.407 124.440 -3.033 RESID 61 (T): HA 4.509 4.509 4.672 -0.163 RESID 61 (T): CA 59.848 59.848 60.132 -0.284 RESID 61 (T): CB 69.602 69.602 69.453 0.149 RESID 61 (T): H 8.335 8.335 8.314 0.021 RESID 62 (P): HA 4.362 4.362 4.447 -0.085 RESID 62 (P): CA 62.903 62.903 63.071 -0.168 RESID 62 (P): CB 31.949 31.949 32.290 -0.341 RESID 63 (A): N 125.923 125.923 127.649 -1.726 RESID 63 (A): HA 4.538 4.538 4.566 -0.028 RESID 63 (A): CA 50.268 50.268 50.031 0.237 RESID 63 (A): CB 17.700 17.700 19.228 -1.528 RESID 63 (A): H 8.368 8.368 8.246 0.122 RESID 64 (P): HA 4.410 4.410 4.398 0.012 RESID 64 (P): CA 62.897 62.897 63.176 -0.279 RESID 64 (P): CB 31.924 31.924 30.691 1.233 RESID 65 (V): N 120.526 120.526 122.075 -1.549 RESID 65 (V): HA 4.073 4.073 4.296 -0.223 RESID 65 (V): CA 62.326 62.326 61.306 1.020 RESID 65 (V): CB 32.080 32.080 33.395 -1.315 RESID 65 (V): H 8.270 8.270 7.830 0.440 N HA C CA CB H RESID 3 (M): 0.679 -0.307 ----- 0.351 -2.091 0.616 RESID 4 (E): -1.886 -0.050 ----- 0.299 -0.029 -0.211 RESID 5 (G): -0.247 ----- ----- 0.305 ----- 0.318 RESID 6 (Q): -2.458 0.053 ----- 0.371 0.184 -0.042 RESID 7 (Q): 0.631 0.009 ----- 0.494 1.495 0.245 RESID 8 (N): -0.587 0.027 ----- -1.551 -0.326 0.204 RESID 9 (L): 0.068 -0.211 ----- 0.523 -0.566 0.360 RESID 10 (A): -3.564 0.051 ----- 0.337 -0.754 -0.098 RESID 11 (P): ----- 0.022 ----- 0.527 0.757 ----- RESID 12 (G): -1.158 ----- ----- 0.077 ----- 0.444 RESID 13 (A): -1.636 -0.201 ----- 0.237 1.950 -0.211 RESID 14 (R): -4.413 -0.371 ----- -1.899 -1.705 0.067 RESID 15 (C): -1.586 -0.804 ----- 0.080 4.239 -1.225 RESID 16 (G): 1.591 ----- ----- 0.322 ----- 0.012 RESID 17 (V): 0.640 0.136 ----- 0.119 1.116 0.817 RESID 18 (C): 1.333 0.079 ----- -0.251 1.095 -0.400 RESID 19 (G): 1.725 ----- ----- 1.357 ----- -0.271 RESID 20 (D): 4.298 0.103 ----- 0.283 0.431 0.848 RESID 21 (G): 2.641 ----- ----- 0.533 ----- 0.128 RESID 22 (T): -0.937 -0.357 ----- 0.634 -1.353 0.537 RESID 23 (D): 3.973 0.017 ----- 0.140 -1.054 0.563 RESID 24 (V): -7.271 0.053 ----- 1.103 -0.528 -0.414 RESID 25 (L): -4.121 -0.059 ----- -1.864 -0.459 0.628 RESID 26 (R): -1.550 -0.174 ----- -0.266 -0.505 0.065 RESID 27 (C): 4.108 -0.432 ----- 1.060 2.001 0.468 RESID 28 (T): 0.361 -0.142 ----- 0.756 1.031 0.033 RESID 29 (H): 5.515 0.250 ----- 0.918 -1.272 1.468 RESID 30 (C): 2.757 0.089 ----- 1.727 1.901 0.901 RESID 31 (A): -4.121 -0.201 ----- 2.604 -1.402 -0.818 RESID 32 (A): -0.216 -0.316 ----- 1.344 -1.156 0.727 RESID 33 (A): -1.899 0.018 ----- -0.575 -0.149 -0.014 RESID 34 (F): -2.335 0.216 ----- -0.666 -1.835 0.302 RESID 35 (H): -4.576 0.063 ----- 0.442 0.341 -0.246 RESID 36 (W): 3.753 -0.103 ----- 0.667 -0.724 0.427 RESID 37 (R): -4.626 -0.077 ----- -1.124 -0.854 0.584 RESID 38 (C): 1.758 -0.314 ----- 2.332 3.341 -1.083 RESID 39 (H): 2.179 -0.119 ----- 1.614 3.929 -0.162 RESID 40 (F): -0.429 -0.018 ----- -2.553 -0.929 -0.004 RESID 41 (P): ----- -0.089 ----- 0.599 -0.135 ----- RESID 42 (A): -0.629 0.180 ----- -1.123 -0.032 0.081 RESID 43 (G): 3.913 ----- ----- 0.325 ----- 0.332 RESID 44 (T): -4.439 -0.105 ----- -0.573 0.393 0.239 RESID 45 (S): -0.415 -0.329 ----- 0.326 -0.073 0.115 RESID 46 (R): -0.233 0.585 ----- 0.231 1.491 0.102 RESID 47 (P): ----- -0.128 ----- 0.635 -0.268 ----- RESID 48 (G): -2.092 ----- ----- -0.780 ----- -0.138 RESID 49 (T): -3.088 0.019 ----- -1.686 0.683 -0.013 RESID 50 (G): -0.779 ----- ----- 2.037 ----- 0.501 RESID 51 (L): 0.073 -0.042 ----- 0.898 0.457 0.148 RESID 52 (R): -0.834 1.024 ----- -0.659 1.798 0.075 RESID 53 (C): -1.670 -0.793 ----- 0.532 1.219 0.267 RESID 54 (R): 1.376 -0.181 ----- -0.015 -0.829 1.732 RESID 55 (S): 2.090 -0.057 ----- 0.391 -0.233 0.035 RESID 56 (C): 1.999 -0.192 ----- 0.266 3.236 0.362 RESID 57 (S): 1.325 -0.648 ----- 2.384 0.924 -0.210 RESID 58 (G): 0.288 ----- ----- 0.482 ----- 0.469 RESID 59 (D): 0.430 0.021 ----- 0.797 -1.053 0.367 RESID 60 (V): -1.503 -0.174 ----- -0.014 -0.434 -0.118 RESID 61 (T): -3.033 -0.163 ----- -0.284 0.149 0.021 RESID 62 (P): ----- -0.085 ----- -0.168 -0.341 ----- RESID 63 (A): -1.726 -0.028 ----- 0.237 -1.528 0.122 RESID 64 (P): ----- 0.012 ----- -0.279 1.233 ----- RESID 65 (V): -1.549 -0.223 ----- 1.020 -1.315 0.440 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 59 Average Difference: 0.453 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 72 Average Difference: 0.055 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 64 Average Difference: -0.243 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 55 Average Difference: -0.220 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 59 Average Difference: -0.182 +/- 0.491 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.875 0.813 RESID 2 (A): HA 4.298 4.298 4.114 0.184 RESID 2 (A): CA 52.710 52.710 52.420 0.290 RESID 2 (A): CB 19.235 19.235 18.194 1.041 RESID 2 (A): H 8.653 8.653 8.115 0.538 RESID 3 (M): N 119.289 119.289 119.154 0.135 RESID 3 (M): HA 4.426 4.426 4.510 -0.084 RESID 3 (M): CA 55.430 55.430 55.214 0.216 RESID 3 (M): CB 32.532 32.532 33.393 -0.861 RESID 3 (M): H 8.545 8.545 7.856 0.689 RESID 4 (E): N 122.149 122.149 123.269 -1.120 RESID 4 (E): HA 4.244 4.244 4.367 -0.123 RESID 4 (E): CA 57.031 57.031 56.644 0.387 RESID 4 (E): CB 30.006 30.006 28.423 1.583 RESID 4 (E): H 8.440 8.440 8.630 -0.190 RESID 5 (G): N 110.051 110.051 110.439 -0.388 RESID 5 (G): CA 45.408 45.408 45.427 -0.019 RESID 5 (G): H 8.500 8.500 7.852 0.648 RESID 6 (Q): N 119.509 119.509 119.813 -0.304 RESID 6 (Q): HA 4.286 4.286 4.353 -0.067 RESID 6 (Q): CA 56.000 56.000 55.396 0.604 RESID 6 (Q): CB 29.208 29.208 29.460 -0.252 RESID 6 (Q): H 8.242 8.242 8.353 -0.111 RESID 7 (Q): N 121.049 121.049 120.937 0.112 RESID 7 (Q): HA 4.261 4.261 4.413 -0.152 RESID 7 (Q): CA 56.104 56.104 55.146 0.958 RESID 7 (Q): CB 29.204 29.204 28.605 0.600 RESID 7 (Q): H 8.534 8.534 8.061 0.473 RESID 8 (N): N 119.289 119.289 125.543 -6.254 RESID 8 (N): HA 4.645 4.645 4.731 -0.086 RESID 8 (N): CA 53.107 53.107 53.380 -0.273 RESID 8 (N): CB 38.519 38.519 38.042 0.477 RESID 8 (N): H 8.486 8.486 8.779 -0.293 RESID 9 (L): N 122.204 122.204 121.827 0.377 RESID 9 (L): HA 4.291 4.291 4.666 -0.375 RESID 9 (L): CA 54.716 54.716 54.486 0.230 RESID 9 (L): CB 42.397 42.397 44.720 -2.323 RESID 9 (L): H 8.145 8.145 7.816 0.329 RESID 10 (A): N 126.188 126.188 129.349 -3.161 RESID 10 (A): HA 4.532 4.532 4.655 -0.123 RESID 10 (A): CA 50.337 50.337 50.636 -0.299 RESID 10 (A): CB 17.793 17.793 18.453 -0.660 RESID 10 (A): H 8.324 8.324 8.196 0.128 RESID 11 (P): HA 4.364 4.364 4.428 -0.064 RESID 11 (P): CA 63.908 63.908 62.796 1.112 RESID 11 (P): CB 31.869 31.869 30.177 1.692 RESID 12 (G): N 108.951 108.951 109.390 -0.439 RESID 12 (G): CA 45.221 45.221 45.058 0.163 RESID 12 (G): H 8.501 8.501 8.175 0.326 RESID 13 (A): N 123.134 123.134 125.905 -2.771 RESID 13 (A): HA 4.234 4.234 4.529 -0.295 RESID 13 (A): CA 52.109 52.109 51.756 0.353 RESID 13 (A): CB 19.525 19.525 18.232 1.293 RESID 13 (A): H 7.957 7.957 8.347 -0.390 RESID 14 (R): N 116.759 116.759 120.874 -4.115 RESID 14 (R): HA 4.119 4.119 4.519 -0.400 RESID 14 (R): CA 53.810 53.810 54.830 -1.020 RESID 14 (R): CB 32.453 32.453 34.780 -2.327 RESID 14 (R): H 7.990 7.990 7.818 0.172 RESID 15 (C): N 123.688 123.688 123.115 0.573 RESID 15 (C): HA 4.017 4.017 4.568 -0.551 RESID 15 (C): CA 59.110 59.110 59.349 -0.239 RESID 15 (C): CB 31.057 31.057 27.255 3.802 RESID 15 (C): H 7.646 7.646 8.558 -0.912 RESID 16 (G): N 117.749 117.749 115.727 2.022 RESID 16 (G): CA 46.785 46.785 46.797 -0.012 RESID 16 (G): H 8.916 8.916 8.982 -0.066 RESID 17 (V): N 122.602 122.602 119.279 3.323 RESID 17 (V): HA 4.014 4.014 4.039 -0.025 RESID 17 (V): CA 65.031 65.031 64.084 0.947 RESID 17 (V): CB 32.840 32.840 31.844 0.996 RESID 17 (V): H 8.856 8.856 7.520 1.336 RESID 18 (C): N 115.430 115.430 117.720 -2.290 RESID 18 (C): HA 4.926 4.926 4.761 0.165 RESID 18 (C): CA 58.179 58.179 59.297 -1.118 RESID 18 (C): CB 31.611 31.611 29.345 2.266 RESID 18 (C): H 7.758 7.758 7.944 -0.186 RESID 19 (G): N 113.040 113.040 110.417 2.623 RESID 19 (G): CA 46.357 46.357 45.675 0.682 RESID 19 (G): H 8.029 8.029 8.802 -0.773 RESID 20 (D): N 123.399 123.399 118.057 5.342 RESID 20 (D): HA 5.007 5.007 4.843 0.164 RESID 20 (D): CA 53.514 53.514 52.637 0.877 RESID 20 (D): CB 44.542 44.542 44.062 0.480 RESID 20 (D): H 8.722 8.722 7.368 1.354 RESID 21 (G): N 111.371 111.371 108.823 2.548 RESID 21 (G): CA 45.107 45.107 44.618 0.489 RESID 21 (G): H 8.667 8.667 8.533 0.134 RESID 22 (T): N 118.220 118.220 119.365 -1.145 RESID 22 (T): HA 3.979 3.979 4.276 -0.297 RESID 22 (T): CA 64.367 64.367 64.042 0.325 RESID 22 (T): CB 67.783 67.783 69.175 -1.393 RESID 22 (T): H 8.784 8.784 8.713 0.071 RESID 23 (D): N 127.251 127.251 122.513 4.738 RESID 23 (D): HA 4.301 4.301 4.293 0.008 RESID 23 (D): CA 55.427 55.427 55.143 0.284 RESID 23 (D): CB 39.039 39.039 39.659 -0.620 RESID 23 (D): H 9.376 9.376 8.851 0.525 RESID 24 (V): N 111.371 111.371 117.066 -5.695 RESID 24 (V): HA 3.560 3.560 4.288 -0.728 RESID 24 (V): CA 61.716 61.716 61.001 0.715 RESID 24 (V): CB 32.292 32.292 33.430 -1.138 RESID 24 (V): H 7.402 7.402 7.644 -0.242 RESID 25 (L): N 123.908 123.908 126.973 -3.065 RESID 25 (L): HA 4.339 4.339 4.497 -0.158 RESID 25 (L): CA 52.522 52.522 53.891 -1.369 RESID 25 (L): CB 42.442 42.442 42.774 -0.332 RESID 25 (L): H 8.328 8.328 8.443 -0.115 RESID 26 (R): N 116.626 116.626 119.493 -2.867 RESID 26 (R): HA 5.101 5.101 5.407 -0.306 RESID 26 (R): CA 52.655 52.655 53.471 -0.816 RESID 26 (R): CB 31.668 31.668 31.880 -0.212 RESID 26 (R): H 7.877 7.877 8.065 -0.188 RESID 27 (C): N 126.328 126.328 121.174 5.154 RESID 27 (C): HA 4.315 4.315 5.051 -0.736 RESID 27 (C): CA 60.398 60.398 58.410 1.988 RESID 27 (C): CB 30.667 30.667 28.689 1.978 RESID 27 (C): H 9.182 9.182 8.423 0.759 RESID 28 (T): N 122.470 122.470 120.676 1.794 RESID 28 (T): HA 4.166 4.166 4.444 -0.278 RESID 28 (T): CA 64.686 64.686 64.065 0.621 RESID 28 (T): CB 69.846 69.846 69.442 0.404 RESID 28 (T): H 8.956 8.956 8.985 -0.029 RESID 29 (H): N 123.908 123.908 119.299 4.609 RESID 29 (H): HA 4.909 4.909 4.590 0.319 RESID 29 (H): CA 58.104 58.104 56.833 1.271 RESID 29 (H): CB 30.545 30.545 30.909 -0.364 RESID 29 (H): H 9.464 9.464 8.536 0.928 RESID 30 (C): N 119.946 119.946 114.796 5.150 RESID 30 (C): HA 4.811 4.811 4.877 -0.066 RESID 30 (C): CA 59.090 59.090 56.141 2.949 RESID 30 (C): CB 32.898 32.898 31.101 1.797 RESID 30 (C): H 8.710 8.710 7.781 0.929 RESID 31 (A): N 120.477 120.477 124.449 -3.972 RESID 31 (A): HA 4.284 4.284 4.597 -0.313 RESID 31 (A): CA 54.490 54.490 51.815 2.675 RESID 31 (A): CB 17.418 17.418 18.914 -1.496 RESID 31 (A): H 7.626 7.626 8.491 -0.865 RESID 32 (A): N 125.524 125.524 125.253 0.271 RESID 32 (A): HA 4.246 4.246 4.552 -0.306 RESID 32 (A): CA 53.840 53.840 52.433 1.407 RESID 32 (A): CB 20.334 20.334 21.814 -1.480 RESID 32 (A): H 9.152 9.152 8.331 0.821 RESID 33 (A): N 123.257 123.257 123.924 -0.667 RESID 33 (A): HA 5.410 5.410 5.699 -0.289 RESID 33 (A): CA 49.806 49.806 50.236 -0.430 RESID 33 (A): CB 19.628 19.628 20.703 -1.075 RESID 33 (A): H 8.490 8.490 8.536 -0.046 RESID 34 (F): N 118.220 118.220 119.738 -1.518 RESID 34 (F): HA 5.074 5.074 4.799 0.275 RESID 34 (F): CA 55.762 55.762 55.933 -0.171 RESID 34 (F): CB 39.222 39.222 40.940 -1.718 RESID 34 (F): H 8.948 8.948 8.669 0.279 RESID 35 (H): N 116.759 116.759 122.570 -5.811 RESID 35 (H): HA 4.886 4.886 4.776 0.110 RESID 35 (H): CA 56.138 56.138 54.776 1.362 RESID 35 (H): CB 32.023 32.023 31.119 0.904 RESID 35 (H): H 7.932 7.932 8.474 -0.542 RESID 36 (W): N 127.649 127.649 127.289 0.360 RESID 36 (W): HA 4.438 4.438 4.763 -0.325 RESID 36 (W): CA 62.373 62.373 62.251 0.122 RESID 36 (W): CB 29.324 29.324 29.877 -0.552 RESID 36 (W): H 9.421 9.421 9.177 0.244 RESID 37 (R): N 113.040 113.040 116.710 -3.670 RESID 37 (R): HA 4.404 4.404 4.268 0.136 RESID 37 (R): CA 57.473 57.473 59.150 -1.677 RESID 37 (R): CB 29.167 29.167 29.899 -0.732 RESID 37 (R): H 9.075 9.075 8.630 0.445 RESID 38 (C): N 116.493 116.493 115.651 0.842 RESID 38 (C): HA 4.218 4.218 4.511 -0.293 RESID 38 (C): CA 62.459 62.459 60.676 1.783 RESID 38 (C): CB 29.676 29.676 26.818 2.858 RESID 38 (C): H 7.169 7.169 7.954 -0.785 RESID 39 (H): N 118.220 118.220 116.478 1.742 RESID 39 (H): HA 4.223 4.223 4.331 -0.108 RESID 39 (H): CA 58.476 58.476 57.116 1.360 RESID 39 (H): CB 35.340 35.340 31.715 3.626 RESID 39 (H): H 7.562 7.562 7.621 -0.059 RESID 40 (F): N 117.157 117.157 117.123 0.034 RESID 40 (F): HA 4.783 4.783 4.826 -0.043 RESID 40 (F): CA 52.659 52.659 55.562 -2.903 RESID 40 (F): CB 38.807 38.807 38.731 0.076 RESID 40 (F): H 8.282 8.282 8.112 0.170 RESID 41 (P): HA 4.487 4.487 4.540 -0.053 RESID 41 (P): CA 63.219 63.219 63.122 0.097 RESID 41 (P): CB 32.215 32.215 31.531 0.684 RESID 42 (A): N 123.001 123.001 120.346 2.655 RESID 42 (A): HA 4.358 4.358 4.355 0.003 RESID 42 (A): CA 53.013 53.013 52.271 0.742 RESID 42 (A): CB 18.641 18.641 18.603 0.038 RESID 42 (A): H 8.635 8.635 7.953 0.682 RESID 43 (G): N 108.291 108.291 107.076 1.215 RESID 43 (G): CA 45.466 45.466 44.786 0.680 RESID 43 (G): H 8.529 8.529 7.991 0.538 RESID 44 (T): N 113.961 113.961 117.820 -3.859 RESID 44 (T): HA 4.424 4.424 4.406 0.018 RESID 44 (T): CA 62.074 62.074 62.999 -0.925 RESID 44 (T): CB 70.259 70.259 69.320 0.938 RESID 44 (T): H 7.971 7.971 7.930 0.041 RESID 45 (S): N 120.467 120.467 120.302 0.165 RESID 45 (S): HA 4.280 4.280 4.626 -0.346 RESID 45 (S): CA 58.274 58.274 57.525 0.749 RESID 45 (S): CB 63.906 63.906 64.461 -0.555 RESID 45 (S): H 8.644 8.644 8.576 0.068 RESID 46 (R): N 124.196 124.196 124.210 -0.014 RESID 46 (R): HA 3.920 3.920 3.063 0.857 RESID 46 (R): CA 53.152 53.152 53.563 -0.411 RESID 46 (R): CB 29.902 29.902 29.416 0.486 RESID 46 (R): H 8.197 8.197 8.194 0.003 RESID 47 (P): HA 4.298 4.298 4.406 -0.108 RESID 47 (P): CA 62.818 62.818 62.124 0.694 RESID 47 (P): CB 32.186 32.186 32.599 -0.413 RESID 48 (G): N 108.071 108.071 107.040 1.031 RESID 48 (G): CA 45.679 45.679 45.727 -0.048 RESID 48 (G): H 8.492 8.492 8.377 0.115 RESID 49 (T): N 111.151 111.151 112.246 -1.095 RESID 49 (T): HA 4.377 4.377 4.450 -0.073 RESID 49 (T): CA 60.690 60.690 60.806 -0.116 RESID 49 (T): CB 70.332 70.332 70.007 0.325 RESID 49 (T): H 7.669 7.669 7.335 0.334 RESID 50 (G): N 110.491 110.491 114.367 -3.876 RESID 50 (G): CA 46.181 46.181 44.807 1.374 RESID 50 (G): H 8.459 8.459 8.529 -0.070 RESID 51 (L): N 121.407 121.407 121.481 -0.074 RESID 51 (L): HA 4.282 4.282 4.526 -0.244 RESID 51 (L): CA 56.368 56.368 55.115 1.253 RESID 51 (L): CB 42.819 42.819 41.821 0.998 RESID 51 (L): H 8.248 8.248 8.011 0.237 RESID 52 (R): N 124.997 124.997 122.950 2.047 RESID 52 (R): HA 5.847 5.847 4.738 1.109 RESID 52 (R): CA 54.131 54.131 54.533 -0.402 RESID 52 (R): CB 34.985 34.985 33.762 1.223 RESID 52 (R): H 8.639 8.639 8.723 -0.084 RESID 53 (C): N 120.743 120.743 121.378 -0.635 RESID 53 (C): HA 3.493 3.493 3.269 0.224 RESID 53 (C): CA 57.204 57.204 57.366 -0.162 RESID 53 (C): CB 30.779 30.779 28.421 2.358 RESID 53 (C): H 8.933 8.933 8.443 0.490 RESID 54 (R): N 121.407 121.407 120.039 1.368 RESID 54 (R): HA 3.810 3.810 3.863 -0.053 RESID 54 (R): CA 59.387 59.387 58.656 0.731 RESID 54 (R): CB 28.883 28.883 29.639 -0.756 RESID 54 (R): H 10.380 10.380 8.688 1.692 RESID 55 (S): N 117.300 117.300 113.643 3.657 RESID 55 (S): HA 4.258 4.258 4.363 -0.105 RESID 55 (S): CA 61.216 61.216 60.799 0.417 RESID 55 (S): CB 62.830 62.830 63.178 -0.348 RESID 55 (S): H 8.228 8.228 8.043 0.185 RESID 56 (C): N 122.602 122.602 120.146 2.456 RESID 56 (C): HA 4.186 4.186 4.412 -0.226 RESID 56 (C): CA 61.242 61.242 61.058 0.184 RESID 56 (C): CB 29.916 29.916 26.483 3.433 RESID 56 (C): H 7.999 7.999 7.631 0.368 RESID 57 (S): N 115.430 115.430 114.729 0.701 RESID 57 (S): HA 4.266 4.266 4.473 -0.207 RESID 57 (S): CA 59.992 59.992 58.992 1.000 RESID 57 (S): CB 63.492 63.492 62.384 1.108 RESID 57 (S): H 7.938 7.938 7.713 0.225 RESID 58 (G): N 109.391 109.391 109.591 -0.200 RESID 58 (G): CA 45.426 45.426 45.857 -0.431 RESID 58 (G): H 8.013 8.013 7.483 0.530 RESID 59 (D): N 120.345 120.345 122.057 -1.712 RESID 59 (D): HA 4.591 4.591 4.793 -0.202 RESID 59 (D): CA 54.292 54.292 53.005 1.287 RESID 59 (D): CB 41.083 41.083 40.294 0.789 RESID 59 (D): H 8.130 8.130 7.960 0.170 RESID 60 (V): N 119.548 119.548 122.560 -3.012 RESID 60 (V): HA 4.158 4.158 4.536 -0.378 RESID 60 (V): CA 61.915 61.915 61.154 0.761 RESID 60 (V): CB 32.515 32.515 34.028 -1.513 RESID 60 (V): H 8.072 8.072 7.676 0.396 RESID 61 (T): N 121.407 121.407 125.621 -4.214 RESID 61 (T): HA 4.509 4.509 4.665 -0.156 RESID 61 (T): CA 59.848 59.848 59.682 0.166 RESID 61 (T): CB 69.602 69.602 68.929 0.673 RESID 61 (T): H 8.335 8.335 8.310 0.025 RESID 62 (P): HA 4.362 4.362 4.386 -0.024 RESID 62 (P): CA 62.903 62.903 62.940 -0.036 RESID 62 (P): CB 31.949 31.949 32.349 -0.400 RESID 63 (A): N 125.923 125.923 127.770 -1.847 RESID 63 (A): HA 4.538 4.538 4.550 -0.012 RESID 63 (A): CA 50.268 50.268 50.582 -0.314 RESID 63 (A): CB 17.700 17.700 19.626 -1.926 RESID 63 (A): H 8.368 8.368 8.295 0.073 RESID 64 (P): HA 4.410 4.410 4.489 -0.079 RESID 64 (P): CA 62.897 62.897 62.929 -0.032 RESID 64 (P): CB 31.924 31.924 29.869 2.055 RESID 65 (V): N 120.526 120.526 115.847 4.679 RESID 65 (V): HA 4.073 4.073 4.457 -0.384 RESID 65 (V): CA 62.326 62.326 60.398 1.928 RESID 65 (V): CB 32.080 32.080 33.750 -1.670 RESID 65 (V): H 8.270 8.270 7.981 0.289 N HA C CA CB H RESID 3 (M): 0.135 -0.084 ----- 0.216 -0.861 0.689 RESID 4 (E): -1.120 -0.123 ----- 0.387 1.583 -0.190 RESID 5 (G): -0.388 ----- ----- -0.019 ----- 0.648 RESID 6 (Q): -0.304 -0.067 ----- 0.604 -0.252 -0.111 RESID 7 (Q): 0.112 -0.152 ----- 0.958 0.600 0.473 RESID 8 (N): -6.254 -0.086 ----- -0.273 0.477 -0.293 RESID 9 (L): 0.377 -0.375 ----- 0.230 -2.323 0.329 RESID 10 (A): -3.161 -0.123 ----- -0.299 -0.660 0.128 RESID 11 (P): ----- -0.064 ----- 1.112 1.692 ----- RESID 12 (G): -0.439 ----- ----- 0.163 ----- 0.326 RESID 13 (A): -2.771 -0.295 ----- 0.353 1.293 -0.390 RESID 14 (R): -4.115 -0.400 ----- -1.020 -2.327 0.172 RESID 15 (C): 0.573 -0.551 ----- -0.239 3.802 -0.912 RESID 16 (G): 2.022 ----- ----- -0.012 ----- -0.066 RESID 17 (V): 3.323 -0.025 ----- 0.947 0.996 1.336 RESID 18 (C): -2.290 0.165 ----- -1.118 2.266 -0.186 RESID 19 (G): 2.623 ----- ----- 0.682 ----- -0.773 RESID 20 (D): 5.342 0.164 ----- 0.877 0.480 1.354 RESID 21 (G): 2.548 ----- ----- 0.489 ----- 0.134 RESID 22 (T): -1.145 -0.297 ----- 0.325 -1.393 0.071 RESID 23 (D): 4.738 0.008 ----- 0.284 -0.620 0.525 RESID 24 (V): -5.695 -0.728 ----- 0.715 -1.138 -0.242 RESID 25 (L): -3.065 -0.158 ----- -1.369 -0.332 -0.115 RESID 26 (R): -2.867 -0.306 ----- -0.816 -0.212 -0.188 RESID 27 (C): 5.154 -0.736 ----- 1.988 1.978 0.759 RESID 28 (T): 1.794 -0.278 ----- 0.621 0.404 -0.029 RESID 29 (H): 4.609 0.319 ----- 1.271 -0.364 0.928 RESID 30 (C): 5.150 -0.066 ----- 2.949 1.797 0.929 RESID 31 (A): -3.972 -0.313 ----- 2.675 -1.496 -0.865 RESID 32 (A): 0.271 -0.306 ----- 1.407 -1.480 0.821 RESID 33 (A): -0.667 -0.289 ----- -0.430 -1.075 -0.046 RESID 34 (F): -1.518 0.275 ----- -0.171 -1.718 0.279 RESID 35 (H): -5.811 0.110 ----- 1.362 0.904 -0.542 RESID 36 (W): 0.360 -0.325 ----- 0.122 -0.552 0.244 RESID 37 (R): -3.670 0.136 ----- -1.677 -0.732 0.445 RESID 38 (C): 0.842 -0.293 ----- 1.783 2.858 -0.785 RESID 39 (H): 1.742 -0.108 ----- 1.360 3.626 -0.059 RESID 40 (F): 0.034 -0.043 ----- -2.903 0.076 0.170 RESID 41 (P): ----- -0.053 ----- 0.097 0.684 ----- RESID 42 (A): 2.655 0.003 ----- 0.742 0.038 0.682 RESID 43 (G): 1.215 ----- ----- 0.680 ----- 0.538 RESID 44 (T): -3.859 0.018 ----- -0.925 0.938 0.041 RESID 45 (S): 0.165 -0.346 ----- 0.749 -0.555 0.068 RESID 46 (R): -0.014 0.857 ----- -0.411 0.486 0.003 RESID 47 (P): ----- -0.108 ----- 0.694 -0.413 ----- RESID 48 (G): 1.031 ----- ----- -0.048 ----- 0.115 RESID 49 (T): -1.095 -0.073 ----- -0.116 0.325 0.334 RESID 50 (G): -3.876 ----- ----- 1.374 ----- -0.070 RESID 51 (L): -0.074 -0.244 ----- 1.253 0.998 0.237 RESID 52 (R): 2.047 1.109 ----- -0.402 1.223 -0.084 RESID 53 (C): -0.635 0.224 ----- -0.162 2.358 0.490 RESID 54 (R): 1.368 -0.053 ----- 0.731 -0.756 1.692 RESID 55 (S): 3.657 -0.105 ----- 0.417 -0.348 0.185 RESID 56 (C): 2.456 -0.226 ----- 0.184 3.433 0.368 RESID 57 (S): 0.701 -0.207 ----- 1.000 1.108 0.225 RESID 58 (G): -0.200 ----- ----- -0.431 ----- 0.530 RESID 59 (D): -1.712 -0.202 ----- 1.287 0.789 0.170 RESID 60 (V): -3.012 -0.378 ----- 0.761 -1.513 0.396 RESID 61 (T): -4.214 -0.156 ----- 0.166 0.673 0.025 RESID 62 (P): ----- -0.024 ----- -0.036 -0.400 ----- RESID 63 (A): -1.847 -0.012 ----- -0.314 -1.926 0.073 RESID 64 (P): ----- -0.079 ----- -0.032 2.055 ----- RESID 65 (V): 4.679 -0.384 ----- 1.928 -1.670 0.289 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 59 Average Difference: 0.123 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 72 Average Difference: 0.041 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 64 Average Difference: -0.359 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 55 Average Difference: -0.288 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 59 Average Difference: -0.200 +/- 0.507 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 123.889 -0.201 RESID 2 (A): HA 4.298 4.298 4.459 -0.161 RESID 2 (A): CA 52.710 52.710 51.815 0.895 RESID 2 (A): CB 19.235 19.235 19.483 -0.248 RESID 2 (A): H 8.653 8.653 8.146 0.507 RESID 3 (M): N 119.289 119.289 125.022 -5.733 RESID 3 (M): HA 4.426 4.426 4.469 -0.043 RESID 3 (M): CA 55.430 55.430 53.321 2.109 RESID 3 (M): CB 32.532 32.532 31.910 0.622 RESID 3 (M): H 8.545 8.545 8.896 -0.351 RESID 4 (E): N 122.149 122.149 123.753 -1.604 RESID 4 (E): HA 4.244 4.244 4.444 -0.200 RESID 4 (E): CA 57.031 57.031 55.883 1.148 RESID 4 (E): CB 30.006 30.006 27.732 2.274 RESID 4 (E): H 8.440 8.440 8.151 0.289 RESID 5 (G): N 110.051 110.051 110.562 -0.511 RESID 5 (G): CA 45.408 45.408 45.504 -0.096 RESID 5 (G): H 8.500 8.500 7.849 0.651 RESID 6 (Q): N 119.509 119.509 120.373 -0.864 RESID 6 (Q): HA 4.286 4.286 4.077 0.209 RESID 6 (Q): CA 56.000 56.000 55.553 0.447 RESID 6 (Q): CB 29.208 29.208 28.717 0.491 RESID 6 (Q): H 8.242 8.242 8.438 -0.196 RESID 7 (Q): N 121.049 121.049 119.746 1.303 RESID 7 (Q): HA 4.261 4.261 4.154 0.107 RESID 7 (Q): CA 56.104 56.104 55.751 0.353 RESID 7 (Q): CB 29.204 29.204 28.059 1.145 RESID 7 (Q): H 8.534 8.534 8.280 0.254 RESID 8 (N): N 119.289 119.289 118.851 0.438 RESID 8 (N): HA 4.645 4.645 4.850 -0.205 RESID 8 (N): CA 53.107 53.107 52.668 0.439 RESID 8 (N): CB 38.519 38.519 38.097 0.422 RESID 8 (N): H 8.486 8.486 8.294 0.192 RESID 9 (L): N 122.204 122.204 123.429 -1.225 RESID 9 (L): HA 4.291 4.291 4.695 -0.404 RESID 9 (L): CA 54.716 54.716 54.034 0.682 RESID 9 (L): CB 42.397 42.397 42.998 -0.601 RESID 9 (L): H 8.145 8.145 8.314 -0.169 RESID 10 (A): N 126.188 126.188 127.420 -1.232 RESID 10 (A): HA 4.532 4.532 4.750 -0.218 RESID 10 (A): CA 50.337 50.337 50.154 0.183 RESID 10 (A): CB 17.793 17.793 19.163 -1.370 RESID 10 (A): H 8.324 8.324 8.327 -0.003 RESID 11 (P): HA 4.364 4.364 4.419 -0.055 RESID 11 (P): CA 63.908 63.908 63.018 0.890 RESID 11 (P): CB 31.869 31.869 29.679 2.190 RESID 12 (G): N 108.951 108.951 110.758 -1.807 RESID 12 (G): CA 45.221 45.221 45.178 0.043 RESID 12 (G): H 8.501 8.501 8.389 0.112 RESID 13 (A): N 123.134 123.134 121.635 1.499 RESID 13 (A): HA 4.234 4.234 4.605 -0.371 RESID 13 (A): CA 52.109 52.109 51.617 0.492 RESID 13 (A): CB 19.525 19.525 19.887 -0.363 RESID 13 (A): H 7.957 7.957 7.818 0.139 RESID 14 (R): N 116.759 116.759 121.122 -4.363 RESID 14 (R): HA 4.119 4.119 4.471 -0.352 RESID 14 (R): CA 53.810 53.810 54.910 -1.100 RESID 14 (R): CB 32.453 32.453 33.438 -0.985 RESID 14 (R): H 7.990 7.990 7.769 0.221 RESID 15 (C): N 123.688 123.688 125.198 -1.510 RESID 15 (C): HA 4.017 4.017 4.590 -0.573 RESID 15 (C): CA 59.110 59.110 59.433 -0.323 RESID 15 (C): CB 31.057 31.057 26.207 4.850 RESID 15 (C): H 7.646 7.646 8.943 -1.297 RESID 16 (G): N 117.749 117.749 115.986 1.763 RESID 16 (G): CA 46.785 46.785 46.725 0.060 RESID 16 (G): H 8.916 8.916 8.943 -0.027 RESID 17 (V): N 122.602 122.602 121.742 0.860 RESID 17 (V): HA 4.014 4.014 3.792 0.222 RESID 17 (V): CA 65.031 65.031 64.830 0.201 RESID 17 (V): CB 32.840 32.840 31.835 1.005 RESID 17 (V): H 8.856 8.856 8.029 0.827 RESID 18 (C): N 115.430 115.430 113.815 1.615 RESID 18 (C): HA 4.926 4.926 4.953 -0.027 RESID 18 (C): CA 58.179 58.179 58.455 -0.276 RESID 18 (C): CB 31.611 31.611 30.613 0.998 RESID 18 (C): H 7.758 7.758 8.042 -0.284 RESID 19 (G): N 113.040 113.040 111.153 1.887 RESID 19 (G): CA 46.357 46.357 44.915 1.442 RESID 19 (G): H 8.029 8.029 8.445 -0.416 RESID 20 (D): N 123.399 123.399 121.381 2.018 RESID 20 (D): HA 5.007 5.007 4.782 0.225 RESID 20 (D): CA 53.514 53.514 53.393 0.121 RESID 20 (D): CB 44.542 44.542 42.603 1.939 RESID 20 (D): H 8.722 8.722 7.716 1.006 RESID 21 (G): N 111.371 111.371 110.705 0.666 RESID 21 (G): CA 45.107 45.107 44.489 0.618 RESID 21 (G): H 8.667 8.667 8.526 0.141 RESID 22 (T): N 118.220 118.220 119.991 -1.771 RESID 22 (T): HA 3.979 3.979 4.338 -0.359 RESID 22 (T): CA 64.367 64.367 63.846 0.521 RESID 22 (T): CB 67.783 67.783 68.990 -1.207 RESID 22 (T): H 8.784 8.784 8.098 0.686 RESID 23 (D): N 127.251 127.251 124.410 2.841 RESID 23 (D): HA 4.301 4.301 4.302 -0.001 RESID 23 (D): CA 55.427 55.427 55.365 0.062 RESID 23 (D): CB 39.039 39.039 39.697 -0.658 RESID 23 (D): H 9.376 9.376 8.883 0.493 RESID 24 (V): N 111.371 111.371 112.682 -1.311 RESID 24 (V): HA 3.560 3.560 4.411 -0.851 RESID 24 (V): CA 61.716 61.716 60.899 0.817 RESID 24 (V): CB 32.292 32.292 32.923 -0.631 RESID 24 (V): H 7.402 7.402 8.037 -0.635 RESID 25 (L): N 123.908 123.908 125.432 -1.524 RESID 25 (L): HA 4.339 4.339 4.441 -0.102 RESID 25 (L): CA 52.522 52.522 54.306 -1.784 RESID 25 (L): CB 42.442 42.442 42.691 -0.249 RESID 25 (L): H 8.328 8.328 8.572 -0.244 RESID 26 (R): N 116.626 116.626 120.698 -4.072 RESID 26 (R): HA 5.101 5.101 5.218 -0.117 RESID 26 (R): CA 52.655 52.655 54.747 -2.092 RESID 26 (R): CB 31.668 31.668 31.192 0.476 RESID 26 (R): H 7.877 7.877 8.152 -0.276 RESID 27 (C): N 126.328 126.328 124.809 1.519 RESID 27 (C): HA 4.315 4.315 4.746 -0.431 RESID 27 (C): CA 60.398 60.398 59.287 1.111 RESID 27 (C): CB 30.667 30.667 28.662 2.005 RESID 27 (C): H 9.182 9.182 8.619 0.563 RESID 28 (T): N 122.470 122.470 121.341 1.129 RESID 28 (T): HA 4.166 4.166 4.354 -0.188 RESID 28 (T): CA 64.686 64.686 63.965 0.720 RESID 28 (T): CB 69.846 69.846 69.328 0.518 RESID 28 (T): H 8.956 8.956 9.081 -0.125 RESID 29 (H): N 123.908 123.908 119.276 4.632 RESID 29 (H): HA 4.909 4.909 4.594 0.315 RESID 29 (H): CA 58.104 58.104 57.259 0.845 RESID 29 (H): CB 30.545 30.545 30.894 -0.349 RESID 29 (H): H 9.464 9.464 8.590 0.874 RESID 30 (C): N 119.946 119.946 114.581 5.365 RESID 30 (C): HA 4.811 4.811 4.890 -0.079 RESID 30 (C): CA 59.090 59.090 56.076 3.014 RESID 30 (C): CB 32.898 32.898 31.034 1.864 RESID 30 (C): H 8.710 8.710 7.754 0.956 RESID 31 (A): N 120.477 120.477 124.288 -3.811 RESID 31 (A): HA 4.284 4.284 4.557 -0.273 RESID 31 (A): CA 54.490 54.490 51.823 2.667 RESID 31 (A): CB 17.418 17.418 18.924 -1.506 RESID 31 (A): H 7.626 7.626 8.488 -0.862 RESID 32 (A): N 125.524 125.524 125.997 -0.473 RESID 32 (A): HA 4.246 4.246 4.561 -0.315 RESID 32 (A): CA 53.840 53.840 52.643 1.197 RESID 32 (A): CB 20.334 20.334 21.557 -1.223 RESID 32 (A): H 9.152 9.152 8.415 0.737 RESID 33 (A): N 123.257 123.257 127.712 -4.455 RESID 33 (A): HA 5.410 5.410 5.614 -0.204 RESID 33 (A): CA 49.806 49.806 50.524 -0.718 RESID 33 (A): CB 19.628 19.628 19.470 0.158 RESID 33 (A): H 8.490 8.490 8.465 0.025 RESID 34 (F): N 118.220 118.220 120.090 -1.870 RESID 34 (F): HA 5.074 5.074 4.911 0.163 RESID 34 (F): CA 55.762 55.762 55.867 -0.105 RESID 34 (F): CB 39.222 39.222 41.257 -2.035 RESID 34 (F): H 8.948 8.948 8.757 0.191 RESID 35 (H): N 116.759 116.759 120.559 -3.800 RESID 35 (H): HA 4.886 4.886 4.879 0.007 RESID 35 (H): CA 56.138 56.138 54.850 1.288 RESID 35 (H): CB 32.023 32.023 31.340 0.683 RESID 35 (H): H 7.932 7.932 8.113 -0.181 RESID 36 (W): N 127.649 127.649 127.240 0.409 RESID 36 (W): HA 4.438 4.438 4.607 -0.169 RESID 36 (W): CA 62.373 62.373 61.741 0.632 RESID 36 (W): CB 29.324 29.324 29.866 -0.542 RESID 36 (W): H 9.421 9.421 9.264 0.157 RESID 37 (R): N 113.040 113.040 116.405 -3.365 RESID 37 (R): HA 4.404 4.404 4.728 -0.324 RESID 37 (R): CA 57.473 57.473 57.569 -0.096 RESID 37 (R): CB 29.167 29.167 28.931 0.236 RESID 37 (R): H 9.075 9.075 8.737 0.338 RESID 38 (C): N 116.493 116.493 115.992 0.501 RESID 38 (C): HA 4.218 4.218 4.577 -0.359 RESID 38 (C): CA 62.459 62.459 59.942 2.517 RESID 38 (C): CB 29.676 29.676 27.158 2.518 RESID 38 (C): H 7.169 7.169 8.048 -0.879 RESID 39 (H): N 118.220 118.220 116.911 1.309 RESID 39 (H): HA 4.223 4.223 4.513 -0.290 RESID 39 (H): CA 58.476 58.476 58.346 0.130 RESID 39 (H): CB 35.340 35.340 31.750 3.590 RESID 39 (H): H 7.562 7.562 7.688 -0.126 RESID 40 (F): N 117.157 117.157 117.240 -0.083 RESID 40 (F): HA 4.783 4.783 4.729 0.054 RESID 40 (F): CA 52.659 52.659 55.509 -2.850 RESID 40 (F): CB 38.807 38.807 39.753 -0.946 RESID 40 (F): H 8.282 8.282 8.563 -0.281 RESID 41 (P): HA 4.487 4.487 4.558 -0.071 RESID 41 (P): CA 63.219 63.219 62.410 0.809 RESID 41 (P): CB 32.215 32.215 32.666 -0.451 RESID 42 (A): N 123.001 123.001 122.253 0.748 RESID 42 (A): HA 4.358 4.358 4.102 0.256 RESID 42 (A): CA 53.013 53.013 54.767 -1.754 RESID 42 (A): CB 18.641 18.641 18.636 0.005 RESID 42 (A): H 8.635 8.635 8.543 0.092 RESID 43 (G): N 108.291 108.291 104.564 3.727 RESID 43 (G): CA 45.466 45.466 45.649 -0.183 RESID 43 (G): H 8.529 8.529 8.409 0.120 RESID 44 (T): N 113.961 113.961 118.631 -4.670 RESID 44 (T): HA 4.424 4.424 4.562 -0.138 RESID 44 (T): CA 62.074 62.074 63.056 -0.982 RESID 44 (T): CB 70.259 70.259 70.024 0.235 RESID 44 (T): H 7.971 7.971 7.546 0.425 RESID 45 (S): N 120.467 120.467 120.805 -0.338 RESID 45 (S): HA 4.280 4.280 4.646 -0.366 RESID 45 (S): CA 58.274 58.274 58.341 -0.067 RESID 45 (S): CB 63.906 63.906 64.210 -0.304 RESID 45 (S): H 8.644 8.644 8.629 0.015 RESID 46 (R): N 124.196 124.196 125.613 -1.417 RESID 46 (R): HA 3.920 3.920 3.214 0.706 RESID 46 (R): CA 53.152 53.152 53.666 -0.514 RESID 46 (R): CB 29.902 29.902 29.412 0.490 RESID 46 (R): H 8.197 8.197 8.276 -0.079 RESID 47 (P): HA 4.298 4.298 4.425 -0.127 RESID 47 (P): CA 62.818 62.818 62.194 0.624 RESID 47 (P): CB 32.186 32.186 32.364 -0.178 RESID 48 (G): N 108.071 108.071 110.579 -2.508 RESID 48 (G): CA 45.679 45.679 45.736 -0.057 RESID 48 (G): H 8.492 8.492 8.522 -0.030 RESID 49 (T): N 111.151 111.151 116.677 -5.526 RESID 49 (T): HA 4.377 4.377 4.343 0.034 RESID 49 (T): CA 60.690 60.690 61.699 -1.008 RESID 49 (T): CB 70.332 70.332 68.754 1.578 RESID 49 (T): H 7.669 7.669 7.620 0.049 RESID 50 (G): N 110.491 110.491 115.772 -5.281 RESID 50 (G): CA 46.181 46.181 45.114 1.067 RESID 50 (G): H 8.459 8.459 8.463 -0.004 RESID 51 (L): N 121.407 121.407 120.833 0.574 RESID 51 (L): HA 4.282 4.282 4.289 -0.007 RESID 51 (L): CA 56.368 56.368 55.425 0.943 RESID 51 (L): CB 42.819 42.819 42.086 0.733 RESID 51 (L): H 8.248 8.248 8.277 -0.029 RESID 52 (R): N 124.997 124.997 124.117 0.880 RESID 52 (R): HA 5.847 5.847 4.935 0.912 RESID 52 (R): CA 54.131 54.131 53.988 0.143 RESID 52 (R): CB 34.985 34.985 33.030 1.955 RESID 52 (R): H 8.639 8.639 8.013 0.626 RESID 53 (C): N 120.743 120.743 119.343 1.400 RESID 53 (C): HA 3.493 3.493 4.240 -0.747 RESID 53 (C): CA 57.204 57.204 57.456 -0.253 RESID 53 (C): CB 30.779 30.779 29.836 0.943 RESID 53 (C): H 8.933 8.933 8.622 0.311 RESID 54 (R): N 121.407 121.407 121.494 -0.087 RESID 54 (R): HA 3.810 3.810 4.046 -0.236 RESID 54 (R): CA 59.387 59.387 59.335 0.052 RESID 54 (R): CB 28.883 28.883 29.655 -0.772 RESID 54 (R): H 10.380 10.380 8.436 1.944 RESID 55 (S): N 117.300 117.300 114.992 2.308 RESID 55 (S): HA 4.258 4.258 4.240 0.018 RESID 55 (S): CA 61.216 61.216 61.798 -0.582 RESID 55 (S): CB 62.830 62.830 62.526 0.304 RESID 55 (S): H 8.228 8.228 8.499 -0.271 RESID 56 (C): N 122.602 122.602 119.071 3.531 RESID 56 (C): HA 4.186 4.186 4.297 -0.111 RESID 56 (C): CA 61.242 61.242 60.775 0.467 RESID 56 (C): CB 29.916 29.916 26.675 3.241 RESID 56 (C): H 7.999 7.999 7.712 0.287 RESID 57 (S): N 115.430 115.430 112.973 2.457 RESID 57 (S): HA 4.266 4.266 4.381 -0.115 RESID 57 (S): CA 59.992 59.992 59.602 0.390 RESID 57 (S): CB 63.492 63.492 63.182 0.310 RESID 57 (S): H 7.938 7.938 8.132 -0.194 RESID 58 (G): N 109.391 109.391 110.668 -1.277 RESID 58 (G): CA 45.426 45.426 44.635 0.791 RESID 58 (G): H 8.013 8.013 7.413 0.600 RESID 59 (D): N 120.345 120.345 118.004 2.341 RESID 59 (D): HA 4.591 4.591 4.703 -0.112 RESID 59 (D): CA 54.292 54.292 53.446 0.846 RESID 59 (D): CB 41.083 41.083 42.312 -1.229 RESID 59 (D): H 8.130 8.130 8.126 0.004 RESID 60 (V): N 119.548 119.548 113.663 5.885 RESID 60 (V): HA 4.158 4.158 4.477 -0.319 RESID 60 (V): CA 61.915 61.915 60.806 1.109 RESID 60 (V): CB 32.515 32.515 30.556 1.959 RESID 60 (V): H 8.072 8.072 8.144 -0.072 RESID 61 (T): N 121.407 121.407 116.885 4.522 RESID 61 (T): HA 4.509 4.509 4.532 -0.023 RESID 61 (T): CA 59.848 59.848 60.469 -0.621 RESID 61 (T): CB 69.602 69.602 68.943 0.659 RESID 61 (T): H 8.335 8.335 8.433 -0.098 RESID 62 (P): HA 4.362 4.362 4.472 -0.110 RESID 62 (P): CA 62.903 62.903 62.907 -0.004 RESID 62 (P): CB 31.949 31.949 32.377 -0.428 RESID 63 (A): N 125.923 125.923 127.153 -1.230 RESID 63 (A): HA 4.538 4.538 4.568 -0.030 RESID 63 (A): CA 50.268 50.268 50.130 0.139 RESID 63 (A): CB 17.700 17.700 19.415 -1.715 RESID 63 (A): H 8.368 8.368 8.271 0.097 RESID 64 (P): HA 4.410 4.410 4.397 0.013 RESID 64 (P): CA 62.897 62.897 63.303 -0.406 RESID 64 (P): CB 31.924 31.924 31.159 0.765 RESID 65 (V): N 120.526 120.526 123.330 -2.804 RESID 65 (V): HA 4.073 4.073 3.939 0.134 RESID 65 (V): CA 62.326 62.326 63.275 -0.949 RESID 65 (V): CB 32.080 32.080 32.420 -0.340 RESID 65 (V): H 8.270 8.270 8.561 -0.291 N HA C CA CB H RESID 3 (M): -5.733 -0.043 ----- 2.109 0.622 -0.351 RESID 4 (E): -1.604 -0.200 ----- 1.148 2.274 0.289 RESID 5 (G): -0.511 ----- ----- -0.096 ----- 0.651 RESID 6 (Q): -0.864 0.209 ----- 0.447 0.491 -0.196 RESID 7 (Q): 1.303 0.107 ----- 0.353 1.145 0.254 RESID 8 (N): 0.438 -0.205 ----- 0.439 0.422 0.192 RESID 9 (L): -1.225 -0.404 ----- 0.682 -0.601 -0.169 RESID 10 (A): -1.232 -0.218 ----- 0.183 -1.370 -0.003 RESID 11 (P): ----- -0.055 ----- 0.890 2.190 ----- RESID 12 (G): -1.807 ----- ----- 0.043 ----- 0.112 RESID 13 (A): 1.499 -0.371 ----- 0.492 -0.363 0.139 RESID 14 (R): -4.363 -0.352 ----- -1.100 -0.985 0.221 RESID 15 (C): -1.510 -0.573 ----- -0.323 4.850 -1.297 RESID 16 (G): 1.763 ----- ----- 0.060 ----- -0.027 RESID 17 (V): 0.860 0.222 ----- 0.201 1.005 0.827 RESID 18 (C): 1.615 -0.027 ----- -0.276 0.998 -0.284 RESID 19 (G): 1.887 ----- ----- 1.442 ----- -0.416 RESID 20 (D): 2.018 0.225 ----- 0.121 1.939 1.006 RESID 21 (G): 0.666 ----- ----- 0.618 ----- 0.141 RESID 22 (T): -1.771 -0.359 ----- 0.521 -1.207 0.686 RESID 23 (D): 2.841 -0.001 ----- 0.062 -0.658 0.493 RESID 24 (V): -1.311 -0.851 ----- 0.817 -0.631 -0.635 RESID 25 (L): -1.524 -0.102 ----- -1.784 -0.249 -0.244 RESID 26 (R): -4.072 -0.117 ----- -2.092 0.476 -0.276 RESID 27 (C): 1.519 -0.431 ----- 1.111 2.005 0.563 RESID 28 (T): 1.129 -0.188 ----- 0.720 0.518 -0.125 RESID 29 (H): 4.632 0.315 ----- 0.845 -0.349 0.874 RESID 30 (C): 5.365 -0.079 ----- 3.014 1.864 0.956 RESID 31 (A): -3.811 -0.273 ----- 2.667 -1.506 -0.862 RESID 32 (A): -0.473 -0.315 ----- 1.197 -1.223 0.737 RESID 33 (A): -4.455 -0.204 ----- -0.718 0.158 0.025 RESID 34 (F): -1.870 0.163 ----- -0.105 -2.035 0.191 RESID 35 (H): -3.800 0.007 ----- 1.288 0.683 -0.181 RESID 36 (W): 0.409 -0.169 ----- 0.632 -0.542 0.157 RESID 37 (R): -3.365 -0.324 ----- -0.096 0.236 0.338 RESID 38 (C): 0.501 -0.359 ----- 2.517 2.518 -0.879 RESID 39 (H): 1.309 -0.290 ----- 0.130 3.590 -0.126 RESID 40 (F): -0.083 0.054 ----- -2.850 -0.946 -0.281 RESID 41 (P): ----- -0.071 ----- 0.809 -0.451 ----- RESID 42 (A): 0.748 0.256 ----- -1.754 0.005 0.092 RESID 43 (G): 3.727 ----- ----- -0.183 ----- 0.120 RESID 44 (T): -4.670 -0.138 ----- -0.982 0.235 0.425 RESID 45 (S): -0.338 -0.366 ----- -0.067 -0.304 0.015 RESID 46 (R): -1.417 0.706 ----- -0.514 0.490 -0.079 RESID 47 (P): ----- -0.127 ----- 0.624 -0.178 ----- RESID 48 (G): -2.508 ----- ----- -0.057 ----- -0.030 RESID 49 (T): -5.526 0.034 ----- -1.008 1.578 0.049 RESID 50 (G): -5.281 ----- ----- 1.067 ----- -0.004 RESID 51 (L): 0.574 -0.007 ----- 0.943 0.733 -0.029 RESID 52 (R): 0.880 0.912 ----- 0.143 1.955 0.626 RESID 53 (C): 1.400 -0.747 ----- -0.253 0.943 0.311 RESID 54 (R): -0.087 -0.236 ----- 0.052 -0.772 1.944 RESID 55 (S): 2.308 0.018 ----- -0.582 0.304 -0.271 RESID 56 (C): 3.531 -0.111 ----- 0.467 3.241 0.287 RESID 57 (S): 2.457 -0.115 ----- 0.390 0.310 -0.194 RESID 58 (G): -1.277 ----- ----- 0.791 ----- 0.600 RESID 59 (D): 2.341 -0.112 ----- 0.846 -1.229 0.004 RESID 60 (V): 5.885 -0.319 ----- 1.109 1.959 -0.072 RESID 61 (T): 4.522 -0.023 ----- -0.621 0.659 -0.098 RESID 62 (P): ----- -0.110 ----- -0.004 -0.428 ----- RESID 63 (A): -1.230 -0.030 ----- 0.139 -1.715 0.097 RESID 64 (P): ----- 0.013 ----- -0.406 0.765 ----- RESID 65 (V): -2.804 0.134 ----- -0.949 -0.340 -0.291 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 59 Average Difference: 0.213 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 72 Average Difference: 0.057 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 64 Average Difference: -0.253 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 55 Average Difference: -0.415 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 59 Average Difference: -0.110 +/- 0.506 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.442 -0.754 RESID 2 (A): HA 4.298 4.298 4.168 0.130 RESID 2 (A): CA 52.710 52.710 53.915 -1.205 RESID 2 (A): CB 19.235 19.235 19.077 0.158 RESID 2 (A): H 8.653 8.653 8.528 0.125 RESID 3 (M): N 119.289 119.289 114.030 5.259 RESID 3 (M): HA 4.426 4.426 4.406 0.020 RESID 3 (M): CA 55.430 55.430 56.374 -0.944 RESID 3 (M): CB 32.532 32.532 32.285 0.247 RESID 3 (M): H 8.545 8.545 7.740 0.805 RESID 4 (E): N 122.149 122.149 121.901 0.248 RESID 4 (E): HA 4.244 4.244 4.329 -0.085 RESID 4 (E): CA 57.031 57.031 56.167 0.864 RESID 4 (E): CB 30.006 30.006 28.387 1.619 RESID 4 (E): H 8.440 8.440 7.705 0.735 RESID 5 (G): N 110.051 110.051 111.058 -1.007 RESID 5 (G): CA 45.408 45.408 45.070 0.338 RESID 5 (G): H 8.500 8.500 8.068 0.432 RESID 6 (Q): N 119.509 119.509 120.005 -0.496 RESID 6 (Q): HA 4.286 4.286 4.153 0.133 RESID 6 (Q): CA 56.000 56.000 57.664 -1.664 RESID 6 (Q): CB 29.208 29.208 28.698 0.510 RESID 6 (Q): H 8.242 8.242 8.674 -0.432 RESID 7 (Q): N 121.049 121.049 116.948 4.101 RESID 7 (Q): HA 4.261 4.261 4.459 -0.198 RESID 7 (Q): CA 56.104 56.104 55.298 0.806 RESID 7 (Q): CB 29.204 29.204 28.237 0.967 RESID 7 (Q): H 8.534 8.534 8.238 0.296 RESID 8 (N): N 119.289 119.289 118.765 0.524 RESID 8 (N): HA 4.645 4.645 4.775 -0.130 RESID 8 (N): CA 53.107 53.107 53.277 -0.170 RESID 8 (N): CB 38.519 38.519 39.262 -0.743 RESID 8 (N): H 8.486 8.486 7.950 0.536 RESID 9 (L): N 122.204 122.204 122.597 -0.393 RESID 9 (L): HA 4.291 4.291 4.527 -0.236 RESID 9 (L): CA 54.716 54.716 53.264 1.452 RESID 9 (L): CB 42.397 42.397 39.700 2.697 RESID 9 (L): H 8.145 8.145 7.796 0.349 RESID 10 (A): N 126.188 126.188 127.575 -1.387 RESID 10 (A): HA 4.532 4.532 4.466 0.066 RESID 10 (A): CA 50.337 50.337 50.473 -0.136 RESID 10 (A): CB 17.793 17.793 18.871 -1.078 RESID 10 (A): H 8.324 8.324 7.914 0.410 RESID 11 (P): HA 4.364 4.364 4.279 0.085 RESID 11 (P): CA 63.908 63.908 63.460 0.448 RESID 11 (P): CB 31.869 31.869 31.068 0.801 RESID 12 (G): N 108.951 108.951 111.105 -2.154 RESID 12 (G): CA 45.221 45.221 45.073 0.148 RESID 12 (G): H 8.501 8.501 8.008 0.493 RESID 13 (A): N 123.134 123.134 125.297 -2.163 RESID 13 (A): HA 4.234 4.234 4.609 -0.375 RESID 13 (A): CA 52.109 52.109 51.941 0.168 RESID 13 (A): CB 19.525 19.525 18.268 1.257 RESID 13 (A): H 7.957 7.957 8.091 -0.134 RESID 14 (R): N 116.759 116.759 120.263 -3.504 RESID 14 (R): HA 4.119 4.119 4.580 -0.461 RESID 14 (R): CA 53.810 53.810 53.921 -0.111 RESID 14 (R): CB 32.453 32.453 31.758 0.695 RESID 14 (R): H 7.990 7.990 7.731 0.259 RESID 15 (C): N 123.688 123.688 122.496 1.192 RESID 15 (C): HA 4.017 4.017 4.595 -0.578 RESID 15 (C): CA 59.110 59.110 59.620 -0.509 RESID 15 (C): CB 31.057 31.057 26.540 4.517 RESID 15 (C): H 7.646 7.646 8.448 -0.802 RESID 16 (G): N 117.749 117.749 116.325 1.424 RESID 16 (G): CA 46.785 46.785 47.230 -0.445 RESID 16 (G): H 8.916 8.916 9.076 -0.160 RESID 17 (V): N 122.602 122.602 120.430 2.172 RESID 17 (V): HA 4.014 4.014 3.956 0.058 RESID 17 (V): CA 65.031 65.031 64.507 0.524 RESID 17 (V): CB 32.840 32.840 31.858 0.982 RESID 17 (V): H 8.856 8.856 8.021 0.835 RESID 18 (C): N 115.430 115.430 116.717 -1.287 RESID 18 (C): HA 4.926 4.926 4.719 0.207 RESID 18 (C): CA 58.179 58.179 59.514 -1.335 RESID 18 (C): CB 31.611 31.611 30.468 1.143 RESID 18 (C): H 7.758 7.758 8.097 -0.339 RESID 19 (G): N 113.040 113.040 109.223 3.817 RESID 19 (G): CA 46.357 46.357 45.237 1.120 RESID 19 (G): H 8.029 8.029 8.741 -0.712 RESID 20 (D): N 123.399 123.399 120.370 3.029 RESID 20 (D): HA 5.007 5.007 4.861 0.146 RESID 20 (D): CA 53.514 53.514 53.136 0.378 RESID 20 (D): CB 44.542 44.542 43.815 0.727 RESID 20 (D): H 8.722 8.722 7.514 1.208 RESID 21 (G): N 111.371 111.371 109.198 2.173 RESID 21 (G): CA 45.107 45.107 44.248 0.859 RESID 21 (G): H 8.667 8.667 8.608 0.059 RESID 22 (T): N 118.220 118.220 118.736 -0.516 RESID 22 (T): HA 3.979 3.979 4.279 -0.300 RESID 22 (T): CA 64.367 64.367 64.318 0.049 RESID 22 (T): CB 67.783 67.783 69.223 -1.440 RESID 22 (T): H 8.784 8.784 8.682 0.102 RESID 23 (D): N 127.251 127.251 123.111 4.140 RESID 23 (D): HA 4.301 4.301 4.258 0.043 RESID 23 (D): CA 55.427 55.427 55.060 0.367 RESID 23 (D): CB 39.039 39.039 40.167 -1.128 RESID 23 (D): H 9.376 9.376 8.865 0.511 RESID 24 (V): N 111.371 111.371 117.920 -6.549 RESID 24 (V): HA 3.560 3.560 4.312 -0.752 RESID 24 (V): CA 61.716 61.716 61.693 0.023 RESID 24 (V): CB 32.292 32.292 33.510 -1.218 RESID 24 (V): H 7.402 7.402 7.830 -0.428 RESID 25 (L): N 123.908 123.908 127.827 -3.919 RESID 25 (L): HA 4.339 4.339 4.528 -0.189 RESID 25 (L): CA 52.522 52.522 53.537 -1.015 RESID 25 (L): CB 42.442 42.442 43.529 -1.087 RESID 25 (L): H 8.328 8.328 8.502 -0.174 RESID 26 (R): N 116.626 116.626 121.345 -4.719 RESID 26 (R): HA 5.101 5.101 5.189 -0.088 RESID 26 (R): CA 52.655 52.655 54.528 -1.873 RESID 26 (R): CB 31.668 31.668 31.754 -0.086 RESID 26 (R): H 7.877 7.877 8.136 -0.259 RESID 27 (C): N 126.328 126.328 125.904 0.424 RESID 27 (C): HA 4.315 4.315 4.914 -0.599 RESID 27 (C): CA 60.398 60.398 58.662 1.736 RESID 27 (C): CB 30.667 30.667 29.316 1.351 RESID 27 (C): H 9.182 9.182 8.458 0.724 RESID 28 (T): N 122.470 122.470 121.589 0.881 RESID 28 (T): HA 4.166 4.166 4.383 -0.217 RESID 28 (T): CA 64.686 64.686 64.371 0.315 RESID 28 (T): CB 69.846 69.846 69.084 0.762 RESID 28 (T): H 8.956 8.956 9.037 -0.081 RESID 29 (H): N 123.908 123.908 119.604 4.304 RESID 29 (H): HA 4.909 4.909 4.615 0.294 RESID 29 (H): CA 58.104 58.104 57.192 0.912 RESID 29 (H): CB 30.545 30.545 30.882 -0.337 RESID 29 (H): H 9.464 9.464 8.722 0.742 RESID 30 (C): N 119.946 119.946 114.960 4.986 RESID 30 (C): HA 4.811 4.811 4.894 -0.083 RESID 30 (C): CA 59.090 59.090 56.114 2.976 RESID 30 (C): CB 32.898 32.898 31.026 1.872 RESID 30 (C): H 8.710 8.710 7.765 0.945 RESID 31 (A): N 120.477 120.477 124.292 -3.815 RESID 31 (A): HA 4.284 4.284 4.554 -0.270 RESID 31 (A): CA 54.490 54.490 51.765 2.725 RESID 31 (A): CB 17.418 17.418 19.028 -1.610 RESID 31 (A): H 7.626 7.626 8.502 -0.876 RESID 32 (A): N 125.524 125.524 125.461 0.063 RESID 32 (A): HA 4.246 4.246 4.547 -0.301 RESID 32 (A): CA 53.840 53.840 52.595 1.245 RESID 32 (A): CB 20.334 20.334 21.957 -1.623 RESID 32 (A): H 9.152 9.152 8.356 0.796 RESID 33 (A): N 123.257 123.257 127.680 -4.423 RESID 33 (A): HA 5.410 5.410 5.596 -0.186 RESID 33 (A): CA 49.806 49.806 50.205 -0.399 RESID 33 (A): CB 19.628 19.628 19.894 -0.266 RESID 33 (A): H 8.490 8.490 8.610 -0.120 RESID 34 (F): N 118.220 118.220 119.824 -1.604 RESID 34 (F): HA 5.074 5.074 4.873 0.201 RESID 34 (F): CA 55.762 55.762 56.120 -0.358 RESID 34 (F): CB 39.222 39.222 41.163 -1.941 RESID 34 (F): H 8.948 8.948 8.562 0.386 RESID 35 (H): N 116.759 116.759 121.099 -4.340 RESID 35 (H): HA 4.886 4.886 4.903 -0.017 RESID 35 (H): CA 56.138 56.138 54.726 1.412 RESID 35 (H): CB 32.023 32.023 31.441 0.582 RESID 35 (H): H 7.932 7.932 8.144 -0.212 RESID 36 (W): N 127.649 127.649 126.499 1.150 RESID 36 (W): HA 4.438 4.438 4.599 -0.161 RESID 36 (W): CA 62.373 62.373 61.940 0.433 RESID 36 (W): CB 29.324 29.324 29.871 -0.547 RESID 36 (W): H 9.421 9.421 9.192 0.229 RESID 37 (R): N 113.040 113.040 117.043 -4.003 RESID 37 (R): HA 4.404 4.404 4.259 0.145 RESID 37 (R): CA 57.473 57.473 59.266 -1.792 RESID 37 (R): CB 29.167 29.167 29.817 -0.650 RESID 37 (R): H 9.075 9.075 8.735 0.340 RESID 38 (C): N 116.493 116.493 115.119 1.374 RESID 38 (C): HA 4.218 4.218 4.469 -0.251 RESID 38 (C): CA 62.459 62.459 60.812 1.647 RESID 38 (C): CB 29.676 29.676 26.467 3.209 RESID 38 (C): H 7.169 7.169 8.004 -0.835 RESID 39 (H): N 118.220 118.220 117.577 0.643 RESID 39 (H): HA 4.223 4.223 4.356 -0.133 RESID 39 (H): CA 58.476 58.476 57.894 0.582 RESID 39 (H): CB 35.340 35.340 31.961 3.379 RESID 39 (H): H 7.562 7.562 7.513 0.049 RESID 40 (F): N 117.157 117.157 117.521 -0.364 RESID 40 (F): HA 4.783 4.783 4.781 0.002 RESID 40 (F): CA 52.659 52.659 55.467 -2.808 RESID 40 (F): CB 38.807 38.807 39.385 -0.578 RESID 40 (F): H 8.282 8.282 8.281 0.001 RESID 41 (P): HA 4.487 4.487 4.626 -0.139 RESID 41 (P): CA 63.219 63.219 63.685 -0.466 RESID 41 (P): CB 32.215 32.215 31.843 0.372 RESID 42 (A): N 123.001 123.001 121.331 1.670 RESID 42 (A): HA 4.358 4.358 4.368 -0.010 RESID 42 (A): CA 53.013 53.013 51.746 1.267 RESID 42 (A): CB 18.641 18.641 18.880 -0.239 RESID 42 (A): H 8.635 8.635 8.228 0.407 RESID 43 (G): N 108.291 108.291 108.145 0.146 RESID 43 (G): CA 45.466 45.466 44.828 0.638 RESID 43 (G): H 8.529 8.529 7.916 0.613 RESID 44 (T): N 113.961 113.961 116.102 -2.141 RESID 44 (T): HA 4.424 4.424 4.195 0.229 RESID 44 (T): CA 62.074 62.074 63.182 -1.108 RESID 44 (T): CB 70.259 70.259 69.429 0.830 RESID 44 (T): H 7.971 7.971 7.923 0.048 RESID 45 (S): N 120.467 120.467 120.848 -0.381 RESID 45 (S): HA 4.280 4.280 4.760 -0.480 RESID 45 (S): CA 58.274 58.274 58.451 -0.177 RESID 45 (S): CB 63.906 63.906 64.012 -0.106 RESID 45 (S): H 8.644 8.644 8.540 0.104 RESID 46 (R): N 124.196 124.196 125.724 -1.528 RESID 46 (R): HA 3.920 3.920 3.792 0.128 RESID 46 (R): CA 53.152 53.152 54.146 -0.994 RESID 46 (R): CB 29.902 29.902 28.604 1.298 RESID 46 (R): H 8.197 8.197 8.246 -0.049 RESID 47 (P): HA 4.298 4.298 4.440 -0.142 RESID 47 (P): CA 62.818 62.818 62.568 0.250 RESID 47 (P): CB 32.186 32.186 32.331 -0.145 RESID 48 (G): N 108.071 108.071 108.148 -0.077 RESID 48 (G): CA 45.679 45.679 45.432 0.247 RESID 48 (G): H 8.492 8.492 8.539 -0.047 RESID 49 (T): N 111.151 111.151 112.286 -1.135 RESID 49 (T): HA 4.377 4.377 4.454 -0.077 RESID 49 (T): CA 60.690 60.690 60.972 -0.282 RESID 49 (T): CB 70.332 70.332 68.727 1.605 RESID 49 (T): H 7.669 7.669 7.683 -0.014 RESID 50 (G): N 110.491 110.491 109.118 1.373 RESID 50 (G): CA 46.181 46.181 44.598 1.583 RESID 50 (G): H 8.459 8.459 7.244 1.215 RESID 51 (L): N 121.407 121.407 122.759 -1.352 RESID 51 (L): HA 4.282 4.282 4.288 -0.006 RESID 51 (L): CA 56.368 56.368 55.411 0.957 RESID 51 (L): CB 42.819 42.819 42.332 0.487 RESID 51 (L): H 8.248 8.248 8.368 -0.120 RESID 52 (R): N 124.997 124.997 125.973 -0.976 RESID 52 (R): HA 5.847 5.847 4.930 0.917 RESID 52 (R): CA 54.131 54.131 54.744 -0.613 RESID 52 (R): CB 34.985 34.985 33.109 1.876 RESID 52 (R): H 8.639 8.639 8.345 0.294 RESID 53 (C): N 120.743 120.743 121.350 -0.607 RESID 53 (C): HA 3.493 3.493 4.911 -1.418 RESID 53 (C): CA 57.204 57.204 57.105 0.099 RESID 53 (C): CB 30.779 30.779 30.393 0.386 RESID 53 (C): H 8.933 8.933 8.676 0.257 RESID 54 (R): N 121.407 121.407 120.578 0.829 RESID 54 (R): HA 3.810 3.810 4.145 -0.335 RESID 54 (R): CA 59.387 59.387 59.609 -0.222 RESID 54 (R): CB 28.883 28.883 29.308 -0.425 RESID 54 (R): H 10.380 10.380 8.738 1.642 RESID 55 (S): N 117.300 117.300 115.935 1.365 RESID 55 (S): HA 4.258 4.258 4.323 -0.065 RESID 55 (S): CA 61.216 61.216 61.173 0.043 RESID 55 (S): CB 62.830 62.830 62.816 0.014 RESID 55 (S): H 8.228 8.228 8.179 0.049 RESID 56 (C): N 122.602 122.602 120.180 2.422 RESID 56 (C): HA 4.186 4.186 4.336 -0.150 RESID 56 (C): CA 61.242 61.242 60.778 0.465 RESID 56 (C): CB 29.916 29.916 26.192 3.724 RESID 56 (C): H 7.999 7.999 8.009 -0.010 RESID 57 (S): N 115.430 115.430 114.345 1.085 RESID 57 (S): HA 4.266 4.266 4.505 -0.239 RESID 57 (S): CA 59.992 59.992 60.006 -0.014 RESID 57 (S): CB 63.492 63.492 63.760 -0.268 RESID 57 (S): H 7.938 7.938 8.162 -0.224 RESID 58 (G): N 109.391 109.391 109.602 -0.211 RESID 58 (G): CA 45.426 45.426 44.540 0.886 RESID 58 (G): H 8.013 8.013 7.417 0.596 RESID 59 (D): N 120.345 120.345 127.361 -7.016 RESID 59 (D): HA 4.591 4.591 4.557 0.034 RESID 59 (D): CA 54.292 54.292 53.208 1.084 RESID 59 (D): CB 41.083 41.083 39.155 1.928 RESID 59 (D): H 8.130 8.130 8.526 -0.396 RESID 60 (V): N 119.548 119.548 120.137 -0.589 RESID 60 (V): HA 4.158 4.158 4.228 -0.070 RESID 60 (V): CA 61.915 61.915 61.261 0.654 RESID 60 (V): CB 32.515 32.515 34.525 -2.010 RESID 60 (V): H 8.072 8.072 7.453 0.619 RESID 61 (T): N 121.407 121.407 121.113 0.294 RESID 61 (T): HA 4.509 4.509 4.586 -0.077 RESID 61 (T): CA 59.848 59.848 60.781 -0.932 RESID 61 (T): CB 69.602 69.602 68.910 0.692 RESID 61 (T): H 8.335 8.335 8.076 0.259 RESID 62 (P): HA 4.362 4.362 4.489 -0.127 RESID 62 (P): CA 62.903 62.903 62.765 0.138 RESID 62 (P): CB 31.949 31.949 32.240 -0.291 RESID 63 (A): N 125.923 125.923 127.228 -1.305 RESID 63 (A): HA 4.538 4.538 4.528 0.010 RESID 63 (A): CA 50.268 50.268 50.139 0.129 RESID 63 (A): CB 17.700 17.700 19.095 -1.395 RESID 63 (A): H 8.368 8.368 8.283 0.085 RESID 64 (P): HA 4.410 4.410 4.416 -0.006 RESID 64 (P): CA 62.897 62.897 63.065 -0.168 RESID 64 (P): CB 31.924 31.924 30.725 1.199 RESID 65 (V): N 120.526 120.526 125.515 -4.989 RESID 65 (V): HA 4.073 4.073 4.174 -0.101 RESID 65 (V): CA 62.326 62.326 62.512 -0.186 RESID 65 (V): CB 32.080 32.080 32.427 -0.347 RESID 65 (V): H 8.270 8.270 8.152 0.118 N HA C CA CB H RESID 3 (M): 5.259 0.020 ----- -0.944 0.247 0.805 RESID 4 (E): 0.248 -0.085 ----- 0.864 1.619 0.735 RESID 5 (G): -1.007 ----- ----- 0.338 ----- 0.432 RESID 6 (Q): -0.496 0.133 ----- -1.664 0.510 -0.432 RESID 7 (Q): 4.101 -0.198 ----- 0.806 0.967 0.296 RESID 8 (N): 0.524 -0.130 ----- -0.170 -0.743 0.536 RESID 9 (L): -0.393 -0.236 ----- 1.452 2.697 0.349 RESID 10 (A): -1.387 0.066 ----- -0.136 -1.078 0.410 RESID 11 (P): ----- 0.085 ----- 0.448 0.801 ----- RESID 12 (G): -2.154 ----- ----- 0.148 ----- 0.493 RESID 13 (A): -2.163 -0.375 ----- 0.168 1.257 -0.134 RESID 14 (R): -3.504 -0.461 ----- -0.111 0.695 0.259 RESID 15 (C): 1.192 -0.578 ----- -0.509 4.517 -0.802 RESID 16 (G): 1.424 ----- ----- -0.445 ----- -0.160 RESID 17 (V): 2.172 0.058 ----- 0.524 0.982 0.835 RESID 18 (C): -1.287 0.207 ----- -1.335 1.143 -0.339 RESID 19 (G): 3.817 ----- ----- 1.120 ----- -0.712 RESID 20 (D): 3.029 0.146 ----- 0.378 0.727 1.208 RESID 21 (G): 2.173 ----- ----- 0.859 ----- 0.059 RESID 22 (T): -0.516 -0.300 ----- 0.049 -1.440 0.102 RESID 23 (D): 4.140 0.043 ----- 0.367 -1.128 0.511 RESID 24 (V): -6.549 -0.752 ----- 0.023 -1.218 -0.428 RESID 25 (L): -3.919 -0.189 ----- -1.015 -1.087 -0.174 RESID 26 (R): -4.719 -0.088 ----- -1.873 -0.086 -0.259 RESID 27 (C): 0.424 -0.599 ----- 1.736 1.351 0.724 RESID 28 (T): 0.881 -0.217 ----- 0.315 0.762 -0.081 RESID 29 (H): 4.304 0.294 ----- 0.912 -0.337 0.742 RESID 30 (C): 4.986 -0.083 ----- 2.976 1.872 0.945 RESID 31 (A): -3.815 -0.270 ----- 2.725 -1.610 -0.876 RESID 32 (A): 0.063 -0.301 ----- 1.245 -1.623 0.796 RESID 33 (A): -4.423 -0.186 ----- -0.399 -0.266 -0.120 RESID 34 (F): -1.604 0.201 ----- -0.358 -1.941 0.386 RESID 35 (H): -4.340 -0.017 ----- 1.412 0.582 -0.212 RESID 36 (W): 1.150 -0.161 ----- 0.433 -0.547 0.229 RESID 37 (R): -4.003 0.145 ----- -1.792 -0.650 0.340 RESID 38 (C): 1.374 -0.251 ----- 1.647 3.209 -0.835 RESID 39 (H): 0.643 -0.133 ----- 0.582 3.379 0.049 RESID 40 (F): -0.364 0.002 ----- -2.808 -0.578 0.001 RESID 41 (P): ----- -0.139 ----- -0.466 0.372 ----- RESID 42 (A): 1.670 -0.010 ----- 1.267 -0.239 0.407 RESID 43 (G): 0.146 ----- ----- 0.638 ----- 0.613 RESID 44 (T): -2.141 0.229 ----- -1.108 0.830 0.048 RESID 45 (S): -0.381 -0.480 ----- -0.177 -0.106 0.104 RESID 46 (R): -1.528 0.128 ----- -0.994 1.298 -0.049 RESID 47 (P): ----- -0.142 ----- 0.250 -0.145 ----- RESID 48 (G): -0.077 ----- ----- 0.247 ----- -0.047 RESID 49 (T): -1.135 -0.077 ----- -0.282 1.605 -0.014 RESID 50 (G): 1.373 ----- ----- 1.583 ----- 1.215 RESID 51 (L): -1.352 -0.006 ----- 0.957 0.487 -0.120 RESID 52 (R): -0.976 0.917 ----- -0.613 1.876 0.294 RESID 53 (C): -0.607 -1.418 ----- 0.099 0.386 0.257 RESID 54 (R): 0.829 -0.335 ----- -0.222 -0.425 1.642 RESID 55 (S): 1.365 -0.065 ----- 0.043 0.014 0.049 RESID 56 (C): 2.422 -0.150 ----- 0.465 3.724 -0.010 RESID 57 (S): 1.085 -0.239 ----- -0.014 -0.268 -0.224 RESID 58 (G): -0.211 ----- ----- 0.886 ----- 0.596 RESID 59 (D): -7.016 0.034 ----- 1.084 1.928 -0.396 RESID 60 (V): -0.589 -0.070 ----- 0.654 -2.010 0.619 RESID 61 (T): 0.294 -0.077 ----- -0.932 0.692 0.259 RESID 62 (P): ----- -0.127 ----- 0.138 -0.291 ----- RESID 63 (A): -1.305 0.010 ----- 0.129 -1.395 0.085 RESID 64 (P): ----- -0.006 ----- -0.168 1.199 ----- RESID 65 (V): -4.989 -0.101 ----- -0.186 -0.347 0.118 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 59 Average Difference: 0.316 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 72 Average Difference: 0.077 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 64 Average Difference: -0.157 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 55 Average Difference: -0.406 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 59 Average Difference: -0.191 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.693 0.995 RESID 2 (A): HA 4.298 4.298 4.867 -0.569 RESID 2 (A): CA 52.710 52.710 51.735 0.975 RESID 2 (A): CB 19.235 19.235 19.926 -0.691 RESID 2 (A): H 8.653 8.653 8.262 0.391 RESID 3 (M): N 119.289 119.289 120.575 -1.286 RESID 3 (M): HA 4.426 4.426 4.693 -0.267 RESID 3 (M): CA 55.430 55.430 55.302 0.128 RESID 3 (M): CB 32.532 32.532 33.361 -0.829 RESID 3 (M): H 8.545 8.545 8.681 -0.136 RESID 4 (E): N 122.149 122.149 123.142 -0.993 RESID 4 (E): HA 4.244 4.244 4.428 -0.184 RESID 4 (E): CA 57.031 57.031 55.886 1.145 RESID 4 (E): CB 30.006 30.006 27.481 2.525 RESID 4 (E): H 8.440 8.440 8.405 0.035 RESID 5 (G): N 110.051 110.051 110.256 -0.205 RESID 5 (G): CA 45.408 45.408 45.536 -0.128 RESID 5 (G): H 8.500 8.500 8.000 0.500 RESID 6 (Q): N 119.509 119.509 117.358 2.151 RESID 6 (Q): HA 4.286 4.286 3.981 0.305 RESID 6 (Q): CA 56.000 56.000 55.961 0.039 RESID 6 (Q): CB 29.208 29.208 27.400 1.808 RESID 6 (Q): H 8.242 8.242 8.589 -0.347 RESID 7 (Q): N 121.049 121.049 118.680 2.369 RESID 7 (Q): HA 4.261 4.261 4.433 -0.172 RESID 7 (Q): CA 56.104 56.104 55.075 1.029 RESID 7 (Q): CB 29.204 29.204 28.384 0.820 RESID 7 (Q): H 8.534 8.534 8.187 0.347 RESID 8 (N): N 119.289 119.289 123.603 -4.314 RESID 8 (N): HA 4.645 4.645 4.716 -0.071 RESID 8 (N): CA 53.107 53.107 52.938 0.169 RESID 8 (N): CB 38.519 38.519 38.496 0.023 RESID 8 (N): H 8.486 8.486 8.618 -0.132 RESID 9 (L): N 122.204 122.204 126.541 -4.337 RESID 9 (L): HA 4.291 4.291 4.559 -0.268 RESID 9 (L): CA 54.716 54.716 54.550 0.166 RESID 9 (L): CB 42.397 42.397 42.342 0.055 RESID 9 (L): H 8.145 8.145 7.988 0.157 RESID 10 (A): N 126.188 126.188 130.254 -4.066 RESID 10 (A): HA 4.532 4.532 4.707 -0.175 RESID 10 (A): CA 50.337 50.337 49.895 0.442 RESID 10 (A): CB 17.793 17.793 19.159 -1.366 RESID 10 (A): H 8.324 8.324 8.408 -0.084 RESID 11 (P): HA 4.364 4.364 4.362 0.002 RESID 11 (P): CA 63.908 63.908 63.132 0.776 RESID 11 (P): CB 31.869 31.869 31.730 0.139 RESID 12 (G): N 108.951 108.951 112.911 -3.960 RESID 12 (G): CA 45.221 45.221 44.682 0.539 RESID 12 (G): H 8.501 8.501 8.542 -0.041 RESID 13 (A): N 123.134 123.134 130.429 -7.295 RESID 13 (A): HA 4.234 4.234 4.369 -0.135 RESID 13 (A): CA 52.109 52.109 51.739 0.370 RESID 13 (A): CB 19.525 19.525 18.420 1.105 RESID 13 (A): H 7.957 7.957 8.390 -0.433 RESID 14 (R): N 116.759 116.759 121.388 -4.629 RESID 14 (R): HA 4.119 4.119 4.572 -0.453 RESID 14 (R): CA 53.810 53.810 55.319 -1.508 RESID 14 (R): CB 32.453 32.453 34.203 -1.750 RESID 14 (R): H 7.990 7.990 8.112 -0.122 RESID 15 (C): N 123.688 123.688 126.721 -3.033 RESID 15 (C): HA 4.017 4.017 4.994 -0.977 RESID 15 (C): CA 59.110 59.110 57.828 1.282 RESID 15 (C): CB 31.057 31.057 26.877 4.180 RESID 15 (C): H 7.646 7.646 8.551 -0.905 RESID 16 (G): N 117.749 117.749 116.006 1.743 RESID 16 (G): CA 46.785 46.785 46.820 -0.035 RESID 16 (G): H 8.916 8.916 9.015 -0.099 RESID 17 (V): N 122.602 122.602 119.955 2.647 RESID 17 (V): HA 4.014 4.014 3.962 0.052 RESID 17 (V): CA 65.031 65.031 63.937 1.094 RESID 17 (V): CB 32.840 32.840 31.686 1.154 RESID 17 (V): H 8.856 8.856 8.123 0.733 RESID 18 (C): N 115.430 115.430 112.573 2.857 RESID 18 (C): HA 4.926 4.926 4.819 0.107 RESID 18 (C): CA 58.179 58.179 58.932 -0.753 RESID 18 (C): CB 31.611 31.611 31.003 0.608 RESID 18 (C): H 7.758 7.758 7.795 -0.037 RESID 19 (G): N 113.040 113.040 110.529 2.511 RESID 19 (G): CA 46.357 46.357 44.877 1.480 RESID 19 (G): H 8.029 8.029 8.576 -0.547 RESID 20 (D): N 123.399 123.399 121.971 1.428 RESID 20 (D): HA 5.007 5.007 4.880 0.127 RESID 20 (D): CA 53.514 53.514 54.271 -0.757 RESID 20 (D): CB 44.542 44.542 43.091 1.451 RESID 20 (D): H 8.722 8.722 7.811 0.911 RESID 21 (G): N 111.371 111.371 107.782 3.589 RESID 21 (G): CA 45.107 45.107 44.659 0.448 RESID 21 (G): H 8.667 8.667 8.566 0.101 RESID 22 (T): N 118.220 118.220 117.120 1.100 RESID 22 (T): HA 3.979 3.979 4.249 -0.270 RESID 22 (T): CA 64.367 64.367 63.410 0.957 RESID 22 (T): CB 67.783 67.783 68.880 -1.097 RESID 22 (T): H 8.784 8.784 7.710 1.075 RESID 23 (D): N 127.251 127.251 125.345 1.906 RESID 23 (D): HA 4.301 4.301 4.337 -0.036 RESID 23 (D): CA 55.427 55.427 55.039 0.388 RESID 23 (D): CB 39.039 39.039 40.445 -1.406 RESID 23 (D): H 9.376 9.376 8.882 0.494 RESID 24 (V): N 111.371 111.371 114.534 -3.163 RESID 24 (V): HA 3.560 3.560 4.319 -0.759 RESID 24 (V): CA 61.716 61.716 60.465 1.251 RESID 24 (V): CB 32.292 32.292 32.109 0.183 RESID 24 (V): H 7.402 7.402 8.011 -0.609 RESID 25 (L): N 123.908 123.908 126.299 -2.391 RESID 25 (L): HA 4.339 4.339 4.380 -0.041 RESID 25 (L): CA 52.522 52.522 54.317 -1.795 RESID 25 (L): CB 42.442 42.442 42.492 -0.050 RESID 25 (L): H 8.328 8.328 8.498 -0.170 RESID 26 (R): N 116.626 116.626 120.250 -3.624 RESID 26 (R): HA 5.101 5.101 5.533 -0.432 RESID 26 (R): CA 52.655 52.655 54.554 -1.899 RESID 26 (R): CB 31.668 31.668 31.482 0.186 RESID 26 (R): H 7.877 7.877 8.081 -0.204 RESID 27 (C): N 126.328 126.328 123.305 3.023 RESID 27 (C): HA 4.315 4.315 4.824 -0.509 RESID 27 (C): CA 60.398 60.398 58.999 1.399 RESID 27 (C): CB 30.667 30.667 28.922 1.745 RESID 27 (C): H 9.182 9.182 8.529 0.653 RESID 28 (T): N 122.470 122.470 121.720 0.750 RESID 28 (T): HA 4.166 4.166 4.314 -0.148 RESID 28 (T): CA 64.686 64.686 64.704 -0.018 RESID 28 (T): CB 69.846 69.846 69.021 0.825 RESID 28 (T): H 8.956 8.956 9.096 -0.140 RESID 29 (H): N 123.908 123.908 119.131 4.777 RESID 29 (H): HA 4.909 4.909 4.738 0.171 RESID 29 (H): CA 58.104 58.104 56.622 1.482 RESID 29 (H): CB 30.545 30.545 31.348 -0.803 RESID 29 (H): H 9.464 9.464 8.601 0.863 RESID 30 (C): N 119.946 119.946 115.922 4.024 RESID 30 (C): HA 4.811 4.811 4.804 0.007 RESID 30 (C): CA 59.090 59.090 56.702 2.388 RESID 30 (C): CB 32.898 32.898 30.651 2.248 RESID 30 (C): H 8.710 8.710 7.576 1.134 RESID 31 (A): N 120.477 120.477 124.698 -4.221 RESID 31 (A): HA 4.284 4.284 4.481 -0.197 RESID 31 (A): CA 54.490 54.490 51.920 2.570 RESID 31 (A): CB 17.418 17.418 18.885 -1.467 RESID 31 (A): H 7.626 7.626 8.324 -0.698 RESID 32 (A): N 125.524 125.524 125.566 -0.042 RESID 32 (A): HA 4.246 4.246 4.554 -0.308 RESID 32 (A): CA 53.840 53.840 52.505 1.335 RESID 32 (A): CB 20.334 20.334 22.108 -1.774 RESID 32 (A): H 9.152 9.152 8.335 0.817 RESID 33 (A): N 123.257 123.257 126.349 -3.092 RESID 33 (A): HA 5.410 5.410 5.620 -0.210 RESID 33 (A): CA 49.806 49.806 50.266 -0.460 RESID 33 (A): CB 19.628 19.628 20.017 -0.389 RESID 33 (A): H 8.490 8.490 8.740 -0.250 RESID 34 (F): N 118.220 118.220 119.987 -1.767 RESID 34 (F): HA 5.074 5.074 4.858 0.216 RESID 34 (F): CA 55.762 55.762 56.360 -0.598 RESID 34 (F): CB 39.222 39.222 40.862 -1.640 RESID 34 (F): H 8.948 8.948 8.660 0.288 RESID 35 (H): N 116.759 116.759 120.344 -3.585 RESID 35 (H): HA 4.886 4.886 4.902 -0.016 RESID 35 (H): CA 56.138 56.138 54.671 1.467 RESID 35 (H): CB 32.023 32.023 31.876 0.147 RESID 35 (H): H 7.932 7.932 8.066 -0.134 RESID 36 (W): N 127.649 127.649 126.257 1.392 RESID 36 (W): HA 4.438 4.438 4.716 -0.278 RESID 36 (W): CA 62.373 62.373 62.141 0.232 RESID 36 (W): CB 29.324 29.324 29.926 -0.602 RESID 36 (W): H 9.421 9.421 9.137 0.284 RESID 37 (R): N 113.040 113.040 116.606 -3.566 RESID 37 (R): HA 4.404 4.404 4.593 -0.189 RESID 37 (R): CA 57.473 57.473 58.606 -1.133 RESID 37 (R): CB 29.167 29.167 29.838 -0.671 RESID 37 (R): H 9.075 9.075 8.628 0.447 RESID 38 (C): N 116.493 116.493 115.576 0.917 RESID 38 (C): HA 4.218 4.218 4.499 -0.281 RESID 38 (C): CA 62.459 62.459 59.878 2.581 RESID 38 (C): CB 29.676 29.676 26.703 2.973 RESID 38 (C): H 7.169 7.169 7.900 -0.731 RESID 39 (H): N 118.220 118.220 118.276 -0.056 RESID 39 (H): HA 4.223 4.223 4.377 -0.154 RESID 39 (H): CA 58.476 58.476 57.961 0.516 RESID 39 (H): CB 35.340 35.340 31.746 3.594 RESID 39 (H): H 7.562 7.562 7.464 0.098 RESID 40 (F): N 117.157 117.157 118.249 -1.092 RESID 40 (F): HA 4.783 4.783 4.648 0.135 RESID 40 (F): CA 52.659 52.659 55.762 -3.103 RESID 40 (F): CB 38.807 38.807 38.819 -0.012 RESID 40 (F): H 8.282 8.282 8.233 0.049 RESID 41 (P): HA 4.487 4.487 4.623 -0.136 RESID 41 (P): CA 63.219 63.219 62.447 0.772 RESID 41 (P): CB 32.215 32.215 32.467 -0.252 RESID 42 (A): N 123.001 123.001 122.860 0.141 RESID 42 (A): HA 4.358 4.358 4.169 0.189 RESID 42 (A): CA 53.013 53.013 54.663 -1.650 RESID 42 (A): CB 18.641 18.641 18.608 0.033 RESID 42 (A): H 8.635 8.635 8.480 0.155 RESID 43 (G): N 108.291 108.291 103.978 4.313 RESID 43 (G): CA 45.466 45.466 45.400 0.066 RESID 43 (G): H 8.529 8.529 8.317 0.212 RESID 44 (T): N 113.961 113.961 119.031 -5.070 RESID 44 (T): HA 4.424 4.424 4.597 -0.173 RESID 44 (T): CA 62.074 62.074 62.131 -0.057 RESID 44 (T): CB 70.259 70.259 70.008 0.251 RESID 44 (T): H 7.971 7.971 7.749 0.222 RESID 45 (S): N 120.467 120.467 121.253 -0.786 RESID 45 (S): HA 4.280 4.280 4.632 -0.352 RESID 45 (S): CA 58.274 58.274 57.123 1.151 RESID 45 (S): CB 63.906 63.906 64.320 -0.414 RESID 45 (S): H 8.644 8.644 8.652 -0.008 RESID 46 (R): N 124.196 124.196 125.165 -0.969 RESID 46 (R): HA 3.920 3.920 3.111 0.809 RESID 46 (R): CA 53.152 53.152 53.429 -0.277 RESID 46 (R): CB 29.902 29.902 29.495 0.407 RESID 46 (R): H 8.197 8.197 8.329 -0.132 RESID 47 (P): HA 4.298 4.298 4.437 -0.139 RESID 47 (P): CA 62.818 62.818 62.076 0.742 RESID 47 (P): CB 32.186 32.186 32.550 -0.364 RESID 48 (G): N 108.071 108.071 109.714 -1.643 RESID 48 (G): CA 45.679 45.679 45.854 -0.175 RESID 48 (G): H 8.492 8.492 8.561 -0.069 RESID 49 (T): N 111.151 111.151 110.983 0.168 RESID 49 (T): HA 4.377 4.377 4.333 0.044 RESID 49 (T): CA 60.690 60.690 61.218 -0.528 RESID 49 (T): CB 70.332 70.332 70.632 -0.300 RESID 49 (T): H 7.669 7.669 7.388 0.281 RESID 50 (G): N 110.491 110.491 111.607 -1.116 RESID 50 (G): CA 46.181 46.181 44.873 1.308 RESID 50 (G): H 8.459 8.459 8.343 0.116 RESID 51 (L): N 121.407 121.407 120.547 0.860 RESID 51 (L): HA 4.282 4.282 4.311 -0.029 RESID 51 (L): CA 56.368 56.368 55.059 1.309 RESID 51 (L): CB 42.819 42.819 42.059 0.760 RESID 51 (L): H 8.248 8.248 7.998 0.250 RESID 52 (R): N 124.997 124.997 125.750 -0.753 RESID 52 (R): HA 5.847 5.847 4.804 1.043 RESID 52 (R): CA 54.131 54.131 55.098 -0.967 RESID 52 (R): CB 34.985 34.985 33.516 1.469 RESID 52 (R): H 8.639 8.639 8.606 0.033 RESID 53 (C): N 120.743 120.743 121.047 -0.304 RESID 53 (C): HA 3.493 3.493 4.425 -0.932 RESID 53 (C): CA 57.204 57.204 57.131 0.073 RESID 53 (C): CB 30.779 30.779 29.300 1.479 RESID 53 (C): H 8.933 8.933 8.528 0.405 RESID 54 (R): N 121.407 121.407 119.872 1.535 RESID 54 (R): HA 3.810 3.810 3.908 -0.098 RESID 54 (R): CA 59.387 59.387 60.385 -0.998 RESID 54 (R): CB 28.883 28.883 30.175 -1.292 RESID 54 (R): H 10.380 10.380 8.600 1.780 RESID 55 (S): N 117.300 117.300 113.849 3.451 RESID 55 (S): HA 4.258 4.258 4.294 -0.036 RESID 55 (S): CA 61.216 61.216 60.679 0.537 RESID 55 (S): CB 62.830 62.830 62.909 -0.079 RESID 55 (S): H 8.228 8.228 8.079 0.149 RESID 56 (C): N 122.602 122.602 118.695 3.907 RESID 56 (C): HA 4.186 4.186 4.328 -0.142 RESID 56 (C): CA 61.242 61.242 60.148 1.094 RESID 56 (C): CB 29.916 29.916 26.814 3.103 RESID 56 (C): H 7.999 7.999 7.755 0.244 RESID 57 (S): N 115.430 115.430 113.748 1.682 RESID 57 (S): HA 4.266 4.266 4.539 -0.273 RESID 57 (S): CA 59.992 59.992 60.035 -0.043 RESID 57 (S): CB 63.492 63.492 64.058 -0.566 RESID 57 (S): H 7.938 7.938 8.400 -0.462 RESID 58 (G): N 109.391 109.391 108.995 0.396 RESID 58 (G): CA 45.426 45.426 45.337 0.088 RESID 58 (G): H 8.013 8.013 7.557 0.456 RESID 59 (D): N 120.345 120.345 121.575 -1.230 RESID 59 (D): HA 4.591 4.591 4.846 -0.255 RESID 59 (D): CA 54.292 54.292 53.623 0.669 RESID 59 (D): CB 41.083 41.083 43.062 -1.979 RESID 59 (D): H 8.130 8.130 8.400 -0.270 RESID 60 (V): N 119.548 119.548 119.386 0.162 RESID 60 (V): HA 4.158 4.158 4.229 -0.071 RESID 60 (V): CA 61.915 61.915 61.247 0.668 RESID 60 (V): CB 32.515 32.515 33.267 -0.751 RESID 60 (V): H 8.072 8.072 8.272 -0.200 RESID 61 (T): N 121.407 121.407 124.728 -3.321 RESID 61 (T): HA 4.509 4.509 4.725 -0.216 RESID 61 (T): CA 59.848 59.848 59.562 0.286 RESID 61 (T): CB 69.602 69.602 68.870 0.732 RESID 61 (T): H 8.335 8.335 8.445 -0.110 RESID 62 (P): HA 4.362 4.362 4.480 -0.118 RESID 62 (P): CA 62.903 62.903 62.375 0.528 RESID 62 (P): CB 31.949 31.949 32.252 -0.303 RESID 63 (A): N 125.923 125.923 127.701 -1.778 RESID 63 (A): HA 4.538 4.538 4.583 -0.045 RESID 63 (A): CA 50.268 50.268 49.887 0.381 RESID 63 (A): CB 17.700 17.700 18.978 -1.278 RESID 63 (A): H 8.368 8.368 8.856 -0.488 RESID 64 (P): HA 4.410 4.410 4.389 0.021 RESID 64 (P): CA 62.897 62.897 64.075 -1.178 RESID 64 (P): CB 31.924 31.924 31.504 0.420 RESID 65 (V): N 120.526 120.526 111.977 8.549 RESID 65 (V): HA 4.073 4.073 4.439 -0.366 RESID 65 (V): CA 62.326 62.326 61.408 0.918 RESID 65 (V): CB 32.080 32.080 32.869 -0.789 RESID 65 (V): H 8.270 8.270 7.726 0.544 N HA C CA CB H RESID 3 (M): -1.286 -0.267 ----- 0.128 -0.829 -0.136 RESID 4 (E): -0.993 -0.184 ----- 1.145 2.525 0.035 RESID 5 (G): -0.205 ----- ----- -0.128 ----- 0.500 RESID 6 (Q): 2.151 0.305 ----- 0.039 1.808 -0.347 RESID 7 (Q): 2.369 -0.172 ----- 1.029 0.820 0.347 RESID 8 (N): -4.314 -0.071 ----- 0.169 0.023 -0.132 RESID 9 (L): -4.337 -0.268 ----- 0.166 0.055 0.157 RESID 10 (A): -4.066 -0.175 ----- 0.442 -1.366 -0.084 RESID 11 (P): ----- 0.002 ----- 0.776 0.139 ----- RESID 12 (G): -3.960 ----- ----- 0.539 ----- -0.041 RESID 13 (A): -7.295 -0.135 ----- 0.370 1.105 -0.433 RESID 14 (R): -4.629 -0.453 ----- -1.508 -1.750 -0.122 RESID 15 (C): -3.033 -0.977 ----- 1.282 4.180 -0.905 RESID 16 (G): 1.743 ----- ----- -0.035 ----- -0.099 RESID 17 (V): 2.647 0.052 ----- 1.094 1.154 0.733 RESID 18 (C): 2.857 0.107 ----- -0.753 0.608 -0.037 RESID 19 (G): 2.511 ----- ----- 1.480 ----- -0.547 RESID 20 (D): 1.428 0.127 ----- -0.757 1.451 0.911 RESID 21 (G): 3.589 ----- ----- 0.448 ----- 0.101 RESID 22 (T): 1.100 -0.270 ----- 0.957 -1.097 1.075 RESID 23 (D): 1.906 -0.036 ----- 0.388 -1.406 0.494 RESID 24 (V): -3.163 -0.759 ----- 1.251 0.183 -0.609 RESID 25 (L): -2.391 -0.041 ----- -1.795 -0.050 -0.170 RESID 26 (R): -3.624 -0.432 ----- -1.899 0.186 -0.204 RESID 27 (C): 3.023 -0.509 ----- 1.399 1.745 0.653 RESID 28 (T): 0.750 -0.148 ----- -0.018 0.825 -0.140 RESID 29 (H): 4.777 0.171 ----- 1.482 -0.803 0.863 RESID 30 (C): 4.024 0.007 ----- 2.388 2.248 1.134 RESID 31 (A): -4.221 -0.197 ----- 2.570 -1.467 -0.698 RESID 32 (A): -0.042 -0.308 ----- 1.335 -1.774 0.817 RESID 33 (A): -3.092 -0.210 ----- -0.460 -0.389 -0.250 RESID 34 (F): -1.767 0.216 ----- -0.598 -1.640 0.288 RESID 35 (H): -3.585 -0.016 ----- 1.467 0.147 -0.134 RESID 36 (W): 1.392 -0.278 ----- 0.232 -0.602 0.284 RESID 37 (R): -3.566 -0.189 ----- -1.133 -0.671 0.447 RESID 38 (C): 0.917 -0.281 ----- 2.581 2.973 -0.731 RESID 39 (H): -0.056 -0.154 ----- 0.516 3.594 0.098 RESID 40 (F): -1.092 0.135 ----- -3.103 -0.012 0.049 RESID 41 (P): ----- -0.136 ----- 0.772 -0.252 ----- RESID 42 (A): 0.141 0.189 ----- -1.650 0.033 0.155 RESID 43 (G): 4.313 ----- ----- 0.066 ----- 0.212 RESID 44 (T): -5.070 -0.173 ----- -0.057 0.251 0.222 RESID 45 (S): -0.786 -0.352 ----- 1.151 -0.414 -0.008 RESID 46 (R): -0.969 0.809 ----- -0.277 0.407 -0.132 RESID 47 (P): ----- -0.139 ----- 0.742 -0.364 ----- RESID 48 (G): -1.643 ----- ----- -0.175 ----- -0.069 RESID 49 (T): 0.168 0.044 ----- -0.528 -0.300 0.281 RESID 50 (G): -1.116 ----- ----- 1.308 ----- 0.116 RESID 51 (L): 0.860 -0.029 ----- 1.309 0.760 0.250 RESID 52 (R): -0.753 1.043 ----- -0.967 1.469 0.033 RESID 53 (C): -0.304 -0.932 ----- 0.073 1.479 0.405 RESID 54 (R): 1.535 -0.098 ----- -0.998 -1.292 1.780 RESID 55 (S): 3.451 -0.036 ----- 0.537 -0.079 0.149 RESID 56 (C): 3.907 -0.142 ----- 1.094 3.103 0.244 RESID 57 (S): 1.682 -0.273 ----- -0.043 -0.566 -0.462 RESID 58 (G): 0.396 ----- ----- 0.088 ----- 0.456 RESID 59 (D): -1.230 -0.255 ----- 0.669 -1.979 -0.270 RESID 60 (V): 0.162 -0.071 ----- 0.668 -0.751 -0.200 RESID 61 (T): -3.321 -0.216 ----- 0.286 0.732 -0.110 RESID 62 (P): ----- -0.118 ----- 0.528 -0.303 ----- RESID 63 (A): -1.778 -0.045 ----- 0.381 -1.278 -0.488 RESID 64 (P): ----- 0.021 ----- -1.178 0.420 ----- RESID 65 (V): 8.549 -0.366 ----- 0.918 -0.789 0.544 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 59 Average Difference: 0.243 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 72 Average Difference: 0.082 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 64 Average Difference: -0.300 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 55 Average Difference: -0.209 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 59 Average Difference: -0.113 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.018 1.670 RESID 2 (A): HA 4.298 4.298 4.433 -0.135 RESID 2 (A): CA 52.710 52.710 53.781 -1.071 RESID 2 (A): CB 19.235 19.235 19.580 -0.345 RESID 2 (A): H 8.653 8.653 8.335 0.318 RESID 3 (M): N 119.289 119.289 119.277 0.012 RESID 3 (M): HA 4.426 4.426 4.444 -0.018 RESID 3 (M): CA 55.430 55.430 55.077 0.353 RESID 3 (M): CB 32.532 32.532 30.129 2.403 RESID 3 (M): H 8.545 8.545 8.470 0.075 RESID 4 (E): N 122.149 122.149 117.557 4.592 RESID 4 (E): HA 4.244 4.244 4.473 -0.229 RESID 4 (E): CA 57.031 57.031 56.042 0.989 RESID 4 (E): CB 30.006 30.006 30.885 -0.879 RESID 4 (E): H 8.440 8.440 8.193 0.247 RESID 5 (G): N 110.051 110.051 109.138 0.913 RESID 5 (G): CA 45.408 45.408 46.100 -0.692 RESID 5 (G): H 8.500 8.500 7.760 0.740 RESID 6 (Q): N 119.509 119.509 118.967 0.542 RESID 6 (Q): HA 4.286 4.286 3.967 0.319 RESID 6 (Q): CA 56.000 56.000 56.258 -0.258 RESID 6 (Q): CB 29.208 29.208 26.999 2.209 RESID 6 (Q): H 8.242 8.242 8.385 -0.143 RESID 7 (Q): N 121.049 121.049 116.334 4.715 RESID 7 (Q): HA 4.261 4.261 4.085 0.176 RESID 7 (Q): CA 56.104 56.104 56.036 0.068 RESID 7 (Q): CB 29.204 29.204 28.928 0.276 RESID 7 (Q): H 8.534 8.534 8.296 0.238 RESID 8 (N): N 119.289 119.289 120.188 -0.899 RESID 8 (N): HA 4.645 4.645 4.675 -0.030 RESID 8 (N): CA 53.107 53.107 53.166 -0.059 RESID 8 (N): CB 38.519 38.519 37.495 1.024 RESID 8 (N): H 8.486 8.486 8.608 -0.122 RESID 9 (L): N 122.204 122.204 122.623 -0.419 RESID 9 (L): HA 4.291 4.291 4.654 -0.363 RESID 9 (L): CA 54.716 54.716 54.867 -0.151 RESID 9 (L): CB 42.397 42.397 43.808 -1.411 RESID 9 (L): H 8.145 8.145 7.808 0.337 RESID 10 (A): N 126.188 126.188 129.728 -3.540 RESID 10 (A): HA 4.532 4.532 4.693 -0.161 RESID 10 (A): CA 50.337 50.337 49.808 0.529 RESID 10 (A): CB 17.793 17.793 19.110 -1.317 RESID 10 (A): H 8.324 8.324 8.033 0.291 RESID 11 (P): HA 4.364 4.364 4.313 0.051 RESID 11 (P): CA 63.908 63.908 64.081 -0.173 RESID 11 (P): CB 31.869 31.869 32.224 -0.355 RESID 12 (G): N 108.951 108.951 105.039 3.912 RESID 12 (G): CA 45.221 45.221 44.342 0.879 RESID 12 (G): H 8.501 8.501 8.123 0.378 RESID 13 (A): N 123.134 123.134 123.573 -0.439 RESID 13 (A): HA 4.234 4.234 4.733 -0.499 RESID 13 (A): CA 52.109 52.109 51.880 0.229 RESID 13 (A): CB 19.525 19.525 20.353 -0.828 RESID 13 (A): H 7.957 7.957 7.405 0.552 RESID 14 (R): N 116.759 116.759 121.881 -5.122 RESID 14 (R): HA 4.119 4.119 4.589 -0.470 RESID 14 (R): CA 53.810 53.810 54.528 -0.718 RESID 14 (R): CB 32.453 32.453 34.222 -1.769 RESID 14 (R): H 7.990 7.990 8.284 -0.294 RESID 15 (C): N 123.688 123.688 122.285 1.403 RESID 15 (C): HA 4.017 4.017 4.691 -0.674 RESID 15 (C): CA 59.110 59.110 59.015 0.095 RESID 15 (C): CB 31.057 31.057 26.665 4.392 RESID 15 (C): H 7.646 7.646 8.478 -0.832 RESID 16 (G): N 117.749 117.749 116.725 1.024 RESID 16 (G): CA 46.785 46.785 47.143 -0.358 RESID 16 (G): H 8.916 8.916 9.094 -0.178 RESID 17 (V): N 122.602 122.602 119.995 2.607 RESID 17 (V): HA 4.014 4.014 3.917 0.097 RESID 17 (V): CA 65.031 65.031 64.445 0.585 RESID 17 (V): CB 32.840 32.840 32.293 0.547 RESID 17 (V): H 8.856 8.856 7.898 0.958 RESID 18 (C): N 115.430 115.430 117.040 -1.610 RESID 18 (C): HA 4.926 4.926 4.758 0.168 RESID 18 (C): CA 58.179 58.179 59.708 -1.529 RESID 18 (C): CB 31.611 31.611 30.733 0.878 RESID 18 (C): H 7.758 7.758 8.246 -0.488 RESID 19 (G): N 113.040 113.040 108.676 4.364 RESID 19 (G): CA 46.357 46.357 45.379 0.978 RESID 19 (G): H 8.029 8.029 8.857 -0.828 RESID 20 (D): N 123.399 123.399 121.360 2.039 RESID 20 (D): HA 5.007 5.007 4.819 0.188 RESID 20 (D): CA 53.514 53.514 54.715 -1.201 RESID 20 (D): CB 44.542 44.542 43.173 1.369 RESID 20 (D): H 8.722 8.722 7.995 0.727 RESID 21 (G): N 111.371 111.371 108.000 3.371 RESID 21 (G): CA 45.107 45.107 44.961 0.146 RESID 21 (G): H 8.667 8.667 8.618 0.049 RESID 22 (T): N 118.220 118.220 117.761 0.459 RESID 22 (T): HA 3.979 3.979 4.379 -0.400 RESID 22 (T): CA 64.367 64.367 62.933 1.434 RESID 22 (T): CB 67.783 67.783 69.311 -1.528 RESID 22 (T): H 8.784 8.784 7.696 1.088 RESID 23 (D): N 127.251 127.251 121.430 5.821 RESID 23 (D): HA 4.301 4.301 4.292 0.009 RESID 23 (D): CA 55.427 55.427 54.748 0.679 RESID 23 (D): CB 39.039 39.039 39.146 -0.107 RESID 23 (D): H 9.376 9.376 8.796 0.580 RESID 24 (V): N 111.371 111.371 118.435 -7.064 RESID 24 (V): HA 3.560 3.560 4.313 -0.753 RESID 24 (V): CA 61.716 61.716 61.227 0.489 RESID 24 (V): CB 32.292 32.292 32.990 -0.698 RESID 24 (V): H 7.402 7.402 7.672 -0.270 RESID 25 (L): N 123.908 123.908 128.964 -5.056 RESID 25 (L): HA 4.339 4.339 4.461 -0.122 RESID 25 (L): CA 52.522 52.522 54.194 -1.672 RESID 25 (L): CB 42.442 42.442 42.739 -0.296 RESID 25 (L): H 8.328 8.328 8.723 -0.395 RESID 26 (R): N 116.626 116.626 119.811 -3.185 RESID 26 (R): HA 5.101 5.101 5.337 -0.236 RESID 26 (R): CA 52.655 52.655 53.316 -0.661 RESID 26 (R): CB 31.668 31.668 31.692 -0.024 RESID 26 (R): H 7.877 7.877 8.075 -0.198 RESID 27 (C): N 126.328 126.328 121.997 4.331 RESID 27 (C): HA 4.315 4.315 4.828 -0.513 RESID 27 (C): CA 60.398 60.398 58.455 1.943 RESID 27 (C): CB 30.667 30.667 28.316 2.351 RESID 27 (C): H 9.182 9.182 8.498 0.684 RESID 28 (T): N 122.470 122.470 121.265 1.205 RESID 28 (T): HA 4.166 4.166 4.414 -0.248 RESID 28 (T): CA 64.686 64.686 63.492 1.194 RESID 28 (T): CB 69.846 69.846 68.781 1.065 RESID 28 (T): H 8.956 8.956 9.005 -0.049 RESID 29 (H): N 123.908 123.908 118.459 5.449 RESID 29 (H): HA 4.909 4.909 4.697 0.212 RESID 29 (H): CA 58.104 58.104 56.777 1.327 RESID 29 (H): CB 30.545 30.545 31.788 -1.243 RESID 29 (H): H 9.464 9.464 8.170 1.294 RESID 30 (C): N 119.946 119.946 115.681 4.265 RESID 30 (C): HA 4.811 4.811 4.774 0.037 RESID 30 (C): CA 59.090 59.090 56.700 2.390 RESID 30 (C): CB 32.898 32.898 30.553 2.345 RESID 30 (C): H 8.710 8.710 7.764 0.946 RESID 31 (A): N 120.477 120.477 124.724 -4.247 RESID 31 (A): HA 4.284 4.284 4.515 -0.231 RESID 31 (A): CA 54.490 54.490 51.879 2.611 RESID 31 (A): CB 17.418 17.418 18.874 -1.456 RESID 31 (A): H 7.626 7.626 8.351 -0.725 RESID 32 (A): N 125.524 125.524 125.597 -0.073 RESID 32 (A): HA 4.246 4.246 4.585 -0.339 RESID 32 (A): CA 53.840 53.840 52.491 1.349 RESID 32 (A): CB 20.334 20.334 21.815 -1.481 RESID 32 (A): H 9.152 9.152 8.389 0.763 RESID 33 (A): N 123.257 123.257 125.193 -1.936 RESID 33 (A): HA 5.410 5.410 5.605 -0.195 RESID 33 (A): CA 49.806 49.806 50.356 -0.550 RESID 33 (A): CB 19.628 19.628 20.423 -0.795 RESID 33 (A): H 8.490 8.490 8.635 -0.145 RESID 34 (F): N 118.220 118.220 119.848 -1.628 RESID 34 (F): HA 5.074 5.074 4.827 0.247 RESID 34 (F): CA 55.762 55.762 56.526 -0.764 RESID 34 (F): CB 39.222 39.222 40.839 -1.617 RESID 34 (F): H 8.948 8.948 8.324 0.624 RESID 35 (H): N 116.759 116.759 120.686 -3.927 RESID 35 (H): HA 4.886 4.886 4.913 -0.027 RESID 35 (H): CA 56.138 56.138 54.553 1.585 RESID 35 (H): CB 32.023 32.023 31.747 0.276 RESID 35 (H): H 7.932 7.932 8.046 -0.114 RESID 36 (W): N 127.649 127.649 126.152 1.497 RESID 36 (W): HA 4.438 4.438 4.566 -0.128 RESID 36 (W): CA 62.373 62.373 61.860 0.513 RESID 36 (W): CB 29.324 29.324 29.800 -0.476 RESID 36 (W): H 9.421 9.421 9.117 0.304 RESID 37 (R): N 113.040 113.040 116.829 -3.789 RESID 37 (R): HA 4.404 4.404 4.411 -0.007 RESID 37 (R): CA 57.473 57.473 58.717 -1.244 RESID 37 (R): CB 29.167 29.167 29.805 -0.638 RESID 37 (R): H 9.075 9.075 8.645 0.430 RESID 38 (C): N 116.493 116.493 115.162 1.331 RESID 38 (C): HA 4.218 4.218 4.508 -0.290 RESID 38 (C): CA 62.459 62.459 60.392 2.067 RESID 38 (C): CB 29.676 29.676 26.735 2.941 RESID 38 (C): H 7.169 7.169 7.956 -0.787 RESID 39 (H): N 118.220 118.220 117.488 0.732 RESID 39 (H): HA 4.223 4.223 4.436 -0.213 RESID 39 (H): CA 58.476 58.476 57.847 0.629 RESID 39 (H): CB 35.340 35.340 32.319 3.021 RESID 39 (H): H 7.562 7.562 7.605 -0.043 RESID 40 (F): N 117.157 117.157 117.581 -0.424 RESID 40 (F): HA 4.783 4.783 4.706 0.077 RESID 40 (F): CA 52.659 52.659 55.054 -2.395 RESID 40 (F): CB 38.807 38.807 40.084 -1.277 RESID 40 (F): H 8.282 8.282 8.171 0.111 RESID 41 (P): HA 4.487 4.487 4.407 0.080 RESID 41 (P): CA 63.219 63.219 63.034 0.185 RESID 41 (P): CB 32.215 32.215 32.247 -0.032 RESID 42 (A): N 123.001 123.001 124.101 -1.100 RESID 42 (A): HA 4.358 4.358 4.122 0.236 RESID 42 (A): CA 53.013 53.013 54.196 -1.183 RESID 42 (A): CB 18.641 18.641 18.680 -0.039 RESID 42 (A): H 8.635 8.635 8.587 0.048 RESID 43 (G): N 108.291 108.291 104.007 4.284 RESID 43 (G): CA 45.466 45.466 45.087 0.379 RESID 43 (G): H 8.529 8.529 8.179 0.350 RESID 44 (T): N 113.961 113.961 119.790 -5.829 RESID 44 (T): HA 4.424 4.424 4.530 -0.106 RESID 44 (T): CA 62.074 62.074 63.014 -0.940 RESID 44 (T): CB 70.259 70.259 69.402 0.857 RESID 44 (T): H 7.971 7.971 8.059 -0.088 RESID 45 (S): N 120.467 120.467 122.496 -2.029 RESID 45 (S): HA 4.280 4.280 4.667 -0.387 RESID 45 (S): CA 58.274 58.274 58.091 0.183 RESID 45 (S): CB 63.906 63.906 64.427 -0.521 RESID 45 (S): H 8.644 8.644 8.703 -0.059 RESID 46 (R): N 124.196 124.196 124.074 0.122 RESID 46 (R): HA 3.920 3.920 3.384 0.536 RESID 46 (R): CA 53.152 53.152 54.022 -0.870 RESID 46 (R): CB 29.902 29.902 28.863 1.039 RESID 46 (R): H 8.197 8.197 8.264 -0.067 RESID 47 (P): HA 4.298 4.298 4.372 -0.074 RESID 47 (P): CA 62.818 62.818 62.389 0.429 RESID 47 (P): CB 32.186 32.186 32.341 -0.155 RESID 48 (G): N 108.071 108.071 108.392 -0.321 RESID 48 (G): CA 45.679 45.679 45.489 0.190 RESID 48 (G): H 8.492 8.492 8.514 -0.022 RESID 49 (T): N 111.151 111.151 112.866 -1.715 RESID 49 (T): HA 4.377 4.377 4.357 0.020 RESID 49 (T): CA 60.690 60.690 61.368 -0.678 RESID 49 (T): CB 70.332 70.332 68.581 1.751 RESID 49 (T): H 7.669 7.669 7.657 0.012 RESID 50 (G): N 110.491 110.491 108.923 1.568 RESID 50 (G): CA 46.181 46.181 44.444 1.737 RESID 50 (G): H 8.459 8.459 7.190 1.269 RESID 51 (L): N 121.407 121.407 122.452 -1.045 RESID 51 (L): HA 4.282 4.282 4.325 -0.043 RESID 51 (L): CA 56.368 56.368 55.058 1.310 RESID 51 (L): CB 42.819 42.819 42.220 0.599 RESID 51 (L): H 8.248 8.248 8.476 -0.228 RESID 52 (R): N 124.997 124.997 125.779 -0.782 RESID 52 (R): HA 5.847 5.847 4.823 1.024 RESID 52 (R): CA 54.131 54.131 55.029 -0.898 RESID 52 (R): CB 34.985 34.985 33.005 1.980 RESID 52 (R): H 8.639 8.639 8.433 0.206 RESID 53 (C): N 120.743 120.743 122.169 -1.426 RESID 53 (C): HA 3.493 3.493 4.711 -1.218 RESID 53 (C): CA 57.204 57.204 57.706 -0.502 RESID 53 (C): CB 30.779 30.779 28.989 1.790 RESID 53 (C): H 8.933 8.933 8.635 0.298 RESID 54 (R): N 121.407 121.407 121.300 0.107 RESID 54 (R): HA 3.810 3.810 4.040 -0.230 RESID 54 (R): CA 59.387 59.387 59.315 0.072 RESID 54 (R): CB 28.883 28.883 29.663 -0.780 RESID 54 (R): H 10.380 10.380 8.687 1.693 RESID 55 (S): N 117.300 117.300 115.006 2.294 RESID 55 (S): HA 4.258 4.258 4.290 -0.032 RESID 55 (S): CA 61.216 61.216 61.645 -0.429 RESID 55 (S): CB 62.830 62.830 62.873 -0.043 RESID 55 (S): H 8.228 8.228 8.392 -0.164 RESID 56 (C): N 122.602 122.602 119.324 3.278 RESID 56 (C): HA 4.186 4.186 4.285 -0.099 RESID 56 (C): CA 61.242 61.242 60.819 0.423 RESID 56 (C): CB 29.916 29.916 26.328 3.588 RESID 56 (C): H 7.999 7.999 7.933 0.066 RESID 57 (S): N 115.430 115.430 114.398 1.032 RESID 57 (S): HA 4.266 4.266 4.399 -0.133 RESID 57 (S): CA 59.992 59.992 60.601 -0.609 RESID 57 (S): CB 63.492 63.492 62.909 0.583 RESID 57 (S): H 7.938 7.938 8.137 -0.199 RESID 58 (G): N 109.391 109.391 110.734 -1.343 RESID 58 (G): CA 45.426 45.426 44.490 0.936 RESID 58 (G): H 8.013 8.013 7.573 0.440 RESID 59 (D): N 120.345 120.345 119.096 1.249 RESID 59 (D): HA 4.591 4.591 4.707 -0.116 RESID 59 (D): CA 54.292 54.292 53.409 0.883 RESID 59 (D): CB 41.083 41.083 43.356 -2.273 RESID 59 (D): H 8.130 8.130 8.108 0.022 RESID 60 (V): N 119.548 119.548 124.842 -5.294 RESID 60 (V): HA 4.158 4.158 4.215 -0.057 RESID 60 (V): CA 61.915 61.915 62.708 -0.793 RESID 60 (V): CB 32.515 32.515 32.067 0.448 RESID 60 (V): H 8.072 8.072 8.428 -0.356 RESID 61 (T): N 121.407 121.407 121.191 0.216 RESID 61 (T): HA 4.509 4.509 4.719 -0.210 RESID 61 (T): CA 59.848 59.848 59.204 0.644 RESID 61 (T): CB 69.602 69.602 68.828 0.774 RESID 61 (T): H 8.335 8.335 8.326 0.009 RESID 62 (P): HA 4.362 4.362 4.455 -0.093 RESID 62 (P): CA 62.903 62.903 62.897 0.007 RESID 62 (P): CB 31.949 31.949 32.393 -0.444 RESID 63 (A): N 125.923 125.923 126.234 -0.311 RESID 63 (A): HA 4.538 4.538 4.422 0.116 RESID 63 (A): CA 50.268 50.268 50.983 -0.715 RESID 63 (A): CB 17.700 17.700 19.005 -1.305 RESID 63 (A): H 8.368 8.368 8.120 0.248 RESID 64 (P): HA 4.410 4.410 4.478 -0.068 RESID 64 (P): CA 62.897 62.897 62.779 0.118 RESID 64 (P): CB 31.924 31.924 30.140 1.784 RESID 65 (V): N 120.526 120.526 120.983 -0.457 RESID 65 (V): HA 4.073 4.073 4.255 -0.182 RESID 65 (V): CA 62.326 62.326 62.013 0.313 RESID 65 (V): CB 32.080 32.080 32.186 -0.106 RESID 65 (V): H 8.270 8.270 7.756 0.514 N HA C CA CB H RESID 3 (M): 0.012 -0.018 ----- 0.353 2.403 0.075 RESID 4 (E): 4.592 -0.229 ----- 0.989 -0.879 0.247 RESID 5 (G): 0.913 ----- ----- -0.692 ----- 0.740 RESID 6 (Q): 0.542 0.319 ----- -0.258 2.209 -0.143 RESID 7 (Q): 4.715 0.176 ----- 0.068 0.276 0.238 RESID 8 (N): -0.899 -0.030 ----- -0.059 1.024 -0.122 RESID 9 (L): -0.419 -0.363 ----- -0.151 -1.411 0.337 RESID 10 (A): -3.540 -0.161 ----- 0.529 -1.317 0.291 RESID 11 (P): ----- 0.051 ----- -0.173 -0.355 ----- RESID 12 (G): 3.912 ----- ----- 0.879 ----- 0.378 RESID 13 (A): -0.439 -0.499 ----- 0.229 -0.828 0.552 RESID 14 (R): -5.122 -0.470 ----- -0.718 -1.769 -0.294 RESID 15 (C): 1.403 -0.674 ----- 0.095 4.392 -0.832 RESID 16 (G): 1.024 ----- ----- -0.358 ----- -0.178 RESID 17 (V): 2.607 0.097 ----- 0.585 0.547 0.958 RESID 18 (C): -1.610 0.168 ----- -1.529 0.878 -0.488 RESID 19 (G): 4.364 ----- ----- 0.978 ----- -0.828 RESID 20 (D): 2.039 0.188 ----- -1.201 1.369 0.727 RESID 21 (G): 3.371 ----- ----- 0.146 ----- 0.049 RESID 22 (T): 0.459 -0.400 ----- 1.434 -1.528 1.088 RESID 23 (D): 5.821 0.009 ----- 0.679 -0.107 0.580 RESID 24 (V): -7.064 -0.753 ----- 0.489 -0.698 -0.270 RESID 25 (L): -5.056 -0.122 ----- -1.672 -0.296 -0.395 RESID 26 (R): -3.185 -0.236 ----- -0.661 -0.024 -0.198 RESID 27 (C): 4.331 -0.513 ----- 1.943 2.351 0.684 RESID 28 (T): 1.205 -0.248 ----- 1.194 1.065 -0.049 RESID 29 (H): 5.449 0.212 ----- 1.327 -1.243 1.294 RESID 30 (C): 4.265 0.037 ----- 2.390 2.345 0.946 RESID 31 (A): -4.247 -0.231 ----- 2.611 -1.456 -0.725 RESID 32 (A): -0.073 -0.339 ----- 1.349 -1.481 0.763 RESID 33 (A): -1.936 -0.195 ----- -0.550 -0.795 -0.145 RESID 34 (F): -1.628 0.247 ----- -0.764 -1.617 0.624 RESID 35 (H): -3.927 -0.027 ----- 1.585 0.276 -0.114 RESID 36 (W): 1.497 -0.128 ----- 0.513 -0.476 0.304 RESID 37 (R): -3.789 -0.007 ----- -1.244 -0.638 0.430 RESID 38 (C): 1.331 -0.290 ----- 2.067 2.941 -0.787 RESID 39 (H): 0.732 -0.213 ----- 0.629 3.021 -0.043 RESID 40 (F): -0.424 0.077 ----- -2.395 -1.277 0.111 RESID 41 (P): ----- 0.080 ----- 0.185 -0.032 ----- RESID 42 (A): -1.100 0.236 ----- -1.183 -0.039 0.048 RESID 43 (G): 4.284 ----- ----- 0.379 ----- 0.350 RESID 44 (T): -5.829 -0.106 ----- -0.940 0.857 -0.088 RESID 45 (S): -2.029 -0.387 ----- 0.183 -0.521 -0.059 RESID 46 (R): 0.122 0.536 ----- -0.870 1.039 -0.067 RESID 47 (P): ----- -0.074 ----- 0.429 -0.155 ----- RESID 48 (G): -0.321 ----- ----- 0.190 ----- -0.022 RESID 49 (T): -1.715 0.020 ----- -0.678 1.751 0.012 RESID 50 (G): 1.568 ----- ----- 1.737 ----- 1.269 RESID 51 (L): -1.045 -0.043 ----- 1.310 0.599 -0.228 RESID 52 (R): -0.782 1.024 ----- -0.898 1.980 0.206 RESID 53 (C): -1.426 -1.218 ----- -0.502 1.790 0.298 RESID 54 (R): 0.107 -0.230 ----- 0.072 -0.780 1.693 RESID 55 (S): 2.294 -0.032 ----- -0.429 -0.043 -0.164 RESID 56 (C): 3.278 -0.099 ----- 0.423 3.588 0.066 RESID 57 (S): 1.032 -0.133 ----- -0.609 0.583 -0.199 RESID 58 (G): -1.343 ----- ----- 0.936 ----- 0.440 RESID 59 (D): 1.249 -0.116 ----- 0.883 -2.273 0.022 RESID 60 (V): -5.294 -0.057 ----- -0.793 0.448 -0.356 RESID 61 (T): 0.216 -0.210 ----- 0.644 0.774 0.009 RESID 62 (P): ----- -0.093 ----- 0.007 -0.444 ----- RESID 63 (A): -0.311 0.116 ----- -0.715 -1.305 0.248 RESID 64 (P): ----- -0.068 ----- 0.118 1.784 ----- RESID 65 (V): -0.457 -0.182 ----- 0.313 -0.106 0.514 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 59 Average Difference: -0.091 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 72 Average Difference: 0.064 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 64 Average Difference: -0.152 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 55 Average Difference: -0.292 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 59 Average Difference: -0.171 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 127.552 -3.864 RESID 2 (A): HA 4.298 4.298 4.069 0.229 RESID 2 (A): CA 52.710 52.710 53.719 -1.009 RESID 2 (A): CB 19.235 19.235 18.786 0.449 RESID 2 (A): H 8.653 8.653 8.491 0.162 RESID 3 (M): N 119.289 119.289 119.086 0.203 RESID 3 (M): HA 4.426 4.426 4.587 -0.161 RESID 3 (M): CA 55.430 55.430 55.180 0.250 RESID 3 (M): CB 32.532 32.532 33.962 -1.430 RESID 3 (M): H 8.545 8.545 8.323 0.222 RESID 4 (E): N 122.149 122.149 125.257 -3.108 RESID 4 (E): HA 4.244 4.244 4.473 -0.229 RESID 4 (E): CA 57.031 57.031 56.204 0.827 RESID 4 (E): CB 30.006 30.006 29.016 0.990 RESID 4 (E): H 8.440 8.440 8.733 -0.293 RESID 5 (G): N 110.051 110.051 109.299 0.752 RESID 5 (G): CA 45.408 45.408 45.248 0.160 RESID 5 (G): H 8.500 8.500 7.936 0.564 RESID 6 (Q): N 119.509 119.509 118.669 0.840 RESID 6 (Q): HA 4.286 4.286 4.376 -0.090 RESID 6 (Q): CA 56.000 56.000 56.629 -0.629 RESID 6 (Q): CB 29.208 29.208 28.859 0.349 RESID 6 (Q): H 8.242 8.242 8.249 -0.007 RESID 7 (Q): N 121.049 121.049 119.585 1.464 RESID 7 (Q): HA 4.261 4.261 4.358 -0.097 RESID 7 (Q): CA 56.104 56.104 55.317 0.787 RESID 7 (Q): CB 29.204 29.204 27.756 1.448 RESID 7 (Q): H 8.534 8.534 8.152 0.382 RESID 8 (N): N 119.289 119.289 124.112 -4.823 RESID 8 (N): HA 4.645 4.645 4.875 -0.230 RESID 8 (N): CA 53.107 53.107 52.840 0.267 RESID 8 (N): CB 38.519 38.519 38.846 -0.327 RESID 8 (N): H 8.486 8.486 8.645 -0.159 RESID 9 (L): N 122.204 122.204 122.972 -0.768 RESID 9 (L): HA 4.291 4.291 4.543 -0.252 RESID 9 (L): CA 54.716 54.716 54.140 0.576 RESID 9 (L): CB 42.397 42.397 40.951 1.446 RESID 9 (L): H 8.145 8.145 8.418 -0.273 RESID 10 (A): N 126.188 126.188 131.366 -5.178 RESID 10 (A): HA 4.532 4.532 4.602 -0.070 RESID 10 (A): CA 50.337 50.337 50.518 -0.181 RESID 10 (A): CB 17.793 17.793 18.892 -1.099 RESID 10 (A): H 8.324 8.324 8.551 -0.227 RESID 11 (P): HA 4.364 4.364 4.372 -0.008 RESID 11 (P): CA 63.908 63.908 62.754 1.154 RESID 11 (P): CB 31.869 31.869 29.908 1.961 RESID 12 (G): N 108.951 108.951 110.586 -1.635 RESID 12 (G): CA 45.221 45.221 45.497 -0.276 RESID 12 (G): H 8.501 8.501 8.499 0.002 RESID 13 (A): N 123.134 123.134 121.059 2.075 RESID 13 (A): HA 4.234 4.234 4.618 -0.384 RESID 13 (A): CA 52.109 52.109 51.477 0.632 RESID 13 (A): CB 19.525 19.525 19.879 -0.354 RESID 13 (A): H 7.957 7.957 7.714 0.243 RESID 14 (R): N 116.759 116.759 121.097 -4.338 RESID 14 (R): HA 4.119 4.119 4.548 -0.429 RESID 14 (R): CA 53.810 53.810 55.350 -1.540 RESID 14 (R): CB 32.453 32.453 33.947 -1.494 RESID 14 (R): H 7.990 7.990 7.947 0.043 RESID 15 (C): N 123.688 123.688 126.675 -2.987 RESID 15 (C): HA 4.017 4.017 4.760 -0.743 RESID 15 (C): CA 59.110 59.110 58.751 0.359 RESID 15 (C): CB 31.057 31.057 27.257 3.800 RESID 15 (C): H 7.646 7.646 8.515 -0.869 RESID 16 (G): N 117.749 117.749 116.313 1.436 RESID 16 (G): CA 46.785 46.785 47.118 -0.333 RESID 16 (G): H 8.916 8.916 9.102 -0.186 RESID 17 (V): N 122.602 122.602 120.562 2.040 RESID 17 (V): HA 4.014 4.014 3.805 0.209 RESID 17 (V): CA 65.031 65.031 64.704 0.327 RESID 17 (V): CB 32.840 32.840 32.129 0.711 RESID 17 (V): H 8.856 8.856 8.185 0.671 RESID 18 (C): N 115.430 115.430 116.958 -1.528 RESID 18 (C): HA 4.926 4.926 4.685 0.241 RESID 18 (C): CA 58.179 58.179 59.673 -1.494 RESID 18 (C): CB 31.611 31.611 30.075 1.536 RESID 18 (C): H 7.758 7.758 7.885 -0.127 RESID 19 (G): N 113.040 113.040 108.655 4.385 RESID 19 (G): CA 46.357 46.357 45.096 1.260 RESID 19 (G): H 8.029 8.029 8.793 -0.764 RESID 20 (D): N 123.399 123.399 120.567 2.832 RESID 20 (D): HA 5.007 5.007 4.946 0.061 RESID 20 (D): CA 53.514 53.514 53.633 -0.119 RESID 20 (D): CB 44.542 44.542 44.179 0.363 RESID 20 (D): H 8.722 8.722 7.498 1.224 RESID 21 (G): N 111.371 111.371 108.351 3.020 RESID 21 (G): CA 45.107 45.107 44.923 0.184 RESID 21 (G): H 8.667 8.667 8.615 0.052 RESID 22 (T): N 118.220 118.220 117.131 1.089 RESID 22 (T): HA 3.979 3.979 4.312 -0.333 RESID 22 (T): CA 64.367 64.367 63.135 1.232 RESID 22 (T): CB 67.783 67.783 69.294 -1.512 RESID 22 (T): H 8.784 8.784 7.684 1.100 RESID 23 (D): N 127.251 127.251 123.100 4.151 RESID 23 (D): HA 4.301 4.301 4.253 0.048 RESID 23 (D): CA 55.427 55.427 55.304 0.123 RESID 23 (D): CB 39.039 39.039 40.178 -1.139 RESID 23 (D): H 9.376 9.376 8.819 0.557 RESID 24 (V): N 111.371 111.371 117.802 -6.431 RESID 24 (V): HA 3.560 3.560 4.318 -0.758 RESID 24 (V): CA 61.716 61.716 61.534 0.182 RESID 24 (V): CB 32.292 32.292 33.482 -1.190 RESID 24 (V): H 7.402 7.402 7.815 -0.413 RESID 25 (L): N 123.908 123.908 128.900 -4.992 RESID 25 (L): HA 4.339 4.339 4.497 -0.158 RESID 25 (L): CA 52.522 52.522 53.707 -1.185 RESID 25 (L): CB 42.442 42.442 42.889 -0.447 RESID 25 (L): H 8.328 8.328 8.744 -0.416 RESID 26 (R): N 116.626 116.626 119.567 -2.941 RESID 26 (R): HA 5.101 5.101 5.278 -0.177 RESID 26 (R): CA 52.655 52.655 53.317 -0.662 RESID 26 (R): CB 31.668 31.668 31.905 -0.237 RESID 26 (R): H 7.877 7.877 8.056 -0.179 RESID 27 (C): N 126.328 126.328 121.945 4.383 RESID 27 (C): HA 4.315 4.315 4.646 -0.331 RESID 27 (C): CA 60.398 60.398 59.277 1.121 RESID 27 (C): CB 30.667 30.667 27.521 3.146 RESID 27 (C): H 9.182 9.182 8.485 0.697 RESID 28 (T): N 122.470 122.470 121.442 1.028 RESID 28 (T): HA 4.166 4.166 4.447 -0.281 RESID 28 (T): CA 64.686 64.686 63.323 1.363 RESID 28 (T): CB 69.846 69.846 69.056 0.789 RESID 28 (T): H 8.956 8.956 8.928 0.028 RESID 29 (H): N 123.908 123.908 117.828 6.080 RESID 29 (H): HA 4.909 4.909 4.632 0.277 RESID 29 (H): CA 58.104 58.104 55.937 2.167 RESID 29 (H): CB 30.545 30.545 31.385 -0.840 RESID 29 (H): H 9.464 9.464 8.182 1.282 RESID 30 (C): N 119.946 119.946 115.291 4.655 RESID 30 (C): HA 4.811 4.811 4.777 0.034 RESID 30 (C): CA 59.090 59.090 56.830 2.260 RESID 30 (C): CB 32.898 32.898 30.661 2.237 RESID 30 (C): H 8.710 8.710 7.763 0.947 RESID 31 (A): N 120.477 120.477 124.736 -4.259 RESID 31 (A): HA 4.284 4.284 4.514 -0.230 RESID 31 (A): CA 54.490 54.490 51.867 2.623 RESID 31 (A): CB 17.418 17.418 18.871 -1.453 RESID 31 (A): H 7.626 7.626 8.355 -0.729 RESID 32 (A): N 125.524 125.524 125.433 0.091 RESID 32 (A): HA 4.246 4.246 4.594 -0.348 RESID 32 (A): CA 53.840 53.840 52.391 1.449 RESID 32 (A): CB 20.334 20.334 21.937 -1.603 RESID 32 (A): H 9.152 9.152 8.363 0.789 RESID 33 (A): N 123.257 123.257 125.031 -1.774 RESID 33 (A): HA 5.410 5.410 5.637 -0.227 RESID 33 (A): CA 49.806 49.806 50.483 -0.677 RESID 33 (A): CB 19.628 19.628 20.613 -0.985 RESID 33 (A): H 8.490 8.490 8.580 -0.090 RESID 34 (F): N 118.220 118.220 119.840 -1.620 RESID 34 (F): HA 5.074 5.074 4.844 0.230 RESID 34 (F): CA 55.762 55.762 56.566 -0.804 RESID 34 (F): CB 39.222 39.222 40.925 -1.703 RESID 34 (F): H 8.948 8.948 8.268 0.680 RESID 35 (H): N 116.759 116.759 120.515 -3.756 RESID 35 (H): HA 4.886 4.886 4.940 -0.054 RESID 35 (H): CA 56.138 56.138 54.558 1.580 RESID 35 (H): CB 32.023 32.023 31.699 0.324 RESID 35 (H): H 7.932 7.932 8.145 -0.213 RESID 36 (W): N 127.649 127.649 126.136 1.513 RESID 36 (W): HA 4.438 4.438 4.613 -0.175 RESID 36 (W): CA 62.373 62.373 62.049 0.324 RESID 36 (W): CB 29.324 29.324 29.797 -0.473 RESID 36 (W): H 9.421 9.421 9.174 0.247 RESID 37 (R): N 113.040 113.040 116.755 -3.715 RESID 37 (R): HA 4.404 4.404 4.323 0.081 RESID 37 (R): CA 57.473 57.473 58.788 -1.315 RESID 37 (R): CB 29.167 29.167 29.847 -0.680 RESID 37 (R): H 9.075 9.075 8.595 0.480 RESID 38 (C): N 116.493 116.493 115.029 1.464 RESID 38 (C): HA 4.218 4.218 4.468 -0.250 RESID 38 (C): CA 62.459 62.459 60.160 2.299 RESID 38 (C): CB 29.676 29.676 26.664 3.012 RESID 38 (C): H 7.169 7.169 7.964 -0.795 RESID 39 (H): N 118.220 118.220 116.325 1.895 RESID 39 (H): HA 4.223 4.223 4.376 -0.153 RESID 39 (H): CA 58.476 58.476 57.022 1.454 RESID 39 (H): CB 35.340 35.340 31.546 3.794 RESID 39 (H): H 7.562 7.562 7.580 -0.018 RESID 40 (F): N 117.157 117.157 118.351 -1.194 RESID 40 (F): HA 4.783 4.783 4.742 0.041 RESID 40 (F): CA 52.659 52.659 55.061 -2.402 RESID 40 (F): CB 38.807 38.807 39.268 -0.461 RESID 40 (F): H 8.282 8.282 8.396 -0.114 RESID 41 (P): HA 4.487 4.487 4.325 0.162 RESID 41 (P): CA 63.219 63.219 63.359 -0.140 RESID 41 (P): CB 32.215 32.215 32.123 0.092 RESID 42 (A): N 123.001 123.001 124.091 -1.090 RESID 42 (A): HA 4.358 4.358 4.174 0.184 RESID 42 (A): CA 53.013 53.013 53.949 -0.936 RESID 42 (A): CB 18.641 18.641 18.737 -0.096 RESID 42 (A): H 8.635 8.635 8.499 0.136 RESID 43 (G): N 108.291 108.291 105.435 2.856 RESID 43 (G): CA 45.466 45.466 44.775 0.691 RESID 43 (G): H 8.529 8.529 8.045 0.484 RESID 44 (T): N 113.961 113.961 118.301 -4.340 RESID 44 (T): HA 4.424 4.424 4.627 -0.203 RESID 44 (T): CA 62.074 62.074 61.790 0.284 RESID 44 (T): CB 70.259 70.259 70.241 0.018 RESID 44 (T): H 7.971 7.971 7.769 0.202 RESID 45 (S): N 120.467 120.467 122.015 -1.548 RESID 45 (S): HA 4.280 4.280 4.665 -0.385 RESID 45 (S): CA 58.274 58.274 57.778 0.496 RESID 45 (S): CB 63.906 63.906 63.960 -0.054 RESID 45 (S): H 8.644 8.644 8.639 0.005 RESID 46 (R): N 124.196 124.196 125.541 -1.345 RESID 46 (R): HA 3.920 3.920 3.393 0.527 RESID 46 (R): CA 53.152 53.152 53.127 0.025 RESID 46 (R): CB 29.902 29.902 28.732 1.170 RESID 46 (R): H 8.197 8.197 8.017 0.180 RESID 47 (P): HA 4.298 4.298 4.432 -0.134 RESID 47 (P): CA 62.818 62.818 62.142 0.676 RESID 47 (P): CB 32.186 32.186 32.713 -0.527 RESID 48 (G): N 108.071 108.071 108.488 -0.417 RESID 48 (G): CA 45.679 45.679 45.565 0.114 RESID 48 (G): H 8.492 8.492 8.508 -0.016 RESID 49 (T): N 111.151 111.151 113.912 -2.761 RESID 49 (T): HA 4.377 4.377 4.368 0.009 RESID 49 (T): CA 60.690 60.690 61.275 -0.585 RESID 49 (T): CB 70.332 70.332 67.489 2.843 RESID 49 (T): H 7.669 7.669 7.655 0.014 RESID 50 (G): N 110.491 110.491 112.427 -1.936 RESID 50 (G): CA 46.181 46.181 44.547 1.634 RESID 50 (G): H 8.459 8.459 8.231 0.228 RESID 51 (L): N 121.407 121.407 121.506 -0.099 RESID 51 (L): HA 4.282 4.282 4.384 -0.102 RESID 51 (L): CA 56.368 56.368 54.760 1.608 RESID 51 (L): CB 42.819 42.819 42.208 0.611 RESID 51 (L): H 8.248 8.248 8.264 -0.016 RESID 52 (R): N 124.997 124.997 125.588 -0.591 RESID 52 (R): HA 5.847 5.847 4.791 1.056 RESID 52 (R): CA 54.131 54.131 54.525 -0.394 RESID 52 (R): CB 34.985 34.985 33.102 1.883 RESID 52 (R): H 8.639 8.639 8.430 0.209 RESID 53 (C): N 120.743 120.743 122.173 -1.430 RESID 53 (C): HA 3.493 3.493 4.689 -1.196 RESID 53 (C): CA 57.204 57.204 58.069 -0.865 RESID 53 (C): CB 30.779 30.779 28.738 2.041 RESID 53 (C): H 8.933 8.933 8.711 0.222 RESID 54 (R): N 121.407 121.407 121.276 0.131 RESID 54 (R): HA 3.810 3.810 4.058 -0.248 RESID 54 (R): CA 59.387 59.387 59.228 0.159 RESID 54 (R): CB 28.883 28.883 29.729 -0.846 RESID 54 (R): H 10.380 10.380 8.722 1.658 RESID 55 (S): N 117.300 117.300 113.646 3.654 RESID 55 (S): HA 4.258 4.258 4.226 0.032 RESID 55 (S): CA 61.216 61.216 61.330 -0.114 RESID 55 (S): CB 62.830 62.830 63.024 -0.194 RESID 55 (S): H 8.228 8.228 8.070 0.158 RESID 56 (C): N 122.602 122.602 117.735 4.867 RESID 56 (C): HA 4.186 4.186 4.530 -0.344 RESID 56 (C): CA 61.242 61.242 60.483 0.759 RESID 56 (C): CB 29.916 29.916 27.171 2.745 RESID 56 (C): H 7.999 7.999 7.685 0.314 RESID 57 (S): N 115.430 115.430 112.855 2.575 RESID 57 (S): HA 4.266 4.266 4.448 -0.182 RESID 57 (S): CA 59.992 59.992 59.912 0.080 RESID 57 (S): CB 63.492 63.492 63.608 -0.115 RESID 57 (S): H 7.938 7.938 8.445 -0.507 RESID 58 (G): N 109.391 109.391 111.312 -1.921 RESID 58 (G): CA 45.426 45.426 44.494 0.932 RESID 58 (G): H 8.013 8.013 7.506 0.507 RESID 59 (D): N 120.345 120.345 122.712 -2.367 RESID 59 (D): HA 4.591 4.591 4.602 -0.011 RESID 59 (D): CA 54.292 54.292 53.755 0.537 RESID 59 (D): CB 41.083 41.083 41.499 -0.416 RESID 59 (D): H 8.130 8.130 8.024 0.106 RESID 60 (V): N 119.548 119.548 122.897 -3.349 RESID 60 (V): HA 4.158 4.158 4.344 -0.186 RESID 60 (V): CA 61.915 61.915 61.302 0.613 RESID 60 (V): CB 32.515 32.515 34.080 -1.565 RESID 60 (V): H 8.072 8.072 8.056 0.016 RESID 61 (T): N 121.407 121.407 122.839 -1.432 RESID 61 (T): HA 4.509 4.509 4.713 -0.204 RESID 61 (T): CA 59.848 59.848 60.917 -1.069 RESID 61 (T): CB 69.602 69.602 69.022 0.580 RESID 61 (T): H 8.335 8.335 8.127 0.208 RESID 62 (P): HA 4.362 4.362 4.516 -0.154 RESID 62 (P): CA 62.903 62.903 62.825 0.077 RESID 62 (P): CB 31.949 31.949 32.469 -0.520 RESID 63 (A): N 125.923 125.923 127.320 -1.397 RESID 63 (A): HA 4.538 4.538 4.486 0.052 RESID 63 (A): CA 50.268 50.268 50.422 -0.154 RESID 63 (A): CB 17.700 17.700 18.894 -1.194 RESID 63 (A): H 8.368 8.368 8.305 0.063 RESID 64 (P): HA 4.410 4.410 4.452 -0.042 RESID 64 (P): CA 62.897 62.897 63.503 -0.606 RESID 64 (P): CB 31.924 31.924 30.664 1.260 RESID 65 (V): N 120.526 120.526 122.776 -2.250 RESID 65 (V): HA 4.073 4.073 4.317 -0.244 RESID 65 (V): CA 62.326 62.326 60.543 1.783 RESID 65 (V): CB 32.080 32.080 35.803 -3.723 RESID 65 (V): H 8.270 8.270 8.041 0.229 N HA C CA CB H RESID 3 (M): 0.203 -0.161 ----- 0.250 -1.430 0.222 RESID 4 (E): -3.108 -0.229 ----- 0.827 0.990 -0.293 RESID 5 (G): 0.752 ----- ----- 0.160 ----- 0.564 RESID 6 (Q): 0.840 -0.090 ----- -0.629 0.349 -0.007 RESID 7 (Q): 1.464 -0.097 ----- 0.787 1.448 0.382 RESID 8 (N): -4.823 -0.230 ----- 0.267 -0.327 -0.159 RESID 9 (L): -0.768 -0.252 ----- 0.576 1.446 -0.273 RESID 10 (A): -5.178 -0.070 ----- -0.181 -1.099 -0.227 RESID 11 (P): ----- -0.008 ----- 1.154 1.961 ----- RESID 12 (G): -1.635 ----- ----- -0.276 ----- 0.002 RESID 13 (A): 2.075 -0.384 ----- 0.632 -0.354 0.243 RESID 14 (R): -4.338 -0.429 ----- -1.540 -1.494 0.043 RESID 15 (C): -2.987 -0.743 ----- 0.359 3.800 -0.869 RESID 16 (G): 1.436 ----- ----- -0.333 ----- -0.186 RESID 17 (V): 2.040 0.209 ----- 0.327 0.711 0.671 RESID 18 (C): -1.528 0.241 ----- -1.494 1.536 -0.127 RESID 19 (G): 4.385 ----- ----- 1.260 ----- -0.764 RESID 20 (D): 2.832 0.061 ----- -0.119 0.363 1.224 RESID 21 (G): 3.020 ----- ----- 0.184 ----- 0.052 RESID 22 (T): 1.089 -0.333 ----- 1.232 -1.512 1.100 RESID 23 (D): 4.151 0.048 ----- 0.123 -1.139 0.557 RESID 24 (V): -6.431 -0.758 ----- 0.182 -1.190 -0.413 RESID 25 (L): -4.992 -0.158 ----- -1.185 -0.447 -0.416 RESID 26 (R): -2.941 -0.177 ----- -0.662 -0.237 -0.179 RESID 27 (C): 4.383 -0.331 ----- 1.121 3.146 0.697 RESID 28 (T): 1.028 -0.281 ----- 1.363 0.789 0.028 RESID 29 (H): 6.080 0.277 ----- 2.167 -0.840 1.282 RESID 30 (C): 4.655 0.034 ----- 2.260 2.237 0.947 RESID 31 (A): -4.259 -0.230 ----- 2.623 -1.453 -0.729 RESID 32 (A): 0.091 -0.348 ----- 1.449 -1.603 0.789 RESID 33 (A): -1.774 -0.227 ----- -0.677 -0.985 -0.090 RESID 34 (F): -1.620 0.230 ----- -0.804 -1.703 0.680 RESID 35 (H): -3.756 -0.054 ----- 1.580 0.324 -0.213 RESID 36 (W): 1.513 -0.175 ----- 0.324 -0.473 0.247 RESID 37 (R): -3.715 0.081 ----- -1.315 -0.680 0.480 RESID 38 (C): 1.464 -0.250 ----- 2.299 3.012 -0.795 RESID 39 (H): 1.895 -0.153 ----- 1.454 3.794 -0.018 RESID 40 (F): -1.194 0.041 ----- -2.402 -0.461 -0.114 RESID 41 (P): ----- 0.162 ----- -0.140 0.092 ----- RESID 42 (A): -1.090 0.184 ----- -0.936 -0.096 0.136 RESID 43 (G): 2.856 ----- ----- 0.691 ----- 0.484 RESID 44 (T): -4.340 -0.203 ----- 0.284 0.018 0.202 RESID 45 (S): -1.548 -0.385 ----- 0.496 -0.054 0.005 RESID 46 (R): -1.345 0.527 ----- 0.025 1.170 0.180 RESID 47 (P): ----- -0.134 ----- 0.676 -0.527 ----- RESID 48 (G): -0.417 ----- ----- 0.114 ----- -0.016 RESID 49 (T): -2.761 0.009 ----- -0.585 2.843 0.014 RESID 50 (G): -1.936 ----- ----- 1.634 ----- 0.228 RESID 51 (L): -0.099 -0.102 ----- 1.608 0.611 -0.016 RESID 52 (R): -0.591 1.056 ----- -0.394 1.883 0.209 RESID 53 (C): -1.430 -1.196 ----- -0.865 2.041 0.222 RESID 54 (R): 0.131 -0.248 ----- 0.159 -0.846 1.658 RESID 55 (S): 3.654 0.032 ----- -0.114 -0.194 0.158 RESID 56 (C): 4.867 -0.344 ----- 0.759 2.745 0.314 RESID 57 (S): 2.575 -0.182 ----- 0.080 -0.115 -0.507 RESID 58 (G): -1.921 ----- ----- 0.932 ----- 0.507 RESID 59 (D): -2.367 -0.011 ----- 0.537 -0.416 0.106 RESID 60 (V): -3.349 -0.186 ----- 0.613 -1.565 0.016 RESID 61 (T): -1.432 -0.204 ----- -1.069 0.580 0.208 RESID 62 (P): ----- -0.154 ----- 0.077 -0.520 ----- RESID 63 (A): -1.397 0.052 ----- -0.154 -1.194 0.063 RESID 64 (P): ----- -0.042 ----- -0.606 1.260 ----- RESID 65 (V): -2.250 -0.244 ----- 1.783 -3.723 0.229 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 59 Average Difference: 0.470 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 72 Average Difference: 0.072 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 64 Average Difference: -0.280 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.556 ppm Count: 55 Average Difference: -0.235 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 59 Average Difference: -0.151 +/- 0.497 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.248 1.440 RESID 2 (A): HA 4.298 4.298 4.192 0.106 RESID 2 (A): CA 52.710 52.710 52.207 0.503 RESID 2 (A): CB 19.235 19.235 19.083 0.152 RESID 2 (A): H 8.653 8.653 8.153 0.500 RESID 3 (M): N 119.289 119.289 119.790 -0.501 RESID 3 (M): HA 4.426 4.426 4.234 0.192 RESID 3 (M): CA 55.430 55.430 56.829 -1.399 RESID 3 (M): CB 32.532 32.532 33.089 -0.557 RESID 3 (M): H 8.545 8.545 8.421 0.124 RESID 4 (E): N 122.149 122.149 116.246 5.903 RESID 4 (E): HA 4.244 4.244 3.864 0.380 RESID 4 (E): CA 57.031 57.031 57.812 -0.781 RESID 4 (E): CB 30.006 30.006 28.294 1.712 RESID 4 (E): H 8.440 8.440 8.166 0.274 RESID 5 (G): N 110.051 110.051 107.054 2.997 RESID 5 (G): CA 45.408 45.408 45.127 0.281 RESID 5 (G): H 8.500 8.500 8.035 0.465 RESID 6 (Q): N 119.509 119.509 121.816 -2.307 RESID 6 (Q): HA 4.286 4.286 4.090 0.196 RESID 6 (Q): CA 56.000 56.000 58.327 -2.327 RESID 6 (Q): CB 29.208 29.208 28.613 0.595 RESID 6 (Q): H 8.242 8.242 8.788 -0.546 RESID 7 (Q): N 121.049 121.049 115.286 5.763 RESID 7 (Q): HA 4.261 4.261 4.329 -0.068 RESID 7 (Q): CA 56.104 56.104 55.700 0.404 RESID 7 (Q): CB 29.204 29.204 28.399 0.805 RESID 7 (Q): H 8.534 8.534 8.301 0.233 RESID 8 (N): N 119.289 119.289 120.117 -0.828 RESID 8 (N): HA 4.645 4.645 4.686 -0.041 RESID 8 (N): CA 53.107 53.107 53.196 -0.089 RESID 8 (N): CB 38.519 38.519 38.509 0.010 RESID 8 (N): H 8.486 8.486 7.596 0.890 RESID 9 (L): N 122.204 122.204 127.293 -5.089 RESID 9 (L): HA 4.291 4.291 4.500 -0.209 RESID 9 (L): CA 54.716 54.716 54.183 0.533 RESID 9 (L): CB 42.397 42.397 42.983 -0.586 RESID 9 (L): H 8.145 8.145 7.726 0.419 RESID 10 (A): N 126.188 126.188 130.347 -4.159 RESID 10 (A): HA 4.532 4.532 4.541 -0.009 RESID 10 (A): CA 50.337 50.337 50.691 -0.354 RESID 10 (A): CB 17.793 17.793 18.319 -0.526 RESID 10 (A): H 8.324 8.324 8.397 -0.073 RESID 11 (P): HA 4.364 4.364 4.343 0.021 RESID 11 (P): CA 63.908 63.908 63.482 0.426 RESID 11 (P): CB 31.869 31.869 29.887 1.982 RESID 12 (G): N 108.951 108.951 108.538 0.413 RESID 12 (G): CA 45.221 45.221 45.392 -0.171 RESID 12 (G): H 8.501 8.501 8.069 0.432 RESID 13 (A): N 123.134 123.134 124.838 -1.704 RESID 13 (A): HA 4.234 4.234 4.296 -0.062 RESID 13 (A): CA 52.109 52.109 52.476 -0.367 RESID 13 (A): CB 19.525 19.525 18.081 1.444 RESID 13 (A): H 7.957 7.957 8.232 -0.275 RESID 14 (R): N 116.759 116.759 122.670 -5.911 RESID 14 (R): HA 4.119 4.119 4.526 -0.407 RESID 14 (R): CA 53.810 53.810 54.886 -1.076 RESID 14 (R): CB 32.453 32.453 34.251 -1.798 RESID 14 (R): H 7.990 7.990 7.889 0.101 RESID 15 (C): N 123.688 123.688 124.330 -0.642 RESID 15 (C): HA 4.017 4.017 4.653 -0.636 RESID 15 (C): CA 59.110 59.110 59.143 -0.033 RESID 15 (C): CB 31.057 31.057 26.511 4.546 RESID 15 (C): H 7.646 7.646 8.577 -0.931 RESID 16 (G): N 117.749 117.749 116.119 1.630 RESID 16 (G): CA 46.785 46.785 46.789 -0.004 RESID 16 (G): H 8.916 8.916 9.038 -0.122 RESID 17 (V): N 122.602 122.602 121.588 1.014 RESID 17 (V): HA 4.014 4.014 3.920 0.094 RESID 17 (V): CA 65.031 65.031 64.721 0.310 RESID 17 (V): CB 32.840 32.840 32.177 0.663 RESID 17 (V): H 8.856 8.856 8.000 0.856 RESID 18 (C): N 115.430 115.430 114.495 0.935 RESID 18 (C): HA 4.926 4.926 4.943 -0.017 RESID 18 (C): CA 58.179 58.179 58.215 -0.036 RESID 18 (C): CB 31.611 31.611 30.302 1.308 RESID 18 (C): H 7.758 7.758 8.033 -0.275 RESID 19 (G): N 113.040 113.040 111.374 1.666 RESID 19 (G): CA 46.357 46.357 45.304 1.053 RESID 19 (G): H 8.029 8.029 8.703 -0.674 RESID 20 (D): N 123.399 123.399 120.225 3.174 RESID 20 (D): HA 5.007 5.007 4.883 0.124 RESID 20 (D): CA 53.514 53.514 53.236 0.278 RESID 20 (D): CB 44.542 44.542 43.599 0.944 RESID 20 (D): H 8.722 8.722 7.667 1.055 RESID 21 (G): N 111.371 111.371 108.995 2.376 RESID 21 (G): CA 45.107 45.107 44.499 0.608 RESID 21 (G): H 8.667 8.667 8.591 0.076 RESID 22 (T): N 118.220 118.220 119.309 -1.089 RESID 22 (T): HA 3.979 3.979 4.352 -0.373 RESID 22 (T): CA 64.367 64.367 63.703 0.664 RESID 22 (T): CB 67.783 67.783 68.987 -1.204 RESID 22 (T): H 8.784 8.784 8.707 0.077 RESID 23 (D): N 127.251 127.251 123.916 3.335 RESID 23 (D): HA 4.301 4.301 4.271 0.030 RESID 23 (D): CA 55.427 55.427 55.209 0.218 RESID 23 (D): CB 39.039 39.039 39.785 -0.746 RESID 23 (D): H 9.376 9.376 8.904 0.472 RESID 24 (V): N 111.371 111.371 113.004 -1.633 RESID 24 (V): HA 3.560 3.560 4.345 -0.785 RESID 24 (V): CA 61.716 61.716 61.349 0.367 RESID 24 (V): CB 32.292 32.292 32.910 -0.618 RESID 24 (V): H 7.402 7.402 7.973 -0.571 RESID 25 (L): N 123.908 123.908 125.571 -1.663 RESID 25 (L): HA 4.339 4.339 4.480 -0.141 RESID 25 (L): CA 52.522 52.522 54.168 -1.646 RESID 25 (L): CB 42.442 42.442 42.839 -0.397 RESID 25 (L): H 8.328 8.328 8.705 -0.377 RESID 26 (R): N 116.626 116.626 120.248 -3.622 RESID 26 (R): HA 5.101 5.101 5.248 -0.147 RESID 26 (R): CA 52.655 52.655 54.422 -1.767 RESID 26 (R): CB 31.668 31.668 31.589 0.079 RESID 26 (R): H 7.877 7.877 8.083 -0.206 RESID 27 (C): N 126.328 126.328 124.582 1.746 RESID 27 (C): HA 4.315 4.315 4.750 -0.435 RESID 27 (C): CA 60.398 60.398 59.091 1.307 RESID 27 (C): CB 30.667 30.667 27.826 2.841 RESID 27 (C): H 9.182 9.182 8.451 0.731 RESID 28 (T): N 122.470 122.470 121.533 0.937 RESID 28 (T): HA 4.166 4.166 4.371 -0.205 RESID 28 (T): CA 64.686 64.686 63.477 1.208 RESID 28 (T): CB 69.846 69.846 69.145 0.701 RESID 28 (T): H 8.956 8.956 8.790 0.166 RESID 29 (H): N 123.908 123.908 119.208 4.700 RESID 29 (H): HA 4.909 4.909 4.628 0.281 RESID 29 (H): CA 58.104 58.104 57.164 0.940 RESID 29 (H): CB 30.545 30.545 31.421 -0.876 RESID 29 (H): H 9.464 9.464 8.239 1.225 RESID 30 (C): N 119.946 119.946 113.995 5.951 RESID 30 (C): HA 4.811 4.811 4.782 0.029 RESID 30 (C): CA 59.090 59.090 56.344 2.746 RESID 30 (C): CB 32.898 32.898 30.964 1.934 RESID 30 (C): H 8.710 8.710 7.780 0.930 RESID 31 (A): N 120.477 120.477 124.786 -4.309 RESID 31 (A): HA 4.284 4.284 4.488 -0.204 RESID 31 (A): CA 54.490 54.490 51.708 2.782 RESID 31 (A): CB 17.418 17.418 19.273 -1.855 RESID 31 (A): H 7.626 7.626 8.476 -0.850 RESID 32 (A): N 125.524 125.524 125.256 0.268 RESID 32 (A): HA 4.246 4.246 4.580 -0.334 RESID 32 (A): CA 53.840 53.840 52.529 1.311 RESID 32 (A): CB 20.334 20.334 21.523 -1.189 RESID 32 (A): H 9.152 9.152 8.243 0.909 RESID 33 (A): N 123.257 123.257 125.709 -2.452 RESID 33 (A): HA 5.410 5.410 5.568 -0.158 RESID 33 (A): CA 49.806 49.806 50.427 -0.621 RESID 33 (A): CB 19.628 19.628 20.242 -0.614 RESID 33 (A): H 8.490 8.490 8.563 -0.073 RESID 34 (F): N 118.220 118.220 120.550 -2.330 RESID 34 (F): HA 5.074 5.074 4.761 0.313 RESID 34 (F): CA 55.762 55.762 56.509 -0.747 RESID 34 (F): CB 39.222 39.222 40.789 -1.567 RESID 34 (F): H 8.948 8.948 8.634 0.314 RESID 35 (H): N 116.759 116.759 119.806 -3.047 RESID 35 (H): HA 4.886 4.886 4.910 -0.024 RESID 35 (H): CA 56.138 56.138 54.462 1.677 RESID 35 (H): CB 32.023 32.023 32.101 -0.078 RESID 35 (H): H 7.932 7.932 8.020 -0.088 RESID 36 (W): N 127.649 127.649 127.075 0.574 RESID 36 (W): HA 4.438 4.438 4.594 -0.156 RESID 36 (W): CA 62.373 62.373 61.944 0.429 RESID 36 (W): CB 29.324 29.324 30.015 -0.691 RESID 36 (W): H 9.421 9.421 9.064 0.357 RESID 37 (R): N 113.040 113.040 115.091 -2.051 RESID 37 (R): HA 4.404 4.404 4.477 -0.073 RESID 37 (R): CA 57.473 57.473 58.210 -0.737 RESID 37 (R): CB 29.167 29.167 29.676 -0.509 RESID 37 (R): H 9.075 9.075 8.442 0.633 RESID 38 (C): N 116.493 116.493 116.025 0.468 RESID 38 (C): HA 4.218 4.218 4.547 -0.329 RESID 38 (C): CA 62.459 62.459 60.248 2.211 RESID 38 (C): CB 29.676 29.676 26.891 2.785 RESID 38 (C): H 7.169 7.169 7.765 -0.596 RESID 39 (H): N 118.220 118.220 116.351 1.869 RESID 39 (H): HA 4.223 4.223 4.315 -0.092 RESID 39 (H): CA 58.476 58.476 57.326 1.150 RESID 39 (H): CB 35.340 35.340 31.013 4.327 RESID 39 (H): H 7.562 7.562 7.598 -0.036 RESID 40 (F): N 117.157 117.157 117.794 -0.637 RESID 40 (F): HA 4.783 4.783 4.774 0.009 RESID 40 (F): CA 52.659 52.659 55.108 -2.449 RESID 40 (F): CB 38.807 38.807 39.100 -0.293 RESID 40 (F): H 8.282 8.282 8.120 0.162 RESID 41 (P): HA 4.487 4.487 4.424 0.063 RESID 41 (P): CA 63.219 63.219 63.166 0.053 RESID 41 (P): CB 32.215 32.215 32.078 0.137 RESID 42 (A): N 123.001 123.001 124.901 -1.900 RESID 42 (A): HA 4.358 4.358 4.221 0.137 RESID 42 (A): CA 53.013 53.013 53.969 -0.956 RESID 42 (A): CB 18.641 18.641 18.593 0.048 RESID 42 (A): H 8.635 8.635 8.600 0.035 RESID 43 (G): N 108.291 108.291 105.160 3.131 RESID 43 (G): CA 45.466 45.466 44.812 0.654 RESID 43 (G): H 8.529 8.529 8.090 0.439 RESID 44 (T): N 113.961 113.961 118.111 -4.150 RESID 44 (T): HA 4.424 4.424 4.546 -0.122 RESID 44 (T): CA 62.074 62.074 62.094 -0.020 RESID 44 (T): CB 70.259 70.259 70.133 0.126 RESID 44 (T): H 7.971 7.971 7.765 0.206 RESID 45 (S): N 120.467 120.467 121.304 -0.837 RESID 45 (S): HA 4.280 4.280 4.531 -0.251 RESID 45 (S): CA 58.274 58.274 58.214 0.060 RESID 45 (S): CB 63.906 63.906 64.501 -0.595 RESID 45 (S): H 8.644 8.644 8.564 0.080 RESID 46 (R): N 124.196 124.196 122.862 1.334 RESID 46 (R): HA 3.920 3.920 3.981 -0.061 RESID 46 (R): CA 53.152 53.152 53.386 -0.234 RESID 46 (R): CB 29.902 29.902 29.483 0.419 RESID 46 (R): H 8.197 8.197 8.384 -0.187 RESID 47 (P): HA 4.298 4.298 4.410 -0.112 RESID 47 (P): CA 62.818 62.818 62.580 0.239 RESID 47 (P): CB 32.186 32.186 32.888 -0.702 RESID 48 (G): N 108.071 108.071 110.474 -2.403 RESID 48 (G): CA 45.679 45.679 45.522 0.157 RESID 48 (G): H 8.492 8.492 8.601 -0.109 RESID 49 (T): N 111.151 111.151 113.537 -2.386 RESID 49 (T): HA 4.377 4.377 4.409 -0.032 RESID 49 (T): CA 60.690 60.690 61.488 -0.798 RESID 49 (T): CB 70.332 70.332 68.151 2.180 RESID 49 (T): H 7.669 7.669 7.722 -0.053 RESID 50 (G): N 110.491 110.491 108.979 1.512 RESID 50 (G): CA 46.181 46.181 44.621 1.560 RESID 50 (G): H 8.459 8.459 7.252 1.207 RESID 51 (L): N 121.407 121.407 122.953 -1.546 RESID 51 (L): HA 4.282 4.282 4.221 0.061 RESID 51 (L): CA 56.368 56.368 55.515 0.853 RESID 51 (L): CB 42.819 42.819 42.080 0.739 RESID 51 (L): H 8.248 8.248 8.403 -0.155 RESID 52 (R): N 124.997 124.997 125.390 -0.393 RESID 52 (R): HA 5.847 5.847 4.726 1.121 RESID 52 (R): CA 54.131 54.131 54.908 -0.777 RESID 52 (R): CB 34.985 34.985 32.884 2.101 RESID 52 (R): H 8.639 8.639 8.240 0.399 RESID 53 (C): N 120.743 120.743 120.768 -0.025 RESID 53 (C): HA 3.493 3.493 4.562 -1.069 RESID 53 (C): CA 57.204 57.204 56.797 0.407 RESID 53 (C): CB 30.779 30.779 29.468 1.311 RESID 53 (C): H 8.933 8.933 8.403 0.530 RESID 54 (R): N 121.407 121.407 119.977 1.430 RESID 54 (R): HA 3.810 3.810 3.979 -0.169 RESID 54 (R): CA 59.387 59.387 59.175 0.212 RESID 54 (R): CB 28.883 28.883 29.738 -0.855 RESID 54 (R): H 10.380 10.380 8.522 1.858 RESID 55 (S): N 117.300 117.300 116.022 1.278 RESID 55 (S): HA 4.258 4.258 4.629 -0.371 RESID 55 (S): CA 61.216 61.216 61.252 -0.036 RESID 55 (S): CB 62.830 62.830 63.344 -0.514 RESID 55 (S): H 8.228 8.228 8.098 0.130 RESID 56 (C): N 122.602 122.602 118.731 3.871 RESID 56 (C): HA 4.186 4.186 4.357 -0.171 RESID 56 (C): CA 61.242 61.242 60.930 0.312 RESID 56 (C): CB 29.916 29.916 25.956 3.959 RESID 56 (C): H 7.999 7.999 7.913 0.086 RESID 57 (S): N 115.430 115.430 113.437 1.993 RESID 57 (S): HA 4.266 4.266 4.484 -0.218 RESID 57 (S): CA 59.992 59.992 58.347 1.645 RESID 57 (S): CB 63.492 63.492 63.111 0.381 RESID 57 (S): H 7.938 7.938 7.475 0.463 RESID 58 (G): N 109.391 109.391 108.798 0.593 RESID 58 (G): CA 45.426 45.426 44.567 0.859 RESID 58 (G): H 8.013 8.013 7.280 0.733 RESID 59 (D): N 120.345 120.345 120.527 -0.182 RESID 59 (D): HA 4.591 4.591 4.658 -0.067 RESID 59 (D): CA 54.292 54.292 53.402 0.890 RESID 59 (D): CB 41.083 41.083 42.411 -1.328 RESID 59 (D): H 8.130 8.130 8.396 -0.266 RESID 60 (V): N 119.548 119.548 127.690 -8.142 RESID 60 (V): HA 4.158 4.158 4.155 0.003 RESID 60 (V): CA 61.915 61.915 62.205 -0.290 RESID 60 (V): CB 32.515 32.515 31.251 1.264 RESID 60 (V): H 8.072 8.072 8.443 -0.371 RESID 61 (T): N 121.407 121.407 122.791 -1.384 RESID 61 (T): HA 4.509 4.509 4.513 -0.004 RESID 61 (T): CA 59.848 59.848 60.749 -0.902 RESID 61 (T): CB 69.602 69.602 69.164 0.438 RESID 61 (T): H 8.335 8.335 7.849 0.486 RESID 62 (P): HA 4.362 4.362 4.432 -0.070 RESID 62 (P): CA 62.903 62.903 62.943 -0.040 RESID 62 (P): CB 31.949 31.949 32.400 -0.451 RESID 63 (A): N 125.923 125.923 128.315 -2.392 RESID 63 (A): HA 4.538 4.538 4.439 0.099 RESID 63 (A): CA 50.268 50.268 50.486 -0.218 RESID 63 (A): CB 17.700 17.700 18.858 -1.158 RESID 63 (A): H 8.368 8.368 8.432 -0.064 RESID 64 (P): HA 4.410 4.410 4.630 -0.220 RESID 64 (P): CA 62.897 62.897 62.841 0.056 RESID 64 (P): CB 31.924 31.924 30.665 1.259 RESID 65 (V): N 120.526 120.526 122.283 -1.757 RESID 65 (V): HA 4.073 4.073 4.149 -0.076 RESID 65 (V): CA 62.326 62.326 62.131 0.195 RESID 65 (V): CB 32.080 32.080 31.655 0.425 RESID 65 (V): H 8.270 8.270 8.032 0.238 N HA C CA CB H RESID 3 (M): -0.501 0.192 ----- -1.399 -0.557 0.124 RESID 4 (E): 5.903 0.380 ----- -0.781 1.712 0.274 RESID 5 (G): 2.997 ----- ----- 0.281 ----- 0.465 RESID 6 (Q): -2.307 0.196 ----- -2.327 0.595 -0.546 RESID 7 (Q): 5.763 -0.068 ----- 0.404 0.805 0.233 RESID 8 (N): -0.828 -0.041 ----- -0.089 0.010 0.890 RESID 9 (L): -5.089 -0.209 ----- 0.533 -0.586 0.419 RESID 10 (A): -4.159 -0.009 ----- -0.354 -0.526 -0.073 RESID 11 (P): ----- 0.021 ----- 0.426 1.982 ----- RESID 12 (G): 0.413 ----- ----- -0.171 ----- 0.432 RESID 13 (A): -1.704 -0.062 ----- -0.367 1.444 -0.275 RESID 14 (R): -5.911 -0.407 ----- -1.076 -1.798 0.101 RESID 15 (C): -0.642 -0.636 ----- -0.033 4.546 -0.931 RESID 16 (G): 1.630 ----- ----- -0.004 ----- -0.122 RESID 17 (V): 1.014 0.094 ----- 0.310 0.663 0.856 RESID 18 (C): 0.935 -0.017 ----- -0.036 1.308 -0.275 RESID 19 (G): 1.666 ----- ----- 1.053 ----- -0.674 RESID 20 (D): 3.174 0.124 ----- 0.278 0.944 1.055 RESID 21 (G): 2.376 ----- ----- 0.608 ----- 0.076 RESID 22 (T): -1.089 -0.373 ----- 0.664 -1.204 0.077 RESID 23 (D): 3.335 0.030 ----- 0.218 -0.746 0.472 RESID 24 (V): -1.633 -0.785 ----- 0.367 -0.618 -0.571 RESID 25 (L): -1.663 -0.141 ----- -1.646 -0.397 -0.377 RESID 26 (R): -3.622 -0.147 ----- -1.767 0.079 -0.206 RESID 27 (C): 1.746 -0.435 ----- 1.307 2.841 0.731 RESID 28 (T): 0.937 -0.205 ----- 1.208 0.701 0.166 RESID 29 (H): 4.700 0.281 ----- 0.940 -0.876 1.225 RESID 30 (C): 5.951 0.029 ----- 2.746 1.934 0.930 RESID 31 (A): -4.309 -0.204 ----- 2.782 -1.855 -0.850 RESID 32 (A): 0.268 -0.334 ----- 1.311 -1.189 0.909 RESID 33 (A): -2.452 -0.158 ----- -0.621 -0.614 -0.073 RESID 34 (F): -2.330 0.313 ----- -0.747 -1.567 0.314 RESID 35 (H): -3.047 -0.024 ----- 1.677 -0.078 -0.088 RESID 36 (W): 0.574 -0.156 ----- 0.429 -0.691 0.357 RESID 37 (R): -2.051 -0.073 ----- -0.737 -0.509 0.633 RESID 38 (C): 0.468 -0.329 ----- 2.211 2.785 -0.596 RESID 39 (H): 1.869 -0.092 ----- 1.150 4.327 -0.036 RESID 40 (F): -0.637 0.009 ----- -2.449 -0.293 0.162 RESID 41 (P): ----- 0.063 ----- 0.053 0.137 ----- RESID 42 (A): -1.900 0.137 ----- -0.956 0.048 0.035 RESID 43 (G): 3.131 ----- ----- 0.654 ----- 0.439 RESID 44 (T): -4.150 -0.122 ----- -0.020 0.126 0.206 RESID 45 (S): -0.837 -0.251 ----- 0.060 -0.595 0.080 RESID 46 (R): 1.334 -0.061 ----- -0.234 0.419 -0.187 RESID 47 (P): ----- -0.112 ----- 0.239 -0.702 ----- RESID 48 (G): -2.403 ----- ----- 0.157 ----- -0.109 RESID 49 (T): -2.386 -0.032 ----- -0.798 2.180 -0.053 RESID 50 (G): 1.512 ----- ----- 1.560 ----- 1.207 RESID 51 (L): -1.546 0.061 ----- 0.853 0.739 -0.155 RESID 52 (R): -0.393 1.121 ----- -0.777 2.101 0.399 RESID 53 (C): -0.025 -1.069 ----- 0.407 1.311 0.530 RESID 54 (R): 1.430 -0.169 ----- 0.212 -0.855 1.858 RESID 55 (S): 1.278 -0.371 ----- -0.036 -0.514 0.130 RESID 56 (C): 3.871 -0.171 ----- 0.312 3.959 0.086 RESID 57 (S): 1.993 -0.218 ----- 1.645 0.381 0.463 RESID 58 (G): 0.593 ----- ----- 0.859 ----- 0.733 RESID 59 (D): -0.182 -0.067 ----- 0.890 -1.328 -0.266 RESID 60 (V): -8.142 0.003 ----- -0.290 1.264 -0.371 RESID 61 (T): -1.384 -0.004 ----- -0.902 0.438 0.486 RESID 62 (P): ----- -0.070 ----- -0.040 -0.451 ----- RESID 63 (A): -2.392 0.099 ----- -0.218 -1.158 -0.064 RESID 64 (P): ----- -0.220 ----- 0.056 1.259 ----- RESID 65 (V): -1.757 -0.076 ----- 0.195 0.425 0.238 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 59 Average Difference: 0.155 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 72 Average Difference: 0.039 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 64 Average Difference: -0.167 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 55 Average Difference: -0.398 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 59 Average Difference: -0.193 +/- 0.532 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.728 0.960 RESID 2 (A): HA 4.298 4.298 4.669 -0.371 RESID 2 (A): CA 52.710 52.710 51.347 1.363 RESID 2 (A): CB 19.235 19.235 19.676 -0.441 RESID 2 (A): H 8.653 8.653 8.189 0.464 RESID 3 (M): N 119.289 119.289 120.658 -1.369 RESID 3 (M): HA 4.426 4.426 4.660 -0.234 RESID 3 (M): CA 55.430 55.430 54.559 0.872 RESID 3 (M): CB 32.532 32.532 31.759 0.773 RESID 3 (M): H 8.545 8.545 8.161 0.384 RESID 4 (E): N 122.149 122.149 123.786 -1.637 RESID 4 (E): HA 4.244 4.244 4.359 -0.115 RESID 4 (E): CA 57.031 57.031 56.629 0.402 RESID 4 (E): CB 30.006 30.006 30.405 -0.399 RESID 4 (E): H 8.440 8.440 8.563 -0.123 RESID 5 (G): N 110.051 110.051 111.583 -1.532 RESID 5 (G): CA 45.408 45.408 44.487 0.921 RESID 5 (G): H 8.500 8.500 8.116 0.384 RESID 6 (Q): N 119.509 119.509 120.366 -0.857 RESID 6 (Q): HA 4.286 4.286 4.318 -0.032 RESID 6 (Q): CA 56.000 56.000 55.423 0.577 RESID 6 (Q): CB 29.208 29.208 28.485 0.723 RESID 6 (Q): H 8.242 8.242 8.521 -0.279 RESID 7 (Q): N 121.049 121.049 119.921 1.128 RESID 7 (Q): HA 4.261 4.261 4.418 -0.157 RESID 7 (Q): CA 56.104 56.104 55.035 1.069 RESID 7 (Q): CB 29.204 29.204 28.204 1.000 RESID 7 (Q): H 8.534 8.534 7.628 0.906 RESID 8 (N): N 119.289 119.289 121.619 -2.330 RESID 8 (N): HA 4.645 4.645 4.658 -0.013 RESID 8 (N): CA 53.107 53.107 53.762 -0.655 RESID 8 (N): CB 38.519 38.519 38.671 -0.152 RESID 8 (N): H 8.486 8.486 8.653 -0.167 RESID 9 (L): N 122.204 122.204 122.076 0.128 RESID 9 (L): HA 4.291 4.291 4.483 -0.192 RESID 9 (L): CA 54.716 54.716 54.082 0.634 RESID 9 (L): CB 42.397 42.397 39.272 3.125 RESID 9 (L): H 8.145 8.145 7.830 0.315 RESID 10 (A): N 126.188 126.188 124.830 1.358 RESID 10 (A): HA 4.532 4.532 4.692 -0.160 RESID 10 (A): CA 50.337 50.337 49.809 0.529 RESID 10 (A): CB 17.793 17.793 19.901 -2.108 RESID 10 (A): H 8.324 8.324 7.724 0.600 RESID 11 (P): HA 4.364 4.364 4.458 -0.094 RESID 11 (P): CA 63.908 63.908 63.110 0.798 RESID 11 (P): CB 31.869 31.869 32.443 -0.574 RESID 12 (G): N 108.951 108.951 107.099 1.852 RESID 12 (G): CA 45.221 45.221 44.737 0.484 RESID 12 (G): H 8.501 8.501 8.292 0.209 RESID 13 (A): N 123.134 123.134 125.541 -2.407 RESID 13 (A): HA 4.234 4.234 4.573 -0.339 RESID 13 (A): CA 52.109 52.109 52.065 0.044 RESID 13 (A): CB 19.525 19.525 19.483 0.042 RESID 13 (A): H 7.957 7.957 8.306 -0.349 RESID 14 (R): N 116.759 116.759 120.768 -4.009 RESID 14 (R): HA 4.119 4.119 4.575 -0.456 RESID 14 (R): CA 53.810 53.810 55.740 -1.930 RESID 14 (R): CB 32.453 32.453 34.228 -1.775 RESID 14 (R): H 7.990 7.990 7.957 0.033 RESID 15 (C): N 123.688 123.688 126.320 -2.632 RESID 15 (C): HA 4.017 4.017 4.989 -0.972 RESID 15 (C): CA 59.110 59.110 57.584 1.526 RESID 15 (C): CB 31.057 31.057 27.070 3.987 RESID 15 (C): H 7.646 7.646 8.438 -0.792 RESID 16 (G): N 117.749 117.749 115.787 1.962 RESID 16 (G): CA 46.785 46.785 46.385 0.400 RESID 16 (G): H 8.916 8.916 9.104 -0.188 RESID 17 (V): N 122.602 122.602 121.105 1.497 RESID 17 (V): HA 4.014 4.014 3.846 0.168 RESID 17 (V): CA 65.031 65.031 64.457 0.574 RESID 17 (V): CB 32.840 32.840 32.114 0.726 RESID 17 (V): H 8.856 8.856 8.062 0.794 RESID 18 (C): N 115.430 115.430 114.023 1.407 RESID 18 (C): HA 4.926 4.926 4.965 -0.039 RESID 18 (C): CA 58.179 58.179 58.429 -0.250 RESID 18 (C): CB 31.611 31.611 31.488 0.123 RESID 18 (C): H 7.758 7.758 7.998 -0.240 RESID 19 (G): N 113.040 113.040 110.636 2.404 RESID 19 (G): CA 46.357 46.357 45.113 1.244 RESID 19 (G): H 8.029 8.029 8.674 -0.645 RESID 20 (D): N 123.399 123.399 122.574 0.825 RESID 20 (D): HA 5.007 5.007 4.900 0.107 RESID 20 (D): CA 53.514 53.514 54.758 -1.244 RESID 20 (D): CB 44.542 44.542 42.560 1.982 RESID 20 (D): H 8.722 8.722 7.792 0.930 RESID 21 (G): N 111.371 111.371 108.512 2.859 RESID 21 (G): CA 45.107 45.107 44.851 0.256 RESID 21 (G): H 8.667 8.667 8.586 0.081 RESID 22 (T): N 118.220 118.220 116.478 1.742 RESID 22 (T): HA 3.979 3.979 4.317 -0.338 RESID 22 (T): CA 64.367 64.367 62.721 1.646 RESID 22 (T): CB 67.783 67.783 69.540 -1.757 RESID 22 (T): H 8.784 8.784 7.578 1.206 RESID 23 (D): N 127.251 127.251 123.841 3.410 RESID 23 (D): HA 4.301 4.301 4.306 -0.005 RESID 23 (D): CA 55.427 55.427 54.905 0.522 RESID 23 (D): CB 39.039 39.039 40.398 -1.359 RESID 23 (D): H 9.376 9.376 8.941 0.435 RESID 24 (V): N 111.371 111.371 112.339 -0.968 RESID 24 (V): HA 3.560 3.560 4.359 -0.799 RESID 24 (V): CA 61.716 61.716 60.941 0.775 RESID 24 (V): CB 32.292 32.292 32.457 -0.165 RESID 24 (V): H 7.402 7.402 7.677 -0.275 RESID 25 (L): N 123.908 123.908 124.823 -0.915 RESID 25 (L): HA 4.339 4.339 4.452 -0.113 RESID 25 (L): CA 52.522 52.522 53.502 -0.980 RESID 25 (L): CB 42.442 42.442 43.470 -1.028 RESID 25 (L): H 8.328 8.328 8.621 -0.293 RESID 26 (R): N 116.626 116.626 119.041 -2.415 RESID 26 (R): HA 5.101 5.101 5.442 -0.341 RESID 26 (R): CA 52.655 52.655 53.421 -0.766 RESID 26 (R): CB 31.668 31.668 31.710 -0.042 RESID 26 (R): H 7.877 7.877 8.008 -0.131 RESID 27 (C): N 126.328 126.328 121.071 5.257 RESID 27 (C): HA 4.315 4.315 4.918 -0.603 RESID 27 (C): CA 60.398 60.398 58.233 2.165 RESID 27 (C): CB 30.667 30.667 28.949 1.718 RESID 27 (C): H 9.182 9.182 8.476 0.706 RESID 28 (T): N 122.470 122.470 120.161 2.309 RESID 28 (T): HA 4.166 4.166 4.424 -0.258 RESID 28 (T): CA 64.686 64.686 64.009 0.677 RESID 28 (T): CB 69.846 69.846 69.373 0.474 RESID 28 (T): H 8.956 8.956 9.050 -0.094 RESID 29 (H): N 123.908 123.908 119.302 4.606 RESID 29 (H): HA 4.909 4.909 4.627 0.282 RESID 29 (H): CA 58.104 58.104 56.600 1.504 RESID 29 (H): CB 30.545 30.545 31.064 -0.519 RESID 29 (H): H 9.464 9.464 8.364 1.100 RESID 30 (C): N 119.946 119.946 114.981 4.965 RESID 30 (C): HA 4.811 4.811 4.888 -0.077 RESID 30 (C): CA 59.090 59.090 56.089 3.001 RESID 30 (C): CB 32.898 32.898 31.266 1.632 RESID 30 (C): H 8.710 8.710 7.847 0.863 RESID 31 (A): N 120.477 120.477 124.320 -3.843 RESID 31 (A): HA 4.284 4.284 4.604 -0.320 RESID 31 (A): CA 54.490 54.490 51.758 2.732 RESID 31 (A): CB 17.418 17.418 19.248 -1.830 RESID 31 (A): H 7.626 7.626 8.508 -0.882 RESID 32 (A): N 125.524 125.524 125.012 0.512 RESID 32 (A): HA 4.246 4.246 4.506 -0.260 RESID 32 (A): CA 53.840 53.840 52.496 1.344 RESID 32 (A): CB 20.334 20.334 21.947 -1.613 RESID 32 (A): H 9.152 9.152 8.360 0.792 RESID 33 (A): N 123.257 123.257 124.888 -1.631 RESID 33 (A): HA 5.410 5.410 5.620 -0.210 RESID 33 (A): CA 49.806 49.806 50.287 -0.481 RESID 33 (A): CB 19.628 19.628 20.281 -0.653 RESID 33 (A): H 8.490 8.490 8.684 -0.194 RESID 34 (F): N 118.220 118.220 120.387 -2.167 RESID 34 (F): HA 5.074 5.074 4.789 0.285 RESID 34 (F): CA 55.762 55.762 56.269 -0.506 RESID 34 (F): CB 39.222 39.222 40.890 -1.668 RESID 34 (F): H 8.948 8.948 8.687 0.261 RESID 35 (H): N 116.759 116.759 120.832 -4.073 RESID 35 (H): HA 4.886 4.886 4.904 -0.018 RESID 35 (H): CA 56.138 56.138 54.778 1.360 RESID 35 (H): CB 32.023 32.023 31.700 0.323 RESID 35 (H): H 7.932 7.932 8.115 -0.183 RESID 36 (W): N 127.649 127.649 126.942 0.707 RESID 36 (W): HA 4.438 4.438 4.622 -0.184 RESID 36 (W): CA 62.373 62.373 62.220 0.153 RESID 36 (W): CB 29.324 29.324 29.888 -0.564 RESID 36 (W): H 9.421 9.421 9.083 0.338 RESID 37 (R): N 113.040 113.040 114.558 -1.518 RESID 37 (R): HA 4.404 4.404 4.307 0.097 RESID 37 (R): CA 57.473 57.473 58.419 -0.945 RESID 37 (R): CB 29.167 29.167 29.752 -0.585 RESID 37 (R): H 9.075 9.075 8.478 0.597 RESID 38 (C): N 116.493 116.493 115.527 0.966 RESID 38 (C): HA 4.218 4.218 4.605 -0.387 RESID 38 (C): CA 62.459 62.459 59.929 2.530 RESID 38 (C): CB 29.676 29.676 27.505 2.171 RESID 38 (C): H 7.169 7.169 7.884 -0.715 RESID 39 (H): N 118.220 118.220 115.075 3.145 RESID 39 (H): HA 4.223 4.223 4.437 -0.214 RESID 39 (H): CA 58.476 58.476 57.025 1.451 RESID 39 (H): CB 35.340 35.340 31.484 3.856 RESID 39 (H): H 7.562 7.562 7.863 -0.301 RESID 40 (F): N 117.157 117.157 117.987 -0.830 RESID 40 (F): HA 4.783 4.783 4.739 0.044 RESID 40 (F): CA 52.659 52.659 54.768 -2.109 RESID 40 (F): CB 38.807 38.807 40.394 -1.587 RESID 40 (F): H 8.282 8.282 8.068 0.214 RESID 41 (P): HA 4.487 4.487 4.391 0.096 RESID 41 (P): CA 63.219 63.219 63.117 0.102 RESID 41 (P): CB 32.215 32.215 32.147 0.068 RESID 42 (A): N 123.001 123.001 125.730 -2.729 RESID 42 (A): HA 4.358 4.358 4.118 0.240 RESID 42 (A): CA 53.013 53.013 54.285 -1.272 RESID 42 (A): CB 18.641 18.641 18.684 -0.043 RESID 42 (A): H 8.635 8.635 8.576 0.059 RESID 43 (G): N 108.291 108.291 104.535 3.756 RESID 43 (G): CA 45.466 45.466 44.967 0.499 RESID 43 (G): H 8.529 8.529 8.179 0.350 RESID 44 (T): N 113.961 113.961 118.779 -4.818 RESID 44 (T): HA 4.424 4.424 4.387 0.037 RESID 44 (T): CA 62.074 62.074 63.588 -1.514 RESID 44 (T): CB 70.259 70.259 69.447 0.812 RESID 44 (T): H 7.971 7.971 7.794 0.177 RESID 45 (S): N 120.467 120.467 120.728 -0.261 RESID 45 (S): HA 4.280 4.280 4.533 -0.253 RESID 45 (S): CA 58.274 58.274 57.313 0.961 RESID 45 (S): CB 63.906 63.906 64.087 -0.181 RESID 45 (S): H 8.644 8.644 8.607 0.037 RESID 46 (R): N 124.196 124.196 126.977 -2.781 RESID 46 (R): HA 3.920 3.920 3.363 0.557 RESID 46 (R): CA 53.152 53.152 53.373 -0.221 RESID 46 (R): CB 29.902 29.902 30.002 -0.100 RESID 46 (R): H 8.197 8.197 8.218 -0.021 RESID 47 (P): HA 4.298 4.298 4.472 -0.174 RESID 47 (P): CA 62.818 62.818 62.267 0.552 RESID 47 (P): CB 32.186 32.186 32.437 -0.251 RESID 48 (G): N 108.071 108.071 109.542 -1.471 RESID 48 (G): CA 45.679 45.679 45.643 0.036 RESID 48 (G): H 8.492 8.492 8.408 0.084 RESID 49 (T): N 111.151 111.151 110.290 0.861 RESID 49 (T): HA 4.377 4.377 4.379 -0.002 RESID 49 (T): CA 60.690 60.690 61.057 -0.367 RESID 49 (T): CB 70.332 70.332 70.209 0.123 RESID 49 (T): H 7.669 7.669 7.325 0.344 RESID 50 (G): N 110.491 110.491 111.418 -0.927 RESID 50 (G): CA 46.181 46.181 44.783 1.398 RESID 50 (G): H 8.459 8.459 8.461 -0.002 RESID 51 (L): N 121.407 121.407 120.392 1.015 RESID 51 (L): HA 4.282 4.282 4.206 0.076 RESID 51 (L): CA 56.368 56.368 55.225 1.143 RESID 51 (L): CB 42.819 42.819 42.180 0.639 RESID 51 (L): H 8.248 8.248 7.920 0.328 RESID 52 (R): N 124.997 124.997 125.805 -0.808 RESID 52 (R): HA 5.847 5.847 4.695 1.152 RESID 52 (R): CA 54.131 54.131 54.944 -0.813 RESID 52 (R): CB 34.985 34.985 33.114 1.871 RESID 52 (R): H 8.639 8.639 8.486 0.153 RESID 53 (C): N 120.743 120.743 120.951 -0.208 RESID 53 (C): HA 3.493 3.493 4.802 -1.309 RESID 53 (C): CA 57.204 57.204 56.526 0.678 RESID 53 (C): CB 30.779 30.779 30.963 -0.184 RESID 53 (C): H 8.933 8.933 8.370 0.563 RESID 54 (R): N 121.407 121.407 121.865 -0.458 RESID 54 (R): HA 3.810 3.810 3.916 -0.106 RESID 54 (R): CA 59.387 59.387 59.220 0.167 RESID 54 (R): CB 28.883 28.883 29.307 -0.424 RESID 54 (R): H 10.380 10.380 8.497 1.883 RESID 55 (S): N 117.300 117.300 115.356 1.944 RESID 55 (S): HA 4.258 4.258 4.283 -0.025 RESID 55 (S): CA 61.216 61.216 61.143 0.073 RESID 55 (S): CB 62.830 62.830 63.125 -0.295 RESID 55 (S): H 8.228 8.228 7.934 0.294 RESID 56 (C): N 122.602 122.602 119.691 2.911 RESID 56 (C): HA 4.186 4.186 4.480 -0.294 RESID 56 (C): CA 61.242 61.242 60.836 0.406 RESID 56 (C): CB 29.916 29.916 26.715 3.201 RESID 56 (C): H 7.999 7.999 7.707 0.292 RESID 57 (S): N 115.430 115.430 113.623 1.807 RESID 57 (S): HA 4.266 4.266 4.507 -0.241 RESID 57 (S): CA 59.992 59.992 59.191 0.801 RESID 57 (S): CB 63.492 63.492 63.175 0.317 RESID 57 (S): H 7.938 7.938 7.729 0.209 RESID 58 (G): N 109.391 109.391 110.228 -0.837 RESID 58 (G): CA 45.426 45.426 44.862 0.564 RESID 58 (G): H 8.013 8.013 7.617 0.396 RESID 59 (D): N 120.345 120.345 123.854 -3.509 RESID 59 (D): HA 4.591 4.591 4.882 -0.291 RESID 59 (D): CA 54.292 54.292 53.386 0.906 RESID 59 (D): CB 41.083 41.083 41.215 -0.132 RESID 59 (D): H 8.130 8.130 8.446 -0.316 RESID 60 (V): N 119.548 119.548 125.206 -5.658 RESID 60 (V): HA 4.158 4.158 4.160 -0.002 RESID 60 (V): CA 61.915 61.915 61.219 0.696 RESID 60 (V): CB 32.515 32.515 30.461 2.054 RESID 60 (V): H 8.072 8.072 8.230 -0.158 RESID 61 (T): N 121.407 121.407 121.601 -0.194 RESID 61 (T): HA 4.509 4.509 4.715 -0.206 RESID 61 (T): CA 59.848 59.848 58.864 0.984 RESID 61 (T): CB 69.602 69.602 69.046 0.556 RESID 61 (T): H 8.335 8.335 7.655 0.680 RESID 62 (P): HA 4.362 4.362 4.350 0.012 RESID 62 (P): CA 62.903 62.903 62.749 0.154 RESID 62 (P): CB 31.949 31.949 32.187 -0.238 RESID 63 (A): N 125.923 125.923 127.464 -1.541 RESID 63 (A): HA 4.538 4.538 4.315 0.223 RESID 63 (A): CA 50.268 50.268 51.019 -0.751 RESID 63 (A): CB 17.700 17.700 19.034 -1.334 RESID 63 (A): H 8.368 8.368 8.298 0.070 RESID 64 (P): HA 4.410 4.410 4.446 -0.036 RESID 64 (P): CA 62.897 62.897 62.895 0.002 RESID 64 (P): CB 31.924 31.924 30.317 1.607 RESID 65 (V): N 120.526 120.526 119.184 1.342 RESID 65 (V): HA 4.073 4.073 4.506 -0.433 RESID 65 (V): CA 62.326 62.326 61.095 1.231 RESID 65 (V): CB 32.080 32.080 33.761 -1.681 RESID 65 (V): H 8.270 8.270 7.830 0.440 N HA C CA CB H RESID 3 (M): -1.369 -0.234 ----- 0.872 0.773 0.384 RESID 4 (E): -1.637 -0.115 ----- 0.402 -0.399 -0.123 RESID 5 (G): -1.532 ----- ----- 0.921 ----- 0.384 RESID 6 (Q): -0.857 -0.032 ----- 0.577 0.723 -0.279 RESID 7 (Q): 1.128 -0.157 ----- 1.069 1.000 0.906 RESID 8 (N): -2.330 -0.013 ----- -0.655 -0.152 -0.167 RESID 9 (L): 0.128 -0.192 ----- 0.634 3.125 0.315 RESID 10 (A): 1.358 -0.160 ----- 0.529 -2.108 0.600 RESID 11 (P): ----- -0.094 ----- 0.798 -0.574 ----- RESID 12 (G): 1.852 ----- ----- 0.484 ----- 0.209 RESID 13 (A): -2.407 -0.339 ----- 0.044 0.042 -0.349 RESID 14 (R): -4.009 -0.456 ----- -1.930 -1.775 0.033 RESID 15 (C): -2.632 -0.972 ----- 1.526 3.987 -0.792 RESID 16 (G): 1.962 ----- ----- 0.400 ----- -0.188 RESID 17 (V): 1.497 0.168 ----- 0.574 0.726 0.794 RESID 18 (C): 1.407 -0.039 ----- -0.250 0.123 -0.240 RESID 19 (G): 2.404 ----- ----- 1.244 ----- -0.645 RESID 20 (D): 0.825 0.107 ----- -1.244 1.982 0.930 RESID 21 (G): 2.859 ----- ----- 0.256 ----- 0.081 RESID 22 (T): 1.742 -0.338 ----- 1.646 -1.757 1.206 RESID 23 (D): 3.410 -0.005 ----- 0.522 -1.359 0.435 RESID 24 (V): -0.968 -0.799 ----- 0.775 -0.165 -0.275 RESID 25 (L): -0.915 -0.113 ----- -0.980 -1.028 -0.293 RESID 26 (R): -2.415 -0.341 ----- -0.766 -0.042 -0.131 RESID 27 (C): 5.257 -0.603 ----- 2.165 1.718 0.706 RESID 28 (T): 2.309 -0.258 ----- 0.677 0.474 -0.094 RESID 29 (H): 4.606 0.282 ----- 1.504 -0.519 1.100 RESID 30 (C): 4.965 -0.077 ----- 3.001 1.632 0.863 RESID 31 (A): -3.843 -0.320 ----- 2.732 -1.830 -0.882 RESID 32 (A): 0.512 -0.260 ----- 1.344 -1.613 0.792 RESID 33 (A): -1.631 -0.210 ----- -0.481 -0.653 -0.194 RESID 34 (F): -2.167 0.285 ----- -0.506 -1.668 0.261 RESID 35 (H): -4.073 -0.018 ----- 1.360 0.323 -0.183 RESID 36 (W): 0.707 -0.184 ----- 0.153 -0.564 0.338 RESID 37 (R): -1.518 0.097 ----- -0.945 -0.585 0.597 RESID 38 (C): 0.966 -0.387 ----- 2.530 2.171 -0.715 RESID 39 (H): 3.145 -0.214 ----- 1.451 3.856 -0.301 RESID 40 (F): -0.830 0.044 ----- -2.109 -1.587 0.214 RESID 41 (P): ----- 0.096 ----- 0.102 0.068 ----- RESID 42 (A): -2.729 0.240 ----- -1.272 -0.043 0.059 RESID 43 (G): 3.756 ----- ----- 0.499 ----- 0.350 RESID 44 (T): -4.818 0.037 ----- -1.514 0.812 0.177 RESID 45 (S): -0.261 -0.253 ----- 0.961 -0.181 0.037 RESID 46 (R): -2.781 0.557 ----- -0.221 -0.100 -0.021 RESID 47 (P): ----- -0.174 ----- 0.552 -0.251 ----- RESID 48 (G): -1.471 ----- ----- 0.036 ----- 0.084 RESID 49 (T): 0.861 -0.002 ----- -0.367 0.123 0.344 RESID 50 (G): -0.927 ----- ----- 1.398 ----- -0.002 RESID 51 (L): 1.015 0.076 ----- 1.143 0.639 0.328 RESID 52 (R): -0.808 1.152 ----- -0.813 1.871 0.153 RESID 53 (C): -0.208 -1.309 ----- 0.678 -0.184 0.563 RESID 54 (R): -0.458 -0.106 ----- 0.167 -0.424 1.883 RESID 55 (S): 1.944 -0.025 ----- 0.073 -0.295 0.294 RESID 56 (C): 2.911 -0.294 ----- 0.406 3.201 0.292 RESID 57 (S): 1.807 -0.241 ----- 0.801 0.317 0.209 RESID 58 (G): -0.837 ----- ----- 0.564 ----- 0.396 RESID 59 (D): -3.509 -0.291 ----- 0.906 -0.132 -0.316 RESID 60 (V): -5.658 -0.002 ----- 0.696 2.054 -0.158 RESID 61 (T): -0.194 -0.206 ----- 0.984 0.556 0.680 RESID 62 (P): ----- 0.012 ----- 0.154 -0.238 ----- RESID 63 (A): -1.541 0.223 ----- -0.751 -1.334 0.070 RESID 64 (P): ----- -0.036 ----- 0.002 1.607 ----- RESID 65 (V): 1.342 -0.433 ----- 1.231 -1.681 0.440 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 59 Average Difference: 0.063 +/- 2.454 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 72 Average Difference: 0.068 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 64 Average Difference: -0.439 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 55 Average Difference: -0.186 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 59 Average Difference: -0.197 +/- 0.505 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 126.932 -3.244 RESID 2 (A): HA 4.298 4.298 4.264 0.034 RESID 2 (A): CA 52.710 52.710 54.049 -1.339 RESID 2 (A): CB 19.235 19.235 19.193 0.042 RESID 2 (A): H 8.653 8.653 8.615 0.038 RESID 3 (M): N 119.289 119.289 116.974 2.315 RESID 3 (M): HA 4.426 4.426 4.326 0.100 RESID 3 (M): CA 55.430 55.430 56.676 -1.246 RESID 3 (M): CB 32.532 32.532 31.823 0.709 RESID 3 (M): H 8.545 8.545 8.135 0.410 RESID 4 (E): N 122.149 122.149 117.690 4.459 RESID 4 (E): HA 4.244 4.244 4.318 -0.074 RESID 4 (E): CA 57.031 57.031 56.166 0.865 RESID 4 (E): CB 30.006 30.006 30.154 -0.148 RESID 4 (E): H 8.440 8.440 8.177 0.263 RESID 5 (G): N 110.051 110.051 108.371 1.680 RESID 5 (G): CA 45.408 45.408 44.512 0.896 RESID 5 (G): H 8.500 8.500 7.343 1.157 RESID 6 (Q): N 119.509 119.509 119.730 -0.221 RESID 6 (Q): HA 4.286 4.286 4.212 0.074 RESID 6 (Q): CA 56.000 56.000 56.894 -0.894 RESID 6 (Q): CB 29.208 29.208 29.613 -0.405 RESID 6 (Q): H 8.242 8.242 8.495 -0.253 RESID 7 (Q): N 121.049 121.049 117.546 3.503 RESID 7 (Q): HA 4.261 4.261 4.482 -0.222 RESID 7 (Q): CA 56.104 56.104 55.733 0.370 RESID 7 (Q): CB 29.204 29.204 29.377 -0.173 RESID 7 (Q): H 8.534 8.534 7.970 0.564 RESID 8 (N): N 119.289 119.289 121.725 -2.436 RESID 8 (N): HA 4.645 4.645 4.772 -0.127 RESID 8 (N): CA 53.107 53.107 53.840 -0.733 RESID 8 (N): CB 38.519 38.519 39.304 -0.785 RESID 8 (N): H 8.486 8.486 8.346 0.140 RESID 9 (L): N 122.204 122.204 122.157 0.047 RESID 9 (L): HA 4.291 4.291 4.594 -0.303 RESID 9 (L): CA 54.716 54.716 53.846 0.870 RESID 9 (L): CB 42.397 42.397 42.441 -0.043 RESID 9 (L): H 8.145 8.145 7.743 0.402 RESID 10 (A): N 126.188 126.188 130.266 -4.078 RESID 10 (A): HA 4.532 4.532 4.451 0.081 RESID 10 (A): CA 50.337 50.337 50.516 -0.179 RESID 10 (A): CB 17.793 17.793 18.585 -0.793 RESID 10 (A): H 8.324 8.324 8.441 -0.117 RESID 11 (P): HA 4.364 4.364 4.338 0.026 RESID 11 (P): CA 63.908 63.908 63.093 0.815 RESID 11 (P): CB 31.869 31.869 29.913 1.956 RESID 12 (G): N 108.951 108.951 109.780 -0.829 RESID 12 (G): CA 45.221 45.221 45.283 -0.062 RESID 12 (G): H 8.501 8.501 8.451 0.050 RESID 13 (A): N 123.134 123.134 124.640 -1.506 RESID 13 (A): HA 4.234 4.234 4.409 -0.175 RESID 13 (A): CA 52.109 52.109 51.586 0.523 RESID 13 (A): CB 19.525 19.525 17.852 1.673 RESID 13 (A): H 7.957 7.957 8.123 -0.166 RESID 14 (R): N 116.759 116.759 121.280 -4.521 RESID 14 (R): HA 4.119 4.119 4.413 -0.294 RESID 14 (R): CA 53.810 53.810 55.912 -2.102 RESID 14 (R): CB 32.453 32.453 34.103 -1.651 RESID 14 (R): H 7.990 7.990 7.688 0.302 RESID 15 (C): N 123.688 123.688 126.133 -2.445 RESID 15 (C): HA 4.017 4.017 5.102 -1.085 RESID 15 (C): CA 59.110 59.110 57.704 1.406 RESID 15 (C): CB 31.057 31.057 27.041 4.016 RESID 15 (C): H 7.646 7.646 8.475 -0.829 RESID 16 (G): N 117.749 117.749 116.099 1.650 RESID 16 (G): CA 46.785 46.785 46.616 0.169 RESID 16 (G): H 8.916 8.916 9.072 -0.156 RESID 17 (V): N 122.602 122.602 119.590 3.012 RESID 17 (V): HA 4.014 4.014 3.922 0.091 RESID 17 (V): CA 65.031 65.031 64.315 0.716 RESID 17 (V): CB 32.840 32.840 32.157 0.683 RESID 17 (V): H 8.856 8.856 7.952 0.904 RESID 18 (C): N 115.430 115.430 112.511 2.919 RESID 18 (C): HA 4.926 4.926 4.834 0.092 RESID 18 (C): CA 58.179 58.179 58.786 -0.607 RESID 18 (C): CB 31.611 31.611 30.877 0.734 RESID 18 (C): H 7.758 7.758 7.864 -0.106 RESID 19 (G): N 113.040 113.040 110.884 2.156 RESID 19 (G): CA 46.357 46.357 44.884 1.473 RESID 19 (G): H 8.029 8.029 8.719 -0.690 RESID 20 (D): N 123.399 123.399 121.746 1.653 RESID 20 (D): HA 5.007 5.007 4.877 0.130 RESID 20 (D): CA 53.514 53.514 54.256 -0.742 RESID 20 (D): CB 44.542 44.542 42.977 1.565 RESID 20 (D): H 8.722 8.722 7.752 0.970 RESID 21 (G): N 111.371 111.371 108.097 3.274 RESID 21 (G): CA 45.107 45.107 44.935 0.172 RESID 21 (G): H 8.667 8.667 8.638 0.029 RESID 22 (T): N 118.220 118.220 116.673 1.547 RESID 22 (T): HA 3.979 3.979 4.143 -0.164 RESID 22 (T): CA 64.367 64.367 64.110 0.257 RESID 22 (T): CB 67.783 67.783 68.898 -1.115 RESID 22 (T): H 8.784 8.784 7.605 1.179 RESID 23 (D): N 127.251 127.251 125.146 2.105 RESID 23 (D): HA 4.301 4.301 4.249 0.052 RESID 23 (D): CA 55.427 55.427 55.078 0.349 RESID 23 (D): CB 39.039 39.039 40.375 -1.336 RESID 23 (D): H 9.376 9.376 8.841 0.535 RESID 24 (V): N 111.371 111.371 117.255 -5.884 RESID 24 (V): HA 3.560 3.560 4.375 -0.815 RESID 24 (V): CA 61.716 61.716 61.277 0.439 RESID 24 (V): CB 32.292 32.292 33.257 -0.965 RESID 24 (V): H 7.402 7.402 7.662 -0.260 RESID 25 (L): N 123.908 123.908 128.347 -4.439 RESID 25 (L): HA 4.339 4.339 4.564 -0.225 RESID 25 (L): CA 52.522 52.522 53.634 -1.112 RESID 25 (L): CB 42.442 42.442 44.059 -1.617 RESID 25 (L): H 8.328 8.328 8.544 -0.216 RESID 26 (R): N 116.626 116.626 119.537 -2.911 RESID 26 (R): HA 5.101 5.101 5.471 -0.370 RESID 26 (R): CA 52.655 52.655 54.421 -1.766 RESID 26 (R): CB 31.668 31.668 32.439 -0.771 RESID 26 (R): H 7.877 7.877 8.283 -0.406 RESID 27 (C): N 126.328 126.328 126.426 -0.098 RESID 27 (C): HA 4.315 4.315 4.864 -0.549 RESID 27 (C): CA 60.398 60.398 58.698 1.700 RESID 27 (C): CB 30.667 30.667 28.830 1.837 RESID 27 (C): H 9.182 9.182 8.546 0.636 RESID 28 (T): N 122.470 122.470 120.818 1.652 RESID 28 (T): HA 4.166 4.166 4.293 -0.127 RESID 28 (T): CA 64.686 64.686 63.772 0.914 RESID 28 (T): CB 69.846 69.846 69.047 0.799 RESID 28 (T): H 8.956 8.956 8.828 0.128 RESID 29 (H): N 123.908 123.908 118.548 5.360 RESID 29 (H): HA 4.909 4.909 4.651 0.258 RESID 29 (H): CA 58.104 58.104 56.349 1.755 RESID 29 (H): CB 30.545 30.545 31.502 -0.957 RESID 29 (H): H 9.464 9.464 7.793 1.671 RESID 30 (C): N 119.946 119.946 117.053 2.893 RESID 30 (C): HA 4.811 4.811 4.707 0.104 RESID 30 (C): CA 59.090 59.090 57.538 1.552 RESID 30 (C): CB 32.898 32.898 30.922 1.976 RESID 30 (C): H 8.710 8.710 7.812 0.898 RESID 31 (A): N 120.477 120.477 124.581 -4.104 RESID 31 (A): HA 4.284 4.284 4.463 -0.179 RESID 31 (A): CA 54.490 54.490 51.771 2.719 RESID 31 (A): CB 17.418 17.418 18.942 -1.524 RESID 31 (A): H 7.626 7.626 8.433 -0.807 RESID 32 (A): N 125.524 125.524 126.000 -0.476 RESID 32 (A): HA 4.246 4.246 4.473 -0.227 RESID 32 (A): CA 53.840 53.840 52.666 1.174 RESID 32 (A): CB 20.334 20.334 21.731 -1.397 RESID 32 (A): H 9.152 9.152 8.244 0.908 RESID 33 (A): N 123.257 123.257 128.570 -5.313 RESID 33 (A): HA 5.410 5.410 5.755 -0.345 RESID 33 (A): CA 49.806 49.806 49.959 -0.153 RESID 33 (A): CB 19.628 19.628 20.073 -0.445 RESID 33 (A): H 8.490 8.490 8.833 -0.343 RESID 34 (F): N 118.220 118.220 120.568 -2.348 RESID 34 (F): HA 5.074 5.074 4.892 0.182 RESID 34 (F): CA 55.762 55.762 56.081 -0.320 RESID 34 (F): CB 39.222 39.222 41.251 -2.029 RESID 34 (F): H 8.948 8.948 8.646 0.302 RESID 35 (H): N 116.759 116.759 120.453 -3.694 RESID 35 (H): HA 4.886 4.886 4.887 -0.001 RESID 35 (H): CA 56.138 56.138 54.626 1.512 RESID 35 (H): CB 32.023 32.023 31.953 0.070 RESID 35 (H): H 7.932 7.932 8.124 -0.192 RESID 36 (W): N 127.649 127.649 127.154 0.495 RESID 36 (W): HA 4.438 4.438 4.635 -0.197 RESID 36 (W): CA 62.373 62.373 61.981 0.392 RESID 36 (W): CB 29.324 29.324 29.967 -0.643 RESID 36 (W): H 9.421 9.421 9.131 0.290 RESID 37 (R): N 113.040 113.040 117.678 -4.638 RESID 37 (R): HA 4.404 4.404 4.150 0.254 RESID 37 (R): CA 57.473 57.473 59.267 -1.794 RESID 37 (R): CB 29.167 29.167 29.633 -0.466 RESID 37 (R): H 9.075 9.075 8.533 0.542 RESID 38 (C): N 116.493 116.493 114.552 1.941 RESID 38 (C): HA 4.218 4.218 4.450 -0.232 RESID 38 (C): CA 62.459 62.459 60.740 1.719 RESID 38 (C): CB 29.676 29.676 25.779 3.897 RESID 38 (C): H 7.169 7.169 8.403 -1.234 RESID 39 (H): N 118.220 118.220 117.936 0.284 RESID 39 (H): HA 4.223 4.223 4.280 -0.057 RESID 39 (H): CA 58.476 58.476 58.161 0.315 RESID 39 (H): CB 35.340 35.340 31.411 3.929 RESID 39 (H): H 7.562 7.562 7.619 -0.057 RESID 40 (F): N 117.157 117.157 117.079 0.078 RESID 40 (F): HA 4.783 4.783 4.832 -0.049 RESID 40 (F): CA 52.659 52.659 55.616 -2.957 RESID 40 (F): CB 38.807 38.807 38.982 -0.175 RESID 40 (F): H 8.282 8.282 8.155 0.127 RESID 41 (P): HA 4.487 4.487 4.556 -0.069 RESID 41 (P): CA 63.219 63.219 63.485 -0.266 RESID 41 (P): CB 32.215 32.215 31.759 0.456 RESID 42 (A): N 123.001 123.001 119.965 3.036 RESID 42 (A): HA 4.358 4.358 4.321 0.037 RESID 42 (A): CA 53.013 53.013 52.386 0.627 RESID 42 (A): CB 18.641 18.641 18.869 -0.228 RESID 42 (A): H 8.635 8.635 8.003 0.632 RESID 43 (G): N 108.291 108.291 106.684 1.607 RESID 43 (G): CA 45.466 45.466 44.798 0.668 RESID 43 (G): H 8.529 8.529 7.845 0.684 RESID 44 (T): N 113.961 113.961 118.074 -4.113 RESID 44 (T): HA 4.424 4.424 4.309 0.115 RESID 44 (T): CA 62.074 62.074 63.732 -1.658 RESID 44 (T): CB 70.259 70.259 69.365 0.894 RESID 44 (T): H 7.971 7.971 7.907 0.064 RESID 45 (S): N 120.467 120.467 121.692 -1.225 RESID 45 (S): HA 4.280 4.280 4.786 -0.506 RESID 45 (S): CA 58.274 58.274 58.271 0.003 RESID 45 (S): CB 63.906 63.906 64.037 -0.131 RESID 45 (S): H 8.644 8.644 8.586 0.058 RESID 46 (R): N 124.196 124.196 125.660 -1.464 RESID 46 (R): HA 3.920 3.920 3.201 0.719 RESID 46 (R): CA 53.152 53.152 53.530 -0.378 RESID 46 (R): CB 29.902 29.902 28.315 1.587 RESID 46 (R): H 8.197 8.197 8.196 0.001 RESID 47 (P): HA 4.298 4.298 4.339 -0.041 RESID 47 (P): CA 62.818 62.818 62.322 0.496 RESID 47 (P): CB 32.186 32.186 32.429 -0.243 RESID 48 (G): N 108.071 108.071 107.616 0.455 RESID 48 (G): CA 45.679 45.679 45.484 0.195 RESID 48 (G): H 8.492 8.492 8.521 -0.029 RESID 49 (T): N 111.151 111.151 115.506 -4.355 RESID 49 (T): HA 4.377 4.377 4.319 0.058 RESID 49 (T): CA 60.690 60.690 60.863 -0.173 RESID 49 (T): CB 70.332 70.332 66.673 3.659 RESID 49 (T): H 7.669 7.669 7.761 -0.092 RESID 50 (G): N 110.491 110.491 109.355 1.136 RESID 50 (G): CA 46.181 46.181 44.541 1.639 RESID 50 (G): H 8.459 8.459 7.520 0.939 RESID 51 (L): N 121.407 121.407 123.560 -2.153 RESID 51 (L): HA 4.282 4.282 4.163 0.119 RESID 51 (L): CA 56.368 56.368 55.250 1.118 RESID 51 (L): CB 42.819 42.819 42.448 0.371 RESID 51 (L): H 8.248 8.248 8.376 -0.128 RESID 52 (R): N 124.997 124.997 125.314 -0.317 RESID 52 (R): HA 5.847 5.847 4.656 1.191 RESID 52 (R): CA 54.131 54.131 54.700 -0.569 RESID 52 (R): CB 34.985 34.985 32.898 2.087 RESID 52 (R): H 8.639 8.639 8.119 0.520 RESID 53 (C): N 120.743 120.743 122.082 -1.339 RESID 53 (C): HA 3.493 3.493 4.600 -1.107 RESID 53 (C): CA 57.204 57.204 56.939 0.265 RESID 53 (C): CB 30.779 30.779 29.148 1.631 RESID 53 (C): H 8.933 8.933 8.587 0.346 RESID 54 (R): N 121.407 121.407 120.608 0.799 RESID 54 (R): HA 3.810 3.810 4.128 -0.318 RESID 54 (R): CA 59.387 59.387 60.263 -0.876 RESID 54 (R): CB 28.883 28.883 30.224 -1.341 RESID 54 (R): H 10.380 10.380 8.653 1.727 RESID 55 (S): N 117.300 117.300 113.854 3.446 RESID 55 (S): HA 4.258 4.258 4.291 -0.033 RESID 55 (S): CA 61.216 61.216 61.447 -0.231 RESID 55 (S): CB 62.830 62.830 62.913 -0.082 RESID 55 (S): H 8.228 8.228 8.298 -0.070 RESID 56 (C): N 122.602 122.602 119.791 2.811 RESID 56 (C): HA 4.186 4.186 4.460 -0.274 RESID 56 (C): CA 61.242 61.242 61.307 -0.065 RESID 56 (C): CB 29.916 29.916 26.604 3.312 RESID 56 (C): H 7.999 7.999 7.757 0.242 RESID 57 (S): N 115.430 115.430 113.505 1.925 RESID 57 (S): HA 4.266 4.266 4.448 -0.182 RESID 57 (S): CA 59.992 59.992 60.225 -0.233 RESID 57 (S): CB 63.492 63.492 63.770 -0.278 RESID 57 (S): H 7.938 7.938 8.320 -0.382 RESID 58 (G): N 109.391 109.391 110.766 -1.375 RESID 58 (G): CA 45.426 45.426 45.608 -0.182 RESID 58 (G): H 8.013 8.013 7.866 0.147 RESID 59 (D): N 120.345 120.345 122.568 -2.223 RESID 59 (D): HA 4.591 4.591 4.795 -0.204 RESID 59 (D): CA 54.292 54.292 53.516 0.776 RESID 59 (D): CB 41.083 41.083 41.699 -0.616 RESID 59 (D): H 8.130 8.130 8.455 -0.325 RESID 60 (V): N 119.548 119.548 126.706 -7.158 RESID 60 (V): HA 4.158 4.158 4.367 -0.209 RESID 60 (V): CA 61.915 61.915 61.204 0.711 RESID 60 (V): CB 32.515 32.515 30.715 1.800 RESID 60 (V): H 8.072 8.072 8.499 -0.427 RESID 61 (T): N 121.407 121.407 122.217 -0.810 RESID 61 (T): HA 4.509 4.509 4.599 -0.090 RESID 61 (T): CA 59.848 59.848 61.107 -1.259 RESID 61 (T): CB 69.602 69.602 69.290 0.312 RESID 61 (T): H 8.335 8.335 7.898 0.437 RESID 62 (P): HA 4.362 4.362 4.449 -0.087 RESID 62 (P): CA 62.903 62.903 63.070 -0.167 RESID 62 (P): CB 31.949 31.949 32.451 -0.502 RESID 63 (A): N 125.923 125.923 127.171 -1.248 RESID 63 (A): HA 4.538 4.538 4.512 0.026 RESID 63 (A): CA 50.268 50.268 50.370 -0.102 RESID 63 (A): CB 17.700 17.700 19.076 -1.376 RESID 63 (A): H 8.368 8.368 8.291 0.077 RESID 64 (P): HA 4.410 4.410 4.459 -0.049 RESID 64 (P): CA 62.897 62.897 63.129 -0.232 RESID 64 (P): CB 31.924 31.924 30.143 1.781 RESID 65 (V): N 120.526 120.526 120.291 0.235 RESID 65 (V): HA 4.073 4.073 4.217 -0.144 RESID 65 (V): CA 62.326 62.326 61.323 1.003 RESID 65 (V): CB 32.080 32.080 35.005 -2.925 RESID 65 (V): H 8.270 8.270 7.673 0.597 N HA C CA CB H RESID 3 (M): 2.315 0.100 ----- -1.246 0.709 0.410 RESID 4 (E): 4.459 -0.074 ----- 0.865 -0.148 0.263 RESID 5 (G): 1.680 ----- ----- 0.896 ----- 1.157 RESID 6 (Q): -0.221 0.074 ----- -0.894 -0.405 -0.253 RESID 7 (Q): 3.503 -0.222 ----- 0.370 -0.173 0.564 RESID 8 (N): -2.436 -0.127 ----- -0.733 -0.785 0.140 RESID 9 (L): 0.047 -0.303 ----- 0.870 -0.043 0.402 RESID 10 (A): -4.078 0.081 ----- -0.179 -0.793 -0.117 RESID 11 (P): ----- 0.026 ----- 0.815 1.956 ----- RESID 12 (G): -0.829 ----- ----- -0.062 ----- 0.050 RESID 13 (A): -1.506 -0.175 ----- 0.523 1.673 -0.166 RESID 14 (R): -4.521 -0.294 ----- -2.102 -1.651 0.302 RESID 15 (C): -2.445 -1.085 ----- 1.406 4.016 -0.829 RESID 16 (G): 1.650 ----- ----- 0.169 ----- -0.156 RESID 17 (V): 3.012 0.091 ----- 0.716 0.683 0.904 RESID 18 (C): 2.919 0.092 ----- -0.607 0.734 -0.106 RESID 19 (G): 2.156 ----- ----- 1.473 ----- -0.690 RESID 20 (D): 1.653 0.130 ----- -0.742 1.565 0.970 RESID 21 (G): 3.274 ----- ----- 0.172 ----- 0.029 RESID 22 (T): 1.547 -0.164 ----- 0.257 -1.115 1.179 RESID 23 (D): 2.105 0.052 ----- 0.349 -1.336 0.535 RESID 24 (V): -5.884 -0.815 ----- 0.439 -0.965 -0.260 RESID 25 (L): -4.439 -0.225 ----- -1.112 -1.617 -0.216 RESID 26 (R): -2.911 -0.370 ----- -1.766 -0.771 -0.406 RESID 27 (C): -0.098 -0.549 ----- 1.700 1.837 0.636 RESID 28 (T): 1.652 -0.127 ----- 0.914 0.799 0.128 RESID 29 (H): 5.360 0.258 ----- 1.755 -0.957 1.671 RESID 30 (C): 2.893 0.104 ----- 1.552 1.976 0.898 RESID 31 (A): -4.104 -0.179 ----- 2.719 -1.524 -0.807 RESID 32 (A): -0.476 -0.227 ----- 1.174 -1.397 0.908 RESID 33 (A): -5.313 -0.345 ----- -0.153 -0.445 -0.343 RESID 34 (F): -2.348 0.182 ----- -0.320 -2.029 0.302 RESID 35 (H): -3.694 -0.001 ----- 1.512 0.070 -0.192 RESID 36 (W): 0.495 -0.197 ----- 0.392 -0.643 0.290 RESID 37 (R): -4.638 0.254 ----- -1.794 -0.466 0.542 RESID 38 (C): 1.941 -0.232 ----- 1.719 3.897 -1.234 RESID 39 (H): 0.284 -0.057 ----- 0.315 3.929 -0.057 RESID 40 (F): 0.078 -0.049 ----- -2.957 -0.175 0.127 RESID 41 (P): ----- -0.069 ----- -0.266 0.456 ----- RESID 42 (A): 3.036 0.037 ----- 0.627 -0.228 0.632 RESID 43 (G): 1.607 ----- ----- 0.668 ----- 0.684 RESID 44 (T): -4.113 0.115 ----- -1.658 0.894 0.064 RESID 45 (S): -1.225 -0.506 ----- 0.003 -0.131 0.058 RESID 46 (R): -1.464 0.719 ----- -0.378 1.587 0.001 RESID 47 (P): ----- -0.041 ----- 0.496 -0.243 ----- RESID 48 (G): 0.455 ----- ----- 0.195 ----- -0.029 RESID 49 (T): -4.355 0.058 ----- -0.173 3.659 -0.092 RESID 50 (G): 1.136 ----- ----- 1.639 ----- 0.939 RESID 51 (L): -2.153 0.119 ----- 1.118 0.371 -0.128 RESID 52 (R): -0.317 1.191 ----- -0.569 2.087 0.520 RESID 53 (C): -1.339 -1.107 ----- 0.265 1.631 0.346 RESID 54 (R): 0.799 -0.318 ----- -0.876 -1.341 1.727 RESID 55 (S): 3.446 -0.033 ----- -0.231 -0.082 -0.070 RESID 56 (C): 2.811 -0.274 ----- -0.065 3.312 0.242 RESID 57 (S): 1.925 -0.182 ----- -0.233 -0.278 -0.382 RESID 58 (G): -1.375 ----- ----- -0.182 ----- 0.147 RESID 59 (D): -2.223 -0.204 ----- 0.776 -0.616 -0.325 RESID 60 (V): -7.158 -0.209 ----- 0.711 1.800 -0.427 RESID 61 (T): -0.810 -0.090 ----- -1.259 0.312 0.437 RESID 62 (P): ----- -0.087 ----- -0.167 -0.502 ----- RESID 63 (A): -1.248 0.026 ----- -0.102 -1.376 0.077 RESID 64 (P): ----- -0.049 ----- -0.232 1.781 ----- RESID 65 (V): 0.235 -0.144 ----- 1.003 -2.925 0.597 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 59 Average Difference: 0.381 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 72 Average Difference: 0.027 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 64 Average Difference: -0.128 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 55 Average Difference: -0.302 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 59 Average Difference: -0.197 +/- 0.569 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.281 -0.593 RESID 2 (A): HA 4.298 4.298 4.601 -0.303 RESID 2 (A): CA 52.710 52.710 52.094 0.616 RESID 2 (A): CB 19.235 19.235 17.943 1.292 RESID 2 (A): H 8.653 8.653 8.359 0.294 RESID 3 (M): N 119.289 119.289 115.646 3.643 RESID 3 (M): HA 4.426 4.426 4.744 -0.318 RESID 3 (M): CA 55.430 55.430 55.282 0.148 RESID 3 (M): CB 32.532 32.532 33.789 -1.258 RESID 3 (M): H 8.545 8.545 7.678 0.867 RESID 4 (E): N 122.149 122.149 122.094 0.055 RESID 4 (E): HA 4.244 4.244 4.369 -0.125 RESID 4 (E): CA 57.031 57.031 55.620 1.411 RESID 4 (E): CB 30.006 30.006 27.513 2.493 RESID 4 (E): H 8.440 8.440 8.726 -0.286 RESID 5 (G): N 110.051 110.051 108.959 1.092 RESID 5 (G): CA 45.408 45.408 44.666 0.742 RESID 5 (G): H 8.500 8.500 7.804 0.696 RESID 6 (Q): N 119.509 119.509 122.351 -2.842 RESID 6 (Q): HA 4.286 4.286 4.576 -0.290 RESID 6 (Q): CA 56.000 56.000 55.457 0.543 RESID 6 (Q): CB 29.208 29.208 28.728 0.480 RESID 6 (Q): H 8.242 8.242 8.400 -0.158 RESID 7 (Q): N 121.049 121.049 119.480 1.569 RESID 7 (Q): HA 4.261 4.261 3.911 0.350 RESID 7 (Q): CA 56.104 56.104 56.519 -0.415 RESID 7 (Q): CB 29.204 29.204 25.776 3.428 RESID 7 (Q): H 8.534 8.534 8.747 -0.213 RESID 8 (N): N 119.289 119.289 116.426 2.863 RESID 8 (N): HA 4.645 4.645 4.337 0.308 RESID 8 (N): CA 53.107 53.107 53.598 -0.491 RESID 8 (N): CB 38.519 38.519 38.664 -0.145 RESID 8 (N): H 8.486 8.486 8.496 -0.010 RESID 9 (L): N 122.204 122.204 117.014 5.190 RESID 9 (L): HA 4.291 4.291 3.939 0.352 RESID 9 (L): CA 54.716 54.716 55.364 -0.648 RESID 9 (L): CB 42.397 42.397 41.015 1.382 RESID 9 (L): H 8.145 8.145 8.042 0.103 RESID 10 (A): N 126.188 126.188 125.635 0.553 RESID 10 (A): HA 4.532 4.532 4.402 0.130 RESID 10 (A): CA 50.337 50.337 50.975 -0.638 RESID 10 (A): CB 17.793 17.793 19.022 -1.229 RESID 10 (A): H 8.324 8.324 8.136 0.188 RESID 11 (P): HA 4.364 4.364 4.414 -0.050 RESID 11 (P): CA 63.908 63.908 62.925 0.983 RESID 11 (P): CB 31.869 31.869 30.140 1.729 RESID 12 (G): N 108.951 108.951 111.576 -2.625 RESID 12 (G): CA 45.221 45.221 45.593 -0.372 RESID 12 (G): H 8.501 8.501 8.478 0.023 RESID 13 (A): N 123.134 123.134 124.454 -1.320 RESID 13 (A): HA 4.234 4.234 4.316 -0.082 RESID 13 (A): CA 52.109 52.109 51.738 0.371 RESID 13 (A): CB 19.525 19.525 17.457 2.068 RESID 13 (A): H 7.957 7.957 8.333 -0.376 RESID 14 (R): N 116.759 116.759 121.628 -4.869 RESID 14 (R): HA 4.119 4.119 4.465 -0.346 RESID 14 (R): CA 53.810 53.810 55.376 -1.566 RESID 14 (R): CB 32.453 32.453 33.613 -1.160 RESID 14 (R): H 7.990 7.990 7.759 0.231 RESID 15 (C): N 123.688 123.688 126.912 -3.224 RESID 15 (C): HA 4.017 4.017 4.881 -0.864 RESID 15 (C): CA 59.110 59.110 58.313 0.797 RESID 15 (C): CB 31.057 31.057 26.978 4.079 RESID 15 (C): H 7.646 7.646 8.430 -0.784 RESID 16 (G): N 117.749 117.749 115.999 1.750 RESID 16 (G): CA 46.785 46.785 46.842 -0.056 RESID 16 (G): H 8.916 8.916 9.066 -0.150 RESID 17 (V): N 122.602 122.602 121.437 1.165 RESID 17 (V): HA 4.014 4.014 3.904 0.110 RESID 17 (V): CA 65.031 65.031 64.514 0.517 RESID 17 (V): CB 32.840 32.840 31.770 1.070 RESID 17 (V): H 8.856 8.856 8.067 0.789 RESID 18 (C): N 115.430 115.430 113.947 1.483 RESID 18 (C): HA 4.926 4.926 4.917 0.009 RESID 18 (C): CA 58.179 58.179 58.313 -0.134 RESID 18 (C): CB 31.611 31.611 31.287 0.324 RESID 18 (C): H 7.758 7.758 8.014 -0.256 RESID 19 (G): N 113.040 113.040 111.549 1.491 RESID 19 (G): CA 46.357 46.357 45.006 1.351 RESID 19 (G): H 8.029 8.029 8.906 -0.877 RESID 20 (D): N 123.399 123.399 119.932 3.467 RESID 20 (D): HA 5.007 5.007 4.954 0.053 RESID 20 (D): CA 53.514 53.514 52.621 0.893 RESID 20 (D): CB 44.542 44.542 43.512 1.030 RESID 20 (D): H 8.722 8.722 7.744 0.978 RESID 21 (G): N 111.371 111.371 108.951 2.420 RESID 21 (G): CA 45.107 45.107 44.650 0.457 RESID 21 (G): H 8.667 8.667 8.492 0.175 RESID 22 (T): N 118.220 118.220 118.924 -0.704 RESID 22 (T): HA 3.979 3.979 4.317 -0.338 RESID 22 (T): CA 64.367 64.367 63.667 0.700 RESID 22 (T): CB 67.783 67.783 69.290 -1.507 RESID 22 (T): H 8.784 8.784 8.840 -0.056 RESID 23 (D): N 127.251 127.251 124.449 2.802 RESID 23 (D): HA 4.301 4.301 4.326 -0.025 RESID 23 (D): CA 55.427 55.427 55.115 0.312 RESID 23 (D): CB 39.039 39.039 40.153 -1.114 RESID 23 (D): H 9.376 9.376 8.888 0.488 RESID 24 (V): N 111.371 111.371 117.319 -5.948 RESID 24 (V): HA 3.560 3.560 4.228 -0.668 RESID 24 (V): CA 61.716 61.716 61.291 0.425 RESID 24 (V): CB 32.292 32.292 32.925 -0.633 RESID 24 (V): H 7.402 7.402 8.012 -0.610 RESID 25 (L): N 123.908 123.908 128.113 -4.205 RESID 25 (L): HA 4.339 4.339 4.388 -0.049 RESID 25 (L): CA 52.522 52.522 54.422 -1.900 RESID 25 (L): CB 42.442 42.442 42.696 -0.253 RESID 25 (L): H 8.328 8.328 8.381 -0.053 RESID 26 (R): N 116.626 116.626 119.294 -2.668 RESID 26 (R): HA 5.101 5.101 5.337 -0.236 RESID 26 (R): CA 52.655 52.655 53.572 -0.917 RESID 26 (R): CB 31.668 31.668 31.701 -0.033 RESID 26 (R): H 7.877 7.877 7.960 -0.083 RESID 27 (C): N 126.328 126.328 124.222 2.106 RESID 27 (C): HA 4.315 4.315 4.862 -0.547 RESID 27 (C): CA 60.398 60.398 59.110 1.288 RESID 27 (C): CB 30.667 30.667 28.928 1.739 RESID 27 (C): H 9.182 9.182 8.591 0.591 RESID 28 (T): N 122.470 122.470 122.556 -0.086 RESID 28 (T): HA 4.166 4.166 4.399 -0.233 RESID 28 (T): CA 64.686 64.686 64.229 0.457 RESID 28 (T): CB 69.846 69.846 69.021 0.825 RESID 28 (T): H 8.956 8.956 9.118 -0.162 RESID 29 (H): N 123.908 123.908 119.300 4.608 RESID 29 (H): HA 4.909 4.909 4.731 0.178 RESID 29 (H): CA 58.104 58.104 56.542 1.562 RESID 29 (H): CB 30.545 30.545 31.014 -0.469 RESID 29 (H): H 9.464 9.464 8.705 0.759 RESID 30 (C): N 119.946 119.946 115.590 4.356 RESID 30 (C): HA 4.811 4.811 4.778 0.033 RESID 30 (C): CA 59.090 59.090 56.871 2.219 RESID 30 (C): CB 32.898 32.898 30.580 2.318 RESID 30 (C): H 8.710 8.710 7.516 1.194 RESID 31 (A): N 120.477 120.477 124.755 -4.278 RESID 31 (A): HA 4.284 4.284 4.485 -0.201 RESID 31 (A): CA 54.490 54.490 51.889 2.601 RESID 31 (A): CB 17.418 17.418 18.902 -1.484 RESID 31 (A): H 7.626 7.626 8.326 -0.700 RESID 32 (A): N 125.524 125.524 126.590 -1.066 RESID 32 (A): HA 4.246 4.246 4.517 -0.271 RESID 32 (A): CA 53.840 53.840 52.427 1.413 RESID 32 (A): CB 20.334 20.334 21.892 -1.558 RESID 32 (A): H 9.152 9.152 8.272 0.880 RESID 33 (A): N 123.257 123.257 126.721 -3.464 RESID 33 (A): HA 5.410 5.410 5.848 -0.438 RESID 33 (A): CA 49.806 49.806 49.885 -0.079 RESID 33 (A): CB 19.628 19.628 20.802 -1.174 RESID 33 (A): H 8.490 8.490 8.615 -0.125 RESID 34 (F): N 118.220 118.220 120.001 -1.781 RESID 34 (F): HA 5.074 5.074 4.733 0.341 RESID 34 (F): CA 55.762 55.762 56.534 -0.772 RESID 34 (F): CB 39.222 39.222 40.651 -1.429 RESID 34 (F): H 8.948 8.948 8.632 0.316 RESID 35 (H): N 116.759 116.759 121.441 -4.682 RESID 35 (H): HA 4.886 4.886 4.826 0.060 RESID 35 (H): CA 56.138 56.138 54.797 1.341 RESID 35 (H): CB 32.023 32.023 31.454 0.569 RESID 35 (H): H 7.932 7.932 8.074 -0.142 RESID 36 (W): N 127.649 127.649 127.444 0.205 RESID 36 (W): HA 4.438 4.438 4.612 -0.174 RESID 36 (W): CA 62.373 62.373 62.291 0.082 RESID 36 (W): CB 29.324 29.324 29.891 -0.567 RESID 36 (W): H 9.421 9.421 9.072 0.349 RESID 37 (R): N 113.040 113.040 117.247 -4.207 RESID 37 (R): HA 4.404 4.404 4.182 0.222 RESID 37 (R): CA 57.473 57.473 59.163 -1.690 RESID 37 (R): CB 29.167 29.167 29.672 -0.505 RESID 37 (R): H 9.075 9.075 8.486 0.589 RESID 38 (C): N 116.493 116.493 115.032 1.461 RESID 38 (C): HA 4.218 4.218 4.475 -0.257 RESID 38 (C): CA 62.459 62.459 60.745 1.714 RESID 38 (C): CB 29.676 29.676 26.403 3.273 RESID 38 (C): H 7.169 7.169 8.382 -1.213 RESID 39 (H): N 118.220 118.220 116.290 1.930 RESID 39 (H): HA 4.223 4.223 4.318 -0.095 RESID 39 (H): CA 58.476 58.476 57.586 0.890 RESID 39 (H): CB 35.340 35.340 31.035 4.305 RESID 39 (H): H 7.562 7.562 7.607 -0.045 RESID 40 (F): N 117.157 117.157 117.523 -0.366 RESID 40 (F): HA 4.783 4.783 4.765 0.018 RESID 40 (F): CA 52.659 52.659 55.219 -2.560 RESID 40 (F): CB 38.807 38.807 39.585 -0.778 RESID 40 (F): H 8.282 8.282 8.323 -0.041 RESID 41 (P): HA 4.487 4.487 4.544 -0.057 RESID 41 (P): CA 63.219 63.219 62.635 0.584 RESID 41 (P): CB 32.215 32.215 32.514 -0.299 RESID 42 (A): N 123.001 123.001 122.224 0.777 RESID 42 (A): HA 4.358 4.358 4.233 0.125 RESID 42 (A): CA 53.013 53.013 54.193 -1.180 RESID 42 (A): CB 18.641 18.641 18.745 -0.104 RESID 42 (A): H 8.635 8.635 8.499 0.136 RESID 43 (G): N 108.291 108.291 105.621 2.670 RESID 43 (G): CA 45.466 45.466 45.200 0.266 RESID 43 (G): H 8.529 8.529 8.278 0.251 RESID 44 (T): N 113.961 113.961 118.158 -4.197 RESID 44 (T): HA 4.424 4.424 4.339 0.085 RESID 44 (T): CA 62.074 62.074 62.781 -0.707 RESID 44 (T): CB 70.259 70.259 69.750 0.509 RESID 44 (T): H 7.971 7.971 7.687 0.284 RESID 45 (S): N 120.467 120.467 118.326 2.141 RESID 45 (S): HA 4.280 4.280 4.561 -0.281 RESID 45 (S): CA 58.274 58.274 57.750 0.524 RESID 45 (S): CB 63.906 63.906 64.087 -0.181 RESID 45 (S): H 8.644 8.644 8.451 0.193 RESID 46 (R): N 124.196 124.196 125.327 -1.131 RESID 46 (R): HA 3.920 3.920 3.611 0.309 RESID 46 (R): CA 53.152 53.152 53.448 -0.296 RESID 46 (R): CB 29.902 29.902 29.864 0.038 RESID 46 (R): H 8.197 8.197 8.315 -0.118 RESID 47 (P): HA 4.298 4.298 4.349 -0.051 RESID 47 (P): CA 62.818 62.818 62.506 0.312 RESID 47 (P): CB 32.186 32.186 32.148 0.038 RESID 48 (G): N 108.071 108.071 109.901 -1.830 RESID 48 (G): CA 45.679 45.679 45.749 -0.070 RESID 48 (G): H 8.492 8.492 8.611 -0.119 RESID 49 (T): N 111.151 111.151 110.805 0.346 RESID 49 (T): HA 4.377 4.377 4.395 -0.018 RESID 49 (T): CA 60.690 60.690 60.923 -0.233 RESID 49 (T): CB 70.332 70.332 70.390 -0.058 RESID 49 (T): H 7.669 7.669 7.336 0.333 RESID 50 (G): N 110.491 110.491 112.146 -1.655 RESID 50 (G): CA 46.181 46.181 45.061 1.120 RESID 50 (G): H 8.459 8.459 8.486 -0.027 RESID 51 (L): N 121.407 121.407 120.392 1.015 RESID 51 (L): HA 4.282 4.282 4.225 0.057 RESID 51 (L): CA 56.368 56.368 55.165 1.203 RESID 51 (L): CB 42.819 42.819 41.823 0.996 RESID 51 (L): H 8.248 8.248 8.152 0.096 RESID 52 (R): N 124.997 124.997 124.830 0.167 RESID 52 (R): HA 5.847 5.847 4.877 0.970 RESID 52 (R): CA 54.131 54.131 54.754 -0.623 RESID 52 (R): CB 34.985 34.985 33.309 1.677 RESID 52 (R): H 8.639 8.639 8.421 0.218 RESID 53 (C): N 120.743 120.743 121.604 -0.861 RESID 53 (C): HA 3.493 3.493 3.593 -0.100 RESID 53 (C): CA 57.204 57.204 57.244 -0.040 RESID 53 (C): CB 30.779 30.779 28.862 1.917 RESID 53 (C): H 8.933 8.933 8.604 0.329 RESID 54 (R): N 121.407 121.407 120.603 0.804 RESID 54 (R): HA 3.810 3.810 3.929 -0.119 RESID 54 (R): CA 59.387 59.387 59.909 -0.522 RESID 54 (R): CB 28.883 28.883 30.242 -1.359 RESID 54 (R): H 10.380 10.380 8.434 1.946 RESID 55 (S): N 117.300 117.300 114.789 2.511 RESID 55 (S): HA 4.258 4.258 4.270 -0.012 RESID 55 (S): CA 61.216 61.216 61.179 0.037 RESID 55 (S): CB 62.830 62.830 62.973 -0.143 RESID 55 (S): H 8.228 8.228 8.182 0.046 RESID 56 (C): N 122.602 122.602 119.863 2.739 RESID 56 (C): HA 4.186 4.186 4.383 -0.197 RESID 56 (C): CA 61.242 61.242 61.471 -0.229 RESID 56 (C): CB 29.916 29.916 27.361 2.555 RESID 56 (C): H 7.999 7.999 7.732 0.267 RESID 57 (S): N 115.430 115.430 114.425 1.005 RESID 57 (S): HA 4.266 4.266 4.441 -0.175 RESID 57 (S): CA 59.992 59.992 60.230 -0.238 RESID 57 (S): CB 63.492 63.492 63.553 -0.061 RESID 57 (S): H 7.938 7.938 8.102 -0.164 RESID 58 (G): N 109.391 109.391 109.846 -0.455 RESID 58 (G): CA 45.426 45.426 44.597 0.829 RESID 58 (G): H 8.013 8.013 7.471 0.542 RESID 59 (D): N 120.345 120.345 121.708 -1.363 RESID 59 (D): HA 4.591 4.591 4.614 -0.023 RESID 59 (D): CA 54.292 54.292 53.557 0.735 RESID 59 (D): CB 41.083 41.083 41.250 -0.167 RESID 59 (D): H 8.130 8.130 8.137 -0.007 RESID 60 (V): N 119.548 119.548 128.195 -8.647 RESID 60 (V): HA 4.158 4.158 4.195 -0.037 RESID 60 (V): CA 61.915 61.915 62.002 -0.087 RESID 60 (V): CB 32.515 32.515 31.917 0.598 RESID 60 (V): H 8.072 8.072 8.325 -0.253 RESID 61 (T): N 121.407 121.407 124.976 -3.569 RESID 61 (T): HA 4.509 4.509 4.396 0.113 RESID 61 (T): CA 59.848 59.848 61.290 -1.442 RESID 61 (T): CB 69.602 69.602 68.808 0.794 RESID 61 (T): H 8.335 8.335 8.291 0.044 RESID 62 (P): HA 4.362 4.362 4.485 -0.123 RESID 62 (P): CA 62.903 62.903 62.542 0.361 RESID 62 (P): CB 31.949 31.949 32.649 -0.700 RESID 63 (A): N 125.923 125.923 126.581 -0.658 RESID 63 (A): HA 4.538 4.538 4.420 0.118 RESID 63 (A): CA 50.268 50.268 50.534 -0.266 RESID 63 (A): CB 17.700 17.700 18.784 -1.084 RESID 63 (A): H 8.368 8.368 8.226 0.142 RESID 64 (P): HA 4.410 4.410 4.343 0.067 RESID 64 (P): CA 62.897 62.897 63.198 -0.301 RESID 64 (P): CB 31.924 31.924 31.729 0.195 RESID 65 (V): N 120.526 120.526 121.059 -0.533 RESID 65 (V): HA 4.073 4.073 4.162 -0.089 RESID 65 (V): CA 62.326 62.326 63.145 -0.819 RESID 65 (V): CB 32.080 32.080 32.113 -0.033 RESID 65 (V): H 8.270 8.270 8.481 -0.211 N HA C CA CB H RESID 3 (M): 3.643 -0.318 ----- 0.148 -1.258 0.867 RESID 4 (E): 0.055 -0.125 ----- 1.411 2.493 -0.286 RESID 5 (G): 1.092 ----- ----- 0.742 ----- 0.696 RESID 6 (Q): -2.842 -0.290 ----- 0.543 0.480 -0.158 RESID 7 (Q): 1.569 0.350 ----- -0.415 3.428 -0.213 RESID 8 (N): 2.863 0.308 ----- -0.491 -0.145 -0.010 RESID 9 (L): 5.190 0.352 ----- -0.648 1.382 0.103 RESID 10 (A): 0.553 0.130 ----- -0.638 -1.229 0.188 RESID 11 (P): ----- -0.050 ----- 0.983 1.729 ----- RESID 12 (G): -2.625 ----- ----- -0.372 ----- 0.023 RESID 13 (A): -1.320 -0.082 ----- 0.371 2.068 -0.376 RESID 14 (R): -4.869 -0.346 ----- -1.566 -1.160 0.231 RESID 15 (C): -3.224 -0.864 ----- 0.797 4.079 -0.784 RESID 16 (G): 1.750 ----- ----- -0.056 ----- -0.150 RESID 17 (V): 1.165 0.110 ----- 0.517 1.070 0.789 RESID 18 (C): 1.483 0.009 ----- -0.134 0.324 -0.256 RESID 19 (G): 1.491 ----- ----- 1.351 ----- -0.877 RESID 20 (D): 3.467 0.053 ----- 0.893 1.030 0.978 RESID 21 (G): 2.420 ----- ----- 0.457 ----- 0.175 RESID 22 (T): -0.704 -0.338 ----- 0.700 -1.507 -0.056 RESID 23 (D): 2.802 -0.025 ----- 0.312 -1.114 0.488 RESID 24 (V): -5.948 -0.668 ----- 0.425 -0.633 -0.610 RESID 25 (L): -4.205 -0.049 ----- -1.900 -0.253 -0.053 RESID 26 (R): -2.668 -0.236 ----- -0.917 -0.033 -0.083 RESID 27 (C): 2.106 -0.547 ----- 1.288 1.739 0.591 RESID 28 (T): -0.086 -0.233 ----- 0.457 0.825 -0.162 RESID 29 (H): 4.608 0.178 ----- 1.562 -0.469 0.759 RESID 30 (C): 4.356 0.033 ----- 2.219 2.318 1.194 RESID 31 (A): -4.278 -0.201 ----- 2.601 -1.484 -0.700 RESID 32 (A): -1.066 -0.271 ----- 1.413 -1.558 0.880 RESID 33 (A): -3.464 -0.438 ----- -0.079 -1.174 -0.125 RESID 34 (F): -1.781 0.341 ----- -0.772 -1.429 0.316 RESID 35 (H): -4.682 0.060 ----- 1.341 0.569 -0.142 RESID 36 (W): 0.205 -0.174 ----- 0.082 -0.567 0.349 RESID 37 (R): -4.207 0.222 ----- -1.690 -0.505 0.589 RESID 38 (C): 1.461 -0.257 ----- 1.714 3.273 -1.213 RESID 39 (H): 1.930 -0.095 ----- 0.890 4.305 -0.045 RESID 40 (F): -0.366 0.018 ----- -2.560 -0.778 -0.041 RESID 41 (P): ----- -0.057 ----- 0.584 -0.299 ----- RESID 42 (A): 0.777 0.125 ----- -1.180 -0.104 0.136 RESID 43 (G): 2.670 ----- ----- 0.266 ----- 0.251 RESID 44 (T): -4.197 0.085 ----- -0.707 0.509 0.284 RESID 45 (S): 2.141 -0.281 ----- 0.524 -0.181 0.193 RESID 46 (R): -1.131 0.309 ----- -0.296 0.038 -0.118 RESID 47 (P): ----- -0.051 ----- 0.312 0.038 ----- RESID 48 (G): -1.830 ----- ----- -0.070 ----- -0.119 RESID 49 (T): 0.346 -0.018 ----- -0.233 -0.058 0.333 RESID 50 (G): -1.655 ----- ----- 1.120 ----- -0.027 RESID 51 (L): 1.015 0.057 ----- 1.203 0.996 0.096 RESID 52 (R): 0.167 0.970 ----- -0.623 1.677 0.218 RESID 53 (C): -0.861 -0.100 ----- -0.040 1.917 0.329 RESID 54 (R): 0.804 -0.119 ----- -0.522 -1.359 1.946 RESID 55 (S): 2.511 -0.012 ----- 0.037 -0.143 0.046 RESID 56 (C): 2.739 -0.197 ----- -0.229 2.555 0.267 RESID 57 (S): 1.005 -0.175 ----- -0.238 -0.061 -0.164 RESID 58 (G): -0.455 ----- ----- 0.829 ----- 0.542 RESID 59 (D): -1.363 -0.023 ----- 0.735 -0.167 -0.007 RESID 60 (V): -8.647 -0.037 ----- -0.087 0.598 -0.253 RESID 61 (T): -3.569 0.113 ----- -1.442 0.794 0.044 RESID 62 (P): ----- -0.123 ----- 0.361 -0.700 ----- RESID 63 (A): -0.658 0.118 ----- -0.266 -1.084 0.142 RESID 64 (P): ----- 0.067 ----- -0.301 0.195 ----- RESID 65 (V): -0.533 -0.089 ----- -0.819 -0.033 -0.211 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 59 Average Difference: 0.262 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 72 Average Difference: 0.024 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 64 Average Difference: -0.164 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 55 Average Difference: -0.404 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 59 Average Difference: -0.120 +/- 0.510 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.136 -0.448 RESID 2 (A): HA 4.298 4.298 4.540 -0.242 RESID 2 (A): CA 52.710 52.710 51.727 0.983 RESID 2 (A): CB 19.235 19.235 18.164 1.071 RESID 2 (A): H 8.653 8.653 8.291 0.362 RESID 3 (M): N 119.289 119.289 119.670 -0.381 RESID 3 (M): HA 4.426 4.426 4.330 0.096 RESID 3 (M): CA 55.430 55.430 56.365 -0.935 RESID 3 (M): CB 32.532 32.532 33.139 -0.607 RESID 3 (M): H 8.545 8.545 8.092 0.453 RESID 4 (E): N 122.149 122.149 118.561 3.588 RESID 4 (E): HA 4.244 4.244 4.564 -0.320 RESID 4 (E): CA 57.031 57.031 55.877 1.154 RESID 4 (E): CB 30.006 30.006 31.868 -1.862 RESID 4 (E): H 8.440 8.440 8.127 0.313 RESID 5 (G): N 110.051 110.051 109.821 0.230 RESID 5 (G): CA 45.408 45.408 45.683 -0.275 RESID 5 (G): H 8.500 8.500 8.002 0.498 RESID 6 (Q): N 119.509 119.509 118.679 0.830 RESID 6 (Q): HA 4.286 4.286 4.375 -0.089 RESID 6 (Q): CA 56.000 56.000 56.742 -0.742 RESID 6 (Q): CB 29.208 29.208 29.738 -0.530 RESID 6 (Q): H 8.242 8.242 8.384 -0.142 RESID 7 (Q): N 121.049 121.049 120.689 0.360 RESID 7 (Q): HA 4.261 4.261 4.436 -0.175 RESID 7 (Q): CA 56.104 56.104 54.784 1.320 RESID 7 (Q): CB 29.204 29.204 27.642 1.562 RESID 7 (Q): H 8.534 8.534 8.449 0.085 RESID 8 (N): N 119.289 119.289 120.760 -1.471 RESID 8 (N): HA 4.645 4.645 4.722 -0.077 RESID 8 (N): CA 53.107 53.107 53.194 -0.087 RESID 8 (N): CB 38.519 38.519 38.953 -0.434 RESID 8 (N): H 8.486 8.486 7.992 0.494 RESID 9 (L): N 122.204 122.204 126.252 -4.048 RESID 9 (L): HA 4.291 4.291 4.681 -0.390 RESID 9 (L): CA 54.716 54.716 54.450 0.266 RESID 9 (L): CB 42.397 42.397 43.734 -1.337 RESID 9 (L): H 8.145 8.145 8.252 -0.107 RESID 10 (A): N 126.188 126.188 130.797 -4.609 RESID 10 (A): HA 4.532 4.532 4.674 -0.142 RESID 10 (A): CA 50.337 50.337 50.155 0.182 RESID 10 (A): CB 17.793 17.793 18.826 -1.033 RESID 10 (A): H 8.324 8.324 8.570 -0.246 RESID 11 (P): HA 4.364 4.364 4.437 -0.073 RESID 11 (P): CA 63.908 63.908 62.685 1.223 RESID 11 (P): CB 31.869 31.869 30.887 0.982 RESID 12 (G): N 108.951 108.951 108.869 0.082 RESID 12 (G): CA 45.221 45.221 45.295 -0.074 RESID 12 (G): H 8.501 8.501 7.957 0.544 RESID 13 (A): N 123.134 123.134 125.403 -2.269 RESID 13 (A): HA 4.234 4.234 4.435 -0.201 RESID 13 (A): CA 52.109 52.109 51.578 0.531 RESID 13 (A): CB 19.525 19.525 17.812 1.713 RESID 13 (A): H 7.957 7.957 8.419 -0.462 RESID 14 (R): N 116.759 116.759 122.913 -6.154 RESID 14 (R): HA 4.119 4.119 4.652 -0.533 RESID 14 (R): CA 53.810 53.810 55.197 -1.387 RESID 14 (R): CB 32.453 32.453 33.979 -1.526 RESID 14 (R): H 7.990 7.990 7.817 0.173 RESID 15 (C): N 123.688 123.688 126.459 -2.771 RESID 15 (C): HA 4.017 4.017 4.954 -0.937 RESID 15 (C): CA 59.110 59.110 58.492 0.618 RESID 15 (C): CB 31.057 31.057 27.940 3.117 RESID 15 (C): H 7.646 7.646 8.498 -0.852 RESID 16 (G): N 117.749 117.749 115.915 1.834 RESID 16 (G): CA 46.785 46.785 46.704 0.081 RESID 16 (G): H 8.916 8.916 8.993 -0.077 RESID 17 (V): N 122.602 122.602 119.386 3.216 RESID 17 (V): HA 4.014 4.014 3.881 0.133 RESID 17 (V): CA 65.031 65.031 64.593 0.438 RESID 17 (V): CB 32.840 32.840 32.119 0.721 RESID 17 (V): H 8.856 8.856 7.768 1.088 RESID 18 (C): N 115.430 115.430 117.147 -1.717 RESID 18 (C): HA 4.926 4.926 4.644 0.282 RESID 18 (C): CA 58.179 58.179 59.648 -1.469 RESID 18 (C): CB 31.611 31.611 29.474 2.137 RESID 18 (C): H 7.758 7.758 8.063 -0.305 RESID 19 (G): N 113.040 113.040 108.638 4.402 RESID 19 (G): CA 46.357 46.357 45.176 1.181 RESID 19 (G): H 8.029 8.029 8.618 -0.589 RESID 20 (D): N 123.399 123.399 119.869 3.530 RESID 20 (D): HA 5.007 5.007 4.779 0.228 RESID 20 (D): CA 53.514 53.514 52.977 0.537 RESID 20 (D): CB 44.542 44.542 42.568 1.974 RESID 20 (D): H 8.722 8.722 8.061 0.661 RESID 21 (G): N 111.371 111.371 109.706 1.665 RESID 21 (G): CA 45.107 45.107 45.009 0.098 RESID 21 (G): H 8.667 8.667 8.543 0.124 RESID 22 (T): N 118.220 118.220 116.845 1.375 RESID 22 (T): HA 3.979 3.979 4.274 -0.295 RESID 22 (T): CA 64.367 64.367 63.620 0.747 RESID 22 (T): CB 67.783 67.783 69.492 -1.709 RESID 22 (T): H 8.784 8.784 7.673 1.111 RESID 23 (D): N 127.251 127.251 123.574 3.677 RESID 23 (D): HA 4.301 4.301 4.262 0.039 RESID 23 (D): CA 55.427 55.427 55.102 0.325 RESID 23 (D): CB 39.039 39.039 40.447 -1.408 RESID 23 (D): H 9.376 9.376 8.766 0.610 RESID 24 (V): N 111.371 111.371 117.445 -6.074 RESID 24 (V): HA 3.560 3.560 4.269 -0.709 RESID 24 (V): CA 61.716 61.716 61.325 0.391 RESID 24 (V): CB 32.292 32.292 32.864 -0.572 RESID 24 (V): H 7.402 7.402 7.957 -0.555 RESID 25 (L): N 123.908 123.908 128.993 -5.085 RESID 25 (L): HA 4.339 4.339 4.437 -0.098 RESID 25 (L): CA 52.522 52.522 54.151 -1.629 RESID 25 (L): CB 42.442 42.442 43.000 -0.558 RESID 25 (L): H 8.328 8.328 8.952 -0.624 RESID 26 (R): N 116.626 116.626 119.877 -3.251 RESID 26 (R): HA 5.101 5.101 5.266 -0.165 RESID 26 (R): CA 52.655 52.655 53.029 -0.374 RESID 26 (R): CB 31.668 31.668 31.835 -0.167 RESID 26 (R): H 7.877 7.877 8.008 -0.131 RESID 27 (C): N 126.328 126.328 123.408 2.920 RESID 27 (C): HA 4.315 4.315 5.026 -0.711 RESID 27 (C): CA 60.398 60.398 59.228 1.170 RESID 27 (C): CB 30.667 30.667 28.129 2.538 RESID 27 (C): H 9.182 9.182 8.487 0.695 RESID 28 (T): N 122.470 122.470 121.856 0.614 RESID 28 (T): HA 4.166 4.166 4.429 -0.263 RESID 28 (T): CA 64.686 64.686 64.014 0.672 RESID 28 (T): CB 69.846 69.846 69.026 0.820 RESID 28 (T): H 8.956 8.956 9.168 -0.212 RESID 29 (H): N 123.908 123.908 118.979 4.929 RESID 29 (H): HA 4.909 4.909 4.640 0.269 RESID 29 (H): CA 58.104 58.104 56.935 1.169 RESID 29 (H): CB 30.545 30.545 31.208 -0.663 RESID 29 (H): H 9.464 9.464 8.455 1.009 RESID 30 (C): N 119.946 119.946 115.081 4.865 RESID 30 (C): HA 4.811 4.811 4.765 0.046 RESID 30 (C): CA 59.090 59.090 56.690 2.400 RESID 30 (C): CB 32.898 32.898 30.530 2.368 RESID 30 (C): H 8.710 8.710 7.790 0.920 RESID 31 (A): N 120.477 120.477 124.703 -4.226 RESID 31 (A): HA 4.284 4.284 4.500 -0.216 RESID 31 (A): CA 54.490 54.490 51.849 2.641 RESID 31 (A): CB 17.418 17.418 18.941 -1.523 RESID 31 (A): H 7.626 7.626 8.347 -0.721 RESID 32 (A): N 125.524 125.524 125.824 -0.300 RESID 32 (A): HA 4.246 4.246 4.525 -0.279 RESID 32 (A): CA 53.840 53.840 52.515 1.325 RESID 32 (A): CB 20.334 20.334 21.951 -1.617 RESID 32 (A): H 9.152 9.152 8.377 0.775 RESID 33 (A): N 123.257 123.257 127.514 -4.257 RESID 33 (A): HA 5.410 5.410 5.373 0.037 RESID 33 (A): CA 49.806 49.806 50.493 -0.687 RESID 33 (A): CB 19.628 19.628 19.607 0.021 RESID 33 (A): H 8.490 8.490 8.733 -0.243 RESID 34 (F): N 118.220 118.220 121.370 -3.150 RESID 34 (F): HA 5.074 5.074 4.836 0.238 RESID 34 (F): CA 55.762 55.762 56.523 -0.761 RESID 34 (F): CB 39.222 39.222 40.652 -1.430 RESID 34 (F): H 8.948 8.948 8.771 0.177 RESID 35 (H): N 116.759 116.759 116.468 0.291 RESID 35 (H): HA 4.886 4.886 4.975 -0.089 RESID 35 (H): CA 56.138 56.138 54.453 1.685 RESID 35 (H): CB 32.023 32.023 33.549 -1.526 RESID 35 (H): H 7.932 7.932 7.943 -0.011 RESID 36 (W): N 127.649 127.649 123.101 4.548 RESID 36 (W): HA 4.438 4.438 4.590 -0.152 RESID 36 (W): CA 62.373 62.373 61.560 0.813 RESID 36 (W): CB 29.324 29.324 29.970 -0.646 RESID 36 (W): H 9.421 9.421 9.089 0.332 RESID 37 (R): N 113.040 113.040 117.783 -4.743 RESID 37 (R): HA 4.404 4.404 4.232 0.172 RESID 37 (R): CA 57.473 57.473 59.049 -1.576 RESID 37 (R): CB 29.167 29.167 30.065 -0.898 RESID 37 (R): H 9.075 9.075 8.487 0.588 RESID 38 (C): N 116.493 116.493 113.285 3.208 RESID 38 (C): HA 4.218 4.218 4.473 -0.255 RESID 38 (C): CA 62.459 62.459 59.680 2.779 RESID 38 (C): CB 29.676 29.676 26.180 3.496 RESID 38 (C): H 7.169 7.169 8.476 -1.307 RESID 39 (H): N 118.220 118.220 116.989 1.231 RESID 39 (H): HA 4.223 4.223 4.427 -0.204 RESID 39 (H): CA 58.476 58.476 56.994 1.482 RESID 39 (H): CB 35.340 35.340 31.544 3.796 RESID 39 (H): H 7.562 7.562 7.541 0.021 RESID 40 (F): N 117.157 117.157 118.302 -1.145 RESID 40 (F): HA 4.783 4.783 4.760 0.023 RESID 40 (F): CA 52.659 52.659 54.858 -2.199 RESID 40 (F): CB 38.807 38.807 39.898 -1.091 RESID 40 (F): H 8.282 8.282 8.361 -0.079 RESID 41 (P): HA 4.487 4.487 4.541 -0.054 RESID 41 (P): CA 63.219 63.219 62.736 0.483 RESID 41 (P): CB 32.215 32.215 32.549 -0.334 RESID 42 (A): N 123.001 123.001 123.675 -0.674 RESID 42 (A): HA 4.358 4.358 4.291 0.067 RESID 42 (A): CA 53.013 53.013 54.268 -1.255 RESID 42 (A): CB 18.641 18.641 18.755 -0.114 RESID 42 (A): H 8.635 8.635 8.564 0.071 RESID 43 (G): N 108.291 108.291 104.401 3.890 RESID 43 (G): CA 45.466 45.466 45.059 0.407 RESID 43 (G): H 8.529 8.529 8.196 0.333 RESID 44 (T): N 113.961 113.961 118.909 -4.948 RESID 44 (T): HA 4.424 4.424 4.578 -0.154 RESID 44 (T): CA 62.074 62.074 62.451 -0.377 RESID 44 (T): CB 70.259 70.259 69.851 0.408 RESID 44 (T): H 7.971 7.971 7.951 0.020 RESID 45 (S): N 120.467 120.467 121.754 -1.287 RESID 45 (S): HA 4.280 4.280 4.445 -0.165 RESID 45 (S): CA 58.274 58.274 57.759 0.515 RESID 45 (S): CB 63.906 63.906 63.855 0.051 RESID 45 (S): H 8.644 8.644 8.670 -0.026 RESID 46 (R): N 124.196 124.196 124.441 -0.245 RESID 46 (R): HA 3.920 3.920 3.054 0.866 RESID 46 (R): CA 53.152 53.152 52.891 0.261 RESID 46 (R): CB 29.902 29.902 29.819 0.083 RESID 46 (R): H 8.197 8.197 8.258 -0.061 RESID 47 (P): HA 4.298 4.298 4.426 -0.128 RESID 47 (P): CA 62.818 62.818 62.279 0.539 RESID 47 (P): CB 32.186 32.186 33.496 -1.310 RESID 48 (G): N 108.071 108.071 109.058 -0.987 RESID 48 (G): CA 45.679 45.679 45.684 -0.005 RESID 48 (G): H 8.492 8.492 8.512 -0.020 RESID 49 (T): N 111.151 111.151 110.520 0.631 RESID 49 (T): HA 4.377 4.377 4.452 -0.075 RESID 49 (T): CA 60.690 60.690 61.080 -0.390 RESID 49 (T): CB 70.332 70.332 69.273 1.059 RESID 49 (T): H 7.669 7.669 7.516 0.153 RESID 50 (G): N 110.491 110.491 109.543 0.948 RESID 50 (G): CA 46.181 46.181 45.213 0.968 RESID 50 (G): H 8.459 8.459 8.155 0.304 RESID 51 (L): N 121.407 121.407 120.855 0.552 RESID 51 (L): HA 4.282 4.282 4.417 -0.135 RESID 51 (L): CA 56.368 56.368 55.397 0.971 RESID 51 (L): CB 42.819 42.819 42.289 0.530 RESID 51 (L): H 8.248 8.248 8.233 0.015 RESID 52 (R): N 124.997 124.997 123.677 1.320 RESID 52 (R): HA 5.847 5.847 4.894 0.953 RESID 52 (R): CA 54.131 54.131 54.540 -0.409 RESID 52 (R): CB 34.985 34.985 33.178 1.807 RESID 52 (R): H 8.639 8.639 8.458 0.181 RESID 53 (C): N 120.743 120.743 122.373 -1.630 RESID 53 (C): HA 3.493 3.493 3.864 -0.371 RESID 53 (C): CA 57.204 57.204 57.322 -0.118 RESID 53 (C): CB 30.779 30.779 29.060 1.719 RESID 53 (C): H 8.933 8.933 8.615 0.318 RESID 54 (R): N 121.407 121.407 119.418 1.989 RESID 54 (R): HA 3.810 3.810 3.950 -0.140 RESID 54 (R): CA 59.387 59.387 58.810 0.577 RESID 54 (R): CB 28.883 28.883 29.665 -0.782 RESID 54 (R): H 10.380 10.380 8.445 1.935 RESID 55 (S): N 117.300 117.300 114.998 2.302 RESID 55 (S): HA 4.258 4.258 4.342 -0.084 RESID 55 (S): CA 61.216 61.216 61.583 -0.367 RESID 55 (S): CB 62.830 62.830 63.429 -0.599 RESID 55 (S): H 8.228 8.228 7.911 0.317 RESID 56 (C): N 122.602 122.602 119.490 3.112 RESID 56 (C): HA 4.186 4.186 4.304 -0.118 RESID 56 (C): CA 61.242 61.242 60.304 0.938 RESID 56 (C): CB 29.916 29.916 26.614 3.302 RESID 56 (C): H 7.999 7.999 7.677 0.322 RESID 57 (S): N 115.430 115.430 112.863 2.567 RESID 57 (S): HA 4.266 4.266 4.259 0.007 RESID 57 (S): CA 59.992 59.992 59.520 0.472 RESID 57 (S): CB 63.492 63.492 63.796 -0.304 RESID 57 (S): H 7.938 7.938 8.088 -0.150 RESID 58 (G): N 109.391 109.391 108.203 1.188 RESID 58 (G): CA 45.426 45.426 44.705 0.721 RESID 58 (G): H 8.013 8.013 7.369 0.644 RESID 59 (D): N 120.345 120.345 120.113 0.232 RESID 59 (D): HA 4.591 4.591 4.586 0.005 RESID 59 (D): CA 54.292 54.292 53.362 0.930 RESID 59 (D): CB 41.083 41.083 38.813 2.270 RESID 59 (D): H 8.130 8.130 8.535 -0.405 RESID 60 (V): N 119.548 119.548 122.521 -2.973 RESID 60 (V): HA 4.158 4.158 4.147 0.011 RESID 60 (V): CA 61.915 61.915 62.208 -0.293 RESID 60 (V): CB 32.515 32.515 29.975 2.540 RESID 60 (V): H 8.072 8.072 7.471 0.601 RESID 61 (T): N 121.407 121.407 120.885 0.522 RESID 61 (T): HA 4.509 4.509 4.770 -0.261 RESID 61 (T): CA 59.848 59.848 59.335 0.513 RESID 61 (T): CB 69.602 69.602 69.561 0.041 RESID 61 (T): H 8.335 8.335 7.789 0.546 RESID 62 (P): HA 4.362 4.362 4.522 -0.160 RESID 62 (P): CA 62.903 62.903 62.589 0.314 RESID 62 (P): CB 31.949 31.949 32.485 -0.536 RESID 63 (A): N 125.923 125.923 125.993 -0.070 RESID 63 (A): HA 4.538 4.538 4.521 0.017 RESID 63 (A): CA 50.268 50.268 50.535 -0.267 RESID 63 (A): CB 17.700 17.700 19.201 -1.501 RESID 63 (A): H 8.368 8.368 8.257 0.111 RESID 64 (P): HA 4.410 4.410 4.486 -0.076 RESID 64 (P): CA 62.897 62.897 62.569 0.328 RESID 64 (P): CB 31.924 31.924 32.411 -0.487 RESID 65 (V): N 120.526 120.526 124.552 -4.026 RESID 65 (V): HA 4.073 4.073 4.161 -0.088 RESID 65 (V): CA 62.326 62.326 62.367 -0.041 RESID 65 (V): CB 32.080 32.080 30.492 1.588 RESID 65 (V): H 8.270 8.270 8.350 -0.080 N HA C CA CB H RESID 3 (M): -0.381 0.096 ----- -0.935 -0.607 0.453 RESID 4 (E): 3.588 -0.320 ----- 1.154 -1.862 0.313 RESID 5 (G): 0.230 ----- ----- -0.275 ----- 0.498 RESID 6 (Q): 0.830 -0.089 ----- -0.742 -0.530 -0.142 RESID 7 (Q): 0.360 -0.175 ----- 1.320 1.562 0.085 RESID 8 (N): -1.471 -0.077 ----- -0.087 -0.434 0.494 RESID 9 (L): -4.048 -0.390 ----- 0.266 -1.337 -0.107 RESID 10 (A): -4.609 -0.142 ----- 0.182 -1.033 -0.246 RESID 11 (P): ----- -0.073 ----- 1.223 0.982 ----- RESID 12 (G): 0.082 ----- ----- -0.074 ----- 0.544 RESID 13 (A): -2.269 -0.201 ----- 0.531 1.713 -0.462 RESID 14 (R): -6.154 -0.533 ----- -1.387 -1.526 0.173 RESID 15 (C): -2.771 -0.937 ----- 0.618 3.117 -0.852 RESID 16 (G): 1.834 ----- ----- 0.081 ----- -0.077 RESID 17 (V): 3.216 0.133 ----- 0.438 0.721 1.088 RESID 18 (C): -1.717 0.282 ----- -1.469 2.137 -0.305 RESID 19 (G): 4.402 ----- ----- 1.181 ----- -0.589 RESID 20 (D): 3.530 0.228 ----- 0.537 1.974 0.661 RESID 21 (G): 1.665 ----- ----- 0.098 ----- 0.124 RESID 22 (T): 1.375 -0.295 ----- 0.747 -1.709 1.111 RESID 23 (D): 3.677 0.039 ----- 0.325 -1.408 0.610 RESID 24 (V): -6.074 -0.709 ----- 0.391 -0.572 -0.555 RESID 25 (L): -5.085 -0.098 ----- -1.629 -0.558 -0.624 RESID 26 (R): -3.251 -0.165 ----- -0.374 -0.167 -0.131 RESID 27 (C): 2.920 -0.711 ----- 1.170 2.538 0.695 RESID 28 (T): 0.614 -0.263 ----- 0.672 0.820 -0.212 RESID 29 (H): 4.929 0.269 ----- 1.169 -0.663 1.009 RESID 30 (C): 4.865 0.046 ----- 2.400 2.368 0.920 RESID 31 (A): -4.226 -0.216 ----- 2.641 -1.523 -0.721 RESID 32 (A): -0.300 -0.279 ----- 1.325 -1.617 0.775 RESID 33 (A): -4.257 0.037 ----- -0.687 0.021 -0.243 RESID 34 (F): -3.150 0.238 ----- -0.761 -1.430 0.177 RESID 35 (H): 0.291 -0.089 ----- 1.685 -1.526 -0.011 RESID 36 (W): 4.548 -0.152 ----- 0.813 -0.646 0.332 RESID 37 (R): -4.743 0.172 ----- -1.576 -0.898 0.588 RESID 38 (C): 3.208 -0.255 ----- 2.779 3.496 -1.307 RESID 39 (H): 1.231 -0.204 ----- 1.482 3.796 0.021 RESID 40 (F): -1.145 0.023 ----- -2.199 -1.091 -0.079 RESID 41 (P): ----- -0.054 ----- 0.483 -0.334 ----- RESID 42 (A): -0.674 0.067 ----- -1.255 -0.114 0.071 RESID 43 (G): 3.890 ----- ----- 0.407 ----- 0.333 RESID 44 (T): -4.948 -0.154 ----- -0.377 0.408 0.020 RESID 45 (S): -1.287 -0.165 ----- 0.515 0.051 -0.026 RESID 46 (R): -0.245 0.866 ----- 0.261 0.083 -0.061 RESID 47 (P): ----- -0.128 ----- 0.539 -1.310 ----- RESID 48 (G): -0.987 ----- ----- -0.005 ----- -0.020 RESID 49 (T): 0.631 -0.075 ----- -0.390 1.059 0.153 RESID 50 (G): 0.948 ----- ----- 0.968 ----- 0.304 RESID 51 (L): 0.552 -0.135 ----- 0.971 0.530 0.015 RESID 52 (R): 1.320 0.953 ----- -0.409 1.807 0.181 RESID 53 (C): -1.630 -0.371 ----- -0.118 1.719 0.318 RESID 54 (R): 1.989 -0.140 ----- 0.577 -0.782 1.935 RESID 55 (S): 2.302 -0.084 ----- -0.367 -0.599 0.317 RESID 56 (C): 3.112 -0.118 ----- 0.938 3.302 0.322 RESID 57 (S): 2.567 0.007 ----- 0.472 -0.304 -0.150 RESID 58 (G): 1.188 ----- ----- 0.721 ----- 0.644 RESID 59 (D): 0.232 0.005 ----- 0.930 2.270 -0.405 RESID 60 (V): -2.973 0.011 ----- -0.293 2.540 0.601 RESID 61 (T): 0.522 -0.261 ----- 0.513 0.041 0.546 RESID 62 (P): ----- -0.160 ----- 0.314 -0.536 ----- RESID 63 (A): -0.070 0.017 ----- -0.267 -1.501 0.111 RESID 64 (P): ----- -0.076 ----- 0.328 -0.487 ----- RESID 65 (V): -4.026 -0.088 ----- -0.041 1.588 -0.080 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 59 Average Difference: 0.107 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 72 Average Difference: 0.069 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 64 Average Difference: -0.304 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 55 Average Difference: -0.266 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 59 Average Difference: -0.161 +/- 0.534 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.715 0.973 RESID 2 (A): HA 4.298 4.298 4.032 0.266 RESID 2 (A): CA 52.710 52.710 52.587 0.122 RESID 2 (A): CB 19.235 19.235 18.120 1.115 RESID 2 (A): H 8.653 8.653 8.326 0.327 RESID 3 (M): N 119.289 119.289 116.727 2.562 RESID 3 (M): HA 4.426 4.426 4.521 -0.095 RESID 3 (M): CA 55.430 55.430 55.261 0.169 RESID 3 (M): CB 32.532 32.532 33.094 -0.562 RESID 3 (M): H 8.545 8.545 8.345 0.200 RESID 4 (E): N 122.149 122.149 116.400 5.749 RESID 4 (E): HA 4.244 4.244 4.511 -0.267 RESID 4 (E): CA 57.031 57.031 55.084 1.948 RESID 4 (E): CB 30.006 30.006 31.752 -1.746 RESID 4 (E): H 8.440 8.440 7.760 0.680 RESID 5 (G): N 110.051 110.051 108.809 1.242 RESID 5 (G): CA 45.408 45.408 45.240 0.168 RESID 5 (G): H 8.500 8.500 8.535 -0.035 RESID 6 (Q): N 119.509 119.509 121.576 -2.067 RESID 6 (Q): HA 4.286 4.286 4.274 0.012 RESID 6 (Q): CA 56.000 56.000 56.392 -0.392 RESID 6 (Q): CB 29.208 29.208 29.006 0.202 RESID 6 (Q): H 8.242 8.242 8.827 -0.585 RESID 7 (Q): N 121.049 121.049 120.618 0.431 RESID 7 (Q): HA 4.261 4.261 4.375 -0.114 RESID 7 (Q): CA 56.104 56.104 54.600 1.504 RESID 7 (Q): CB 29.204 29.204 26.817 2.386 RESID 7 (Q): H 8.534 8.534 8.562 -0.028 RESID 8 (N): N 119.289 119.289 120.566 -1.277 RESID 8 (N): HA 4.645 4.645 4.755 -0.110 RESID 8 (N): CA 53.107 53.107 52.270 0.837 RESID 8 (N): CB 38.519 38.519 37.568 0.951 RESID 8 (N): H 8.486 8.486 8.127 0.359 RESID 9 (L): N 122.204 122.204 122.011 0.193 RESID 9 (L): HA 4.291 4.291 4.388 -0.097 RESID 9 (L): CA 54.716 54.716 54.511 0.204 RESID 9 (L): CB 42.397 42.397 41.931 0.466 RESID 9 (L): H 8.145 8.145 7.668 0.477 RESID 10 (A): N 126.188 126.188 130.740 -4.552 RESID 10 (A): HA 4.532 4.532 4.525 0.007 RESID 10 (A): CA 50.337 50.337 50.561 -0.224 RESID 10 (A): CB 17.793 17.793 18.756 -0.963 RESID 10 (A): H 8.324 8.324 8.562 -0.238 RESID 11 (P): HA 4.364 4.364 4.465 -0.101 RESID 11 (P): CA 63.908 63.908 63.235 0.673 RESID 11 (P): CB 31.869 31.869 29.899 1.970 RESID 12 (G): N 108.951 108.951 108.247 0.704 RESID 12 (G): CA 45.221 45.221 45.224 -0.003 RESID 12 (G): H 8.501 8.501 7.710 0.791 RESID 13 (A): N 123.134 123.134 128.380 -5.246 RESID 13 (A): HA 4.234 4.234 4.467 -0.233 RESID 13 (A): CA 52.109 52.109 52.054 0.055 RESID 13 (A): CB 19.525 19.525 18.142 1.383 RESID 13 (A): H 7.957 7.957 8.690 -0.733 RESID 14 (R): N 116.759 116.759 120.635 -3.876 RESID 14 (R): HA 4.119 4.119 4.627 -0.508 RESID 14 (R): CA 53.810 53.810 54.419 -0.609 RESID 14 (R): CB 32.453 32.453 34.739 -2.286 RESID 14 (R): H 7.990 7.990 7.934 0.056 RESID 15 (C): N 123.688 123.688 122.937 0.751 RESID 15 (C): HA 4.017 4.017 4.684 -0.667 RESID 15 (C): CA 59.110 59.110 58.897 0.213 RESID 15 (C): CB 31.057 31.057 27.283 3.774 RESID 15 (C): H 7.646 7.646 8.468 -0.822 RESID 16 (G): N 117.749 117.749 116.583 1.166 RESID 16 (G): CA 46.785 46.785 47.384 -0.599 RESID 16 (G): H 8.916 8.916 9.207 -0.291 RESID 17 (V): N 122.602 122.602 120.559 2.043 RESID 17 (V): HA 4.014 4.014 4.014 -0.000 RESID 17 (V): CA 65.031 65.031 64.686 0.345 RESID 17 (V): CB 32.840 32.840 32.241 0.599 RESID 17 (V): H 8.856 8.856 7.881 0.975 RESID 18 (C): N 115.430 115.430 117.405 -1.975 RESID 18 (C): HA 4.926 4.926 4.762 0.164 RESID 18 (C): CA 58.179 58.179 59.442 -1.263 RESID 18 (C): CB 31.611 31.611 29.591 2.020 RESID 18 (C): H 7.758 7.758 8.074 -0.316 RESID 19 (G): N 113.040 113.040 110.183 2.857 RESID 19 (G): CA 46.357 46.357 45.577 0.780 RESID 19 (G): H 8.029 8.029 8.858 -0.829 RESID 20 (D): N 123.399 123.399 119.156 4.243 RESID 20 (D): HA 5.007 5.007 4.944 0.063 RESID 20 (D): CA 53.514 53.514 52.457 1.057 RESID 20 (D): CB 44.542 44.542 43.979 0.563 RESID 20 (D): H 8.722 8.722 7.468 1.254 RESID 21 (G): N 111.371 111.371 109.752 1.619 RESID 21 (G): CA 45.107 45.107 44.382 0.725 RESID 21 (G): H 8.667 8.667 8.631 0.036 RESID 22 (T): N 118.220 118.220 119.076 -0.856 RESID 22 (T): HA 3.979 3.979 4.306 -0.327 RESID 22 (T): CA 64.367 64.367 64.100 0.267 RESID 22 (T): CB 67.783 67.783 69.156 -1.373 RESID 22 (T): H 8.784 8.784 8.541 0.243 RESID 23 (D): N 127.251 127.251 123.512 3.739 RESID 23 (D): HA 4.301 4.301 4.291 0.010 RESID 23 (D): CA 55.427 55.427 55.052 0.375 RESID 23 (D): CB 39.039 39.039 39.904 -0.865 RESID 23 (D): H 9.376 9.376 8.906 0.470 RESID 24 (V): N 111.371 111.371 118.179 -6.808 RESID 24 (V): HA 3.560 3.560 4.383 -0.823 RESID 24 (V): CA 61.716 61.716 60.806 0.910 RESID 24 (V): CB 32.292 32.292 33.343 -1.051 RESID 24 (V): H 7.402 7.402 7.802 -0.400 RESID 25 (L): N 123.908 123.908 128.041 -4.133 RESID 25 (L): HA 4.339 4.339 4.487 -0.148 RESID 25 (L): CA 52.522 52.522 54.136 -1.614 RESID 25 (L): CB 42.442 42.442 42.699 -0.257 RESID 25 (L): H 8.328 8.328 8.274 0.054 RESID 26 (R): N 116.626 116.626 119.649 -3.023 RESID 26 (R): HA 5.101 5.101 5.337 -0.236 RESID 26 (R): CA 52.655 52.655 53.286 -0.631 RESID 26 (R): CB 31.668 31.668 31.678 -0.010 RESID 26 (R): H 7.877 7.877 8.063 -0.186 RESID 27 (C): N 126.328 126.328 122.737 3.591 RESID 27 (C): HA 4.315 4.315 4.823 -0.508 RESID 27 (C): CA 60.398 60.398 58.901 1.498 RESID 27 (C): CB 30.667 30.667 28.918 1.749 RESID 27 (C): H 9.182 9.182 8.408 0.774 RESID 28 (T): N 122.470 122.470 121.846 0.624 RESID 28 (T): HA 4.166 4.166 4.432 -0.266 RESID 28 (T): CA 64.686 64.686 64.338 0.348 RESID 28 (T): CB 69.846 69.846 69.096 0.750 RESID 28 (T): H 8.956 8.956 9.049 -0.093 RESID 29 (H): N 123.908 123.908 119.554 4.354 RESID 29 (H): HA 4.909 4.909 4.586 0.323 RESID 29 (H): CA 58.104 58.104 56.983 1.121 RESID 29 (H): CB 30.545 30.545 30.946 -0.401 RESID 29 (H): H 9.464 9.464 8.562 0.902 RESID 30 (C): N 119.946 119.946 114.724 5.222 RESID 30 (C): HA 4.811 4.811 4.885 -0.074 RESID 30 (C): CA 59.090 59.090 56.163 2.927 RESID 30 (C): CB 32.898 32.898 31.022 1.876 RESID 30 (C): H 8.710 8.710 7.842 0.868 RESID 31 (A): N 120.477 120.477 124.434 -3.957 RESID 31 (A): HA 4.284 4.284 4.604 -0.320 RESID 31 (A): CA 54.490 54.490 51.842 2.648 RESID 31 (A): CB 17.418 17.418 18.944 -1.526 RESID 31 (A): H 7.626 7.626 8.502 -0.876 RESID 32 (A): N 125.524 125.524 125.147 0.377 RESID 32 (A): HA 4.246 4.246 4.567 -0.321 RESID 32 (A): CA 53.840 53.840 52.487 1.353 RESID 32 (A): CB 20.334 20.334 21.910 -1.577 RESID 32 (A): H 9.152 9.152 8.339 0.813 RESID 33 (A): N 123.257 123.257 123.969 -0.712 RESID 33 (A): HA 5.410 5.410 5.703 -0.293 RESID 33 (A): CA 49.806 49.806 50.412 -0.606 RESID 33 (A): CB 19.628 19.628 20.837 -1.209 RESID 33 (A): H 8.490 8.490 8.627 -0.137 RESID 34 (F): N 118.220 118.220 120.186 -1.966 RESID 34 (F): HA 5.074 5.074 4.724 0.350 RESID 34 (F): CA 55.762 55.762 56.544 -0.781 RESID 34 (F): CB 39.222 39.222 40.839 -1.617 RESID 34 (F): H 8.948 8.948 8.719 0.229 RESID 35 (H): N 116.759 116.759 121.818 -5.059 RESID 35 (H): HA 4.886 4.886 4.799 0.087 RESID 35 (H): CA 56.138 56.138 54.908 1.230 RESID 35 (H): CB 32.023 32.023 30.982 1.042 RESID 35 (H): H 7.932 7.932 8.127 -0.195 RESID 36 (W): N 127.649 127.649 127.410 0.239 RESID 36 (W): HA 4.438 4.438 4.549 -0.111 RESID 36 (W): CA 62.373 62.373 62.124 0.249 RESID 36 (W): CB 29.324 29.324 29.775 -0.451 RESID 36 (W): H 9.421 9.421 9.168 0.253 RESID 37 (R): N 113.040 113.040 116.962 -3.922 RESID 37 (R): HA 4.404 4.404 4.429 -0.025 RESID 37 (R): CA 57.473 57.473 58.871 -1.398 RESID 37 (R): CB 29.167 29.167 29.797 -0.629 RESID 37 (R): H 9.075 9.075 8.654 0.421 RESID 38 (C): N 116.493 116.493 115.392 1.101 RESID 38 (C): HA 4.218 4.218 4.494 -0.276 RESID 38 (C): CA 62.459 62.459 60.435 2.024 RESID 38 (C): CB 29.676 29.676 26.623 3.053 RESID 38 (C): H 7.169 7.169 7.977 -0.808 RESID 39 (H): N 118.220 118.220 117.762 0.458 RESID 39 (H): HA 4.223 4.223 4.404 -0.181 RESID 39 (H): CA 58.476 58.476 57.281 1.196 RESID 39 (H): CB 35.340 35.340 32.218 3.123 RESID 39 (H): H 7.562 7.562 7.661 -0.099 RESID 40 (F): N 117.157 117.157 118.420 -1.263 RESID 40 (F): HA 4.783 4.783 4.645 0.138 RESID 40 (F): CA 52.659 52.659 55.269 -2.610 RESID 40 (F): CB 38.807 38.807 39.579 -0.772 RESID 40 (F): H 8.282 8.282 8.215 0.067 RESID 41 (P): HA 4.487 4.487 4.528 -0.041 RESID 41 (P): CA 63.219 63.219 62.675 0.544 RESID 41 (P): CB 32.215 32.215 32.309 -0.095 RESID 42 (A): N 123.001 123.001 123.729 -0.728 RESID 42 (A): HA 4.358 4.358 4.221 0.137 RESID 42 (A): CA 53.013 53.013 54.009 -0.996 RESID 42 (A): CB 18.641 18.641 18.739 -0.098 RESID 42 (A): H 8.635 8.635 8.564 0.071 RESID 43 (G): N 108.291 108.291 105.234 3.057 RESID 43 (G): CA 45.466 45.466 45.251 0.215 RESID 43 (G): H 8.529 8.529 8.202 0.327 RESID 44 (T): N 113.961 113.961 119.962 -6.001 RESID 44 (T): HA 4.424 4.424 4.494 -0.070 RESID 44 (T): CA 62.074 62.074 63.391 -1.317 RESID 44 (T): CB 70.259 70.259 69.710 0.549 RESID 44 (T): H 7.971 7.971 7.855 0.116 RESID 45 (S): N 120.467 120.467 122.631 -2.164 RESID 45 (S): HA 4.280 4.280 4.669 -0.389 RESID 45 (S): CA 58.274 58.274 58.289 -0.016 RESID 45 (S): CB 63.906 63.906 64.334 -0.428 RESID 45 (S): H 8.644 8.644 8.765 -0.121 RESID 46 (R): N 124.196 124.196 124.756 -0.560 RESID 46 (R): HA 3.920 3.920 3.675 0.245 RESID 46 (R): CA 53.152 53.152 53.720 -0.568 RESID 46 (R): CB 29.902 29.902 28.834 1.068 RESID 46 (R): H 8.197 8.197 8.228 -0.031 RESID 47 (P): HA 4.298 4.298 4.407 -0.109 RESID 47 (P): CA 62.818 62.818 62.395 0.423 RESID 47 (P): CB 32.186 32.186 32.248 -0.062 RESID 48 (G): N 108.071 108.071 109.562 -1.491 RESID 48 (G): CA 45.679 45.679 45.625 0.054 RESID 48 (G): H 8.492 8.492 8.557 -0.065 RESID 49 (T): N 111.151 111.151 111.876 -0.725 RESID 49 (T): HA 4.377 4.377 4.384 -0.007 RESID 49 (T): CA 60.690 60.690 61.178 -0.489 RESID 49 (T): CB 70.332 70.332 68.900 1.432 RESID 49 (T): H 7.669 7.669 7.751 -0.082 RESID 50 (G): N 110.491 110.491 108.826 1.665 RESID 50 (G): CA 46.181 46.181 44.505 1.675 RESID 50 (G): H 8.459 8.459 7.120 1.339 RESID 51 (L): N 121.407 121.407 123.011 -1.604 RESID 51 (L): HA 4.282 4.282 4.224 0.058 RESID 51 (L): CA 56.368 56.368 55.289 1.079 RESID 51 (L): CB 42.819 42.819 42.314 0.505 RESID 51 (L): H 8.248 8.248 8.335 -0.087 RESID 52 (R): N 124.997 124.997 125.546 -0.549 RESID 52 (R): HA 5.847 5.847 4.762 1.085 RESID 52 (R): CA 54.131 54.131 54.478 -0.347 RESID 52 (R): CB 34.985 34.985 32.787 2.198 RESID 52 (R): H 8.639 8.639 8.215 0.424 RESID 53 (C): N 120.743 120.743 121.734 -0.991 RESID 53 (C): HA 3.493 3.493 4.759 -1.266 RESID 53 (C): CA 57.204 57.204 56.744 0.460 RESID 53 (C): CB 30.779 30.779 30.876 -0.097 RESID 53 (C): H 8.933 8.933 8.531 0.402 RESID 54 (R): N 121.407 121.407 120.792 0.615 RESID 54 (R): HA 3.810 3.810 4.161 -0.351 RESID 54 (R): CA 59.387 59.387 59.205 0.182 RESID 54 (R): CB 28.883 28.883 29.330 -0.447 RESID 54 (R): H 10.380 10.380 8.817 1.563 RESID 55 (S): N 117.300 117.300 114.721 2.579 RESID 55 (S): HA 4.258 4.258 4.357 -0.099 RESID 55 (S): CA 61.216 61.216 61.005 0.211 RESID 55 (S): CB 62.830 62.830 63.188 -0.358 RESID 55 (S): H 8.228 8.228 8.235 -0.007 RESID 56 (C): N 122.602 122.602 120.487 2.115 RESID 56 (C): HA 4.186 4.186 4.477 -0.291 RESID 56 (C): CA 61.242 61.242 61.332 -0.090 RESID 56 (C): CB 29.916 29.916 27.083 2.833 RESID 56 (C): H 7.999 7.999 7.868 0.131 RESID 57 (S): N 115.430 115.430 114.156 1.274 RESID 57 (S): HA 4.266 4.266 4.406 -0.140 RESID 57 (S): CA 59.992 59.992 59.268 0.724 RESID 57 (S): CB 63.492 63.492 62.749 0.743 RESID 57 (S): H 7.938 7.938 8.497 -0.559 RESID 58 (G): N 109.391 109.391 108.825 0.566 RESID 58 (G): CA 45.426 45.426 45.274 0.152 RESID 58 (G): H 8.013 8.013 7.529 0.484 RESID 59 (D): N 120.345 120.345 121.785 -1.440 RESID 59 (D): HA 4.591 4.591 4.722 -0.131 RESID 59 (D): CA 54.292 54.292 53.014 1.278 RESID 59 (D): CB 41.083 41.083 40.315 0.768 RESID 59 (D): H 8.130 8.130 7.692 0.438 RESID 60 (V): N 119.548 119.548 125.649 -6.101 RESID 60 (V): HA 4.158 4.158 4.212 -0.054 RESID 60 (V): CA 61.915 61.915 62.161 -0.246 RESID 60 (V): CB 32.515 32.515 32.608 -0.093 RESID 60 (V): H 8.072 8.072 7.757 0.315 RESID 61 (T): N 121.407 121.407 124.786 -3.379 RESID 61 (T): HA 4.509 4.509 4.472 0.037 RESID 61 (T): CA 59.848 59.848 60.928 -1.080 RESID 61 (T): CB 69.602 69.602 68.843 0.759 RESID 61 (T): H 8.335 8.335 8.308 0.027 RESID 62 (P): HA 4.362 4.362 4.512 -0.150 RESID 62 (P): CA 62.903 62.903 62.727 0.176 RESID 62 (P): CB 31.949 31.949 32.770 -0.821 RESID 63 (A): N 125.923 125.923 125.402 0.521 RESID 63 (A): HA 4.538 4.538 4.641 -0.103 RESID 63 (A): CA 50.268 50.268 49.942 0.326 RESID 63 (A): CB 17.700 17.700 19.473 -1.773 RESID 63 (A): H 8.368 8.368 8.272 0.096 RESID 64 (P): HA 4.410 4.410 4.460 -0.050 RESID 64 (P): CA 62.897 62.897 63.041 -0.144 RESID 64 (P): CB 31.924 31.924 30.037 1.887 RESID 65 (V): N 120.526 120.526 118.741 1.785 RESID 65 (V): HA 4.073 4.073 4.425 -0.352 RESID 65 (V): CA 62.326 62.326 60.827 1.499 RESID 65 (V): CB 32.080 32.080 33.645 -1.565 RESID 65 (V): H 8.270 8.270 8.007 0.263 N HA C CA CB H RESID 3 (M): 2.562 -0.095 ----- 0.169 -0.562 0.200 RESID 4 (E): 5.749 -0.267 ----- 1.948 -1.746 0.680 RESID 5 (G): 1.242 ----- ----- 0.168 ----- -0.035 RESID 6 (Q): -2.067 0.012 ----- -0.392 0.202 -0.585 RESID 7 (Q): 0.431 -0.114 ----- 1.504 2.386 -0.028 RESID 8 (N): -1.277 -0.110 ----- 0.837 0.951 0.359 RESID 9 (L): 0.193 -0.097 ----- 0.204 0.466 0.477 RESID 10 (A): -4.552 0.007 ----- -0.224 -0.963 -0.238 RESID 11 (P): ----- -0.101 ----- 0.673 1.970 ----- RESID 12 (G): 0.704 ----- ----- -0.003 ----- 0.791 RESID 13 (A): -5.246 -0.233 ----- 0.055 1.383 -0.733 RESID 14 (R): -3.876 -0.508 ----- -0.609 -2.286 0.056 RESID 15 (C): 0.751 -0.667 ----- 0.213 3.774 -0.822 RESID 16 (G): 1.166 ----- ----- -0.599 ----- -0.291 RESID 17 (V): 2.043 -0.000 ----- 0.345 0.599 0.975 RESID 18 (C): -1.975 0.164 ----- -1.263 2.020 -0.316 RESID 19 (G): 2.857 ----- ----- 0.780 ----- -0.829 RESID 20 (D): 4.243 0.063 ----- 1.057 0.563 1.254 RESID 21 (G): 1.619 ----- ----- 0.725 ----- 0.036 RESID 22 (T): -0.856 -0.327 ----- 0.267 -1.373 0.243 RESID 23 (D): 3.739 0.010 ----- 0.375 -0.865 0.470 RESID 24 (V): -6.808 -0.823 ----- 0.910 -1.051 -0.400 RESID 25 (L): -4.133 -0.148 ----- -1.614 -0.257 0.054 RESID 26 (R): -3.023 -0.236 ----- -0.631 -0.010 -0.186 RESID 27 (C): 3.591 -0.508 ----- 1.498 1.749 0.774 RESID 28 (T): 0.624 -0.266 ----- 0.348 0.750 -0.093 RESID 29 (H): 4.354 0.323 ----- 1.121 -0.401 0.902 RESID 30 (C): 5.222 -0.074 ----- 2.927 1.876 0.868 RESID 31 (A): -3.957 -0.320 ----- 2.648 -1.526 -0.876 RESID 32 (A): 0.377 -0.321 ----- 1.353 -1.577 0.813 RESID 33 (A): -0.712 -0.293 ----- -0.606 -1.209 -0.137 RESID 34 (F): -1.966 0.350 ----- -0.781 -1.617 0.229 RESID 35 (H): -5.059 0.087 ----- 1.230 1.042 -0.195 RESID 36 (W): 0.239 -0.111 ----- 0.249 -0.451 0.253 RESID 37 (R): -3.922 -0.025 ----- -1.398 -0.629 0.421 RESID 38 (C): 1.101 -0.276 ----- 2.024 3.053 -0.808 RESID 39 (H): 0.458 -0.181 ----- 1.196 3.123 -0.099 RESID 40 (F): -1.263 0.138 ----- -2.610 -0.772 0.067 RESID 41 (P): ----- -0.041 ----- 0.544 -0.095 ----- RESID 42 (A): -0.728 0.137 ----- -0.996 -0.098 0.071 RESID 43 (G): 3.057 ----- ----- 0.215 ----- 0.327 RESID 44 (T): -6.001 -0.070 ----- -1.317 0.549 0.116 RESID 45 (S): -2.164 -0.389 ----- -0.016 -0.428 -0.121 RESID 46 (R): -0.560 0.245 ----- -0.568 1.068 -0.031 RESID 47 (P): ----- -0.109 ----- 0.423 -0.062 ----- RESID 48 (G): -1.491 ----- ----- 0.054 ----- -0.065 RESID 49 (T): -0.725 -0.007 ----- -0.489 1.432 -0.082 RESID 50 (G): 1.665 ----- ----- 1.675 ----- 1.339 RESID 51 (L): -1.604 0.058 ----- 1.079 0.505 -0.087 RESID 52 (R): -0.549 1.085 ----- -0.347 2.198 0.424 RESID 53 (C): -0.991 -1.266 ----- 0.460 -0.097 0.402 RESID 54 (R): 0.615 -0.351 ----- 0.182 -0.447 1.563 RESID 55 (S): 2.579 -0.099 ----- 0.211 -0.358 -0.007 RESID 56 (C): 2.115 -0.291 ----- -0.090 2.833 0.131 RESID 57 (S): 1.274 -0.140 ----- 0.724 0.743 -0.559 RESID 58 (G): 0.566 ----- ----- 0.152 ----- 0.484 RESID 59 (D): -1.440 -0.131 ----- 1.278 0.768 0.438 RESID 60 (V): -6.101 -0.054 ----- -0.246 -0.093 0.315 RESID 61 (T): -3.379 0.037 ----- -1.080 0.759 0.027 RESID 62 (P): ----- -0.150 ----- 0.176 -0.821 ----- RESID 63 (A): 0.521 -0.103 ----- 0.326 -1.773 0.096 RESID 64 (P): ----- -0.050 ----- -0.144 1.887 ----- RESID 65 (V): 1.785 -0.352 ----- 1.499 -1.565 0.263 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 59 Average Difference: 0.305 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 72 Average Difference: 0.073 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 64 Average Difference: -0.280 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 55 Average Difference: -0.302 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 59 Average Difference: -0.146 +/- 0.527 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 127.421 -3.733 RESID 2 (A): HA 4.298 4.298 4.513 -0.215 RESID 2 (A): CA 52.710 52.710 52.191 0.519 RESID 2 (A): CB 19.235 19.235 18.590 0.645 RESID 2 (A): H 8.653 8.653 8.441 0.212 RESID 3 (M): N 119.289 119.289 116.685 2.604 RESID 3 (M): HA 4.426 4.426 4.812 -0.386 RESID 3 (M): CA 55.430 55.430 54.895 0.535 RESID 3 (M): CB 32.532 32.532 33.501 -0.969 RESID 3 (M): H 8.545 8.545 7.667 0.878 RESID 4 (E): N 122.149 122.149 120.994 1.155 RESID 4 (E): HA 4.244 4.244 4.446 -0.202 RESID 4 (E): CA 57.031 57.031 56.126 0.905 RESID 4 (E): CB 30.006 30.006 30.038 -0.032 RESID 4 (E): H 8.440 8.440 8.078 0.362 RESID 5 (G): N 110.051 110.051 113.651 -3.600 RESID 5 (G): CA 45.408 45.408 45.072 0.337 RESID 5 (G): H 8.500 8.500 8.909 -0.409 RESID 6 (Q): N 119.509 119.509 119.697 -0.188 RESID 6 (Q): HA 4.286 4.286 4.010 0.276 RESID 6 (Q): CA 56.000 56.000 57.982 -1.982 RESID 6 (Q): CB 29.208 29.208 28.627 0.581 RESID 6 (Q): H 8.242 8.242 8.462 -0.220 RESID 7 (Q): N 121.049 121.049 118.038 3.011 RESID 7 (Q): HA 4.261 4.261 4.274 -0.013 RESID 7 (Q): CA 56.104 56.104 56.490 -0.386 RESID 7 (Q): CB 29.204 29.204 28.180 1.024 RESID 7 (Q): H 8.534 8.534 8.426 0.108 RESID 8 (N): N 119.289 119.289 118.101 1.188 RESID 8 (N): HA 4.645 4.645 4.864 -0.219 RESID 8 (N): CA 53.107 53.107 52.752 0.355 RESID 8 (N): CB 38.519 38.519 38.937 -0.418 RESID 8 (N): H 8.486 8.486 7.477 1.009 RESID 9 (L): N 122.204 122.204 121.016 1.188 RESID 9 (L): HA 4.291 4.291 3.973 0.318 RESID 9 (L): CA 54.716 54.716 55.271 -0.555 RESID 9 (L): CB 42.397 42.397 41.149 1.248 RESID 9 (L): H 8.145 8.145 7.456 0.689 RESID 10 (A): N 126.188 126.188 128.269 -2.081 RESID 10 (A): HA 4.532 4.532 4.567 -0.035 RESID 10 (A): CA 50.337 50.337 50.763 -0.426 RESID 10 (A): CB 17.793 17.793 19.073 -1.280 RESID 10 (A): H 8.324 8.324 8.392 -0.068 RESID 11 (P): HA 4.364 4.364 4.352 0.012 RESID 11 (P): CA 63.908 63.908 63.281 0.627 RESID 11 (P): CB 31.869 31.869 32.184 -0.315 RESID 12 (G): N 108.951 108.951 107.119 1.832 RESID 12 (G): CA 45.221 45.221 44.686 0.535 RESID 12 (G): H 8.501 8.501 8.090 0.411 RESID 13 (A): N 123.134 123.134 122.674 0.460 RESID 13 (A): HA 4.234 4.234 4.450 -0.216 RESID 13 (A): CA 52.109 52.109 51.836 0.273 RESID 13 (A): CB 19.525 19.525 19.283 0.242 RESID 13 (A): H 7.957 7.957 7.968 -0.011 RESID 14 (R): N 116.759 116.759 124.076 -7.317 RESID 14 (R): HA 4.119 4.119 4.556 -0.437 RESID 14 (R): CA 53.810 53.810 55.316 -1.506 RESID 14 (R): CB 32.453 32.453 34.051 -1.598 RESID 14 (R): H 7.990 7.990 8.357 -0.367 RESID 15 (C): N 123.688 123.688 126.695 -3.007 RESID 15 (C): HA 4.017 4.017 4.907 -0.890 RESID 15 (C): CA 59.110 59.110 58.557 0.553 RESID 15 (C): CB 31.057 31.057 27.088 3.969 RESID 15 (C): H 7.646 7.646 8.522 -0.876 RESID 16 (G): N 117.749 117.749 116.693 1.056 RESID 16 (G): CA 46.785 46.785 47.296 -0.511 RESID 16 (G): H 8.916 8.916 9.109 -0.193 RESID 17 (V): N 122.602 122.602 120.742 1.860 RESID 17 (V): HA 4.014 4.014 3.947 0.067 RESID 17 (V): CA 65.031 65.031 64.767 0.264 RESID 17 (V): CB 32.840 32.840 32.126 0.714 RESID 17 (V): H 8.856 8.856 7.944 0.912 RESID 18 (C): N 115.430 115.430 117.059 -1.629 RESID 18 (C): HA 4.926 4.926 4.764 0.162 RESID 18 (C): CA 58.179 58.179 59.504 -1.325 RESID 18 (C): CB 31.611 31.611 29.756 1.855 RESID 18 (C): H 7.758 7.758 8.009 -0.251 RESID 19 (G): N 113.040 113.040 109.781 3.259 RESID 19 (G): CA 46.357 46.357 45.216 1.141 RESID 19 (G): H 8.029 8.029 8.690 -0.661 RESID 20 (D): N 123.399 123.399 119.285 4.114 RESID 20 (D): HA 5.007 5.007 4.878 0.129 RESID 20 (D): CA 53.514 53.514 53.139 0.375 RESID 20 (D): CB 44.542 44.542 43.994 0.548 RESID 20 (D): H 8.722 8.722 7.538 1.184 RESID 21 (G): N 111.371 111.371 110.303 1.068 RESID 21 (G): CA 45.107 45.107 44.413 0.694 RESID 21 (G): H 8.667 8.667 8.592 0.075 RESID 22 (T): N 118.220 118.220 118.911 -0.691 RESID 22 (T): HA 3.979 3.979 4.313 -0.334 RESID 22 (T): CA 64.367 64.367 63.825 0.541 RESID 22 (T): CB 67.783 67.783 69.365 -1.582 RESID 22 (T): H 8.784 8.784 8.554 0.230 RESID 23 (D): N 127.251 127.251 123.638 3.613 RESID 23 (D): HA 4.301 4.301 4.205 0.096 RESID 23 (D): CA 55.427 55.427 55.432 -0.005 RESID 23 (D): CB 39.039 39.039 39.910 -0.870 RESID 23 (D): H 9.376 9.376 8.912 0.464 RESID 24 (V): N 111.371 111.371 117.980 -6.609 RESID 24 (V): HA 3.560 3.560 4.269 -0.709 RESID 24 (V): CA 61.716 61.716 61.685 0.031 RESID 24 (V): CB 32.292 32.292 33.305 -1.013 RESID 24 (V): H 7.402 7.402 7.832 -0.430 RESID 25 (L): N 123.908 123.908 129.280 -5.372 RESID 25 (L): HA 4.339 4.339 4.463 -0.124 RESID 25 (L): CA 52.522 52.522 53.862 -1.340 RESID 25 (L): CB 42.442 42.442 42.956 -0.513 RESID 25 (L): H 8.328 8.328 8.629 -0.301 RESID 26 (R): N 116.626 116.626 121.728 -5.102 RESID 26 (R): HA 5.101 5.101 5.113 -0.012 RESID 26 (R): CA 52.655 52.655 54.498 -1.843 RESID 26 (R): CB 31.668 31.668 31.788 -0.120 RESID 26 (R): H 7.877 7.877 8.165 -0.288 RESID 27 (C): N 126.328 126.328 125.837 0.491 RESID 27 (C): HA 4.315 4.315 4.877 -0.562 RESID 27 (C): CA 60.398 60.398 58.709 1.689 RESID 27 (C): CB 30.667 30.667 28.619 2.048 RESID 27 (C): H 9.182 9.182 8.281 0.901 RESID 28 (T): N 122.470 122.470 121.201 1.269 RESID 28 (T): HA 4.166 4.166 4.401 -0.235 RESID 28 (T): CA 64.686 64.686 63.644 1.042 RESID 28 (T): CB 69.846 69.846 69.329 0.517 RESID 28 (T): H 8.956 8.956 9.105 -0.149 RESID 29 (H): N 123.908 123.908 119.165 4.743 RESID 29 (H): HA 4.909 4.909 4.664 0.245 RESID 29 (H): CA 58.104 58.104 56.978 1.126 RESID 29 (H): CB 30.545 30.545 31.233 -0.688 RESID 29 (H): H 9.464 9.464 8.395 1.069 RESID 30 (C): N 119.946 119.946 115.220 4.726 RESID 30 (C): HA 4.811 4.811 4.765 0.046 RESID 30 (C): CA 59.090 59.090 56.723 2.367 RESID 30 (C): CB 32.898 32.898 30.703 2.195 RESID 30 (C): H 8.710 8.710 7.759 0.951 RESID 31 (A): N 120.477 120.477 124.698 -4.221 RESID 31 (A): HA 4.284 4.284 4.502 -0.218 RESID 31 (A): CA 54.490 54.490 51.807 2.683 RESID 31 (A): CB 17.418 17.418 18.955 -1.537 RESID 31 (A): H 7.626 7.626 8.321 -0.695 RESID 32 (A): N 125.524 125.524 125.287 0.237 RESID 32 (A): HA 4.246 4.246 4.551 -0.305 RESID 32 (A): CA 53.840 53.840 52.248 1.593 RESID 32 (A): CB 20.334 20.334 22.344 -2.010 RESID 32 (A): H 9.152 9.152 8.329 0.823 RESID 33 (A): N 123.257 123.257 125.053 -1.796 RESID 33 (A): HA 5.410 5.410 5.574 -0.164 RESID 33 (A): CA 49.806 49.806 50.267 -0.461 RESID 33 (A): CB 19.628 19.628 20.531 -0.903 RESID 33 (A): H 8.490 8.490 8.621 -0.131 RESID 34 (F): N 118.220 118.220 120.331 -2.111 RESID 34 (F): HA 5.074 5.074 4.862 0.212 RESID 34 (F): CA 55.762 55.762 56.492 -0.730 RESID 34 (F): CB 39.222 39.222 41.098 -1.876 RESID 34 (F): H 8.948 8.948 8.367 0.581 RESID 35 (H): N 116.759 116.759 120.467 -3.708 RESID 35 (H): HA 4.886 4.886 4.905 -0.019 RESID 35 (H): CA 56.138 56.138 54.632 1.506 RESID 35 (H): CB 32.023 32.023 31.592 0.431 RESID 35 (H): H 7.932 7.932 8.055 -0.123 RESID 36 (W): N 127.649 127.649 126.213 1.436 RESID 36 (W): HA 4.438 4.438 4.576 -0.138 RESID 36 (W): CA 62.373 62.373 62.102 0.271 RESID 36 (W): CB 29.324 29.324 29.783 -0.459 RESID 36 (W): H 9.421 9.421 9.164 0.257 RESID 37 (R): N 113.040 113.040 116.478 -3.438 RESID 37 (R): HA 4.404 4.404 4.389 0.015 RESID 37 (R): CA 57.473 57.473 58.651 -1.177 RESID 37 (R): CB 29.167 29.167 29.775 -0.608 RESID 37 (R): H 9.075 9.075 8.674 0.401 RESID 38 (C): N 116.493 116.493 115.207 1.286 RESID 38 (C): HA 4.218 4.218 4.533 -0.315 RESID 38 (C): CA 62.459 62.459 59.929 2.530 RESID 38 (C): CB 29.676 29.676 26.994 2.683 RESID 38 (C): H 7.169 7.169 8.035 -0.866 RESID 39 (H): N 118.220 118.220 116.406 1.814 RESID 39 (H): HA 4.223 4.223 4.422 -0.199 RESID 39 (H): CA 58.476 58.476 57.559 0.917 RESID 39 (H): CB 35.340 35.340 32.492 2.848 RESID 39 (H): H 7.562 7.562 7.668 -0.106 RESID 40 (F): N 117.157 117.157 117.327 -0.170 RESID 40 (F): HA 4.783 4.783 4.710 0.073 RESID 40 (F): CA 52.659 52.659 55.116 -2.457 RESID 40 (F): CB 38.807 38.807 40.240 -1.433 RESID 40 (F): H 8.282 8.282 8.272 0.010 RESID 41 (P): HA 4.487 4.487 4.485 0.002 RESID 41 (P): CA 63.219 63.219 62.670 0.548 RESID 41 (P): CB 32.215 32.215 32.587 -0.371 RESID 42 (A): N 123.001 123.001 125.204 -2.203 RESID 42 (A): HA 4.358 4.358 4.316 0.042 RESID 42 (A): CA 53.013 53.013 53.937 -0.924 RESID 42 (A): CB 18.641 18.641 18.871 -0.230 RESID 42 (A): H 8.635 8.635 8.561 0.074 RESID 43 (G): N 108.291 108.291 105.468 2.823 RESID 43 (G): CA 45.466 45.466 45.419 0.048 RESID 43 (G): H 8.529 8.529 8.300 0.229 RESID 44 (T): N 113.961 113.961 118.239 -4.278 RESID 44 (T): HA 4.424 4.424 4.507 -0.083 RESID 44 (T): CA 62.074 62.074 63.044 -0.970 RESID 44 (T): CB 70.259 70.259 69.997 0.262 RESID 44 (T): H 7.971 7.971 7.796 0.175 RESID 45 (S): N 120.467 120.467 120.113 0.354 RESID 45 (S): HA 4.280 4.280 4.397 -0.117 RESID 45 (S): CA 58.274 58.274 57.629 0.645 RESID 45 (S): CB 63.906 63.906 64.159 -0.254 RESID 45 (S): H 8.644 8.644 8.638 0.006 RESID 46 (R): N 124.196 124.196 127.029 -2.833 RESID 46 (R): HA 3.920 3.920 3.082 0.838 RESID 46 (R): CA 53.152 53.152 53.486 -0.334 RESID 46 (R): CB 29.902 29.902 30.094 -0.192 RESID 46 (R): H 8.197 8.197 8.103 0.094 RESID 47 (P): HA 4.298 4.298 4.432 -0.134 RESID 47 (P): CA 62.818 62.818 62.278 0.540 RESID 47 (P): CB 32.186 32.186 32.276 -0.090 RESID 48 (G): N 108.071 108.071 107.788 0.283 RESID 48 (G): CA 45.679 45.679 45.288 0.391 RESID 48 (G): H 8.492 8.492 8.435 0.057 RESID 49 (T): N 111.151 111.151 111.879 -0.728 RESID 49 (T): HA 4.377 4.377 4.472 -0.095 RESID 49 (T): CA 60.690 60.690 60.616 0.074 RESID 49 (T): CB 70.332 70.332 69.167 1.165 RESID 49 (T): H 7.669 7.669 7.651 0.018 RESID 50 (G): N 110.491 110.491 109.326 1.165 RESID 50 (G): CA 46.181 46.181 44.591 1.590 RESID 50 (G): H 8.459 8.459 7.856 0.603 RESID 51 (L): N 121.407 121.407 121.579 -0.172 RESID 51 (L): HA 4.282 4.282 4.478 -0.196 RESID 51 (L): CA 56.368 56.368 55.240 1.128 RESID 51 (L): CB 42.819 42.819 42.292 0.527 RESID 51 (L): H 8.248 8.248 8.318 -0.070 RESID 52 (R): N 124.997 124.997 125.873 -0.876 RESID 52 (R): HA 5.847 5.847 4.825 1.022 RESID 52 (R): CA 54.131 54.131 54.774 -0.643 RESID 52 (R): CB 34.985 34.985 33.291 1.694 RESID 52 (R): H 8.639 8.639 8.415 0.224 RESID 53 (C): N 120.743 120.743 120.563 0.180 RESID 53 (C): HA 3.493 3.493 4.445 -0.952 RESID 53 (C): CA 57.204 57.204 57.672 -0.468 RESID 53 (C): CB 30.779 30.779 29.814 0.964 RESID 53 (C): H 8.933 8.933 8.665 0.268 RESID 54 (R): N 121.407 121.407 120.822 0.585 RESID 54 (R): HA 3.810 3.810 4.011 -0.201 RESID 54 (R): CA 59.387 59.387 58.874 0.513 RESID 54 (R): CB 28.883 28.883 29.562 -0.679 RESID 54 (R): H 10.380 10.380 8.443 1.937 RESID 55 (S): N 117.300 117.300 114.199 3.101 RESID 55 (S): HA 4.258 4.258 4.343 -0.085 RESID 55 (S): CA 61.216 61.216 61.163 0.053 RESID 55 (S): CB 62.830 62.830 62.967 -0.137 RESID 55 (S): H 8.228 8.228 8.265 -0.037 RESID 56 (C): N 122.602 122.602 120.097 2.505 RESID 56 (C): HA 4.186 4.186 4.295 -0.109 RESID 56 (C): CA 61.242 61.242 61.114 0.128 RESID 56 (C): CB 29.916 29.916 25.810 4.106 RESID 56 (C): H 7.999 7.999 7.783 0.216 RESID 57 (S): N 115.430 115.430 114.285 1.145 RESID 57 (S): HA 4.266 4.266 4.465 -0.199 RESID 57 (S): CA 59.992 59.992 58.618 1.374 RESID 57 (S): CB 63.492 63.492 63.318 0.174 RESID 57 (S): H 7.938 7.938 7.870 0.068 RESID 58 (G): N 109.391 109.391 109.653 -0.262 RESID 58 (G): CA 45.426 45.426 44.714 0.712 RESID 58 (G): H 8.013 8.013 7.397 0.616 RESID 59 (D): N 120.345 120.345 124.921 -4.576 RESID 59 (D): HA 4.591 4.591 4.689 -0.098 RESID 59 (D): CA 54.292 54.292 53.522 0.770 RESID 59 (D): CB 41.083 41.083 41.359 -0.276 RESID 59 (D): H 8.130 8.130 8.518 -0.388 RESID 60 (V): N 119.548 119.548 126.469 -6.921 RESID 60 (V): HA 4.158 4.158 4.364 -0.206 RESID 60 (V): CA 61.915 61.915 61.737 0.178 RESID 60 (V): CB 32.515 32.515 33.248 -0.733 RESID 60 (V): H 8.072 8.072 8.336 -0.264 RESID 61 (T): N 121.407 121.407 123.689 -2.282 RESID 61 (T): HA 4.509 4.509 4.575 -0.066 RESID 61 (T): CA 59.848 59.848 60.252 -0.404 RESID 61 (T): CB 69.602 69.602 68.690 0.912 RESID 61 (T): H 8.335 8.335 8.186 0.149 RESID 62 (P): HA 4.362 4.362 4.432 -0.070 RESID 62 (P): CA 62.903 62.903 62.942 -0.039 RESID 62 (P): CB 31.949 31.949 32.443 -0.494 RESID 63 (A): N 125.923 125.923 127.689 -1.766 RESID 63 (A): HA 4.538 4.538 4.469 0.069 RESID 63 (A): CA 50.268 50.268 50.986 -0.718 RESID 63 (A): CB 17.700 17.700 18.471 -0.771 RESID 63 (A): H 8.368 8.368 8.410 -0.042 RESID 64 (P): HA 4.410 4.410 4.368 0.042 RESID 64 (P): CA 62.897 62.897 63.055 -0.158 RESID 64 (P): CB 31.924 31.924 32.589 -0.665 RESID 65 (V): N 120.526 120.526 121.870 -1.344 RESID 65 (V): HA 4.073 4.073 4.116 -0.043 RESID 65 (V): CA 62.326 62.326 64.374 -2.048 RESID 65 (V): CB 32.080 32.080 32.352 -0.272 RESID 65 (V): H 8.270 8.270 8.500 -0.230 N HA C CA CB H RESID 3 (M): 2.604 -0.386 ----- 0.535 -0.969 0.878 RESID 4 (E): 1.155 -0.202 ----- 0.905 -0.032 0.362 RESID 5 (G): -3.600 ----- ----- 0.337 ----- -0.409 RESID 6 (Q): -0.188 0.276 ----- -1.982 0.581 -0.220 RESID 7 (Q): 3.011 -0.013 ----- -0.386 1.024 0.108 RESID 8 (N): 1.188 -0.219 ----- 0.355 -0.418 1.009 RESID 9 (L): 1.188 0.318 ----- -0.555 1.248 0.689 RESID 10 (A): -2.081 -0.035 ----- -0.426 -1.280 -0.068 RESID 11 (P): ----- 0.012 ----- 0.627 -0.315 ----- RESID 12 (G): 1.832 ----- ----- 0.535 ----- 0.411 RESID 13 (A): 0.460 -0.216 ----- 0.273 0.242 -0.011 RESID 14 (R): -7.317 -0.437 ----- -1.506 -1.598 -0.367 RESID 15 (C): -3.007 -0.890 ----- 0.553 3.969 -0.876 RESID 16 (G): 1.056 ----- ----- -0.511 ----- -0.193 RESID 17 (V): 1.860 0.067 ----- 0.264 0.714 0.912 RESID 18 (C): -1.629 0.162 ----- -1.325 1.855 -0.251 RESID 19 (G): 3.259 ----- ----- 1.141 ----- -0.661 RESID 20 (D): 4.114 0.129 ----- 0.375 0.548 1.184 RESID 21 (G): 1.068 ----- ----- 0.694 ----- 0.075 RESID 22 (T): -0.691 -0.334 ----- 0.541 -1.582 0.230 RESID 23 (D): 3.613 0.096 ----- -0.005 -0.870 0.464 RESID 24 (V): -6.609 -0.709 ----- 0.031 -1.013 -0.430 RESID 25 (L): -5.372 -0.124 ----- -1.340 -0.513 -0.301 RESID 26 (R): -5.102 -0.012 ----- -1.843 -0.120 -0.288 RESID 27 (C): 0.491 -0.562 ----- 1.689 2.048 0.901 RESID 28 (T): 1.269 -0.235 ----- 1.042 0.517 -0.149 RESID 29 (H): 4.743 0.245 ----- 1.126 -0.688 1.069 RESID 30 (C): 4.726 0.046 ----- 2.367 2.195 0.951 RESID 31 (A): -4.221 -0.218 ----- 2.683 -1.537 -0.695 RESID 32 (A): 0.237 -0.305 ----- 1.593 -2.010 0.823 RESID 33 (A): -1.796 -0.164 ----- -0.461 -0.903 -0.131 RESID 34 (F): -2.111 0.212 ----- -0.730 -1.876 0.581 RESID 35 (H): -3.708 -0.019 ----- 1.506 0.431 -0.123 RESID 36 (W): 1.436 -0.138 ----- 0.271 -0.459 0.257 RESID 37 (R): -3.438 0.015 ----- -1.177 -0.608 0.401 RESID 38 (C): 1.286 -0.315 ----- 2.530 2.683 -0.866 RESID 39 (H): 1.814 -0.199 ----- 0.917 2.848 -0.106 RESID 40 (F): -0.170 0.073 ----- -2.457 -1.433 0.010 RESID 41 (P): ----- 0.002 ----- 0.548 -0.371 ----- RESID 42 (A): -2.203 0.042 ----- -0.924 -0.230 0.074 RESID 43 (G): 2.823 ----- ----- 0.048 ----- 0.229 RESID 44 (T): -4.278 -0.083 ----- -0.970 0.262 0.175 RESID 45 (S): 0.354 -0.117 ----- 0.645 -0.254 0.006 RESID 46 (R): -2.833 0.838 ----- -0.334 -0.192 0.094 RESID 47 (P): ----- -0.134 ----- 0.540 -0.090 ----- RESID 48 (G): 0.283 ----- ----- 0.391 ----- 0.057 RESID 49 (T): -0.728 -0.095 ----- 0.074 1.165 0.018 RESID 50 (G): 1.165 ----- ----- 1.590 ----- 0.603 RESID 51 (L): -0.172 -0.196 ----- 1.128 0.527 -0.070 RESID 52 (R): -0.876 1.022 ----- -0.643 1.694 0.224 RESID 53 (C): 0.180 -0.952 ----- -0.468 0.964 0.268 RESID 54 (R): 0.585 -0.201 ----- 0.513 -0.679 1.937 RESID 55 (S): 3.101 -0.085 ----- 0.053 -0.137 -0.037 RESID 56 (C): 2.505 -0.109 ----- 0.128 4.106 0.216 RESID 57 (S): 1.145 -0.199 ----- 1.374 0.174 0.068 RESID 58 (G): -0.262 ----- ----- 0.712 ----- 0.616 RESID 59 (D): -4.576 -0.098 ----- 0.770 -0.276 -0.388 RESID 60 (V): -6.921 -0.206 ----- 0.178 -0.733 -0.264 RESID 61 (T): -2.282 -0.066 ----- -0.404 0.912 0.149 RESID 62 (P): ----- -0.070 ----- -0.039 -0.494 ----- RESID 63 (A): -1.766 0.069 ----- -0.718 -0.771 -0.042 RESID 64 (P): ----- 0.042 ----- -0.158 -0.665 ----- RESID 65 (V): -1.344 -0.043 ----- -2.048 -0.272 -0.230 DATA CS_STAT_INFO N RMS: 2.937 ppm Count: 59 Average Difference: 0.482 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 72 Average Difference: 0.059 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 64 Average Difference: -0.167 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 55 Average Difference: -0.145 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 59 Average Difference: -0.154 +/- 0.529 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 127.870 -4.182 RESID 2 (A): HA 4.298 4.298 4.742 -0.444 RESID 2 (A): CA 52.710 52.710 52.078 0.632 RESID 2 (A): CB 19.235 19.235 19.657 -0.422 RESID 2 (A): H 8.653 8.653 8.272 0.381 RESID 3 (M): N 119.289 119.289 117.840 1.449 RESID 3 (M): HA 4.426 4.426 4.330 0.096 RESID 3 (M): CA 55.430 55.430 57.597 -2.167 RESID 3 (M): CB 32.532 32.532 32.373 0.160 RESID 3 (M): H 8.545 8.545 8.325 0.220 RESID 4 (E): N 122.149 122.149 119.296 2.853 RESID 4 (E): HA 4.244 4.244 4.261 -0.017 RESID 4 (E): CA 57.031 57.031 57.286 -0.255 RESID 4 (E): CB 30.006 30.006 29.497 0.509 RESID 4 (E): H 8.440 8.440 8.649 -0.209 RESID 5 (G): N 110.051 110.051 106.428 3.623 RESID 5 (G): CA 45.408 45.408 44.494 0.914 RESID 5 (G): H 8.500 8.500 7.667 0.833 RESID 6 (Q): N 119.509 119.509 119.257 0.252 RESID 6 (Q): HA 4.286 4.286 4.247 0.039 RESID 6 (Q): CA 56.000 56.000 57.315 -1.315 RESID 6 (Q): CB 29.208 29.208 29.507 -0.299 RESID 6 (Q): H 8.242 8.242 7.647 0.595 RESID 7 (Q): N 121.049 121.049 118.988 2.061 RESID 7 (Q): HA 4.261 4.261 4.473 -0.212 RESID 7 (Q): CA 56.104 56.104 55.695 0.409 RESID 7 (Q): CB 29.204 29.204 28.968 0.236 RESID 7 (Q): H 8.534 8.534 8.067 0.467 RESID 8 (N): N 119.289 119.289 119.953 -0.664 RESID 8 (N): HA 4.645 4.645 4.867 -0.222 RESID 8 (N): CA 53.107 53.107 52.854 0.253 RESID 8 (N): CB 38.519 38.519 39.924 -1.405 RESID 8 (N): H 8.486 8.486 8.345 0.141 RESID 9 (L): N 122.204 122.204 125.288 -3.084 RESID 9 (L): HA 4.291 4.291 4.346 -0.055 RESID 9 (L): CA 54.716 54.716 54.543 0.173 RESID 9 (L): CB 42.397 42.397 40.701 1.696 RESID 9 (L): H 8.145 8.145 8.591 -0.446 RESID 10 (A): N 126.188 126.188 127.923 -1.735 RESID 10 (A): HA 4.532 4.532 4.466 0.066 RESID 10 (A): CA 50.337 50.337 50.751 -0.414 RESID 10 (A): CB 17.793 17.793 18.888 -1.095 RESID 10 (A): H 8.324 8.324 7.932 0.392 RESID 11 (P): HA 4.364 4.364 4.407 -0.043 RESID 11 (P): CA 63.908 63.908 63.379 0.529 RESID 11 (P): CB 31.869 31.869 29.990 1.879 RESID 12 (G): N 108.951 108.951 107.916 1.035 RESID 12 (G): CA 45.221 45.221 45.486 -0.265 RESID 12 (G): H 8.501 8.501 8.202 0.299 RESID 13 (A): N 123.134 123.134 125.374 -2.240 RESID 13 (A): HA 4.234 4.234 4.324 -0.090 RESID 13 (A): CA 52.109 52.109 51.983 0.126 RESID 13 (A): CB 19.525 19.525 17.233 2.292 RESID 13 (A): H 7.957 7.957 8.461 -0.504 RESID 14 (R): N 116.759 116.759 118.073 -1.314 RESID 14 (R): HA 4.119 4.119 4.567 -0.448 RESID 14 (R): CA 53.810 53.810 54.304 -0.494 RESID 14 (R): CB 32.453 32.453 32.093 0.360 RESID 14 (R): H 7.990 7.990 8.002 -0.012 RESID 15 (C): N 123.688 123.688 122.633 1.055 RESID 15 (C): HA 4.017 4.017 4.522 -0.505 RESID 15 (C): CA 59.110 59.110 59.821 -0.711 RESID 15 (C): CB 31.057 31.057 26.777 4.280 RESID 15 (C): H 7.646 7.646 8.469 -0.823 RESID 16 (G): N 117.749 117.749 116.477 1.272 RESID 16 (G): CA 46.785 46.785 47.124 -0.339 RESID 16 (G): H 8.916 8.916 9.072 -0.156 RESID 17 (V): N 122.602 122.602 120.181 2.421 RESID 17 (V): HA 4.014 4.014 4.027 -0.013 RESID 17 (V): CA 65.031 65.031 64.378 0.653 RESID 17 (V): CB 32.840 32.840 32.017 0.823 RESID 17 (V): H 8.856 8.856 7.845 1.011 RESID 18 (C): N 115.430 115.430 117.062 -1.632 RESID 18 (C): HA 4.926 4.926 4.736 0.190 RESID 18 (C): CA 58.179 58.179 59.213 -1.034 RESID 18 (C): CB 31.611 31.611 30.088 1.523 RESID 18 (C): H 7.758 7.758 7.949 -0.191 RESID 19 (G): N 113.040 113.040 110.118 2.922 RESID 19 (G): CA 46.357 46.357 45.556 0.801 RESID 19 (G): H 8.029 8.029 8.763 -0.734 RESID 20 (D): N 123.399 123.399 118.960 4.439 RESID 20 (D): HA 5.007 5.007 4.907 0.101 RESID 20 (D): CA 53.514 53.514 52.778 0.736 RESID 20 (D): CB 44.542 44.542 43.701 0.841 RESID 20 (D): H 8.722 8.722 7.426 1.296 RESID 21 (G): N 111.371 111.371 110.029 1.342 RESID 21 (G): CA 45.107 45.107 44.881 0.226 RESID 21 (G): H 8.667 8.667 8.450 0.217 RESID 22 (T): N 118.220 118.220 116.273 1.947 RESID 22 (T): HA 3.979 3.979 4.290 -0.311 RESID 22 (T): CA 64.367 64.367 63.500 0.867 RESID 22 (T): CB 67.783 67.783 69.298 -1.515 RESID 22 (T): H 8.784 8.784 7.929 0.855 RESID 23 (D): N 127.251 127.251 124.157 3.094 RESID 23 (D): HA 4.301 4.301 4.308 -0.007 RESID 23 (D): CA 55.427 55.427 55.102 0.325 RESID 23 (D): CB 39.039 39.039 40.757 -1.718 RESID 23 (D): H 9.376 9.376 8.832 0.544 RESID 24 (V): N 111.371 111.371 117.292 -5.921 RESID 24 (V): HA 3.560 3.560 4.400 -0.840 RESID 24 (V): CA 61.716 61.716 60.886 0.830 RESID 24 (V): CB 32.292 32.292 33.165 -0.873 RESID 24 (V): H 7.402 7.402 7.771 -0.369 RESID 25 (L): N 123.908 123.908 127.294 -3.386 RESID 25 (L): HA 4.339 4.339 4.574 -0.235 RESID 25 (L): CA 52.522 52.522 53.711 -1.189 RESID 25 (L): CB 42.442 42.442 43.496 -1.054 RESID 25 (L): H 8.328 8.328 8.819 -0.491 RESID 26 (R): N 116.626 116.626 118.930 -2.304 RESID 26 (R): HA 5.101 5.101 5.091 0.010 RESID 26 (R): CA 52.655 52.655 53.497 -0.842 RESID 26 (R): CB 31.668 31.668 31.631 0.037 RESID 26 (R): H 7.877 7.877 8.029 -0.152 RESID 27 (C): N 126.328 126.328 122.808 3.520 RESID 27 (C): HA 4.315 4.315 4.880 -0.565 RESID 27 (C): CA 60.398 60.398 58.616 1.782 RESID 27 (C): CB 30.667 30.667 28.640 2.027 RESID 27 (C): H 9.182 9.182 8.449 0.733 RESID 28 (T): N 122.470 122.470 120.631 1.839 RESID 28 (T): HA 4.166 4.166 4.280 -0.114 RESID 28 (T): CA 64.686 64.686 64.512 0.174 RESID 28 (T): CB 69.846 69.846 69.137 0.709 RESID 28 (T): H 8.956 8.956 8.936 0.020 RESID 29 (H): N 123.908 123.908 119.118 4.790 RESID 29 (H): HA 4.909 4.909 4.628 0.281 RESID 29 (H): CA 58.104 58.104 57.028 1.077 RESID 29 (H): CB 30.545 30.545 31.010 -0.465 RESID 29 (H): H 9.464 9.464 8.559 0.905 RESID 30 (C): N 119.946 119.946 115.078 4.868 RESID 30 (C): HA 4.811 4.811 4.896 -0.085 RESID 30 (C): CA 59.090 59.090 56.079 3.011 RESID 30 (C): CB 32.898 32.898 30.932 1.966 RESID 30 (C): H 8.710 8.710 7.769 0.941 RESID 31 (A): N 120.477 120.477 124.160 -3.683 RESID 31 (A): HA 4.284 4.284 4.559 -0.275 RESID 31 (A): CA 54.490 54.490 51.868 2.622 RESID 31 (A): CB 17.418 17.418 18.866 -1.448 RESID 31 (A): H 7.626 7.626 8.501 -0.875 RESID 32 (A): N 125.524 125.524 126.652 -1.128 RESID 32 (A): HA 4.246 4.246 4.536 -0.290 RESID 32 (A): CA 53.840 53.840 52.723 1.117 RESID 32 (A): CB 20.334 20.334 21.253 -0.919 RESID 32 (A): H 9.152 9.152 8.423 0.729 RESID 33 (A): N 123.257 123.257 127.950 -4.693 RESID 33 (A): HA 5.410 5.410 5.622 -0.212 RESID 33 (A): CA 49.806 49.806 50.395 -0.590 RESID 33 (A): CB 19.628 19.628 19.533 0.095 RESID 33 (A): H 8.490 8.490 8.504 -0.014 RESID 34 (F): N 118.220 118.220 119.592 -1.372 RESID 34 (F): HA 5.074 5.074 4.902 0.172 RESID 34 (F): CA 55.762 55.762 56.341 -0.579 RESID 34 (F): CB 39.222 39.222 41.166 -1.944 RESID 34 (F): H 8.948 8.948 8.312 0.636 RESID 35 (H): N 116.759 116.759 120.483 -3.724 RESID 35 (H): HA 4.886 4.886 4.953 -0.067 RESID 35 (H): CA 56.138 56.138 54.551 1.587 RESID 35 (H): CB 32.023 32.023 31.771 0.252 RESID 35 (H): H 7.932 7.932 8.307 -0.375 RESID 36 (W): N 127.649 127.649 127.264 0.385 RESID 36 (W): HA 4.438 4.438 4.623 -0.185 RESID 36 (W): CA 62.373 62.373 62.068 0.305 RESID 36 (W): CB 29.324 29.324 29.864 -0.540 RESID 36 (W): H 9.421 9.421 9.135 0.286 RESID 37 (R): N 113.040 113.040 116.386 -3.346 RESID 37 (R): HA 4.404 4.404 3.933 0.471 RESID 37 (R): CA 57.473 57.473 58.956 -1.484 RESID 37 (R): CB 29.167 29.167 29.683 -0.516 RESID 37 (R): H 9.075 9.075 8.494 0.581 RESID 38 (C): N 116.493 116.493 115.204 1.289 RESID 38 (C): HA 4.218 4.218 4.483 -0.265 RESID 38 (C): CA 62.459 62.459 60.715 1.744 RESID 38 (C): CB 29.676 29.676 26.599 3.077 RESID 38 (C): H 7.169 7.169 7.931 -0.762 RESID 39 (H): N 118.220 118.220 116.836 1.384 RESID 39 (H): HA 4.223 4.223 4.494 -0.271 RESID 39 (H): CA 58.476 58.476 58.801 -0.325 RESID 39 (H): CB 35.340 35.340 31.738 3.602 RESID 39 (H): H 7.562 7.562 7.765 -0.203 RESID 40 (F): N 117.157 117.157 117.492 -0.335 RESID 40 (F): HA 4.783 4.783 4.851 -0.068 RESID 40 (F): CA 52.659 52.659 54.643 -1.984 RESID 40 (F): CB 38.807 38.807 38.546 0.261 RESID 40 (F): H 8.282 8.282 8.226 0.056 RESID 41 (P): HA 4.487 4.487 4.522 -0.035 RESID 41 (P): CA 63.219 63.219 64.471 -1.252 RESID 41 (P): CB 32.215 32.215 32.084 0.131 RESID 42 (A): N 123.001 123.001 121.679 1.322 RESID 42 (A): HA 4.358 4.358 4.327 0.031 RESID 42 (A): CA 53.013 53.013 53.640 -0.627 RESID 42 (A): CB 18.641 18.641 18.749 -0.108 RESID 42 (A): H 8.635 8.635 8.165 0.470 RESID 43 (G): N 108.291 108.291 108.515 -0.224 RESID 43 (G): CA 45.466 45.466 44.324 1.143 RESID 43 (G): H 8.529 8.529 8.437 0.092 RESID 44 (T): N 113.961 113.961 118.333 -4.372 RESID 44 (T): HA 4.424 4.424 4.308 0.116 RESID 44 (T): CA 62.074 62.074 63.450 -1.376 RESID 44 (T): CB 70.259 70.259 68.772 1.487 RESID 44 (T): H 7.971 7.971 7.677 0.294 RESID 45 (S): N 120.467 120.467 121.878 -1.411 RESID 45 (S): HA 4.280 4.280 4.687 -0.407 RESID 45 (S): CA 58.274 58.274 57.404 0.870 RESID 45 (S): CB 63.906 63.906 64.019 -0.113 RESID 45 (S): H 8.644 8.644 8.427 0.217 RESID 46 (R): N 124.196 124.196 127.151 -2.955 RESID 46 (R): HA 3.920 3.920 3.359 0.561 RESID 46 (R): CA 53.152 53.152 54.577 -1.425 RESID 46 (R): CB 29.902 29.902 29.922 -0.020 RESID 46 (R): H 8.197 8.197 8.333 -0.136 RESID 47 (P): HA 4.298 4.298 4.445 -0.147 RESID 47 (P): CA 62.818 62.818 62.234 0.584 RESID 47 (P): CB 32.186 32.186 32.516 -0.330 RESID 48 (G): N 108.071 108.071 109.484 -1.413 RESID 48 (G): CA 45.679 45.679 45.777 -0.098 RESID 48 (G): H 8.492 8.492 8.599 -0.107 RESID 49 (T): N 111.151 111.151 113.845 -2.694 RESID 49 (T): HA 4.377 4.377 4.379 -0.002 RESID 49 (T): CA 60.690 60.690 60.768 -0.078 RESID 49 (T): CB 70.332 70.332 68.125 2.207 RESID 49 (T): H 7.669 7.669 7.650 0.019 RESID 50 (G): N 110.491 110.491 108.533 1.958 RESID 50 (G): CA 46.181 46.181 44.494 1.687 RESID 50 (G): H 8.459 8.459 7.257 1.202 RESID 51 (L): N 121.407 121.407 122.695 -1.288 RESID 51 (L): HA 4.282 4.282 4.263 0.019 RESID 51 (L): CA 56.368 56.368 55.033 1.335 RESID 51 (L): CB 42.819 42.819 42.133 0.686 RESID 51 (L): H 8.248 8.248 8.400 -0.152 RESID 52 (R): N 124.997 124.997 125.143 -0.146 RESID 52 (R): HA 5.847 5.847 4.875 0.972 RESID 52 (R): CA 54.131 54.131 54.654 -0.522 RESID 52 (R): CB 34.985 34.985 32.800 2.185 RESID 52 (R): H 8.639 8.639 8.323 0.316 RESID 53 (C): N 120.743 120.743 122.101 -1.358 RESID 53 (C): HA 3.493 3.493 4.698 -1.205 RESID 53 (C): CA 57.204 57.204 57.398 -0.195 RESID 53 (C): CB 30.779 30.779 29.748 1.031 RESID 53 (C): H 8.933 8.933 8.651 0.282 RESID 54 (R): N 121.407 121.407 121.009 0.398 RESID 54 (R): HA 3.810 3.810 4.188 -0.378 RESID 54 (R): CA 59.387 59.387 59.187 0.200 RESID 54 (R): CB 28.883 28.883 29.491 -0.608 RESID 54 (R): H 10.380 10.380 8.643 1.737 RESID 55 (S): N 117.300 117.300 113.339 3.961 RESID 55 (S): HA 4.258 4.258 4.378 -0.120 RESID 55 (S): CA 61.216 61.216 60.910 0.306 RESID 55 (S): CB 62.830 62.830 63.116 -0.286 RESID 55 (S): H 8.228 8.228 8.262 -0.034 RESID 56 (C): N 122.602 122.602 120.434 2.168 RESID 56 (C): HA 4.186 4.186 4.373 -0.187 RESID 56 (C): CA 61.242 61.242 61.093 0.149 RESID 56 (C): CB 29.916 29.916 26.468 3.448 RESID 56 (C): H 7.999 7.999 7.762 0.237 RESID 57 (S): N 115.430 115.430 115.714 -0.284 RESID 57 (S): HA 4.266 4.266 4.527 -0.261 RESID 57 (S): CA 59.992 59.992 60.040 -0.048 RESID 57 (S): CB 63.492 63.492 62.780 0.712 RESID 57 (S): H 7.938 7.938 8.226 -0.288 RESID 58 (G): N 109.391 109.391 109.980 -0.589 RESID 58 (G): CA 45.426 45.426 46.577 -1.151 RESID 58 (G): H 8.013 8.013 7.770 0.243 RESID 59 (D): N 120.345 120.345 119.714 0.631 RESID 59 (D): HA 4.591 4.591 4.674 -0.083 RESID 59 (D): CA 54.292 54.292 53.717 0.575 RESID 59 (D): CB 41.083 41.083 41.527 -0.444 RESID 59 (D): H 8.130 8.130 7.737 0.393 RESID 60 (V): N 119.548 119.548 122.077 -2.529 RESID 60 (V): HA 4.158 4.158 4.210 -0.052 RESID 60 (V): CA 61.915 61.915 61.963 -0.048 RESID 60 (V): CB 32.515 32.515 32.107 0.408 RESID 60 (V): H 8.072 8.072 7.318 0.754 RESID 61 (T): N 121.407 121.407 125.231 -3.824 RESID 61 (T): HA 4.509 4.509 4.614 -0.105 RESID 61 (T): CA 59.848 59.848 60.046 -0.198 RESID 61 (T): CB 69.602 69.602 68.801 0.801 RESID 61 (T): H 8.335 8.335 8.271 0.064 RESID 62 (P): HA 4.362 4.362 4.418 -0.056 RESID 62 (P): CA 62.903 62.903 62.760 0.143 RESID 62 (P): CB 31.949 31.949 32.379 -0.430 RESID 63 (A): N 125.923 125.923 128.054 -2.131 RESID 63 (A): HA 4.538 4.538 4.422 0.116 RESID 63 (A): CA 50.268 50.268 50.838 -0.570 RESID 63 (A): CB 17.700 17.700 19.227 -1.527 RESID 63 (A): H 8.368 8.368 8.343 0.025 RESID 64 (P): HA 4.410 4.410 4.432 -0.022 RESID 64 (P): CA 62.897 62.897 62.718 0.179 RESID 64 (P): CB 31.924 31.924 29.939 1.985 RESID 65 (V): N 120.526 120.526 121.394 -0.868 RESID 65 (V): HA 4.073 4.073 4.208 -0.135 RESID 65 (V): CA 62.326 62.326 61.404 0.922 RESID 65 (V): CB 32.080 32.080 33.274 -1.194 RESID 65 (V): H 8.270 8.270 7.992 0.278 N HA C CA CB H RESID 3 (M): 1.449 0.096 ----- -2.167 0.160 0.220 RESID 4 (E): 2.853 -0.017 ----- -0.255 0.509 -0.209 RESID 5 (G): 3.623 ----- ----- 0.914 ----- 0.833 RESID 6 (Q): 0.252 0.039 ----- -1.315 -0.299 0.595 RESID 7 (Q): 2.061 -0.212 ----- 0.409 0.236 0.467 RESID 8 (N): -0.664 -0.222 ----- 0.253 -1.405 0.141 RESID 9 (L): -3.084 -0.055 ----- 0.173 1.696 -0.446 RESID 10 (A): -1.735 0.066 ----- -0.414 -1.095 0.392 RESID 11 (P): ----- -0.043 ----- 0.529 1.879 ----- RESID 12 (G): 1.035 ----- ----- -0.265 ----- 0.299 RESID 13 (A): -2.240 -0.090 ----- 0.126 2.292 -0.504 RESID 14 (R): -1.314 -0.448 ----- -0.494 0.360 -0.012 RESID 15 (C): 1.055 -0.505 ----- -0.711 4.280 -0.823 RESID 16 (G): 1.272 ----- ----- -0.339 ----- -0.156 RESID 17 (V): 2.421 -0.013 ----- 0.653 0.823 1.011 RESID 18 (C): -1.632 0.190 ----- -1.034 1.523 -0.191 RESID 19 (G): 2.922 ----- ----- 0.801 ----- -0.734 RESID 20 (D): 4.439 0.101 ----- 0.736 0.841 1.296 RESID 21 (G): 1.342 ----- ----- 0.226 ----- 0.217 RESID 22 (T): 1.947 -0.311 ----- 0.867 -1.515 0.855 RESID 23 (D): 3.094 -0.007 ----- 0.325 -1.718 0.544 RESID 24 (V): -5.921 -0.840 ----- 0.830 -0.873 -0.369 RESID 25 (L): -3.386 -0.235 ----- -1.189 -1.054 -0.491 RESID 26 (R): -2.304 0.010 ----- -0.842 0.037 -0.152 RESID 27 (C): 3.520 -0.565 ----- 1.782 2.027 0.733 RESID 28 (T): 1.839 -0.114 ----- 0.174 0.709 0.020 RESID 29 (H): 4.790 0.281 ----- 1.077 -0.465 0.905 RESID 30 (C): 4.868 -0.085 ----- 3.011 1.966 0.941 RESID 31 (A): -3.683 -0.275 ----- 2.622 -1.448 -0.875 RESID 32 (A): -1.128 -0.290 ----- 1.117 -0.919 0.729 RESID 33 (A): -4.693 -0.212 ----- -0.590 0.095 -0.014 RESID 34 (F): -1.372 0.172 ----- -0.579 -1.944 0.636 RESID 35 (H): -3.724 -0.067 ----- 1.587 0.252 -0.375 RESID 36 (W): 0.385 -0.185 ----- 0.305 -0.540 0.286 RESID 37 (R): -3.346 0.471 ----- -1.484 -0.516 0.581 RESID 38 (C): 1.289 -0.265 ----- 1.744 3.077 -0.762 RESID 39 (H): 1.384 -0.271 ----- -0.325 3.602 -0.203 RESID 40 (F): -0.335 -0.068 ----- -1.984 0.261 0.056 RESID 41 (P): ----- -0.035 ----- -1.252 0.131 ----- RESID 42 (A): 1.322 0.031 ----- -0.627 -0.108 0.470 RESID 43 (G): -0.224 ----- ----- 1.143 ----- 0.092 RESID 44 (T): -4.372 0.116 ----- -1.376 1.487 0.294 RESID 45 (S): -1.411 -0.407 ----- 0.870 -0.113 0.217 RESID 46 (R): -2.955 0.561 ----- -1.425 -0.020 -0.136 RESID 47 (P): ----- -0.147 ----- 0.584 -0.330 ----- RESID 48 (G): -1.413 ----- ----- -0.098 ----- -0.107 RESID 49 (T): -2.694 -0.002 ----- -0.078 2.207 0.019 RESID 50 (G): 1.958 ----- ----- 1.687 ----- 1.202 RESID 51 (L): -1.288 0.019 ----- 1.335 0.686 -0.152 RESID 52 (R): -0.146 0.972 ----- -0.522 2.185 0.316 RESID 53 (C): -1.358 -1.205 ----- -0.195 1.031 0.282 RESID 54 (R): 0.398 -0.378 ----- 0.200 -0.608 1.737 RESID 55 (S): 3.961 -0.120 ----- 0.306 -0.286 -0.034 RESID 56 (C): 2.168 -0.187 ----- 0.149 3.448 0.237 RESID 57 (S): -0.284 -0.261 ----- -0.048 0.712 -0.288 RESID 58 (G): -0.589 ----- ----- -1.151 ----- 0.243 RESID 59 (D): 0.631 -0.083 ----- 0.575 -0.444 0.393 RESID 60 (V): -2.529 -0.052 ----- -0.048 0.408 0.754 RESID 61 (T): -3.824 -0.105 ----- -0.198 0.801 0.064 RESID 62 (P): ----- -0.056 ----- 0.143 -0.430 ----- RESID 63 (A): -2.131 0.116 ----- -0.570 -1.527 0.025 RESID 64 (P): ----- -0.022 ----- 0.179 1.985 ----- RESID 65 (V): -0.868 -0.135 ----- 0.922 -1.194 0.278 DATA CS_STAT_INFO N RMS: 2.599 ppm Count: 59 Average Difference: 0.213 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 72 Average Difference: 0.060 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 64 Average Difference: -0.116 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 55 Average Difference: -0.408 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 59 Average Difference: -0.199 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.145 1.543 RESID 2 (A): HA 4.298 4.298 3.927 0.371 RESID 2 (A): CA 52.710 52.710 52.363 0.347 RESID 2 (A): CB 19.235 19.235 18.704 0.531 RESID 2 (A): H 8.653 8.653 8.397 0.256 RESID 3 (M): N 119.289 119.289 116.171 3.118 RESID 3 (M): HA 4.426 4.426 4.146 0.280 RESID 3 (M): CA 55.430 55.430 56.129 -0.699 RESID 3 (M): CB 32.532 32.532 31.527 1.005 RESID 3 (M): H 8.545 8.545 8.313 0.232 RESID 4 (E): N 122.149 122.149 119.003 3.146 RESID 4 (E): HA 4.244 4.244 4.205 0.039 RESID 4 (E): CA 57.031 57.031 57.707 -0.676 RESID 4 (E): CB 30.006 30.006 29.700 0.306 RESID 4 (E): H 8.440 8.440 8.374 0.066 RESID 5 (G): N 110.051 110.051 108.309 1.742 RESID 5 (G): CA 45.408 45.408 44.306 1.102 RESID 5 (G): H 8.500 8.500 8.038 0.462 RESID 6 (Q): N 119.509 119.509 119.425 0.084 RESID 6 (Q): HA 4.286 4.286 4.087 0.199 RESID 6 (Q): CA 56.000 56.000 57.870 -1.870 RESID 6 (Q): CB 29.208 29.208 28.961 0.247 RESID 6 (Q): H 8.242 8.242 7.945 0.297 RESID 7 (Q): N 121.049 121.049 118.688 2.361 RESID 7 (Q): HA 4.261 4.261 4.532 -0.271 RESID 7 (Q): CA 56.104 56.104 54.903 1.201 RESID 7 (Q): CB 29.204 29.204 29.090 0.114 RESID 7 (Q): H 8.534 8.534 8.337 0.197 RESID 8 (N): N 119.289 119.289 123.159 -3.870 RESID 8 (N): HA 4.645 4.645 4.710 -0.065 RESID 8 (N): CA 53.107 53.107 53.316 -0.209 RESID 8 (N): CB 38.519 38.519 38.398 0.121 RESID 8 (N): H 8.486 8.486 8.669 -0.183 RESID 9 (L): N 122.204 122.204 123.712 -1.508 RESID 9 (L): HA 4.291 4.291 4.505 -0.214 RESID 9 (L): CA 54.716 54.716 54.976 -0.260 RESID 9 (L): CB 42.397 42.397 43.075 -0.678 RESID 9 (L): H 8.145 8.145 7.795 0.350 RESID 10 (A): N 126.188 126.188 129.904 -3.716 RESID 10 (A): HA 4.532 4.532 4.592 -0.060 RESID 10 (A): CA 50.337 50.337 50.696 -0.359 RESID 10 (A): CB 17.793 17.793 18.730 -0.937 RESID 10 (A): H 8.324 8.324 8.387 -0.063 RESID 11 (P): HA 4.364 4.364 4.348 0.016 RESID 11 (P): CA 63.908 63.908 63.193 0.715 RESID 11 (P): CB 31.869 31.869 32.258 -0.389 RESID 12 (G): N 108.951 108.951 105.943 3.008 RESID 12 (G): CA 45.221 45.221 44.928 0.292 RESID 12 (G): H 8.501 8.501 8.520 -0.019 RESID 13 (A): N 123.134 123.134 126.498 -3.364 RESID 13 (A): HA 4.234 4.234 4.613 -0.379 RESID 13 (A): CA 52.109 52.109 51.276 0.833 RESID 13 (A): CB 19.525 19.525 18.624 0.901 RESID 13 (A): H 7.957 7.957 7.871 0.086 RESID 14 (R): N 116.759 116.759 121.489 -4.730 RESID 14 (R): HA 4.119 4.119 4.533 -0.414 RESID 14 (R): CA 53.810 53.810 55.671 -1.861 RESID 14 (R): CB 32.453 32.453 33.878 -1.425 RESID 14 (R): H 7.990 7.990 8.023 -0.033 RESID 15 (C): N 123.688 123.688 126.716 -3.028 RESID 15 (C): HA 4.017 4.017 4.976 -0.959 RESID 15 (C): CA 59.110 59.110 57.697 1.413 RESID 15 (C): CB 31.057 31.057 27.213 3.844 RESID 15 (C): H 7.646 7.646 8.513 -0.867 RESID 16 (G): N 117.749 117.749 115.948 1.801 RESID 16 (G): CA 46.785 46.785 46.776 0.008 RESID 16 (G): H 8.916 8.916 9.116 -0.200 RESID 17 (V): N 122.602 122.602 119.924 2.678 RESID 17 (V): HA 4.014 4.014 4.003 0.011 RESID 17 (V): CA 65.031 65.031 63.851 1.180 RESID 17 (V): CB 32.840 32.840 31.841 0.999 RESID 17 (V): H 8.856 8.856 8.031 0.825 RESID 18 (C): N 115.430 115.430 112.497 2.933 RESID 18 (C): HA 4.926 4.926 4.815 0.111 RESID 18 (C): CA 58.179 58.179 58.833 -0.654 RESID 18 (C): CB 31.611 31.611 31.067 0.544 RESID 18 (C): H 7.758 7.758 7.857 -0.099 RESID 19 (G): N 113.040 113.040 111.772 1.268 RESID 19 (G): CA 46.357 46.357 44.997 1.360 RESID 19 (G): H 8.029 8.029 8.724 -0.695 RESID 20 (D): N 123.399 123.399 120.856 2.543 RESID 20 (D): HA 5.007 5.007 4.912 0.096 RESID 20 (D): CA 53.514 53.514 52.783 0.730 RESID 20 (D): CB 44.542 44.542 43.203 1.339 RESID 20 (D): H 8.722 8.722 7.728 0.994 RESID 21 (G): N 111.371 111.371 109.016 2.355 RESID 21 (G): CA 45.107 45.107 44.595 0.512 RESID 21 (G): H 8.667 8.667 8.537 0.130 RESID 22 (T): N 118.220 118.220 115.589 2.631 RESID 22 (T): HA 3.979 3.979 4.366 -0.387 RESID 22 (T): CA 64.367 64.367 62.543 1.824 RESID 22 (T): CB 67.783 67.783 69.503 -1.720 RESID 22 (T): H 8.784 8.784 7.960 0.824 RESID 23 (D): N 127.251 127.251 125.044 2.207 RESID 23 (D): HA 4.301 4.301 4.336 -0.035 RESID 23 (D): CA 55.427 55.427 55.116 0.311 RESID 23 (D): CB 39.039 39.039 40.496 -1.457 RESID 23 (D): H 9.376 9.376 8.788 0.588 RESID 24 (V): N 111.371 111.371 117.917 -6.546 RESID 24 (V): HA 3.560 3.560 4.212 -0.652 RESID 24 (V): CA 61.716 61.716 61.408 0.308 RESID 24 (V): CB 32.292 32.292 32.660 -0.368 RESID 24 (V): H 7.402 7.402 8.097 -0.695 RESID 25 (L): N 123.908 123.908 129.001 -5.093 RESID 25 (L): HA 4.339 4.339 4.369 -0.030 RESID 25 (L): CA 52.522 52.522 54.537 -2.015 RESID 25 (L): CB 42.442 42.442 42.601 -0.159 RESID 25 (L): H 8.328 8.328 8.651 -0.323 RESID 26 (R): N 116.626 116.626 119.934 -3.308 RESID 26 (R): HA 5.101 5.101 5.290 -0.190 RESID 26 (R): CA 52.655 52.655 53.438 -0.783 RESID 26 (R): CB 31.668 31.668 31.090 0.578 RESID 26 (R): H 7.877 7.877 8.008 -0.131 RESID 27 (C): N 126.328 126.328 124.466 1.862 RESID 27 (C): HA 4.315 4.315 4.802 -0.487 RESID 27 (C): CA 60.398 60.398 59.352 1.046 RESID 27 (C): CB 30.667 30.667 28.770 1.897 RESID 27 (C): H 9.182 9.182 8.372 0.810 RESID 28 (T): N 122.470 122.470 121.448 1.022 RESID 28 (T): HA 4.166 4.166 4.439 -0.273 RESID 28 (T): CA 64.686 64.686 64.122 0.564 RESID 28 (T): CB 69.846 69.846 69.147 0.699 RESID 28 (T): H 8.956 8.956 9.130 -0.174 RESID 29 (H): N 123.908 123.908 119.219 4.689 RESID 29 (H): HA 4.909 4.909 4.613 0.296 RESID 29 (H): CA 58.104 58.104 57.147 0.957 RESID 29 (H): CB 30.545 30.545 31.037 -0.492 RESID 29 (H): H 9.464 9.464 8.435 1.029 RESID 30 (C): N 119.946 119.946 114.809 5.137 RESID 30 (C): HA 4.811 4.811 4.765 0.046 RESID 30 (C): CA 59.090 59.090 56.698 2.392 RESID 30 (C): CB 32.898 32.898 30.565 2.333 RESID 30 (C): H 8.710 8.710 7.804 0.906 RESID 31 (A): N 120.477 120.477 124.652 -4.175 RESID 31 (A): HA 4.284 4.284 4.498 -0.214 RESID 31 (A): CA 54.490 54.490 51.811 2.679 RESID 31 (A): CB 17.418 17.418 18.986 -1.568 RESID 31 (A): H 7.626 7.626 8.326 -0.700 RESID 32 (A): N 125.524 125.524 125.987 -0.463 RESID 32 (A): HA 4.246 4.246 4.530 -0.284 RESID 32 (A): CA 53.840 53.840 52.383 1.458 RESID 32 (A): CB 20.334 20.334 22.167 -1.833 RESID 32 (A): H 9.152 9.152 8.307 0.845 RESID 33 (A): N 123.257 123.257 127.316 -4.059 RESID 33 (A): HA 5.410 5.410 5.766 -0.356 RESID 33 (A): CA 49.806 49.806 50.035 -0.229 RESID 33 (A): CB 19.628 19.628 20.111 -0.483 RESID 33 (A): H 8.490 8.490 8.712 -0.222 RESID 34 (F): N 118.220 118.220 120.325 -2.105 RESID 34 (F): HA 5.074 5.074 4.833 0.241 RESID 34 (F): CA 55.762 55.762 56.303 -0.541 RESID 34 (F): CB 39.222 39.222 40.863 -1.641 RESID 34 (F): H 8.948 8.948 8.245 0.703 RESID 35 (H): N 116.759 116.759 120.116 -3.357 RESID 35 (H): HA 4.886 4.886 4.848 0.038 RESID 35 (H): CA 56.138 56.138 54.497 1.641 RESID 35 (H): CB 32.023 32.023 31.946 0.077 RESID 35 (H): H 7.932 7.932 7.966 -0.034 RESID 36 (W): N 127.649 127.649 127.263 0.386 RESID 36 (W): HA 4.438 4.438 4.593 -0.155 RESID 36 (W): CA 62.373 62.373 62.519 -0.146 RESID 36 (W): CB 29.324 29.324 29.943 -0.619 RESID 36 (W): H 9.421 9.421 9.011 0.410 RESID 37 (R): N 113.040 113.040 116.213 -3.173 RESID 37 (R): HA 4.404 4.404 4.383 0.021 RESID 37 (R): CA 57.473 57.473 58.833 -1.360 RESID 37 (R): CB 29.167 29.167 29.567 -0.400 RESID 37 (R): H 9.075 9.075 8.503 0.572 RESID 38 (C): N 116.493 116.493 114.819 1.674 RESID 38 (C): HA 4.218 4.218 4.436 -0.218 RESID 38 (C): CA 62.459 62.459 60.126 2.333 RESID 38 (C): CB 29.676 29.676 26.158 3.518 RESID 38 (C): H 7.169 7.169 7.860 -0.691 RESID 39 (H): N 118.220 118.220 116.633 1.587 RESID 39 (H): HA 4.223 4.223 4.287 -0.064 RESID 39 (H): CA 58.476 58.476 57.067 1.409 RESID 39 (H): CB 35.340 35.340 30.895 4.445 RESID 39 (H): H 7.562 7.562 7.534 0.028 RESID 40 (F): N 117.157 117.157 117.463 -0.306 RESID 40 (F): HA 4.783 4.783 4.817 -0.034 RESID 40 (F): CA 52.659 52.659 55.209 -2.550 RESID 40 (F): CB 38.807 38.807 39.217 -0.410 RESID 40 (F): H 8.282 8.282 8.384 -0.102 RESID 41 (P): HA 4.487 4.487 4.548 -0.061 RESID 41 (P): CA 63.219 63.219 62.714 0.505 RESID 41 (P): CB 32.215 32.215 32.521 -0.306 RESID 42 (A): N 123.001 123.001 122.769 0.232 RESID 42 (A): HA 4.358 4.358 4.247 0.111 RESID 42 (A): CA 53.013 53.013 54.247 -1.234 RESID 42 (A): CB 18.641 18.641 18.769 -0.128 RESID 42 (A): H 8.635 8.635 8.550 0.085 RESID 43 (G): N 108.291 108.291 104.861 3.430 RESID 43 (G): CA 45.466 45.466 45.030 0.436 RESID 43 (G): H 8.529 8.529 8.202 0.327 RESID 44 (T): N 113.961 113.961 119.865 -5.904 RESID 44 (T): HA 4.424 4.424 4.526 -0.102 RESID 44 (T): CA 62.074 62.074 62.210 -0.136 RESID 44 (T): CB 70.259 70.259 69.574 0.685 RESID 44 (T): H 7.971 7.971 7.955 0.016 RESID 45 (S): N 120.467 120.467 121.260 -0.793 RESID 45 (S): HA 4.280 4.280 4.584 -0.304 RESID 45 (S): CA 58.274 58.274 57.730 0.544 RESID 45 (S): CB 63.906 63.906 64.229 -0.323 RESID 45 (S): H 8.644 8.644 8.653 -0.009 RESID 46 (R): N 124.196 124.196 124.723 -0.527 RESID 46 (R): HA 3.920 3.920 3.085 0.835 RESID 46 (R): CA 53.152 53.152 53.494 -0.342 RESID 46 (R): CB 29.902 29.902 29.735 0.167 RESID 46 (R): H 8.197 8.197 8.242 -0.045 RESID 47 (P): HA 4.298 4.298 4.400 -0.102 RESID 47 (P): CA 62.818 62.818 62.217 0.601 RESID 47 (P): CB 32.186 32.186 32.258 -0.072 RESID 48 (G): N 108.071 108.071 110.140 -2.069 RESID 48 (G): CA 45.679 45.679 45.869 -0.190 RESID 48 (G): H 8.492 8.492 8.587 -0.095 RESID 49 (T): N 111.151 111.151 112.500 -1.349 RESID 49 (T): HA 4.377 4.377 4.432 -0.055 RESID 49 (T): CA 60.690 60.690 60.690 -0.000 RESID 49 (T): CB 70.332 70.332 68.575 1.757 RESID 49 (T): H 7.669 7.669 7.720 -0.051 RESID 50 (G): N 110.491 110.491 111.057 -0.566 RESID 50 (G): CA 46.181 46.181 44.550 1.631 RESID 50 (G): H 8.459 8.459 7.976 0.483 RESID 51 (L): N 121.407 121.407 121.442 -0.035 RESID 51 (L): HA 4.282 4.282 4.347 -0.065 RESID 51 (L): CA 56.368 56.368 55.446 0.922 RESID 51 (L): CB 42.819 42.819 42.341 0.478 RESID 51 (L): H 8.248 8.248 8.222 0.026 RESID 52 (R): N 124.997 124.997 126.001 -1.004 RESID 52 (R): HA 5.847 5.847 4.810 1.037 RESID 52 (R): CA 54.131 54.131 54.784 -0.653 RESID 52 (R): CB 34.985 34.985 33.138 1.847 RESID 52 (R): H 8.639 8.639 8.458 0.181 RESID 53 (C): N 120.743 120.743 121.859 -1.116 RESID 53 (C): HA 3.493 3.493 4.112 -0.619 RESID 53 (C): CA 57.204 57.204 57.335 -0.131 RESID 53 (C): CB 30.779 30.779 29.188 1.591 RESID 53 (C): H 8.933 8.933 8.563 0.370 RESID 54 (R): N 121.407 121.407 120.108 1.299 RESID 54 (R): HA 3.810 3.810 4.028 -0.218 RESID 54 (R): CA 59.387 59.387 59.737 -0.350 RESID 54 (R): CB 28.883 28.883 30.157 -1.274 RESID 54 (R): H 10.380 10.380 8.538 1.842 RESID 55 (S): N 117.300 117.300 114.269 3.031 RESID 55 (S): HA 4.258 4.258 4.318 -0.060 RESID 55 (S): CA 61.216 61.216 61.241 -0.025 RESID 55 (S): CB 62.830 62.830 63.066 -0.236 RESID 55 (S): H 8.228 8.228 7.947 0.281 RESID 56 (C): N 122.602 122.602 120.453 2.149 RESID 56 (C): HA 4.186 4.186 4.419 -0.233 RESID 56 (C): CA 61.242 61.242 61.556 -0.314 RESID 56 (C): CB 29.916 29.916 25.970 3.946 RESID 56 (C): H 7.999 7.999 7.780 0.219 RESID 57 (S): N 115.430 115.430 114.700 0.730 RESID 57 (S): HA 4.266 4.266 4.376 -0.110 RESID 57 (S): CA 59.992 59.992 58.964 1.028 RESID 57 (S): CB 63.492 63.492 62.855 0.637 RESID 57 (S): H 7.938 7.938 8.037 -0.099 RESID 58 (G): N 109.391 109.391 110.135 -0.744 RESID 58 (G): CA 45.426 45.426 45.096 0.330 RESID 58 (G): H 8.013 8.013 7.726 0.287 RESID 59 (D): N 120.345 120.345 121.699 -1.354 RESID 59 (D): HA 4.591 4.591 4.720 -0.129 RESID 59 (D): CA 54.292 54.292 55.262 -0.970 RESID 59 (D): CB 41.083 41.083 41.213 -0.130 RESID 59 (D): H 8.130 8.130 8.222 -0.092 RESID 60 (V): N 119.548 119.548 118.576 0.972 RESID 60 (V): HA 4.158 4.158 4.398 -0.240 RESID 60 (V): CA 61.915 61.915 61.702 0.213 RESID 60 (V): CB 32.515 32.515 29.066 3.449 RESID 60 (V): H 8.072 8.072 7.696 0.376 RESID 61 (T): N 121.407 121.407 121.346 0.061 RESID 61 (T): HA 4.509 4.509 4.669 -0.160 RESID 61 (T): CA 59.848 59.848 60.213 -0.365 RESID 61 (T): CB 69.602 69.602 69.460 0.142 RESID 61 (T): H 8.335 8.335 7.578 0.757 RESID 62 (P): HA 4.362 4.362 4.378 -0.016 RESID 62 (P): CA 62.903 62.903 62.754 0.149 RESID 62 (P): CB 31.949 31.949 32.297 -0.348 RESID 63 (A): N 125.923 125.923 126.606 -0.683 RESID 63 (A): HA 4.538 4.538 4.392 0.146 RESID 63 (A): CA 50.268 50.268 50.864 -0.596 RESID 63 (A): CB 17.700 17.700 19.081 -1.381 RESID 63 (A): H 8.368 8.368 8.203 0.165 RESID 64 (P): HA 4.410 4.410 4.397 0.013 RESID 64 (P): CA 62.897 62.897 63.291 -0.394 RESID 64 (P): CB 31.924 31.924 31.476 0.448 RESID 65 (V): N 120.526 120.526 122.251 -1.725 RESID 65 (V): HA 4.073 4.073 4.377 -0.304 RESID 65 (V): CA 62.326 62.326 61.647 0.679 RESID 65 (V): CB 32.080 32.080 33.954 -1.874 RESID 65 (V): H 8.270 8.270 8.263 0.007 N HA C CA CB H RESID 3 (M): 3.118 0.280 ----- -0.699 1.005 0.232 RESID 4 (E): 3.146 0.039 ----- -0.676 0.306 0.066 RESID 5 (G): 1.742 ----- ----- 1.102 ----- 0.462 RESID 6 (Q): 0.084 0.199 ----- -1.870 0.247 0.297 RESID 7 (Q): 2.361 -0.271 ----- 1.201 0.114 0.197 RESID 8 (N): -3.870 -0.065 ----- -0.209 0.121 -0.183 RESID 9 (L): -1.508 -0.214 ----- -0.260 -0.678 0.350 RESID 10 (A): -3.716 -0.060 ----- -0.359 -0.937 -0.063 RESID 11 (P): ----- 0.016 ----- 0.715 -0.389 ----- RESID 12 (G): 3.008 ----- ----- 0.292 ----- -0.019 RESID 13 (A): -3.364 -0.379 ----- 0.833 0.901 0.086 RESID 14 (R): -4.730 -0.414 ----- -1.861 -1.425 -0.033 RESID 15 (C): -3.028 -0.959 ----- 1.413 3.844 -0.867 RESID 16 (G): 1.801 ----- ----- 0.008 ----- -0.200 RESID 17 (V): 2.678 0.011 ----- 1.180 0.999 0.825 RESID 18 (C): 2.933 0.111 ----- -0.654 0.544 -0.099 RESID 19 (G): 1.268 ----- ----- 1.360 ----- -0.695 RESID 20 (D): 2.543 0.096 ----- 0.730 1.339 0.994 RESID 21 (G): 2.355 ----- ----- 0.512 ----- 0.130 RESID 22 (T): 2.631 -0.387 ----- 1.824 -1.720 0.824 RESID 23 (D): 2.207 -0.035 ----- 0.311 -1.457 0.588 RESID 24 (V): -6.546 -0.652 ----- 0.308 -0.368 -0.695 RESID 25 (L): -5.093 -0.030 ----- -2.015 -0.159 -0.323 RESID 26 (R): -3.308 -0.190 ----- -0.783 0.578 -0.131 RESID 27 (C): 1.862 -0.487 ----- 1.046 1.897 0.810 RESID 28 (T): 1.022 -0.273 ----- 0.564 0.699 -0.174 RESID 29 (H): 4.689 0.296 ----- 0.957 -0.492 1.029 RESID 30 (C): 5.137 0.046 ----- 2.392 2.333 0.906 RESID 31 (A): -4.175 -0.214 ----- 2.679 -1.568 -0.700 RESID 32 (A): -0.463 -0.284 ----- 1.458 -1.833 0.845 RESID 33 (A): -4.059 -0.356 ----- -0.229 -0.483 -0.222 RESID 34 (F): -2.105 0.241 ----- -0.541 -1.641 0.703 RESID 35 (H): -3.357 0.038 ----- 1.641 0.077 -0.034 RESID 36 (W): 0.386 -0.155 ----- -0.146 -0.619 0.410 RESID 37 (R): -3.173 0.021 ----- -1.360 -0.400 0.572 RESID 38 (C): 1.674 -0.218 ----- 2.333 3.518 -0.691 RESID 39 (H): 1.587 -0.064 ----- 1.409 4.445 0.028 RESID 40 (F): -0.306 -0.034 ----- -2.550 -0.410 -0.102 RESID 41 (P): ----- -0.061 ----- 0.505 -0.306 ----- RESID 42 (A): 0.232 0.111 ----- -1.234 -0.128 0.085 RESID 43 (G): 3.430 ----- ----- 0.436 ----- 0.327 RESID 44 (T): -5.904 -0.102 ----- -0.136 0.685 0.016 RESID 45 (S): -0.793 -0.304 ----- 0.544 -0.323 -0.009 RESID 46 (R): -0.527 0.835 ----- -0.342 0.167 -0.045 RESID 47 (P): ----- -0.102 ----- 0.601 -0.072 ----- RESID 48 (G): -2.069 ----- ----- -0.190 ----- -0.095 RESID 49 (T): -1.349 -0.055 ----- -0.000 1.757 -0.051 RESID 50 (G): -0.566 ----- ----- 1.631 ----- 0.483 RESID 51 (L): -0.035 -0.065 ----- 0.922 0.478 0.026 RESID 52 (R): -1.004 1.037 ----- -0.653 1.847 0.181 RESID 53 (C): -1.116 -0.619 ----- -0.131 1.591 0.370 RESID 54 (R): 1.299 -0.218 ----- -0.350 -1.274 1.842 RESID 55 (S): 3.031 -0.060 ----- -0.025 -0.236 0.281 RESID 56 (C): 2.149 -0.233 ----- -0.314 3.946 0.219 RESID 57 (S): 0.730 -0.110 ----- 1.028 0.637 -0.099 RESID 58 (G): -0.744 ----- ----- 0.330 ----- 0.287 RESID 59 (D): -1.354 -0.129 ----- -0.970 -0.130 -0.092 RESID 60 (V): 0.972 -0.240 ----- 0.213 3.449 0.376 RESID 61 (T): 0.061 -0.160 ----- -0.365 0.142 0.757 RESID 62 (P): ----- -0.016 ----- 0.149 -0.348 ----- RESID 63 (A): -0.683 0.146 ----- -0.596 -1.381 0.165 RESID 64 (P): ----- 0.013 ----- -0.394 0.448 ----- RESID 65 (V): -1.725 -0.304 ----- 0.679 -1.874 0.007 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 59 Average Difference: 0.152 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 72 Average Difference: 0.047 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 64 Average Difference: -0.215 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.513 ppm Count: 55 Average Difference: -0.327 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 59 Average Difference: -0.176 +/- 0.484 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 125.302 -1.614 RESID 2 (A): HA 4.298 4.298 4.360 -0.062 RESID 2 (A): CA 52.710 52.710 52.791 -0.081 RESID 2 (A): CB 19.235 19.235 19.017 0.218 RESID 2 (A): H 8.653 8.653 8.543 0.110 RESID 3 (M): N 119.289 119.289 119.202 0.087 RESID 3 (M): HA 4.426 4.426 4.666 -0.240 RESID 3 (M): CA 55.430 55.430 55.157 0.273 RESID 3 (M): CB 32.532 32.532 33.368 -0.836 RESID 3 (M): H 8.545 8.545 7.665 0.880 RESID 4 (E): N 122.149 122.149 121.165 0.984 RESID 4 (E): HA 4.244 4.244 4.516 -0.272 RESID 4 (E): CA 57.031 57.031 55.575 1.456 RESID 4 (E): CB 30.006 30.006 30.248 -0.242 RESID 4 (E): H 8.440 8.440 7.689 0.751 RESID 5 (G): N 110.051 110.051 113.825 -3.774 RESID 5 (G): CA 45.408 45.408 45.189 0.219 RESID 5 (G): H 8.500 8.500 8.471 0.029 RESID 6 (Q): N 119.509 119.509 119.361 0.148 RESID 6 (Q): HA 4.286 4.286 4.439 -0.153 RESID 6 (Q): CA 56.000 56.000 57.537 -1.537 RESID 6 (Q): CB 29.208 29.208 29.887 -0.679 RESID 6 (Q): H 8.242 8.242 8.455 -0.213 RESID 7 (Q): N 121.049 121.049 116.379 4.670 RESID 7 (Q): HA 4.261 4.261 4.278 -0.017 RESID 7 (Q): CA 56.104 56.104 56.087 0.017 RESID 7 (Q): CB 29.204 29.204 29.457 -0.253 RESID 7 (Q): H 8.534 8.534 8.489 0.045 RESID 8 (N): N 119.289 119.289 118.226 1.063 RESID 8 (N): HA 4.645 4.645 4.689 -0.044 RESID 8 (N): CA 53.107 53.107 52.903 0.204 RESID 8 (N): CB 38.519 38.519 38.957 -0.438 RESID 8 (N): H 8.486 8.486 7.780 0.706 RESID 9 (L): N 122.204 122.204 126.205 -4.001 RESID 9 (L): HA 4.291 4.291 4.310 -0.019 RESID 9 (L): CA 54.716 54.716 54.450 0.266 RESID 9 (L): CB 42.397 42.397 41.516 0.881 RESID 9 (L): H 8.145 8.145 8.503 -0.358 RESID 10 (A): N 126.188 126.188 129.144 -2.956 RESID 10 (A): HA 4.532 4.532 4.521 0.011 RESID 10 (A): CA 50.337 50.337 50.131 0.206 RESID 10 (A): CB 17.793 17.793 18.498 -0.705 RESID 10 (A): H 8.324 8.324 8.261 0.063 RESID 11 (P): HA 4.364 4.364 4.265 0.099 RESID 11 (P): CA 63.908 63.908 63.636 0.272 RESID 11 (P): CB 31.869 31.869 31.201 0.668 RESID 12 (G): N 108.951 108.951 112.335 -3.384 RESID 12 (G): CA 45.221 45.221 44.647 0.574 RESID 12 (G): H 8.501 8.501 8.201 0.300 RESID 13 (A): N 123.134 123.134 125.815 -2.681 RESID 13 (A): HA 4.234 4.234 4.480 -0.246 RESID 13 (A): CA 52.109 52.109 51.935 0.173 RESID 13 (A): CB 19.525 19.525 18.402 1.123 RESID 13 (A): H 7.957 7.957 8.434 -0.477 RESID 14 (R): N 116.759 116.759 119.642 -2.883 RESID 14 (R): HA 4.119 4.119 4.507 -0.388 RESID 14 (R): CA 53.810 53.810 54.879 -1.069 RESID 14 (R): CB 32.453 32.453 34.656 -2.203 RESID 14 (R): H 7.990 7.990 7.834 0.156 RESID 15 (C): N 123.688 123.688 123.152 0.536 RESID 15 (C): HA 4.017 4.017 4.466 -0.449 RESID 15 (C): CA 59.110 59.110 59.539 -0.429 RESID 15 (C): CB 31.057 31.057 26.859 4.198 RESID 15 (C): H 7.646 7.646 8.644 -0.998 RESID 16 (G): N 117.749 117.749 116.354 1.395 RESID 16 (G): CA 46.785 46.785 47.355 -0.570 RESID 16 (G): H 8.916 8.916 9.142 -0.226 RESID 17 (V): N 122.602 122.602 120.497 2.105 RESID 17 (V): HA 4.014 4.014 3.977 0.037 RESID 17 (V): CA 65.031 65.031 64.520 0.511 RESID 17 (V): CB 32.840 32.840 31.985 0.855 RESID 17 (V): H 8.856 8.856 8.012 0.844 RESID 18 (C): N 115.430 115.430 115.999 -0.569 RESID 18 (C): HA 4.926 4.926 4.785 0.141 RESID 18 (C): CA 58.179 58.179 58.880 -0.701 RESID 18 (C): CB 31.611 31.611 29.206 2.405 RESID 18 (C): H 7.758 7.758 7.845 -0.087 RESID 19 (G): N 113.040 113.040 110.774 2.266 RESID 19 (G): CA 46.357 46.357 45.766 0.591 RESID 19 (G): H 8.029 8.029 8.684 -0.655 RESID 20 (D): N 123.399 123.399 118.310 5.089 RESID 20 (D): HA 5.007 5.007 4.816 0.191 RESID 20 (D): CA 53.514 53.514 53.193 0.321 RESID 20 (D): CB 44.542 44.542 43.944 0.598 RESID 20 (D): H 8.722 8.722 7.536 1.186 RESID 21 (G): N 111.371 111.371 108.912 2.459 RESID 21 (G): CA 45.107 45.107 44.512 0.595 RESID 21 (G): H 8.667 8.667 8.550 0.117 RESID 22 (T): N 118.220 118.220 118.658 -0.438 RESID 22 (T): HA 3.979 3.979 4.346 -0.367 RESID 22 (T): CA 64.367 64.367 63.973 0.394 RESID 22 (T): CB 67.783 67.783 69.399 -1.616 RESID 22 (T): H 8.784 8.784 8.603 0.181 RESID 23 (D): N 127.251 127.251 122.859 4.392 RESID 23 (D): HA 4.301 4.301 4.238 0.063 RESID 23 (D): CA 55.427 55.427 55.073 0.354 RESID 23 (D): CB 39.039 39.039 40.027 -0.988 RESID 23 (D): H 9.376 9.376 8.913 0.463 RESID 24 (V): N 111.371 111.371 118.171 -6.800 RESID 24 (V): HA 3.560 3.560 4.318 -0.758 RESID 24 (V): CA 61.716 61.716 61.927 -0.211 RESID 24 (V): CB 32.292 32.292 33.618 -1.326 RESID 24 (V): H 7.402 7.402 7.808 -0.406 RESID 25 (L): N 123.908 123.908 127.960 -4.052 RESID 25 (L): HA 4.339 4.339 4.577 -0.238 RESID 25 (L): CA 52.522 52.522 53.594 -1.073 RESID 25 (L): CB 42.442 42.442 43.464 -1.022 RESID 25 (L): H 8.328 8.328 8.640 -0.312 RESID 26 (R): N 116.626 116.626 121.098 -4.472 RESID 26 (R): HA 5.101 5.101 5.163 -0.062 RESID 26 (R): CA 52.655 52.655 54.669 -2.014 RESID 26 (R): CB 31.668 31.668 31.330 0.338 RESID 26 (R): H 7.877 7.877 8.122 -0.245 RESID 27 (C): N 126.328 126.328 125.807 0.521 RESID 27 (C): HA 4.315 4.315 4.752 -0.437 RESID 27 (C): CA 60.398 60.398 58.940 1.458 RESID 27 (C): CB 30.667 30.667 29.051 1.616 RESID 27 (C): H 9.182 9.182 8.428 0.754 RESID 28 (T): N 122.470 122.470 121.016 1.454 RESID 28 (T): HA 4.166 4.166 4.352 -0.186 RESID 28 (T): CA 64.686 64.686 64.271 0.415 RESID 28 (T): CB 69.846 69.846 69.337 0.509 RESID 28 (T): H 8.956 8.956 9.103 -0.147 RESID 29 (H): N 123.908 123.908 120.435 3.473 RESID 29 (H): HA 4.909 4.909 4.635 0.274 RESID 29 (H): CA 58.104 58.104 56.952 1.153 RESID 29 (H): CB 30.545 30.545 30.965 -0.420 RESID 29 (H): H 9.464 9.464 8.474 0.990 RESID 30 (C): N 119.946 119.946 114.972 4.974 RESID 30 (C): HA 4.811 4.811 4.601 0.210 RESID 30 (C): CA 59.090 59.090 56.487 2.603 RESID 30 (C): CB 32.898 32.898 30.565 2.333 RESID 30 (C): H 8.710 8.710 7.615 1.095 RESID 31 (A): N 120.477 120.477 124.401 -3.924 RESID 31 (A): HA 4.284 4.284 4.575 -0.291 RESID 31 (A): CA 54.490 54.490 51.485 3.005 RESID 31 (A): CB 17.418 17.418 19.657 -2.239 RESID 31 (A): H 7.626 7.626 8.621 -0.995 RESID 32 (A): N 125.524 125.524 125.707 -0.183 RESID 32 (A): HA 4.246 4.246 4.711 -0.465 RESID 32 (A): CA 53.840 53.840 52.245 1.595 RESID 32 (A): CB 20.334 20.334 21.801 -1.467 RESID 32 (A): H 9.152 9.152 8.333 0.819 RESID 33 (A): N 123.257 123.257 125.503 -2.246 RESID 33 (A): HA 5.410 5.410 5.819 -0.409 RESID 33 (A): CA 49.806 49.806 50.316 -0.510 RESID 33 (A): CB 19.628 19.628 20.474 -0.846 RESID 33 (A): H 8.490 8.490 8.646 -0.156 RESID 34 (F): N 118.220 118.220 119.078 -0.858 RESID 34 (F): HA 5.074 5.074 4.867 0.207 RESID 34 (F): CA 55.762 55.762 56.231 -0.469 RESID 34 (F): CB 39.222 39.222 40.957 -1.735 RESID 34 (F): H 8.948 8.948 8.358 0.590 RESID 35 (H): N 116.759 116.759 120.729 -3.970 RESID 35 (H): HA 4.886 4.886 4.811 0.075 RESID 35 (H): CA 56.138 56.138 54.563 1.575 RESID 35 (H): CB 32.023 32.023 31.124 0.899 RESID 35 (H): H 7.932 7.932 8.355 -0.423 RESID 36 (W): N 127.649 127.649 127.807 -0.158 RESID 36 (W): HA 4.438 4.438 4.644 -0.206 RESID 36 (W): CA 62.373 62.373 62.038 0.335 RESID 36 (W): CB 29.324 29.324 29.823 -0.499 RESID 36 (W): H 9.421 9.421 9.059 0.362 RESID 37 (R): N 113.040 113.040 116.528 -3.488 RESID 37 (R): HA 4.404 4.404 4.589 -0.185 RESID 37 (R): CA 57.473 57.473 57.906 -0.433 RESID 37 (R): CB 29.167 29.167 29.140 0.027 RESID 37 (R): H 9.075 9.075 8.531 0.544 RESID 38 (C): N 116.493 116.493 116.264 0.229 RESID 38 (C): HA 4.218 4.218 4.573 -0.355 RESID 38 (C): CA 62.459 62.459 60.233 2.226 RESID 38 (C): CB 29.676 29.676 26.671 3.005 RESID 38 (C): H 7.169 7.169 7.987 -0.818 RESID 39 (H): N 118.220 118.220 116.846 1.374 RESID 39 (H): HA 4.223 4.223 4.300 -0.077 RESID 39 (H): CA 58.476 58.476 57.527 0.949 RESID 39 (H): CB 35.340 35.340 31.006 4.334 RESID 39 (H): H 7.562 7.562 7.606 -0.044 RESID 40 (F): N 117.157 117.157 117.327 -0.170 RESID 40 (F): HA 4.783 4.783 4.811 -0.028 RESID 40 (F): CA 52.659 52.659 55.292 -2.634 RESID 40 (F): CB 38.807 38.807 39.725 -0.918 RESID 40 (F): H 8.282 8.282 8.366 -0.084 RESID 41 (P): HA 4.487 4.487 4.639 -0.152 RESID 41 (P): CA 63.219 63.219 62.472 0.747 RESID 41 (P): CB 32.215 32.215 32.719 -0.504 RESID 42 (A): N 123.001 123.001 121.678 1.323 RESID 42 (A): HA 4.358 4.358 4.215 0.143 RESID 42 (A): CA 53.013 53.013 54.570 -1.557 RESID 42 (A): CB 18.641 18.641 18.659 -0.018 RESID 42 (A): H 8.635 8.635 8.490 0.145 RESID 43 (G): N 108.291 108.291 104.769 3.522 RESID 43 (G): CA 45.466 45.466 45.556 -0.090 RESID 43 (G): H 8.529 8.529 8.399 0.130 RESID 44 (T): N 113.961 113.961 118.520 -4.559 RESID 44 (T): HA 4.424 4.424 4.567 -0.143 RESID 44 (T): CA 62.074 62.074 62.683 -0.609 RESID 44 (T): CB 70.259 70.259 70.219 0.040 RESID 44 (T): H 7.971 7.971 7.561 0.410 RESID 45 (S): N 120.467 120.467 119.578 0.889 RESID 45 (S): HA 4.280 4.280 4.622 -0.342 RESID 45 (S): CA 58.274 58.274 57.302 0.972 RESID 45 (S): CB 63.906 63.906 64.255 -0.349 RESID 45 (S): H 8.644 8.644 8.629 0.015 RESID 46 (R): N 124.196 124.196 125.553 -1.357 RESID 46 (R): HA 3.920 3.920 3.498 0.422 RESID 46 (R): CA 53.152 53.152 53.393 -0.241 RESID 46 (R): CB 29.902 29.902 30.243 -0.341 RESID 46 (R): H 8.197 8.197 8.270 -0.073 RESID 47 (P): HA 4.298 4.298 4.447 -0.149 RESID 47 (P): CA 62.818 62.818 62.134 0.684 RESID 47 (P): CB 32.186 32.186 32.418 -0.232 RESID 48 (G): N 108.071 108.071 109.749 -1.678 RESID 48 (G): CA 45.679 45.679 46.394 -0.715 RESID 48 (G): H 8.492 8.492 8.604 -0.112 RESID 49 (T): N 111.151 111.151 109.867 1.284 RESID 49 (T): HA 4.377 4.377 4.435 -0.058 RESID 49 (T): CA 60.690 60.690 61.800 -1.110 RESID 49 (T): CB 70.332 70.332 69.990 0.342 RESID 49 (T): H 7.669 7.669 7.630 0.039 RESID 50 (G): N 110.491 110.491 111.210 -0.719 RESID 50 (G): CA 46.181 46.181 44.401 1.780 RESID 50 (G): H 8.459 8.459 7.925 0.534 RESID 51 (L): N 121.407 121.407 122.186 -0.779 RESID 51 (L): HA 4.282 4.282 4.303 -0.021 RESID 51 (L): CA 56.368 56.368 55.138 1.230 RESID 51 (L): CB 42.819 42.819 42.141 0.678 RESID 51 (L): H 8.248 8.248 7.660 0.588 RESID 52 (R): N 124.997 124.997 125.893 -0.896 RESID 52 (R): HA 5.847 5.847 4.916 0.931 RESID 52 (R): CA 54.131 54.131 54.726 -0.595 RESID 52 (R): CB 34.985 34.985 33.219 1.766 RESID 52 (R): H 8.639 8.639 8.570 0.069 RESID 53 (C): N 120.743 120.743 122.738 -1.995 RESID 53 (C): HA 3.493 3.493 3.935 -0.442 RESID 53 (C): CA 57.204 57.204 57.273 -0.069 RESID 53 (C): CB 30.779 30.779 29.357 1.422 RESID 53 (C): H 8.933 8.933 8.679 0.254 RESID 54 (R): N 121.407 121.407 119.144 2.263 RESID 54 (R): HA 3.810 3.810 3.930 -0.120 RESID 54 (R): CA 59.387 59.387 59.251 0.136 RESID 54 (R): CB 28.883 28.883 29.478 -0.595 RESID 54 (R): H 10.380 10.380 8.578 1.802 RESID 55 (S): N 117.300 117.300 113.164 4.136 RESID 55 (S): HA 4.258 4.258 4.328 -0.070 RESID 55 (S): CA 61.216 61.216 61.059 0.156 RESID 55 (S): CB 62.830 62.830 63.715 -0.885 RESID 55 (S): H 8.228 8.228 7.899 0.329 RESID 56 (C): N 122.602 122.602 119.546 3.056 RESID 56 (C): HA 4.186 4.186 4.349 -0.163 RESID 56 (C): CA 61.242 61.242 60.970 0.272 RESID 56 (C): CB 29.916 29.916 26.291 3.625 RESID 56 (C): H 7.999 7.999 7.754 0.245 RESID 57 (S): N 115.430 115.430 113.695 1.735 RESID 57 (S): HA 4.266 4.266 4.650 -0.384 RESID 57 (S): CA 59.992 59.992 58.137 1.855 RESID 57 (S): CB 63.492 63.492 63.385 0.107 RESID 57 (S): H 7.938 7.938 8.184 -0.246 RESID 58 (G): N 109.391 109.391 110.516 -1.125 RESID 58 (G): CA 45.426 45.426 45.325 0.101 RESID 58 (G): H 8.013 8.013 7.432 0.581 RESID 59 (D): N 120.345 120.345 124.339 -3.994 RESID 59 (D): HA 4.591 4.591 4.681 -0.090 RESID 59 (D): CA 54.292 54.292 53.888 0.404 RESID 59 (D): CB 41.083 41.083 42.154 -1.071 RESID 59 (D): H 8.130 8.130 8.340 -0.210 RESID 60 (V): N 119.548 119.548 124.203 -4.655 RESID 60 (V): HA 4.158 4.158 4.399 -0.241 RESID 60 (V): CA 61.915 61.915 61.700 0.215 RESID 60 (V): CB 32.515 32.515 33.715 -1.200 RESID 60 (V): H 8.072 8.072 8.423 -0.351 RESID 61 (T): N 121.407 121.407 123.449 -2.042 RESID 61 (T): HA 4.509 4.509 4.584 -0.075 RESID 61 (T): CA 59.848 59.848 60.794 -0.945 RESID 61 (T): CB 69.602 69.602 68.620 0.982 RESID 61 (T): H 8.335 8.335 8.169 0.166 RESID 62 (P): HA 4.362 4.362 4.679 -0.318 RESID 62 (P): CA 62.903 62.903 62.259 0.644 RESID 62 (P): CB 31.949 31.949 32.755 -0.806 RESID 63 (A): N 125.923 125.923 124.647 1.276 RESID 63 (A): HA 4.538 4.538 4.542 -0.004 RESID 63 (A): CA 50.268 50.268 50.515 -0.247 RESID 63 (A): CB 17.700 17.700 18.932 -1.232 RESID 63 (A): H 8.368 8.368 8.229 0.139 RESID 64 (P): HA 4.410 4.410 4.399 0.011 RESID 64 (P): CA 62.897 62.897 63.159 -0.262 RESID 64 (P): CB 31.924 31.924 32.185 -0.262 RESID 65 (V): N 120.526 120.526 120.006 0.520 RESID 65 (V): HA 4.073 4.073 4.237 -0.164 RESID 65 (V): CA 62.326 62.326 62.590 -0.264 RESID 65 (V): CB 32.080 32.080 32.021 0.059 RESID 65 (V): H 8.270 8.270 8.195 0.075 N HA C CA CB H RESID 3 (M): 0.087 -0.240 ----- 0.273 -0.836 0.880 RESID 4 (E): 0.984 -0.272 ----- 1.456 -0.242 0.751 RESID 5 (G): -3.774 ----- ----- 0.219 ----- 0.029 RESID 6 (Q): 0.148 -0.153 ----- -1.537 -0.679 -0.213 RESID 7 (Q): 4.670 -0.017 ----- 0.017 -0.253 0.045 RESID 8 (N): 1.063 -0.044 ----- 0.204 -0.438 0.706 RESID 9 (L): -4.001 -0.019 ----- 0.266 0.881 -0.358 RESID 10 (A): -2.956 0.011 ----- 0.206 -0.705 0.063 RESID 11 (P): ----- 0.099 ----- 0.272 0.668 ----- RESID 12 (G): -3.384 ----- ----- 0.574 ----- 0.300 RESID 13 (A): -2.681 -0.246 ----- 0.173 1.123 -0.477 RESID 14 (R): -2.883 -0.388 ----- -1.069 -2.203 0.156 RESID 15 (C): 0.536 -0.449 ----- -0.429 4.198 -0.998 RESID 16 (G): 1.395 ----- ----- -0.570 ----- -0.226 RESID 17 (V): 2.105 0.037 ----- 0.511 0.855 0.844 RESID 18 (C): -0.569 0.141 ----- -0.701 2.405 -0.087 RESID 19 (G): 2.266 ----- ----- 0.591 ----- -0.655 RESID 20 (D): 5.089 0.191 ----- 0.321 0.598 1.186 RESID 21 (G): 2.459 ----- ----- 0.595 ----- 0.117 RESID 22 (T): -0.438 -0.367 ----- 0.394 -1.616 0.181 RESID 23 (D): 4.392 0.063 ----- 0.354 -0.988 0.463 RESID 24 (V): -6.800 -0.758 ----- -0.211 -1.326 -0.406 RESID 25 (L): -4.052 -0.238 ----- -1.073 -1.022 -0.312 RESID 26 (R): -4.472 -0.062 ----- -2.014 0.338 -0.245 RESID 27 (C): 0.521 -0.437 ----- 1.458 1.616 0.754 RESID 28 (T): 1.454 -0.186 ----- 0.415 0.509 -0.147 RESID 29 (H): 3.473 0.274 ----- 1.153 -0.420 0.990 RESID 30 (C): 4.974 0.210 ----- 2.603 2.333 1.095 RESID 31 (A): -3.924 -0.291 ----- 3.005 -2.239 -0.995 RESID 32 (A): -0.183 -0.465 ----- 1.595 -1.467 0.819 RESID 33 (A): -2.246 -0.409 ----- -0.510 -0.846 -0.156 RESID 34 (F): -0.858 0.207 ----- -0.469 -1.735 0.590 RESID 35 (H): -3.970 0.075 ----- 1.575 0.899 -0.423 RESID 36 (W): -0.158 -0.206 ----- 0.335 -0.499 0.362 RESID 37 (R): -3.488 -0.185 ----- -0.433 0.027 0.544 RESID 38 (C): 0.229 -0.355 ----- 2.226 3.005 -0.818 RESID 39 (H): 1.374 -0.077 ----- 0.949 4.334 -0.044 RESID 40 (F): -0.170 -0.028 ----- -2.634 -0.918 -0.084 RESID 41 (P): ----- -0.152 ----- 0.747 -0.504 ----- RESID 42 (A): 1.323 0.143 ----- -1.557 -0.018 0.145 RESID 43 (G): 3.522 ----- ----- -0.090 ----- 0.130 RESID 44 (T): -4.559 -0.143 ----- -0.609 0.040 0.410 RESID 45 (S): 0.889 -0.342 ----- 0.972 -0.349 0.015 RESID 46 (R): -1.357 0.422 ----- -0.241 -0.341 -0.073 RESID 47 (P): ----- -0.149 ----- 0.684 -0.232 ----- RESID 48 (G): -1.678 ----- ----- -0.715 ----- -0.112 RESID 49 (T): 1.284 -0.058 ----- -1.110 0.342 0.039 RESID 50 (G): -0.719 ----- ----- 1.780 ----- 0.534 RESID 51 (L): -0.779 -0.021 ----- 1.230 0.678 0.588 RESID 52 (R): -0.896 0.931 ----- -0.595 1.766 0.069 RESID 53 (C): -1.995 -0.442 ----- -0.069 1.422 0.254 RESID 54 (R): 2.263 -0.120 ----- 0.136 -0.595 1.802 RESID 55 (S): 4.136 -0.070 ----- 0.156 -0.885 0.329 RESID 56 (C): 3.056 -0.163 ----- 0.272 3.625 0.245 RESID 57 (S): 1.735 -0.384 ----- 1.855 0.107 -0.246 RESID 58 (G): -1.125 ----- ----- 0.101 ----- 0.581 RESID 59 (D): -3.994 -0.090 ----- 0.404 -1.071 -0.210 RESID 60 (V): -4.655 -0.241 ----- 0.215 -1.200 -0.351 RESID 61 (T): -2.042 -0.075 ----- -0.945 0.982 0.166 RESID 62 (P): ----- -0.318 ----- 0.644 -0.806 ----- RESID 63 (A): 1.276 -0.004 ----- -0.247 -1.232 0.139 RESID 64 (P): ----- 0.011 ----- -0.262 -0.262 ----- RESID 65 (V): 0.520 -0.164 ----- -0.264 0.059 0.075 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 59 Average Difference: 0.325 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 72 Average Difference: 0.065 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 64 Average Difference: -0.195 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 55 Average Difference: -0.129 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 59 Average Difference: -0.150 +/- 0.530 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.758 1.930 RESID 2 (A): HA 4.298 4.298 4.194 0.104 RESID 2 (A): CA 52.710 52.710 52.305 0.405 RESID 2 (A): CB 19.235 19.235 18.541 0.694 RESID 2 (A): H 8.653 8.653 7.981 0.672 RESID 3 (M): N 119.289 119.289 118.359 0.930 RESID 3 (M): HA 4.426 4.426 4.229 0.197 RESID 3 (M): CA 55.430 55.430 57.399 -1.969 RESID 3 (M): CB 32.532 32.532 32.840 -0.308 RESID 3 (M): H 8.545 8.545 8.180 0.365 RESID 4 (E): N 122.149 122.149 117.313 4.836 RESID 4 (E): HA 4.244 4.244 4.398 -0.154 RESID 4 (E): CA 57.031 57.031 55.546 1.485 RESID 4 (E): CB 30.006 30.006 30.200 -0.194 RESID 4 (E): H 8.440 8.440 8.486 -0.046 RESID 5 (G): N 110.051 110.051 107.622 2.429 RESID 5 (G): CA 45.408 45.408 44.916 0.492 RESID 5 (G): H 8.500 8.500 7.512 0.988 RESID 6 (Q): N 119.509 119.509 116.845 2.664 RESID 6 (Q): HA 4.286 4.286 3.937 0.349 RESID 6 (Q): CA 56.000 56.000 56.140 -0.140 RESID 6 (Q): CB 29.208 29.208 27.592 1.616 RESID 6 (Q): H 8.242 8.242 8.528 -0.286 RESID 7 (Q): N 121.049 121.049 114.531 6.518 RESID 7 (Q): HA 4.261 4.261 3.972 0.289 RESID 7 (Q): CA 56.104 56.104 55.986 0.118 RESID 7 (Q): CB 29.204 29.204 27.787 1.417 RESID 7 (Q): H 8.534 8.534 8.435 0.099 RESID 8 (N): N 119.289 119.289 118.135 1.154 RESID 8 (N): HA 4.645 4.645 4.735 -0.090 RESID 8 (N): CA 53.107 53.107 53.120 -0.013 RESID 8 (N): CB 38.519 38.519 38.554 -0.035 RESID 8 (N): H 8.486 8.486 7.762 0.724 RESID 9 (L): N 122.204 122.204 125.614 -3.410 RESID 9 (L): HA 4.291 4.291 4.386 -0.095 RESID 9 (L): CA 54.716 54.716 54.667 0.049 RESID 9 (L): CB 42.397 42.397 41.806 0.591 RESID 9 (L): H 8.145 8.145 8.243 -0.098 RESID 10 (A): N 126.188 126.188 130.814 -4.626 RESID 10 (A): HA 4.532 4.532 4.687 -0.155 RESID 10 (A): CA 50.337 50.337 49.871 0.466 RESID 10 (A): CB 17.793 17.793 19.011 -1.218 RESID 10 (A): H 8.324 8.324 8.666 -0.342 RESID 11 (P): HA 4.364 4.364 4.431 -0.067 RESID 11 (P): CA 63.908 63.908 62.996 0.912 RESID 11 (P): CB 31.869 31.869 29.627 2.242 RESID 12 (G): N 108.951 108.951 109.070 -0.119 RESID 12 (G): CA 45.221 45.221 44.768 0.453 RESID 12 (G): H 8.501 8.501 8.254 0.247 RESID 13 (A): N 123.134 123.134 122.499 0.635 RESID 13 (A): HA 4.234 4.234 4.532 -0.298 RESID 13 (A): CA 52.109 52.109 51.592 0.517 RESID 13 (A): CB 19.525 19.525 18.495 1.030 RESID 13 (A): H 7.957 7.957 8.057 -0.100 RESID 14 (R): N 116.759 116.759 121.564 -4.805 RESID 14 (R): HA 4.119 4.119 4.457 -0.338 RESID 14 (R): CA 53.810 53.810 55.456 -1.645 RESID 14 (R): CB 32.453 32.453 33.979 -1.526 RESID 14 (R): H 7.990 7.990 7.616 0.374 RESID 15 (C): N 123.688 123.688 125.150 -1.462 RESID 15 (C): HA 4.017 4.017 4.707 -0.690 RESID 15 (C): CA 59.110 59.110 59.068 0.042 RESID 15 (C): CB 31.057 31.057 26.573 4.484 RESID 15 (C): H 7.646 7.646 8.733 -1.087 RESID 16 (G): N 117.749 117.749 115.873 1.876 RESID 16 (G): CA 46.785 46.785 46.824 -0.039 RESID 16 (G): H 8.916 8.916 8.981 -0.065 RESID 17 (V): N 122.602 122.602 121.536 1.066 RESID 17 (V): HA 4.014 4.014 3.866 0.148 RESID 17 (V): CA 65.031 65.031 64.876 0.155 RESID 17 (V): CB 32.840 32.840 31.740 1.100 RESID 17 (V): H 8.856 8.856 8.252 0.604 RESID 18 (C): N 115.430 115.430 113.800 1.630 RESID 18 (C): HA 4.926 4.926 4.902 0.024 RESID 18 (C): CA 58.179 58.179 58.411 -0.232 RESID 18 (C): CB 31.611 31.611 31.195 0.416 RESID 18 (C): H 7.758 7.758 8.201 -0.443 RESID 19 (G): N 113.040 113.040 110.829 2.211 RESID 19 (G): CA 46.357 46.357 44.885 1.472 RESID 19 (G): H 8.029 8.029 8.567 -0.538 RESID 20 (D): N 123.399 123.399 122.212 1.187 RESID 20 (D): HA 5.007 5.007 4.855 0.152 RESID 20 (D): CA 53.514 53.514 54.402 -0.888 RESID 20 (D): CB 44.542 44.542 42.521 2.021 RESID 20 (D): H 8.722 8.722 7.800 0.922 RESID 21 (G): N 111.371 111.371 107.746 3.625 RESID 21 (G): CA 45.107 45.107 44.720 0.387 RESID 21 (G): H 8.667 8.667 8.520 0.147 RESID 22 (T): N 118.220 118.220 114.745 3.475 RESID 22 (T): HA 3.979 3.979 4.319 -0.340 RESID 22 (T): CA 64.367 64.367 62.750 1.617 RESID 22 (T): CB 67.783 67.783 69.631 -1.848 RESID 22 (T): H 8.784 8.784 7.602 1.182 RESID 23 (D): N 127.251 127.251 126.145 1.106 RESID 23 (D): HA 4.301 4.301 4.297 0.004 RESID 23 (D): CA 55.427 55.427 55.197 0.230 RESID 23 (D): CB 39.039 39.039 40.417 -1.378 RESID 23 (D): H 9.376 9.376 8.838 0.538 RESID 24 (V): N 111.371 111.371 117.201 -5.830 RESID 24 (V): HA 3.560 3.560 4.322 -0.761 RESID 24 (V): CA 61.716 61.716 61.156 0.561 RESID 24 (V): CB 32.292 32.292 33.041 -0.749 RESID 24 (V): H 7.402 7.402 7.889 -0.487 RESID 25 (L): N 123.908 123.908 127.710 -3.802 RESID 25 (L): HA 4.339 4.339 4.497 -0.158 RESID 25 (L): CA 52.522 52.522 54.017 -1.494 RESID 25 (L): CB 42.442 42.442 43.059 -0.618 RESID 25 (L): H 8.328 8.328 8.681 -0.353 RESID 26 (R): N 116.626 116.626 120.417 -3.791 RESID 26 (R): HA 5.101 5.101 5.203 -0.102 RESID 26 (R): CA 52.655 52.655 54.436 -1.781 RESID 26 (R): CB 31.668 31.668 31.614 0.054 RESID 26 (R): H 7.877 7.877 8.053 -0.176 RESID 27 (C): N 126.328 126.328 125.777 0.551 RESID 27 (C): HA 4.315 4.315 4.904 -0.589 RESID 27 (C): CA 60.398 60.398 58.847 1.550 RESID 27 (C): CB 30.667 30.667 28.746 1.921 RESID 27 (C): H 9.182 9.182 8.352 0.830 RESID 28 (T): N 122.470 122.470 121.951 0.519 RESID 28 (T): HA 4.166 4.166 4.447 -0.281 RESID 28 (T): CA 64.686 64.686 64.072 0.614 RESID 28 (T): CB 69.846 69.846 69.153 0.693 RESID 28 (T): H 8.956 8.956 9.075 -0.119 RESID 29 (H): N 123.908 123.908 119.295 4.613 RESID 29 (H): HA 4.909 4.909 4.720 0.189 RESID 29 (H): CA 58.104 58.104 56.295 1.808 RESID 29 (H): CB 30.545 30.545 31.141 -0.596 RESID 29 (H): H 9.464 9.464 8.629 0.835 RESID 30 (C): N 119.946 119.946 115.144 4.802 RESID 30 (C): HA 4.811 4.811 4.782 0.029 RESID 30 (C): CA 59.090 59.090 56.812 2.278 RESID 30 (C): CB 32.898 32.898 30.476 2.422 RESID 30 (C): H 8.710 8.710 7.494 1.216 RESID 31 (A): N 120.477 120.477 124.752 -4.275 RESID 31 (A): HA 4.284 4.284 4.504 -0.220 RESID 31 (A): CA 54.490 54.490 51.860 2.630 RESID 31 (A): CB 17.418 17.418 18.884 -1.466 RESID 31 (A): H 7.626 7.626 8.341 -0.715 RESID 32 (A): N 125.524 125.524 125.746 -0.222 RESID 32 (A): HA 4.246 4.246 4.567 -0.321 RESID 32 (A): CA 53.840 53.840 52.546 1.294 RESID 32 (A): CB 20.334 20.334 22.027 -1.694 RESID 32 (A): H 9.152 9.152 8.306 0.846 RESID 33 (A): N 123.257 123.257 126.351 -3.094 RESID 33 (A): HA 5.410 5.410 5.836 -0.426 RESID 33 (A): CA 49.806 49.806 50.122 -0.316 RESID 33 (A): CB 19.628 19.628 20.572 -0.944 RESID 33 (A): H 8.490 8.490 8.781 -0.291 RESID 34 (F): N 118.220 118.220 119.625 -1.405 RESID 34 (F): HA 5.074 5.074 4.824 0.250 RESID 34 (F): CA 55.762 55.762 56.469 -0.707 RESID 34 (F): CB 39.222 39.222 40.742 -1.520 RESID 34 (F): H 8.948 8.948 8.116 0.832 RESID 35 (H): N 116.759 116.759 119.755 -2.996 RESID 35 (H): HA 4.886 4.886 4.905 -0.019 RESID 35 (H): CA 56.138 56.138 54.472 1.666 RESID 35 (H): CB 32.023 32.023 32.273 -0.250 RESID 35 (H): H 7.932 7.932 8.052 -0.120 RESID 36 (W): N 127.649 127.649 127.179 0.470 RESID 36 (W): HA 4.438 4.438 4.635 -0.197 RESID 36 (W): CA 62.373 62.373 62.396 -0.023 RESID 36 (W): CB 29.324 29.324 29.970 -0.646 RESID 36 (W): H 9.421 9.421 9.108 0.313 RESID 37 (R): N 113.040 113.040 117.444 -4.404 RESID 37 (R): HA 4.404 4.404 4.172 0.232 RESID 37 (R): CA 57.473 57.473 59.471 -1.998 RESID 37 (R): CB 29.167 29.167 29.620 -0.453 RESID 37 (R): H 9.075 9.075 8.533 0.542 RESID 38 (C): N 116.493 116.493 114.748 1.745 RESID 38 (C): HA 4.218 4.218 4.481 -0.263 RESID 38 (C): CA 62.459 62.459 61.171 1.288 RESID 38 (C): CB 29.676 29.676 26.067 3.609 RESID 38 (C): H 7.169 7.169 8.403 -1.234 RESID 39 (H): N 118.220 118.220 116.347 1.873 RESID 39 (H): HA 4.223 4.223 4.269 -0.046 RESID 39 (H): CA 58.476 58.476 57.386 1.090 RESID 39 (H): CB 35.340 35.340 31.012 4.328 RESID 39 (H): H 7.562 7.562 7.680 -0.118 RESID 40 (F): N 117.157 117.157 117.113 0.044 RESID 40 (F): HA 4.783 4.783 4.917 -0.134 RESID 40 (F): CA 52.659 52.659 55.063 -2.404 RESID 40 (F): CB 38.807 38.807 38.622 0.185 RESID 40 (F): H 8.282 8.282 8.307 -0.025 RESID 41 (P): HA 4.487 4.487 4.520 -0.033 RESID 41 (P): CA 63.219 63.219 63.781 -0.562 RESID 41 (P): CB 32.215 32.215 31.513 0.702 RESID 42 (A): N 123.001 123.001 120.829 2.172 RESID 42 (A): HA 4.358 4.358 4.385 -0.027 RESID 42 (A): CA 53.013 53.013 51.990 1.023 RESID 42 (A): CB 18.641 18.641 19.014 -0.373 RESID 42 (A): H 8.635 8.635 8.163 0.472 RESID 43 (G): N 108.291 108.291 107.409 0.882 RESID 43 (G): CA 45.466 45.466 44.819 0.647 RESID 43 (G): H 8.529 8.529 7.879 0.650 RESID 44 (T): N 113.961 113.961 116.406 -2.445 RESID 44 (T): HA 4.424 4.424 4.309 0.115 RESID 44 (T): CA 62.074 62.074 62.911 -0.837 RESID 44 (T): CB 70.259 70.259 69.470 0.789 RESID 44 (T): H 7.971 7.971 7.896 0.075 RESID 45 (S): N 120.467 120.467 118.464 2.003 RESID 45 (S): HA 4.280 4.280 4.560 -0.280 RESID 45 (S): CA 58.274 58.274 57.717 0.557 RESID 45 (S): CB 63.906 63.906 64.169 -0.263 RESID 45 (S): H 8.644 8.644 8.507 0.137 RESID 46 (R): N 124.196 124.196 126.002 -1.806 RESID 46 (R): HA 3.920 3.920 3.201 0.719 RESID 46 (R): CA 53.152 53.152 52.695 0.457 RESID 46 (R): CB 29.902 29.902 30.528 -0.626 RESID 46 (R): H 8.197 8.197 8.162 0.035 RESID 47 (P): HA 4.298 4.298 4.412 -0.114 RESID 47 (P): CA 62.818 62.818 62.203 0.615 RESID 47 (P): CB 32.186 32.186 32.375 -0.189 RESID 48 (G): N 108.071 108.071 108.536 -0.465 RESID 48 (G): CA 45.679 45.679 45.180 0.499 RESID 48 (G): H 8.492 8.492 8.530 -0.038 RESID 49 (T): N 111.151 111.151 113.740 -2.589 RESID 49 (T): HA 4.377 4.377 4.304 0.073 RESID 49 (T): CA 60.690 60.690 62.295 -1.605 RESID 49 (T): CB 70.332 70.332 69.527 0.805 RESID 49 (T): H 7.669 7.669 7.575 0.094 RESID 50 (G): N 110.491 110.491 110.662 -0.171 RESID 50 (G): CA 46.181 46.181 44.511 1.670 RESID 50 (G): H 8.459 8.459 7.968 0.491 RESID 51 (L): N 121.407 121.407 124.546 -3.139 RESID 51 (L): HA 4.282 4.282 4.504 -0.222 RESID 51 (L): CA 56.368 56.368 54.936 1.432 RESID 51 (L): CB 42.819 42.819 43.019 -0.200 RESID 51 (L): H 8.248 8.248 8.573 -0.325 RESID 52 (R): N 124.997 124.997 125.172 -0.175 RESID 52 (R): HA 5.847 5.847 4.701 1.146 RESID 52 (R): CA 54.131 54.131 54.807 -0.676 RESID 52 (R): CB 34.985 34.985 32.529 2.456 RESID 52 (R): H 8.639 8.639 8.538 0.101 RESID 53 (C): N 120.743 120.743 123.480 -2.737 RESID 53 (C): HA 3.493 3.493 4.435 -0.942 RESID 53 (C): CA 57.204 57.204 56.928 0.276 RESID 53 (C): CB 30.779 30.779 29.370 1.409 RESID 53 (C): H 8.933 8.933 8.610 0.323 RESID 54 (R): N 121.407 121.407 120.147 1.260 RESID 54 (R): HA 3.810 3.810 3.923 -0.113 RESID 54 (R): CA 59.387 59.387 59.431 -0.044 RESID 54 (R): CB 28.883 28.883 29.656 -0.773 RESID 54 (R): H 10.380 10.380 8.543 1.837 RESID 55 (S): N 117.300 117.300 115.989 1.311 RESID 55 (S): HA 4.258 4.258 4.227 0.031 RESID 55 (S): CA 61.216 61.216 61.211 0.005 RESID 55 (S): CB 62.830 62.830 63.144 -0.313 RESID 55 (S): H 8.228 8.228 8.015 0.213 RESID 56 (C): N 122.602 122.602 120.228 2.374 RESID 56 (C): HA 4.186 4.186 4.414 -0.228 RESID 56 (C): CA 61.242 61.242 61.227 0.015 RESID 56 (C): CB 29.916 29.916 26.031 3.885 RESID 56 (C): H 7.999 7.999 7.758 0.241 RESID 57 (S): N 115.430 115.430 114.844 0.586 RESID 57 (S): HA 4.266 4.266 4.366 -0.100 RESID 57 (S): CA 59.992 59.992 59.427 0.565 RESID 57 (S): CB 63.492 63.492 63.087 0.405 RESID 57 (S): H 7.938 7.938 8.216 -0.278 RESID 58 (G): N 109.391 109.391 108.402 0.989 RESID 58 (G): CA 45.426 45.426 44.768 0.658 RESID 58 (G): H 8.013 8.013 7.319 0.694 RESID 59 (D): N 120.345 120.345 121.528 -1.183 RESID 59 (D): HA 4.591 4.591 4.767 -0.176 RESID 59 (D): CA 54.292 54.292 53.757 0.535 RESID 59 (D): CB 41.083 41.083 42.294 -1.211 RESID 59 (D): H 8.130 8.130 7.997 0.133 RESID 60 (V): N 119.548 119.548 124.911 -5.363 RESID 60 (V): HA 4.158 4.158 4.460 -0.302 RESID 60 (V): CA 61.915 61.915 61.512 0.403 RESID 60 (V): CB 32.515 32.515 34.001 -1.486 RESID 60 (V): H 8.072 8.072 8.436 -0.364 RESID 61 (T): N 121.407 121.407 122.715 -1.308 RESID 61 (T): HA 4.509 4.509 4.651 -0.142 RESID 61 (T): CA 59.848 59.848 59.770 0.078 RESID 61 (T): CB 69.602 69.602 69.052 0.550 RESID 61 (T): H 8.335 8.335 8.212 0.123 RESID 62 (P): HA 4.362 4.362 4.538 -0.176 RESID 62 (P): CA 62.903 62.903 62.942 -0.039 RESID 62 (P): CB 31.949 31.949 32.520 -0.572 RESID 63 (A): N 125.923 125.923 128.189 -2.266 RESID 63 (A): HA 4.538 4.538 4.503 0.035 RESID 63 (A): CA 50.268 50.268 50.344 -0.076 RESID 63 (A): CB 17.700 17.700 19.137 -1.437 RESID 63 (A): H 8.368 8.368 8.448 -0.080 RESID 64 (P): HA 4.410 4.410 4.491 -0.081 RESID 64 (P): CA 62.897 62.897 62.758 0.139 RESID 64 (P): CB 31.924 31.924 30.281 1.643 RESID 65 (V): N 120.526 120.526 122.541 -2.015 RESID 65 (V): HA 4.073 4.073 4.160 -0.087 RESID 65 (V): CA 62.326 62.326 62.316 0.010 RESID 65 (V): CB 32.080 32.080 32.227 -0.147 RESID 65 (V): H 8.270 8.270 8.071 0.199 N HA C CA CB H RESID 3 (M): 0.930 0.197 ----- -1.969 -0.308 0.365 RESID 4 (E): 4.836 -0.154 ----- 1.485 -0.194 -0.046 RESID 5 (G): 2.429 ----- ----- 0.492 ----- 0.988 RESID 6 (Q): 2.664 0.349 ----- -0.140 1.616 -0.286 RESID 7 (Q): 6.518 0.289 ----- 0.118 1.417 0.099 RESID 8 (N): 1.154 -0.090 ----- -0.013 -0.035 0.724 RESID 9 (L): -3.410 -0.095 ----- 0.049 0.591 -0.098 RESID 10 (A): -4.626 -0.155 ----- 0.466 -1.218 -0.342 RESID 11 (P): ----- -0.067 ----- 0.912 2.242 ----- RESID 12 (G): -0.119 ----- ----- 0.453 ----- 0.247 RESID 13 (A): 0.635 -0.298 ----- 0.517 1.030 -0.100 RESID 14 (R): -4.805 -0.338 ----- -1.645 -1.526 0.374 RESID 15 (C): -1.462 -0.690 ----- 0.042 4.484 -1.087 RESID 16 (G): 1.876 ----- ----- -0.039 ----- -0.065 RESID 17 (V): 1.066 0.148 ----- 0.155 1.100 0.604 RESID 18 (C): 1.630 0.024 ----- -0.232 0.416 -0.443 RESID 19 (G): 2.211 ----- ----- 1.472 ----- -0.538 RESID 20 (D): 1.187 0.152 ----- -0.888 2.021 0.922 RESID 21 (G): 3.625 ----- ----- 0.387 ----- 0.147 RESID 22 (T): 3.475 -0.340 ----- 1.617 -1.848 1.182 RESID 23 (D): 1.106 0.004 ----- 0.230 -1.378 0.538 RESID 24 (V): -5.830 -0.761 ----- 0.561 -0.749 -0.487 RESID 25 (L): -3.802 -0.158 ----- -1.494 -0.618 -0.353 RESID 26 (R): -3.791 -0.102 ----- -1.781 0.054 -0.176 RESID 27 (C): 0.551 -0.589 ----- 1.550 1.921 0.830 RESID 28 (T): 0.519 -0.281 ----- 0.614 0.693 -0.119 RESID 29 (H): 4.613 0.189 ----- 1.808 -0.596 0.835 RESID 30 (C): 4.802 0.029 ----- 2.278 2.422 1.216 RESID 31 (A): -4.275 -0.220 ----- 2.630 -1.466 -0.715 RESID 32 (A): -0.222 -0.321 ----- 1.294 -1.694 0.846 RESID 33 (A): -3.094 -0.426 ----- -0.316 -0.944 -0.291 RESID 34 (F): -1.405 0.250 ----- -0.707 -1.520 0.832 RESID 35 (H): -2.996 -0.019 ----- 1.666 -0.250 -0.120 RESID 36 (W): 0.470 -0.197 ----- -0.023 -0.646 0.313 RESID 37 (R): -4.404 0.232 ----- -1.998 -0.453 0.542 RESID 38 (C): 1.745 -0.263 ----- 1.288 3.609 -1.234 RESID 39 (H): 1.873 -0.046 ----- 1.090 4.328 -0.118 RESID 40 (F): 0.044 -0.134 ----- -2.404 0.185 -0.025 RESID 41 (P): ----- -0.033 ----- -0.562 0.702 ----- RESID 42 (A): 2.172 -0.027 ----- 1.023 -0.373 0.472 RESID 43 (G): 0.882 ----- ----- 0.647 ----- 0.650 RESID 44 (T): -2.445 0.115 ----- -0.837 0.789 0.075 RESID 45 (S): 2.003 -0.280 ----- 0.557 -0.263 0.137 RESID 46 (R): -1.806 0.719 ----- 0.457 -0.626 0.035 RESID 47 (P): ----- -0.114 ----- 0.615 -0.189 ----- RESID 48 (G): -0.465 ----- ----- 0.499 ----- -0.038 RESID 49 (T): -2.589 0.073 ----- -1.605 0.805 0.094 RESID 50 (G): -0.171 ----- ----- 1.670 ----- 0.491 RESID 51 (L): -3.139 -0.222 ----- 1.432 -0.200 -0.325 RESID 52 (R): -0.175 1.146 ----- -0.676 2.456 0.101 RESID 53 (C): -2.737 -0.942 ----- 0.276 1.409 0.323 RESID 54 (R): 1.260 -0.113 ----- -0.044 -0.773 1.837 RESID 55 (S): 1.311 0.031 ----- 0.005 -0.313 0.213 RESID 56 (C): 2.374 -0.228 ----- 0.015 3.885 0.241 RESID 57 (S): 0.586 -0.100 ----- 0.565 0.405 -0.278 RESID 58 (G): 0.989 ----- ----- 0.658 ----- 0.694 RESID 59 (D): -1.183 -0.176 ----- 0.535 -1.211 0.133 RESID 60 (V): -5.363 -0.302 ----- 0.403 -1.486 -0.364 RESID 61 (T): -1.308 -0.142 ----- 0.078 0.550 0.123 RESID 62 (P): ----- -0.176 ----- -0.039 -0.572 ----- RESID 63 (A): -2.266 0.035 ----- -0.076 -1.437 -0.080 RESID 64 (P): ----- -0.081 ----- 0.139 1.643 ----- RESID 65 (V): -2.015 -0.087 ----- 0.010 -0.147 0.199 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 59 Average Difference: 0.109 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 72 Average Difference: 0.051 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 64 Average Difference: -0.245 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 55 Average Difference: -0.335 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 59 Average Difference: -0.176 +/- 0.555 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.231 2.457 RESID 2 (A): HA 4.298 4.298 3.968 0.330 RESID 2 (A): CA 52.710 52.710 53.459 -0.749 RESID 2 (A): CB 19.235 19.235 18.009 1.226 RESID 2 (A): H 8.653 8.653 8.586 0.067 RESID 3 (M): N 119.289 119.289 119.084 0.205 RESID 3 (M): HA 4.426 4.426 4.622 -0.196 RESID 3 (M): CA 55.430 55.430 54.418 1.012 RESID 3 (M): CB 32.532 32.532 33.738 -1.206 RESID 3 (M): H 8.545 8.545 7.844 0.701 RESID 4 (E): N 122.149 122.149 125.363 -3.214 RESID 4 (E): HA 4.244 4.244 4.089 0.155 RESID 4 (E): CA 57.031 57.031 57.300 -0.269 RESID 4 (E): CB 30.006 30.006 29.662 0.344 RESID 4 (E): H 8.440 8.440 8.747 -0.307 RESID 5 (G): N 110.051 110.051 117.197 -7.146 RESID 5 (G): CA 45.408 45.408 45.170 0.238 RESID 5 (G): H 8.500 8.500 8.609 -0.109 RESID 6 (Q): N 119.509 119.509 122.607 -3.098 RESID 6 (Q): HA 4.286 4.286 4.271 0.015 RESID 6 (Q): CA 56.000 56.000 57.125 -1.125 RESID 6 (Q): CB 29.208 29.208 29.463 -0.255 RESID 6 (Q): H 8.242 8.242 8.557 -0.315 RESID 7 (Q): N 121.049 121.049 120.477 0.572 RESID 7 (Q): HA 4.261 4.261 4.444 -0.183 RESID 7 (Q): CA 56.104 56.104 55.035 1.069 RESID 7 (Q): CB 29.204 29.204 28.104 1.101 RESID 7 (Q): H 8.534 8.534 7.777 0.757 RESID 8 (N): N 119.289 119.289 122.548 -3.259 RESID 8 (N): HA 4.645 4.645 4.734 -0.089 RESID 8 (N): CA 53.107 53.107 52.431 0.676 RESID 8 (N): CB 38.519 38.519 37.692 0.827 RESID 8 (N): H 8.486 8.486 8.425 0.061 RESID 9 (L): N 122.204 122.204 123.466 -1.262 RESID 9 (L): HA 4.291 4.291 4.277 0.014 RESID 9 (L): CA 54.716 54.716 54.595 0.121 RESID 9 (L): CB 42.397 42.397 42.307 0.090 RESID 9 (L): H 8.145 8.145 7.377 0.768 RESID 10 (A): N 126.188 126.188 131.299 -5.111 RESID 10 (A): HA 4.532 4.532 4.748 -0.216 RESID 10 (A): CA 50.337 50.337 49.654 0.684 RESID 10 (A): CB 17.793 17.793 18.839 -1.046 RESID 10 (A): H 8.324 8.324 8.482 -0.158 RESID 11 (P): HA 4.364 4.364 4.331 0.033 RESID 11 (P): CA 63.908 63.908 63.843 0.066 RESID 11 (P): CB 31.869 31.869 32.100 -0.231 RESID 12 (G): N 108.951 108.951 105.490 3.461 RESID 12 (G): CA 45.221 45.221 44.991 0.230 RESID 12 (G): H 8.501 8.501 8.150 0.351 RESID 13 (A): N 123.134 123.134 124.522 -1.388 RESID 13 (A): HA 4.234 4.234 4.467 -0.233 RESID 13 (A): CA 52.109 52.109 51.583 0.526 RESID 13 (A): CB 19.525 19.525 17.671 1.854 RESID 13 (A): H 7.957 7.957 7.555 0.402 RESID 14 (R): N 116.759 116.759 121.374 -4.615 RESID 14 (R): HA 4.119 4.119 4.576 -0.457 RESID 14 (R): CA 53.810 53.810 54.988 -1.178 RESID 14 (R): CB 32.453 32.453 34.361 -1.908 RESID 14 (R): H 7.990 7.990 7.598 0.392 RESID 15 (C): N 123.688 123.688 125.254 -1.566 RESID 15 (C): HA 4.017 4.017 4.679 -0.662 RESID 15 (C): CA 59.110 59.110 58.797 0.313 RESID 15 (C): CB 31.057 31.057 26.539 4.518 RESID 15 (C): H 7.646 7.646 8.409 -0.763 RESID 16 (G): N 117.749 117.749 116.099 1.650 RESID 16 (G): CA 46.785 46.785 46.784 0.001 RESID 16 (G): H 8.916 8.916 9.073 -0.157 RESID 17 (V): N 122.602 122.602 121.734 0.868 RESID 17 (V): HA 4.014 4.014 3.902 0.112 RESID 17 (V): CA 65.031 65.031 64.858 0.173 RESID 17 (V): CB 32.840 32.840 32.111 0.730 RESID 17 (V): H 8.856 8.856 8.072 0.784 RESID 18 (C): N 115.430 115.430 114.395 1.035 RESID 18 (C): HA 4.926 4.926 4.939 -0.013 RESID 18 (C): CA 58.179 58.179 58.386 -0.207 RESID 18 (C): CB 31.611 31.611 30.579 1.032 RESID 18 (C): H 7.758 7.758 8.105 -0.347 RESID 19 (G): N 113.040 113.040 111.156 1.884 RESID 19 (G): CA 46.357 46.357 45.099 1.258 RESID 19 (G): H 8.029 8.029 8.696 -0.667 RESID 20 (D): N 123.399 123.399 121.321 2.078 RESID 20 (D): HA 5.007 5.007 4.992 0.015 RESID 20 (D): CA 53.514 53.514 53.910 -0.396 RESID 20 (D): CB 44.542 44.542 43.194 1.348 RESID 20 (D): H 8.722 8.722 7.705 1.017 RESID 21 (G): N 111.371 111.371 107.059 4.312 RESID 21 (G): CA 45.107 45.107 44.880 0.227 RESID 21 (G): H 8.667 8.667 8.542 0.125 RESID 22 (T): N 118.220 118.220 114.959 3.261 RESID 22 (T): HA 3.979 3.979 4.266 -0.287 RESID 22 (T): CA 64.367 64.367 63.446 0.921 RESID 22 (T): CB 67.783 67.783 69.248 -1.465 RESID 22 (T): H 8.784 8.784 7.630 1.154 RESID 23 (D): N 127.251 127.251 124.524 2.727 RESID 23 (D): HA 4.301 4.301 4.294 0.007 RESID 23 (D): CA 55.427 55.427 55.338 0.089 RESID 23 (D): CB 39.039 39.039 40.043 -1.004 RESID 23 (D): H 9.376 9.376 8.809 0.567 RESID 24 (V): N 111.371 111.371 117.489 -6.118 RESID 24 (V): HA 3.560 3.560 4.460 -0.900 RESID 24 (V): CA 61.716 61.716 60.845 0.871 RESID 24 (V): CB 32.292 32.292 33.219 -0.927 RESID 24 (V): H 7.402 7.402 7.944 -0.542 RESID 25 (L): N 123.908 123.908 127.725 -3.817 RESID 25 (L): HA 4.339 4.339 4.561 -0.222 RESID 25 (L): CA 52.522 52.522 53.782 -1.260 RESID 25 (L): CB 42.442 42.442 43.320 -0.878 RESID 25 (L): H 8.328 8.328 8.732 -0.404 RESID 26 (R): N 116.626 116.626 118.877 -2.251 RESID 26 (R): HA 5.101 5.101 5.536 -0.435 RESID 26 (R): CA 52.655 52.655 53.522 -0.867 RESID 26 (R): CB 31.668 31.668 32.196 -0.527 RESID 26 (R): H 7.877 7.877 8.090 -0.213 RESID 27 (C): N 126.328 126.328 121.679 4.649 RESID 27 (C): HA 4.315 4.315 5.009 -0.694 RESID 27 (C): CA 60.398 60.398 58.212 2.186 RESID 27 (C): CB 30.667 30.667 29.184 1.482 RESID 27 (C): H 9.182 9.182 8.604 0.578 RESID 28 (T): N 122.470 122.470 120.820 1.650 RESID 28 (T): HA 4.166 4.166 4.371 -0.205 RESID 28 (T): CA 64.686 64.686 64.680 0.006 RESID 28 (T): CB 69.846 69.846 69.173 0.673 RESID 28 (T): H 8.956 8.956 8.979 -0.023 RESID 29 (H): N 123.908 123.908 119.169 4.739 RESID 29 (H): HA 4.909 4.909 4.650 0.259 RESID 29 (H): CA 58.104 58.104 56.661 1.443 RESID 29 (H): CB 30.545 30.545 31.253 -0.708 RESID 29 (H): H 9.464 9.464 8.446 1.018 RESID 30 (C): N 119.946 119.946 115.340 4.606 RESID 30 (C): HA 4.811 4.811 4.901 -0.090 RESID 30 (C): CA 59.090 59.090 56.165 2.925 RESID 30 (C): CB 32.898 32.898 31.109 1.789 RESID 30 (C): H 8.710 8.710 7.828 0.882 RESID 31 (A): N 120.477 120.477 124.196 -3.719 RESID 31 (A): HA 4.284 4.284 4.584 -0.300 RESID 31 (A): CA 54.490 54.490 51.825 2.665 RESID 31 (A): CB 17.418 17.418 18.944 -1.526 RESID 31 (A): H 7.626 7.626 8.507 -0.881 RESID 32 (A): N 125.524 125.524 125.479 0.045 RESID 32 (A): HA 4.246 4.246 4.552 -0.306 RESID 32 (A): CA 53.840 53.840 52.568 1.272 RESID 32 (A): CB 20.334 20.334 21.811 -1.477 RESID 32 (A): H 9.152 9.152 8.353 0.799 RESID 33 (A): N 123.257 123.257 126.655 -3.398 RESID 33 (A): HA 5.410 5.410 5.772 -0.362 RESID 33 (A): CA 49.806 49.806 50.330 -0.524 RESID 33 (A): CB 19.628 19.628 19.860 -0.232 RESID 33 (A): H 8.490 8.490 8.696 -0.206 RESID 34 (F): N 118.220 118.220 120.656 -2.436 RESID 34 (F): HA 5.074 5.074 4.676 0.398 RESID 34 (F): CA 55.762 55.762 56.357 -0.595 RESID 34 (F): CB 39.222 39.222 40.622 -1.400 RESID 34 (F): H 8.948 8.948 8.625 0.323 RESID 35 (H): N 116.759 116.759 119.879 -3.120 RESID 35 (H): HA 4.886 4.886 4.840 0.046 RESID 35 (H): CA 56.138 56.138 54.401 1.737 RESID 35 (H): CB 32.023 32.023 32.130 -0.107 RESID 35 (H): H 7.932 7.932 7.915 0.017 RESID 36 (W): N 127.649 127.649 127.592 0.057 RESID 36 (W): HA 4.438 4.438 4.669 -0.231 RESID 36 (W): CA 62.373 62.373 62.206 0.167 RESID 36 (W): CB 29.324 29.324 29.859 -0.535 RESID 36 (W): H 9.421 9.421 8.997 0.424 RESID 37 (R): N 113.040 113.040 115.927 -2.887 RESID 37 (R): HA 4.404 4.404 4.192 0.212 RESID 37 (R): CA 57.473 57.473 59.013 -1.540 RESID 37 (R): CB 29.167 29.167 29.674 -0.507 RESID 37 (R): H 9.075 9.075 8.410 0.665 RESID 38 (C): N 116.493 116.493 115.711 0.782 RESID 38 (C): HA 4.218 4.218 4.504 -0.286 RESID 38 (C): CA 62.459 62.459 60.921 1.538 RESID 38 (C): CB 29.676 29.676 26.662 3.014 RESID 38 (C): H 7.169 7.169 7.769 -0.600 RESID 39 (H): N 118.220 118.220 117.156 1.064 RESID 39 (H): HA 4.223 4.223 4.320 -0.097 RESID 39 (H): CA 58.476 58.476 57.696 0.780 RESID 39 (H): CB 35.340 35.340 31.419 3.921 RESID 39 (H): H 7.562 7.562 7.685 -0.123 RESID 40 (F): N 117.157 117.157 116.280 0.877 RESID 40 (F): HA 4.783 4.783 4.791 -0.008 RESID 40 (F): CA 52.659 52.659 55.299 -2.640 RESID 40 (F): CB 38.807 38.807 38.757 0.050 RESID 40 (F): H 8.282 8.282 8.104 0.178 RESID 41 (P): HA 4.487 4.487 4.695 -0.208 RESID 41 (P): CA 63.219 63.219 63.140 0.079 RESID 41 (P): CB 32.215 32.215 31.387 0.828 RESID 42 (A): N 123.001 123.001 121.569 1.432 RESID 42 (A): HA 4.358 4.358 4.392 -0.034 RESID 42 (A): CA 53.013 53.013 51.897 1.116 RESID 42 (A): CB 18.641 18.641 18.801 -0.160 RESID 42 (A): H 8.635 8.635 8.229 0.406 RESID 43 (G): N 108.291 108.291 107.423 0.868 RESID 43 (G): CA 45.466 45.466 44.799 0.667 RESID 43 (G): H 8.529 8.529 8.218 0.311 RESID 44 (T): N 113.961 113.961 118.131 -4.170 RESID 44 (T): HA 4.424 4.424 4.399 0.025 RESID 44 (T): CA 62.074 62.074 62.773 -0.699 RESID 44 (T): CB 70.259 70.259 69.476 0.783 RESID 44 (T): H 7.971 7.971 7.818 0.153 RESID 45 (S): N 120.467 120.467 121.797 -1.330 RESID 45 (S): HA 4.280 4.280 4.641 -0.361 RESID 45 (S): CA 58.274 58.274 58.028 0.246 RESID 45 (S): CB 63.906 63.906 64.168 -0.262 RESID 45 (S): H 8.644 8.644 8.623 0.021 RESID 46 (R): N 124.196 124.196 124.134 0.062 RESID 46 (R): HA 3.920 3.920 3.006 0.914 RESID 46 (R): CA 53.152 53.152 53.551 -0.399 RESID 46 (R): CB 29.902 29.902 28.585 1.317 RESID 46 (R): H 8.197 8.197 8.017 0.180 RESID 47 (P): HA 4.298 4.298 4.347 -0.049 RESID 47 (P): CA 62.818 62.818 62.192 0.626 RESID 47 (P): CB 32.186 32.186 32.459 -0.273 RESID 48 (G): N 108.071 108.071 106.857 1.214 RESID 48 (G): CA 45.679 45.679 44.945 0.734 RESID 48 (G): H 8.492 8.492 8.403 0.089 RESID 49 (T): N 111.151 111.151 111.671 -0.520 RESID 49 (T): HA 4.377 4.377 4.414 -0.037 RESID 49 (T): CA 60.690 60.690 60.755 -0.066 RESID 49 (T): CB 70.332 70.332 68.731 1.601 RESID 49 (T): H 7.669 7.669 7.547 0.122 RESID 50 (G): N 110.491 110.491 109.127 1.364 RESID 50 (G): CA 46.181 46.181 44.507 1.674 RESID 50 (G): H 8.459 8.459 7.630 0.829 RESID 51 (L): N 121.407 121.407 122.712 -1.305 RESID 51 (L): HA 4.282 4.282 4.273 0.009 RESID 51 (L): CA 56.368 56.368 55.021 1.347 RESID 51 (L): CB 42.819 42.819 42.282 0.537 RESID 51 (L): H 8.248 8.248 8.398 -0.150 RESID 52 (R): N 124.997 124.997 125.784 -0.787 RESID 52 (R): HA 5.847 5.847 4.754 1.093 RESID 52 (R): CA 54.131 54.131 54.839 -0.708 RESID 52 (R): CB 34.985 34.985 32.769 2.216 RESID 52 (R): H 8.639 8.639 8.414 0.225 RESID 53 (C): N 120.743 120.743 121.952 -1.209 RESID 53 (C): HA 3.493 3.493 4.689 -1.196 RESID 53 (C): CA 57.204 57.204 57.168 0.036 RESID 53 (C): CB 30.779 30.779 30.333 0.446 RESID 53 (C): H 8.933 8.933 8.542 0.391 RESID 54 (R): N 121.407 121.407 120.741 0.666 RESID 54 (R): HA 3.810 3.810 4.224 -0.414 RESID 54 (R): CA 59.387 59.387 59.312 0.075 RESID 54 (R): CB 28.883 28.883 29.564 -0.681 RESID 54 (R): H 10.380 10.380 8.862 1.518 RESID 55 (S): N 117.300 117.300 114.994 2.306 RESID 55 (S): HA 4.258 4.258 4.363 -0.105 RESID 55 (S): CA 61.216 61.216 61.212 0.004 RESID 55 (S): CB 62.830 62.830 62.973 -0.143 RESID 55 (S): H 8.228 8.228 8.098 0.130 RESID 56 (C): N 122.602 122.602 118.392 4.210 RESID 56 (C): HA 4.186 4.186 4.263 -0.077 RESID 56 (C): CA 61.242 61.242 60.910 0.332 RESID 56 (C): CB 29.916 29.916 26.232 3.684 RESID 56 (C): H 7.999 7.999 7.684 0.315 RESID 57 (S): N 115.430 115.430 112.905 2.525 RESID 57 (S): HA 4.266 4.266 4.421 -0.155 RESID 57 (S): CA 59.992 59.992 59.126 0.866 RESID 57 (S): CB 63.492 63.492 63.479 0.013 RESID 57 (S): H 7.938 7.938 7.948 -0.010 RESID 58 (G): N 109.391 109.391 110.053 -0.662 RESID 58 (G): CA 45.426 45.426 44.698 0.728 RESID 58 (G): H 8.013 8.013 7.724 0.289 RESID 59 (D): N 120.345 120.345 121.395 -1.050 RESID 59 (D): HA 4.591 4.591 4.804 -0.213 RESID 59 (D): CA 54.292 54.292 53.089 1.203 RESID 59 (D): CB 41.083 41.083 43.404 -2.321 RESID 59 (D): H 8.130 8.130 8.241 -0.111 RESID 60 (V): N 119.548 119.548 119.175 0.373 RESID 60 (V): HA 4.158 4.158 4.345 -0.187 RESID 60 (V): CA 61.915 61.915 61.750 0.165 RESID 60 (V): CB 32.515 32.515 33.062 -0.547 RESID 60 (V): H 8.072 8.072 8.373 -0.301 RESID 61 (T): N 121.407 121.407 120.326 1.081 RESID 61 (T): HA 4.509 4.509 4.652 -0.143 RESID 61 (T): CA 59.848 59.848 59.309 0.539 RESID 61 (T): CB 69.602 69.602 68.981 0.621 RESID 61 (T): H 8.335 8.335 8.277 0.058 RESID 62 (P): HA 4.362 4.362 4.358 0.004 RESID 62 (P): CA 62.903 62.903 62.612 0.291 RESID 62 (P): CB 31.949 31.949 32.205 -0.256 RESID 63 (A): N 125.923 125.923 126.128 -0.205 RESID 63 (A): HA 4.538 4.538 4.402 0.136 RESID 63 (A): CA 50.268 50.268 51.102 -0.834 RESID 63 (A): CB 17.700 17.700 18.290 -0.590 RESID 63 (A): H 8.368 8.368 8.158 0.210 RESID 64 (P): HA 4.410 4.410 4.395 0.015 RESID 64 (P): CA 62.897 62.897 62.719 0.178 RESID 64 (P): CB 31.924 31.924 32.452 -0.528 RESID 65 (V): N 120.526 120.526 119.584 0.942 RESID 65 (V): HA 4.073 4.073 4.317 -0.244 RESID 65 (V): CA 62.326 62.326 63.180 -0.854 RESID 65 (V): CB 32.080 32.080 32.020 0.060 RESID 65 (V): H 8.270 8.270 8.329 -0.059 N HA C CA CB H RESID 3 (M): 0.205 -0.196 ----- 1.012 -1.206 0.701 RESID 4 (E): -3.214 0.155 ----- -0.269 0.344 -0.307 RESID 5 (G): -7.146 ----- ----- 0.238 ----- -0.109 RESID 6 (Q): -3.098 0.015 ----- -1.125 -0.255 -0.315 RESID 7 (Q): 0.572 -0.183 ----- 1.069 1.101 0.757 RESID 8 (N): -3.259 -0.089 ----- 0.676 0.827 0.061 RESID 9 (L): -1.262 0.014 ----- 0.121 0.090 0.768 RESID 10 (A): -5.111 -0.216 ----- 0.684 -1.046 -0.158 RESID 11 (P): ----- 0.033 ----- 0.066 -0.231 ----- RESID 12 (G): 3.461 ----- ----- 0.230 ----- 0.351 RESID 13 (A): -1.388 -0.233 ----- 0.526 1.854 0.402 RESID 14 (R): -4.615 -0.457 ----- -1.178 -1.908 0.392 RESID 15 (C): -1.566 -0.662 ----- 0.313 4.518 -0.763 RESID 16 (G): 1.650 ----- ----- 0.001 ----- -0.157 RESID 17 (V): 0.868 0.112 ----- 0.173 0.730 0.784 RESID 18 (C): 1.035 -0.013 ----- -0.207 1.032 -0.347 RESID 19 (G): 1.884 ----- ----- 1.258 ----- -0.667 RESID 20 (D): 2.078 0.015 ----- -0.396 1.348 1.017 RESID 21 (G): 4.312 ----- ----- 0.227 ----- 0.125 RESID 22 (T): 3.261 -0.287 ----- 0.921 -1.465 1.154 RESID 23 (D): 2.727 0.007 ----- 0.089 -1.004 0.567 RESID 24 (V): -6.118 -0.900 ----- 0.871 -0.927 -0.542 RESID 25 (L): -3.817 -0.222 ----- -1.260 -0.878 -0.404 RESID 26 (R): -2.251 -0.435 ----- -0.867 -0.527 -0.213 RESID 27 (C): 4.649 -0.694 ----- 2.186 1.482 0.578 RESID 28 (T): 1.650 -0.205 ----- 0.006 0.673 -0.023 RESID 29 (H): 4.739 0.259 ----- 1.443 -0.708 1.018 RESID 30 (C): 4.606 -0.090 ----- 2.925 1.789 0.882 RESID 31 (A): -3.719 -0.300 ----- 2.665 -1.526 -0.881 RESID 32 (A): 0.045 -0.306 ----- 1.272 -1.477 0.799 RESID 33 (A): -3.398 -0.362 ----- -0.524 -0.232 -0.206 RESID 34 (F): -2.436 0.398 ----- -0.595 -1.400 0.323 RESID 35 (H): -3.120 0.046 ----- 1.737 -0.107 0.017 RESID 36 (W): 0.057 -0.231 ----- 0.167 -0.535 0.424 RESID 37 (R): -2.887 0.212 ----- -1.540 -0.507 0.665 RESID 38 (C): 0.782 -0.286 ----- 1.538 3.014 -0.600 RESID 39 (H): 1.064 -0.097 ----- 0.780 3.921 -0.123 RESID 40 (F): 0.877 -0.008 ----- -2.640 0.050 0.178 RESID 41 (P): ----- -0.208 ----- 0.079 0.828 ----- RESID 42 (A): 1.432 -0.034 ----- 1.116 -0.160 0.406 RESID 43 (G): 0.868 ----- ----- 0.667 ----- 0.311 RESID 44 (T): -4.170 0.025 ----- -0.699 0.783 0.153 RESID 45 (S): -1.330 -0.361 ----- 0.246 -0.262 0.021 RESID 46 (R): 0.062 0.914 ----- -0.399 1.317 0.180 RESID 47 (P): ----- -0.049 ----- 0.626 -0.273 ----- RESID 48 (G): 1.214 ----- ----- 0.734 ----- 0.089 RESID 49 (T): -0.520 -0.037 ----- -0.066 1.601 0.122 RESID 50 (G): 1.364 ----- ----- 1.674 ----- 0.829 RESID 51 (L): -1.305 0.009 ----- 1.347 0.537 -0.150 RESID 52 (R): -0.787 1.093 ----- -0.708 2.216 0.225 RESID 53 (C): -1.209 -1.196 ----- 0.036 0.446 0.391 RESID 54 (R): 0.666 -0.414 ----- 0.075 -0.681 1.518 RESID 55 (S): 2.306 -0.105 ----- 0.004 -0.143 0.130 RESID 56 (C): 4.210 -0.077 ----- 0.332 3.684 0.315 RESID 57 (S): 2.525 -0.155 ----- 0.866 0.013 -0.010 RESID 58 (G): -0.662 ----- ----- 0.728 ----- 0.289 RESID 59 (D): -1.050 -0.213 ----- 1.203 -2.321 -0.111 RESID 60 (V): 0.373 -0.187 ----- 0.165 -0.547 -0.301 RESID 61 (T): 1.081 -0.143 ----- 0.539 0.621 0.058 RESID 62 (P): ----- 0.004 ----- 0.291 -0.256 ----- RESID 63 (A): -0.205 0.136 ----- -0.834 -0.590 0.210 RESID 64 (P): ----- 0.015 ----- 0.178 -0.528 ----- RESID 65 (V): 0.942 -0.244 ----- -0.854 0.060 -0.059 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 59 Average Difference: 0.163 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 72 Average Difference: 0.047 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 64 Average Difference: -0.300 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 55 Average Difference: -0.262 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 59 Average Difference: -0.184 +/- 0.491 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.563 1.125 RESID 2 (A): HA 4.298 4.298 4.078 0.220 RESID 2 (A): CA 52.710 52.710 54.889 -2.179 RESID 2 (A): CB 19.235 19.235 17.334 1.901 RESID 2 (A): H 8.653 8.653 8.532 0.121 RESID 3 (M): N 119.289 119.289 116.253 3.036 RESID 3 (M): HA 4.426 4.426 4.588 -0.162 RESID 3 (M): CA 55.430 55.430 55.874 -0.444 RESID 3 (M): CB 32.532 32.532 33.727 -1.195 RESID 3 (M): H 8.545 8.545 8.031 0.514 RESID 4 (E): N 122.149 122.149 122.636 -0.487 RESID 4 (E): HA 4.244 4.244 4.389 -0.145 RESID 4 (E): CA 57.031 57.031 55.760 1.271 RESID 4 (E): CB 30.006 30.006 27.561 2.445 RESID 4 (E): H 8.440 8.440 8.556 -0.116 RESID 5 (G): N 110.051 110.051 109.622 0.429 RESID 5 (G): CA 45.408 45.408 46.400 -0.992 RESID 5 (G): H 8.500 8.500 8.236 0.264 RESID 6 (Q): N 119.509 119.509 119.318 0.191 RESID 6 (Q): HA 4.286 4.286 4.152 0.134 RESID 6 (Q): CA 56.000 56.000 55.926 0.074 RESID 6 (Q): CB 29.208 29.208 28.879 0.329 RESID 6 (Q): H 8.242 8.242 8.176 0.066 RESID 7 (Q): N 121.049 121.049 117.195 3.854 RESID 7 (Q): HA 4.261 4.261 4.088 0.173 RESID 7 (Q): CA 56.104 56.104 56.152 -0.048 RESID 7 (Q): CB 29.204 29.204 27.995 1.208 RESID 7 (Q): H 8.534 8.534 8.323 0.211 RESID 8 (N): N 119.289 119.289 116.881 2.408 RESID 8 (N): HA 4.645 4.645 4.762 -0.117 RESID 8 (N): CA 53.107 53.107 53.109 -0.003 RESID 8 (N): CB 38.519 38.519 39.225 -0.706 RESID 8 (N): H 8.486 8.486 8.355 0.131 RESID 9 (L): N 122.204 122.204 123.179 -0.975 RESID 9 (L): HA 4.291 4.291 4.541 -0.250 RESID 9 (L): CA 54.716 54.716 53.607 1.109 RESID 9 (L): CB 42.397 42.397 39.324 3.073 RESID 9 (L): H 8.145 8.145 8.096 0.049 RESID 10 (A): N 126.188 126.188 125.050 1.138 RESID 10 (A): HA 4.532 4.532 4.495 0.037 RESID 10 (A): CA 50.337 50.337 51.238 -0.901 RESID 10 (A): CB 17.793 17.793 18.826 -1.033 RESID 10 (A): H 8.324 8.324 7.511 0.813 RESID 11 (P): HA 4.364 4.364 4.360 0.004 RESID 11 (P): CA 63.908 63.908 63.576 0.332 RESID 11 (P): CB 31.869 31.869 32.328 -0.459 RESID 12 (G): N 108.951 108.951 107.870 1.081 RESID 12 (G): CA 45.221 45.221 44.312 0.909 RESID 12 (G): H 8.501 8.501 8.073 0.428 RESID 13 (A): N 123.134 123.134 124.785 -1.651 RESID 13 (A): HA 4.234 4.234 4.313 -0.079 RESID 13 (A): CA 52.109 52.109 52.170 -0.061 RESID 13 (A): CB 19.525 19.525 18.072 1.453 RESID 13 (A): H 7.957 7.957 8.357 -0.400 RESID 14 (R): N 116.759 116.759 120.854 -4.095 RESID 14 (R): HA 4.119 4.119 4.466 -0.347 RESID 14 (R): CA 53.810 53.810 55.630 -1.820 RESID 14 (R): CB 32.453 32.453 33.813 -1.360 RESID 14 (R): H 7.990 7.990 8.012 -0.022 RESID 15 (C): N 123.688 123.688 124.570 -0.882 RESID 15 (C): HA 4.017 4.017 4.553 -0.536 RESID 15 (C): CA 59.110 59.110 59.181 -0.071 RESID 15 (C): CB 31.057 31.057 26.444 4.613 RESID 15 (C): H 7.646 7.646 8.613 -0.967 RESID 16 (G): N 117.749 117.749 116.246 1.503 RESID 16 (G): CA 46.785 46.785 46.562 0.223 RESID 16 (G): H 8.916 8.916 8.971 -0.055 RESID 17 (V): N 122.602 122.602 121.578 1.024 RESID 17 (V): HA 4.014 4.014 3.915 0.099 RESID 17 (V): CA 65.031 65.031 64.846 0.185 RESID 17 (V): CB 32.840 32.840 32.106 0.734 RESID 17 (V): H 8.856 8.856 7.955 0.901 RESID 18 (C): N 115.430 115.430 114.321 1.109 RESID 18 (C): HA 4.926 4.926 4.946 -0.020 RESID 18 (C): CA 58.179 58.179 58.413 -0.234 RESID 18 (C): CB 31.611 31.611 30.836 0.775 RESID 18 (C): H 7.758 7.758 8.141 -0.383 RESID 19 (G): N 113.040 113.040 111.140 1.900 RESID 19 (G): CA 46.357 46.357 44.866 1.491 RESID 19 (G): H 8.029 8.029 8.514 -0.485 RESID 20 (D): N 123.399 123.399 120.868 2.531 RESID 20 (D): HA 5.007 5.007 4.793 0.214 RESID 20 (D): CA 53.514 53.514 53.124 0.390 RESID 20 (D): CB 44.542 44.542 43.089 1.453 RESID 20 (D): H 8.722 8.722 7.691 1.031 RESID 21 (G): N 111.371 111.371 109.228 2.143 RESID 21 (G): CA 45.107 45.107 44.692 0.415 RESID 21 (G): H 8.667 8.667 8.530 0.137 RESID 22 (T): N 118.220 118.220 117.678 0.542 RESID 22 (T): HA 3.979 3.979 4.310 -0.331 RESID 22 (T): CA 64.367 64.367 63.807 0.560 RESID 22 (T): CB 67.783 67.783 69.347 -1.564 RESID 22 (T): H 8.784 8.784 7.870 0.914 RESID 23 (D): N 127.251 127.251 124.069 3.182 RESID 23 (D): HA 4.301 4.301 4.293 0.008 RESID 23 (D): CA 55.427 55.427 55.024 0.403 RESID 23 (D): CB 39.039 39.039 40.433 -1.394 RESID 23 (D): H 9.376 9.376 8.865 0.511 RESID 24 (V): N 111.371 111.371 113.586 -2.215 RESID 24 (V): HA 3.560 3.560 4.499 -0.939 RESID 24 (V): CA 61.716 61.716 61.126 0.590 RESID 24 (V): CB 32.292 32.292 32.189 0.103 RESID 24 (V): H 7.402 7.402 7.927 -0.525 RESID 25 (L): N 123.908 123.908 127.681 -3.773 RESID 25 (L): HA 4.339 4.339 4.487 -0.148 RESID 25 (L): CA 52.522 52.522 54.156 -1.633 RESID 25 (L): CB 42.442 42.442 42.839 -0.397 RESID 25 (L): H 8.328 8.328 8.854 -0.526 RESID 26 (R): N 116.626 116.626 119.009 -2.383 RESID 26 (R): HA 5.101 5.101 5.339 -0.238 RESID 26 (R): CA 52.655 52.655 53.353 -0.698 RESID 26 (R): CB 31.668 31.668 31.298 0.370 RESID 26 (R): H 7.877 7.877 8.240 -0.363 RESID 27 (C): N 126.328 126.328 124.713 1.615 RESID 27 (C): HA 4.315 4.315 4.710 -0.395 RESID 27 (C): CA 60.398 60.398 59.476 0.922 RESID 27 (C): CB 30.667 30.667 28.755 1.912 RESID 27 (C): H 9.182 9.182 8.546 0.636 RESID 28 (T): N 122.470 122.470 122.078 0.392 RESID 28 (T): HA 4.166 4.166 4.445 -0.279 RESID 28 (T): CA 64.686 64.686 64.107 0.579 RESID 28 (T): CB 69.846 69.846 69.096 0.750 RESID 28 (T): H 8.956 8.956 9.010 -0.054 RESID 29 (H): N 123.908 123.908 119.664 4.244 RESID 29 (H): HA 4.909 4.909 4.585 0.324 RESID 29 (H): CA 58.104 58.104 57.295 0.809 RESID 29 (H): CB 30.545 30.545 30.997 -0.452 RESID 29 (H): H 9.464 9.464 8.512 0.952 RESID 30 (C): N 119.946 119.946 114.731 5.215 RESID 30 (C): HA 4.811 4.811 4.774 0.037 RESID 30 (C): CA 59.090 59.090 56.709 2.381 RESID 30 (C): CB 32.898 32.898 30.571 2.327 RESID 30 (C): H 8.710 8.710 7.828 0.882 RESID 31 (A): N 120.477 120.477 124.771 -4.294 RESID 31 (A): HA 4.284 4.284 4.508 -0.224 RESID 31 (A): CA 54.490 54.490 51.836 2.654 RESID 31 (A): CB 17.418 17.418 18.962 -1.544 RESID 31 (A): H 7.626 7.626 8.334 -0.708 RESID 32 (A): N 125.524 125.524 125.281 0.243 RESID 32 (A): HA 4.246 4.246 4.560 -0.314 RESID 32 (A): CA 53.840 53.840 52.565 1.276 RESID 32 (A): CB 20.334 20.334 21.849 -1.515 RESID 32 (A): H 9.152 9.152 8.328 0.824 RESID 33 (A): N 123.257 123.257 125.965 -2.708 RESID 33 (A): HA 5.410 5.410 5.854 -0.444 RESID 33 (A): CA 49.806 49.806 50.199 -0.393 RESID 33 (A): CB 19.628 19.628 20.574 -0.946 RESID 33 (A): H 8.490 8.490 8.679 -0.189 RESID 34 (F): N 118.220 118.220 119.860 -1.640 RESID 34 (F): HA 5.074 5.074 4.729 0.345 RESID 34 (F): CA 55.762 55.762 56.725 -0.963 RESID 34 (F): CB 39.222 39.222 40.657 -1.435 RESID 34 (F): H 8.948 8.948 8.454 0.494 RESID 35 (H): N 116.759 116.759 120.182 -3.423 RESID 35 (H): HA 4.886 4.886 4.917 -0.031 RESID 35 (H): CA 56.138 56.138 54.522 1.616 RESID 35 (H): CB 32.023 32.023 31.677 0.346 RESID 35 (H): H 7.932 7.932 8.178 -0.246 RESID 36 (W): N 127.649 127.649 127.784 -0.135 RESID 36 (W): HA 4.438 4.438 4.675 -0.237 RESID 36 (W): CA 62.373 62.373 62.045 0.328 RESID 36 (W): CB 29.324 29.324 29.916 -0.592 RESID 36 (W): H 9.421 9.421 9.101 0.320 RESID 37 (R): N 113.040 113.040 115.272 -2.232 RESID 37 (R): HA 4.404 4.404 4.378 0.026 RESID 37 (R): CA 57.473 57.473 58.695 -1.222 RESID 37 (R): CB 29.167 29.167 29.775 -0.608 RESID 37 (R): H 9.075 9.075 8.557 0.518 RESID 38 (C): N 116.493 116.493 115.710 0.783 RESID 38 (C): HA 4.218 4.218 4.596 -0.378 RESID 38 (C): CA 62.459 62.459 59.953 2.506 RESID 38 (C): CB 29.676 29.676 27.062 2.614 RESID 38 (C): H 7.169 7.169 7.865 -0.696 RESID 39 (H): N 118.220 118.220 117.711 0.509 RESID 39 (H): HA 4.223 4.223 4.364 -0.141 RESID 39 (H): CA 58.476 58.476 58.264 0.212 RESID 39 (H): CB 35.340 35.340 31.443 3.897 RESID 39 (H): H 7.562 7.562 7.664 -0.102 RESID 40 (F): N 117.157 117.157 117.527 -0.370 RESID 40 (F): HA 4.783 4.783 4.688 0.095 RESID 40 (F): CA 52.659 52.659 55.445 -2.786 RESID 40 (F): CB 38.807 38.807 39.690 -0.883 RESID 40 (F): H 8.282 8.282 8.072 0.210 RESID 41 (P): HA 4.487 4.487 4.590 -0.103 RESID 41 (P): CA 63.219 63.219 62.662 0.557 RESID 41 (P): CB 32.215 32.215 32.419 -0.204 RESID 42 (A): N 123.001 123.001 122.948 0.053 RESID 42 (A): HA 4.358 4.358 4.250 0.108 RESID 42 (A): CA 53.013 53.013 54.300 -1.287 RESID 42 (A): CB 18.641 18.641 18.781 -0.140 RESID 42 (A): H 8.635 8.635 8.475 0.160 RESID 43 (G): N 108.291 108.291 104.814 3.477 RESID 43 (G): CA 45.466 45.466 45.048 0.418 RESID 43 (G): H 8.529 8.529 8.273 0.256 RESID 44 (T): N 113.961 113.961 119.091 -5.130 RESID 44 (T): HA 4.424 4.424 4.501 -0.077 RESID 44 (T): CA 62.074 62.074 62.145 -0.071 RESID 44 (T): CB 70.259 70.259 69.790 0.469 RESID 44 (T): H 7.971 7.971 7.731 0.240 RESID 45 (S): N 120.467 120.467 121.980 -1.513 RESID 45 (S): HA 4.280 4.280 4.593 -0.313 RESID 45 (S): CA 58.274 58.274 57.924 0.350 RESID 45 (S): CB 63.906 63.906 63.946 -0.040 RESID 45 (S): H 8.644 8.644 8.688 -0.044 RESID 46 (R): N 124.196 124.196 125.306 -1.110 RESID 46 (R): HA 3.920 3.920 3.194 0.726 RESID 46 (R): CA 53.152 53.152 53.447 -0.295 RESID 46 (R): CB 29.902 29.902 30.336 -0.434 RESID 46 (R): H 8.197 8.197 8.362 -0.165 RESID 47 (P): HA 4.298 4.298 4.422 -0.124 RESID 47 (P): CA 62.818 62.818 62.097 0.721 RESID 47 (P): CB 32.186 32.186 32.650 -0.464 RESID 48 (G): N 108.071 108.071 108.559 -0.488 RESID 48 (G): CA 45.679 45.679 45.779 -0.100 RESID 48 (G): H 8.492 8.492 8.483 0.009 RESID 49 (T): N 111.151 111.151 111.319 -0.168 RESID 49 (T): HA 4.377 4.377 4.414 -0.037 RESID 49 (T): CA 60.690 60.690 61.948 -1.258 RESID 49 (T): CB 70.332 70.332 69.888 0.444 RESID 49 (T): H 7.669 7.669 7.654 0.015 RESID 50 (G): N 110.491 110.491 112.166 -1.675 RESID 50 (G): CA 46.181 46.181 44.257 1.924 RESID 50 (G): H 8.459 8.459 8.037 0.422 RESID 51 (L): N 121.407 121.407 122.876 -1.469 RESID 51 (L): HA 4.282 4.282 4.415 -0.133 RESID 51 (L): CA 56.368 56.368 54.923 1.445 RESID 51 (L): CB 42.819 42.819 42.597 0.222 RESID 51 (L): H 8.248 8.248 7.664 0.584 RESID 52 (R): N 124.997 124.997 125.592 -0.595 RESID 52 (R): HA 5.847 5.847 4.831 1.016 RESID 52 (R): CA 54.131 54.131 54.603 -0.472 RESID 52 (R): CB 34.985 34.985 33.192 1.793 RESID 52 (R): H 8.639 8.639 8.468 0.171 RESID 53 (C): N 120.743 120.743 121.954 -1.211 RESID 53 (C): HA 3.493 3.493 4.039 -0.546 RESID 53 (C): CA 57.204 57.204 57.597 -0.393 RESID 53 (C): CB 30.779 30.779 28.716 2.063 RESID 53 (C): H 8.933 8.933 8.625 0.308 RESID 54 (R): N 121.407 121.407 120.691 0.716 RESID 54 (R): HA 3.810 3.810 3.995 -0.185 RESID 54 (R): CA 59.387 59.387 59.310 0.077 RESID 54 (R): CB 28.883 28.883 29.513 -0.630 RESID 54 (R): H 10.380 10.380 8.686 1.694 RESID 55 (S): N 117.300 117.300 114.252 3.048 RESID 55 (S): HA 4.258 4.258 4.289 -0.031 RESID 55 (S): CA 61.216 61.216 61.085 0.131 RESID 55 (S): CB 62.830 62.830 63.098 -0.268 RESID 55 (S): H 8.228 8.228 8.019 0.209 RESID 56 (C): N 122.602 122.602 119.712 2.890 RESID 56 (C): HA 4.186 4.186 4.326 -0.140 RESID 56 (C): CA 61.242 61.242 60.863 0.379 RESID 56 (C): CB 29.916 29.916 25.758 4.158 RESID 56 (C): H 7.999 7.999 7.991 0.008 RESID 57 (S): N 115.430 115.430 114.647 0.783 RESID 57 (S): HA 4.266 4.266 4.418 -0.152 RESID 57 (S): CA 59.992 59.992 60.215 -0.223 RESID 57 (S): CB 63.492 63.492 63.077 0.415 RESID 57 (S): H 7.938 7.938 8.309 -0.371 RESID 58 (G): N 109.391 109.391 110.815 -1.424 RESID 58 (G): CA 45.426 45.426 44.461 0.965 RESID 58 (G): H 8.013 8.013 7.425 0.588 RESID 59 (D): N 120.345 120.345 123.122 -2.777 RESID 59 (D): HA 4.591 4.591 4.650 -0.059 RESID 59 (D): CA 54.292 54.292 53.923 0.369 RESID 59 (D): CB 41.083 41.083 42.292 -1.209 RESID 59 (D): H 8.130 8.130 7.778 0.352 RESID 60 (V): N 119.548 119.548 125.438 -5.890 RESID 60 (V): HA 4.158 4.158 4.405 -0.247 RESID 60 (V): CA 61.915 61.915 61.618 0.297 RESID 60 (V): CB 32.515 32.515 33.256 -0.741 RESID 60 (V): H 8.072 8.072 8.407 -0.335 RESID 61 (T): N 121.407 121.407 121.535 -0.128 RESID 61 (T): HA 4.509 4.509 4.713 -0.204 RESID 61 (T): CA 59.848 59.848 59.584 0.264 RESID 61 (T): CB 69.602 69.602 69.015 0.587 RESID 61 (T): H 8.335 8.335 8.186 0.149 RESID 62 (P): HA 4.362 4.362 4.495 -0.133 RESID 62 (P): CA 62.903 62.903 62.885 0.018 RESID 62 (P): CB 31.949 31.949 32.346 -0.397 RESID 63 (A): N 125.923 125.923 126.649 -0.726 RESID 63 (A): HA 4.538 4.538 4.533 0.005 RESID 63 (A): CA 50.268 50.268 50.331 -0.063 RESID 63 (A): CB 17.700 17.700 19.034 -1.334 RESID 63 (A): H 8.368 8.368 8.337 0.031 RESID 64 (P): HA 4.410 4.410 4.489 -0.079 RESID 64 (P): CA 62.897 62.897 63.051 -0.154 RESID 64 (P): CB 31.924 31.924 29.954 1.970 RESID 65 (V): N 120.526 120.526 122.622 -2.096 RESID 65 (V): HA 4.073 4.073 4.218 -0.145 RESID 65 (V): CA 62.326 62.326 62.291 0.035 RESID 65 (V): CB 32.080 32.080 31.620 0.460 RESID 65 (V): H 8.270 8.270 8.024 0.246 N HA C CA CB H RESID 3 (M): 3.036 -0.162 ----- -0.444 -1.195 0.514 RESID 4 (E): -0.487 -0.145 ----- 1.271 2.445 -0.116 RESID 5 (G): 0.429 ----- ----- -0.992 ----- 0.264 RESID 6 (Q): 0.191 0.134 ----- 0.074 0.329 0.066 RESID 7 (Q): 3.854 0.173 ----- -0.048 1.208 0.211 RESID 8 (N): 2.408 -0.117 ----- -0.003 -0.706 0.131 RESID 9 (L): -0.975 -0.250 ----- 1.109 3.073 0.049 RESID 10 (A): 1.138 0.037 ----- -0.901 -1.033 0.813 RESID 11 (P): ----- 0.004 ----- 0.332 -0.459 ----- RESID 12 (G): 1.081 ----- ----- 0.909 ----- 0.428 RESID 13 (A): -1.651 -0.079 ----- -0.061 1.453 -0.400 RESID 14 (R): -4.095 -0.347 ----- -1.820 -1.360 -0.022 RESID 15 (C): -0.882 -0.536 ----- -0.071 4.613 -0.967 RESID 16 (G): 1.503 ----- ----- 0.223 ----- -0.055 RESID 17 (V): 1.024 0.099 ----- 0.185 0.734 0.901 RESID 18 (C): 1.109 -0.020 ----- -0.234 0.775 -0.383 RESID 19 (G): 1.900 ----- ----- 1.491 ----- -0.485 RESID 20 (D): 2.531 0.214 ----- 0.390 1.453 1.031 RESID 21 (G): 2.143 ----- ----- 0.415 ----- 0.137 RESID 22 (T): 0.542 -0.331 ----- 0.560 -1.564 0.914 RESID 23 (D): 3.182 0.008 ----- 0.403 -1.394 0.511 RESID 24 (V): -2.215 -0.939 ----- 0.590 0.103 -0.525 RESID 25 (L): -3.773 -0.148 ----- -1.633 -0.397 -0.526 RESID 26 (R): -2.383 -0.238 ----- -0.698 0.370 -0.363 RESID 27 (C): 1.615 -0.395 ----- 0.922 1.912 0.636 RESID 28 (T): 0.392 -0.279 ----- 0.579 0.750 -0.054 RESID 29 (H): 4.244 0.324 ----- 0.809 -0.452 0.952 RESID 30 (C): 5.215 0.037 ----- 2.381 2.327 0.882 RESID 31 (A): -4.294 -0.224 ----- 2.654 -1.544 -0.708 RESID 32 (A): 0.243 -0.314 ----- 1.276 -1.515 0.824 RESID 33 (A): -2.708 -0.444 ----- -0.393 -0.946 -0.189 RESID 34 (F): -1.640 0.345 ----- -0.963 -1.435 0.494 RESID 35 (H): -3.423 -0.031 ----- 1.616 0.346 -0.246 RESID 36 (W): -0.135 -0.237 ----- 0.328 -0.592 0.320 RESID 37 (R): -2.232 0.026 ----- -1.222 -0.608 0.518 RESID 38 (C): 0.783 -0.378 ----- 2.506 2.614 -0.696 RESID 39 (H): 0.509 -0.141 ----- 0.212 3.897 -0.102 RESID 40 (F): -0.370 0.095 ----- -2.786 -0.883 0.210 RESID 41 (P): ----- -0.103 ----- 0.557 -0.204 ----- RESID 42 (A): 0.053 0.108 ----- -1.287 -0.140 0.160 RESID 43 (G): 3.477 ----- ----- 0.418 ----- 0.256 RESID 44 (T): -5.130 -0.077 ----- -0.071 0.469 0.240 RESID 45 (S): -1.513 -0.313 ----- 0.350 -0.040 -0.044 RESID 46 (R): -1.110 0.726 ----- -0.295 -0.434 -0.165 RESID 47 (P): ----- -0.124 ----- 0.721 -0.464 ----- RESID 48 (G): -0.488 ----- ----- -0.100 ----- 0.009 RESID 49 (T): -0.168 -0.037 ----- -1.258 0.444 0.015 RESID 50 (G): -1.675 ----- ----- 1.924 ----- 0.422 RESID 51 (L): -1.469 -0.133 ----- 1.445 0.222 0.584 RESID 52 (R): -0.595 1.016 ----- -0.472 1.793 0.171 RESID 53 (C): -1.211 -0.546 ----- -0.393 2.063 0.308 RESID 54 (R): 0.716 -0.185 ----- 0.077 -0.630 1.694 RESID 55 (S): 3.048 -0.031 ----- 0.131 -0.268 0.209 RESID 56 (C): 2.890 -0.140 ----- 0.379 4.158 0.008 RESID 57 (S): 0.783 -0.152 ----- -0.223 0.415 -0.371 RESID 58 (G): -1.424 ----- ----- 0.965 ----- 0.588 RESID 59 (D): -2.777 -0.059 ----- 0.369 -1.209 0.352 RESID 60 (V): -5.890 -0.247 ----- 0.297 -0.741 -0.335 RESID 61 (T): -0.128 -0.204 ----- 0.264 0.587 0.149 RESID 62 (P): ----- -0.133 ----- 0.018 -0.397 ----- RESID 63 (A): -0.726 0.005 ----- -0.063 -1.334 0.031 RESID 64 (P): ----- -0.079 ----- -0.154 1.970 ----- RESID 65 (V): -2.096 -0.145 ----- 0.035 0.460 0.246 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 59 Average Difference: 0.110 +/- 2.350 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 72 Average Difference: 0.059 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 64 Average Difference: -0.163 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.554 ppm Count: 55 Average Difference: -0.381 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 59 Average Difference: -0.163 +/- 0.490 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 125.692 -2.004 RESID 2 (A): HA 4.298 4.298 4.421 -0.123 RESID 2 (A): CA 52.710 52.710 51.943 0.767 RESID 2 (A): CB 19.235 19.235 18.523 0.712 RESID 2 (A): H 8.653 8.653 8.494 0.159 RESID 3 (M): N 119.289 119.289 117.963 1.326 RESID 3 (M): HA 4.426 4.426 4.035 0.391 RESID 3 (M): CA 55.430 55.430 55.985 -0.555 RESID 3 (M): CB 32.532 32.532 30.617 1.915 RESID 3 (M): H 8.545 8.545 8.750 -0.205 RESID 4 (E): N 122.149 122.149 121.115 1.034 RESID 4 (E): HA 4.244 4.244 4.374 -0.130 RESID 4 (E): CA 57.031 57.031 57.099 -0.069 RESID 4 (E): CB 30.006 30.006 30.557 -0.551 RESID 4 (E): H 8.440 8.440 7.539 0.901 RESID 5 (G): N 110.051 110.051 112.800 -2.749 RESID 5 (G): CA 45.408 45.408 44.975 0.433 RESID 5 (G): H 8.500 8.500 8.482 0.018 RESID 6 (Q): N 119.509 119.509 115.710 3.799 RESID 6 (Q): HA 4.286 4.286 3.873 0.413 RESID 6 (Q): CA 56.000 56.000 56.681 -0.681 RESID 6 (Q): CB 29.208 29.208 26.962 2.246 RESID 6 (Q): H 8.242 8.242 8.540 -0.298 RESID 7 (Q): N 121.049 121.049 116.467 4.582 RESID 7 (Q): HA 4.261 4.261 4.276 -0.015 RESID 7 (Q): CA 56.104 56.104 55.999 0.105 RESID 7 (Q): CB 29.204 29.204 29.483 -0.279 RESID 7 (Q): H 8.534 8.534 7.986 0.548 RESID 8 (N): N 119.289 119.289 118.136 1.153 RESID 8 (N): HA 4.645 4.645 4.723 -0.078 RESID 8 (N): CA 53.107 53.107 52.806 0.301 RESID 8 (N): CB 38.519 38.519 39.399 -0.880 RESID 8 (N): H 8.486 8.486 8.064 0.422 RESID 9 (L): N 122.204 122.204 126.902 -4.698 RESID 9 (L): HA 4.291 4.291 4.580 -0.289 RESID 9 (L): CA 54.716 54.716 54.230 0.486 RESID 9 (L): CB 42.397 42.397 41.714 0.683 RESID 9 (L): H 8.145 8.145 8.627 -0.482 RESID 10 (A): N 126.188 126.188 129.698 -3.510 RESID 10 (A): HA 4.532 4.532 4.659 -0.127 RESID 10 (A): CA 50.337 50.337 50.115 0.222 RESID 10 (A): CB 17.793 17.793 19.113 -1.321 RESID 10 (A): H 8.324 8.324 8.233 0.091 RESID 11 (P): HA 4.364 4.364 4.412 -0.048 RESID 11 (P): CA 63.908 63.908 62.977 0.931 RESID 11 (P): CB 31.869 31.869 30.601 1.268 RESID 12 (G): N 108.951 108.951 106.393 2.558 RESID 12 (G): CA 45.221 45.221 44.679 0.542 RESID 12 (G): H 8.501 8.501 8.100 0.401 RESID 13 (A): N 123.134 123.134 125.393 -2.259 RESID 13 (A): HA 4.234 4.234 4.328 -0.094 RESID 13 (A): CA 52.109 52.109 51.791 0.318 RESID 13 (A): CB 19.525 19.525 17.414 2.111 RESID 13 (A): H 7.957 7.957 8.085 -0.128 RESID 14 (R): N 116.759 116.759 121.123 -4.364 RESID 14 (R): HA 4.119 4.119 4.527 -0.408 RESID 14 (R): CA 53.810 53.810 55.620 -1.810 RESID 14 (R): CB 32.453 32.453 34.071 -1.618 RESID 14 (R): H 7.990 7.990 8.097 -0.107 RESID 15 (C): N 123.688 123.688 126.828 -3.140 RESID 15 (C): HA 4.017 4.017 5.009 -0.992 RESID 15 (C): CA 59.110 59.110 57.929 1.181 RESID 15 (C): CB 31.057 31.057 26.987 4.070 RESID 15 (C): H 7.646 7.646 8.464 -0.818 RESID 16 (G): N 117.749 117.749 116.027 1.722 RESID 16 (G): CA 46.785 46.785 46.952 -0.167 RESID 16 (G): H 8.916 8.916 9.059 -0.143 RESID 17 (V): N 122.602 122.602 121.382 1.220 RESID 17 (V): HA 4.014 4.014 3.902 0.112 RESID 17 (V): CA 65.031 65.031 64.481 0.550 RESID 17 (V): CB 32.840 32.840 31.732 1.108 RESID 17 (V): H 8.856 8.856 8.085 0.771 RESID 18 (C): N 115.430 115.430 113.549 1.881 RESID 18 (C): HA 4.926 4.926 4.974 -0.048 RESID 18 (C): CA 58.179 58.179 57.866 0.313 RESID 18 (C): CB 31.611 31.611 30.994 0.617 RESID 18 (C): H 7.758 7.758 7.885 -0.127 RESID 19 (G): N 113.040 113.040 111.017 2.023 RESID 19 (G): CA 46.357 46.357 45.016 1.341 RESID 19 (G): H 8.029 8.029 8.781 -0.752 RESID 20 (D): N 123.399 123.399 123.725 -0.326 RESID 20 (D): HA 5.007 5.007 4.901 0.106 RESID 20 (D): CA 53.514 53.514 55.452 -1.938 RESID 20 (D): CB 44.542 44.542 41.771 2.771 RESID 20 (D): H 8.722 8.722 7.851 0.871 RESID 21 (G): N 111.371 111.371 109.577 1.794 RESID 21 (G): CA 45.107 45.107 45.219 -0.112 RESID 21 (G): H 8.667 8.667 8.626 0.041 RESID 22 (T): N 118.220 118.220 115.249 2.971 RESID 22 (T): HA 3.979 3.979 4.363 -0.384 RESID 22 (T): CA 64.367 64.367 63.056 1.311 RESID 22 (T): CB 67.783 67.783 69.437 -1.654 RESID 22 (T): H 8.784 8.784 7.563 1.221 RESID 23 (D): N 127.251 127.251 124.018 3.233 RESID 23 (D): HA 4.301 4.301 4.292 0.009 RESID 23 (D): CA 55.427 55.427 55.625 -0.198 RESID 23 (D): CB 39.039 39.039 39.760 -0.721 RESID 23 (D): H 9.376 9.376 8.771 0.605 RESID 24 (V): N 111.371 111.371 117.391 -6.020 RESID 24 (V): HA 3.560 3.560 4.244 -0.684 RESID 24 (V): CA 61.716 61.716 61.184 0.532 RESID 24 (V): CB 32.292 32.292 33.219 -0.927 RESID 24 (V): H 7.402 7.402 7.907 -0.505 RESID 25 (L): N 123.908 123.908 127.102 -3.194 RESID 25 (L): HA 4.339 4.339 4.538 -0.199 RESID 25 (L): CA 52.522 52.522 53.748 -1.226 RESID 25 (L): CB 42.442 42.442 43.080 -0.638 RESID 25 (L): H 8.328 8.328 8.654 -0.326 RESID 26 (R): N 116.626 116.626 121.674 -5.048 RESID 26 (R): HA 5.101 5.101 5.168 -0.067 RESID 26 (R): CA 52.655 52.655 54.555 -1.900 RESID 26 (R): CB 31.668 31.668 31.267 0.401 RESID 26 (R): H 7.877 7.877 8.109 -0.232 RESID 27 (C): N 126.328 126.328 127.003 -0.675 RESID 27 (C): HA 4.315 4.315 4.780 -0.465 RESID 27 (C): CA 60.398 60.398 59.393 1.005 RESID 27 (C): CB 30.667 30.667 28.499 2.168 RESID 27 (C): H 9.182 9.182 8.594 0.588 RESID 28 (T): N 122.470 122.470 122.758 -0.288 RESID 28 (T): HA 4.166 4.166 4.362 -0.196 RESID 28 (T): CA 64.686 64.686 63.624 1.062 RESID 28 (T): CB 69.846 69.846 68.733 1.113 RESID 28 (T): H 8.956 8.956 8.993 -0.037 RESID 29 (H): N 123.908 123.908 119.256 4.652 RESID 29 (H): HA 4.909 4.909 4.658 0.251 RESID 29 (H): CA 58.104 58.104 57.254 0.850 RESID 29 (H): CB 30.545 30.545 31.468 -0.923 RESID 29 (H): H 9.464 9.464 8.202 1.262 RESID 30 (C): N 119.946 119.946 115.288 4.658 RESID 30 (C): HA 4.811 4.811 4.774 0.037 RESID 30 (C): CA 59.090 59.090 56.703 2.387 RESID 30 (C): CB 32.898 32.898 30.459 2.439 RESID 30 (C): H 8.710 8.710 7.798 0.912 RESID 31 (A): N 120.477 120.477 124.721 -4.244 RESID 31 (A): HA 4.284 4.284 4.491 -0.207 RESID 31 (A): CA 54.490 54.490 51.816 2.674 RESID 31 (A): CB 17.418 17.418 18.971 -1.553 RESID 31 (A): H 7.626 7.626 8.348 -0.722 RESID 32 (A): N 125.524 125.524 125.638 -0.114 RESID 32 (A): HA 4.246 4.246 4.481 -0.235 RESID 32 (A): CA 53.840 53.840 52.641 1.199 RESID 32 (A): CB 20.334 20.334 21.852 -1.518 RESID 32 (A): H 9.152 9.152 8.279 0.873 RESID 33 (A): N 123.257 123.257 128.009 -4.752 RESID 33 (A): HA 5.410 5.410 5.622 -0.212 RESID 33 (A): CA 49.806 49.806 50.165 -0.359 RESID 33 (A): CB 19.628 19.628 20.154 -0.525 RESID 33 (A): H 8.490 8.490 8.829 -0.339 RESID 34 (F): N 118.220 118.220 120.505 -2.285 RESID 34 (F): HA 5.074 5.074 4.861 0.213 RESID 34 (F): CA 55.762 55.762 56.311 -0.549 RESID 34 (F): CB 39.222 39.222 40.884 -1.662 RESID 34 (F): H 8.948 8.948 8.640 0.308 RESID 35 (H): N 116.759 116.759 119.480 -2.721 RESID 35 (H): HA 4.886 4.886 4.911 -0.025 RESID 35 (H): CA 56.138 56.138 54.413 1.725 RESID 35 (H): CB 32.023 32.023 32.539 -0.516 RESID 35 (H): H 7.932 7.932 8.035 -0.103 RESID 36 (W): N 127.649 127.649 126.247 1.402 RESID 36 (W): HA 4.438 4.438 4.702 -0.264 RESID 36 (W): CA 62.373 62.373 62.369 0.004 RESID 36 (W): CB 29.324 29.324 30.031 -0.707 RESID 36 (W): H 9.421 9.421 9.136 0.285 RESID 37 (R): N 113.040 113.040 115.905 -2.865 RESID 37 (R): HA 4.404 4.404 4.419 -0.015 RESID 37 (R): CA 57.473 57.473 58.668 -1.195 RESID 37 (R): CB 29.167 29.167 29.775 -0.608 RESID 37 (R): H 9.075 9.075 8.618 0.457 RESID 38 (C): N 116.493 116.493 115.937 0.556 RESID 38 (C): HA 4.218 4.218 4.588 -0.370 RESID 38 (C): CA 62.459 62.459 60.030 2.429 RESID 38 (C): CB 29.676 29.676 26.954 2.722 RESID 38 (C): H 7.169 7.169 7.779 -0.610 RESID 39 (H): N 118.220 118.220 116.416 1.804 RESID 39 (H): HA 4.223 4.223 4.393 -0.170 RESID 39 (H): CA 58.476 58.476 57.567 0.909 RESID 39 (H): CB 35.340 35.340 31.387 3.953 RESID 39 (H): H 7.562 7.562 7.709 -0.147 RESID 40 (F): N 117.157 117.157 118.113 -0.956 RESID 40 (F): HA 4.783 4.783 4.736 0.047 RESID 40 (F): CA 52.659 52.659 55.227 -2.568 RESID 40 (F): CB 38.807 38.807 38.961 -0.154 RESID 40 (F): H 8.282 8.282 8.196 0.086 RESID 41 (P): HA 4.487 4.487 4.527 -0.040 RESID 41 (P): CA 63.219 63.219 62.633 0.586 RESID 41 (P): CB 32.215 32.215 32.282 -0.067 RESID 42 (A): N 123.001 123.001 123.599 -0.598 RESID 42 (A): HA 4.358 4.358 4.223 0.135 RESID 42 (A): CA 53.013 53.013 53.847 -0.834 RESID 42 (A): CB 18.641 18.641 18.690 -0.049 RESID 42 (A): H 8.635 8.635 8.544 0.091 RESID 43 (G): N 108.291 108.291 105.145 3.146 RESID 43 (G): CA 45.466 45.466 45.064 0.402 RESID 43 (G): H 8.529 8.529 8.176 0.353 RESID 44 (T): N 113.961 113.961 119.128 -5.167 RESID 44 (T): HA 4.424 4.424 4.566 -0.142 RESID 44 (T): CA 62.074 62.074 62.202 -0.128 RESID 44 (T): CB 70.259 70.259 69.909 0.351 RESID 44 (T): H 7.971 7.971 7.804 0.167 RESID 45 (S): N 120.467 120.467 120.921 -0.454 RESID 45 (S): HA 4.280 4.280 4.610 -0.330 RESID 45 (S): CA 58.274 58.274 57.879 0.395 RESID 45 (S): CB 63.906 63.906 64.055 -0.148 RESID 45 (S): H 8.644 8.644 8.638 0.006 RESID 46 (R): N 124.196 124.196 124.860 -0.664 RESID 46 (R): HA 3.920 3.920 3.360 0.560 RESID 46 (R): CA 53.152 53.152 53.455 -0.303 RESID 46 (R): CB 29.902 29.902 29.993 -0.091 RESID 46 (R): H 8.197 8.197 8.357 -0.160 RESID 47 (P): HA 4.298 4.298 4.386 -0.088 RESID 47 (P): CA 62.818 62.818 62.359 0.459 RESID 47 (P): CB 32.186 32.186 32.302 -0.116 RESID 48 (G): N 108.071 108.071 110.479 -2.408 RESID 48 (G): CA 45.679 45.679 45.637 0.042 RESID 48 (G): H 8.492 8.492 8.530 -0.038 RESID 49 (T): N 111.151 111.151 114.522 -3.371 RESID 49 (T): HA 4.377 4.377 4.450 -0.073 RESID 49 (T): CA 60.690 60.690 61.583 -0.893 RESID 49 (T): CB 70.332 70.332 69.547 0.785 RESID 49 (T): H 7.669 7.669 7.561 0.108 RESID 50 (G): N 110.491 110.491 111.006 -0.515 RESID 50 (G): CA 46.181 46.181 44.770 1.411 RESID 50 (G): H 8.459 8.459 7.970 0.489 RESID 51 (L): N 121.407 121.407 121.272 0.135 RESID 51 (L): HA 4.282 4.282 4.410 -0.128 RESID 51 (L): CA 56.368 56.368 55.272 1.096 RESID 51 (L): CB 42.819 42.819 42.292 0.527 RESID 51 (L): H 8.248 8.248 8.144 0.104 RESID 52 (R): N 124.997 124.997 125.171 -0.174 RESID 52 (R): HA 5.847 5.847 4.876 0.971 RESID 52 (R): CA 54.131 54.131 54.876 -0.745 RESID 52 (R): CB 34.985 34.985 32.912 2.073 RESID 52 (R): H 8.639 8.639 8.605 0.034 RESID 53 (C): N 120.743 120.743 121.927 -1.184 RESID 53 (C): HA 3.493 3.493 3.988 -0.495 RESID 53 (C): CA 57.204 57.204 56.975 0.229 RESID 53 (C): CB 30.779 30.779 29.426 1.353 RESID 53 (C): H 8.933 8.933 8.553 0.380 RESID 54 (R): N 121.407 121.407 121.144 0.263 RESID 54 (R): HA 3.810 3.810 3.927 -0.117 RESID 54 (R): CA 59.387 59.387 60.320 -0.933 RESID 54 (R): CB 28.883 28.883 30.212 -1.329 RESID 54 (R): H 10.380 10.380 8.597 1.783 RESID 55 (S): N 117.300 117.300 115.708 1.592 RESID 55 (S): HA 4.258 4.258 4.274 -0.016 RESID 55 (S): CA 61.216 61.216 61.177 0.039 RESID 55 (S): CB 62.830 62.830 62.660 0.170 RESID 55 (S): H 8.228 8.228 8.324 -0.096 RESID 56 (C): N 122.602 122.602 120.583 2.019 RESID 56 (C): HA 4.186 4.186 4.275 -0.089 RESID 56 (C): CA 61.242 61.242 60.706 0.536 RESID 56 (C): CB 29.916 29.916 26.562 3.354 RESID 56 (C): H 7.999 7.999 7.867 0.132 RESID 57 (S): N 115.430 115.430 114.141 1.289 RESID 57 (S): HA 4.266 4.266 4.514 -0.248 RESID 57 (S): CA 59.992 59.992 58.175 1.817 RESID 57 (S): CB 63.492 63.492 62.341 1.151 RESID 57 (S): H 7.938 7.938 8.484 -0.546 RESID 58 (G): N 109.391 109.391 110.420 -1.029 RESID 58 (G): CA 45.426 45.426 45.493 -0.067 RESID 58 (G): H 8.013 8.013 7.417 0.596 RESID 59 (D): N 120.345 120.345 124.833 -4.488 RESID 59 (D): HA 4.591 4.591 4.769 -0.178 RESID 59 (D): CA 54.292 54.292 53.202 1.090 RESID 59 (D): CB 41.083 41.083 42.889 -1.806 RESID 59 (D): H 8.130 8.130 8.037 0.093 RESID 60 (V): N 119.548 119.548 124.864 -5.316 RESID 60 (V): HA 4.158 4.158 4.372 -0.214 RESID 60 (V): CA 61.915 61.915 61.944 -0.029 RESID 60 (V): CB 32.515 32.515 32.748 -0.233 RESID 60 (V): H 8.072 8.072 8.452 -0.380 RESID 61 (T): N 121.407 121.407 121.730 -0.323 RESID 61 (T): HA 4.509 4.509 4.655 -0.146 RESID 61 (T): CA 59.848 59.848 59.568 0.280 RESID 61 (T): CB 69.602 69.602 69.093 0.509 RESID 61 (T): H 8.335 8.335 8.375 -0.040 RESID 62 (P): HA 4.362 4.362 4.470 -0.108 RESID 62 (P): CA 62.903 62.903 62.832 0.071 RESID 62 (P): CB 31.949 31.949 32.510 -0.560 RESID 63 (A): N 125.923 125.923 126.374 -0.451 RESID 63 (A): HA 4.538 4.538 4.547 -0.009 RESID 63 (A): CA 50.268 50.268 50.116 0.152 RESID 63 (A): CB 17.700 17.700 18.974 -1.274 RESID 63 (A): H 8.368 8.368 8.236 0.132 RESID 64 (P): HA 4.410 4.410 4.410 0.000 RESID 64 (P): CA 62.897 62.897 62.885 0.012 RESID 64 (P): CB 31.924 31.924 31.448 0.476 RESID 65 (V): N 120.526 120.526 126.133 -5.607 RESID 65 (V): HA 4.073 4.073 4.204 -0.131 RESID 65 (V): CA 62.326 62.326 62.136 0.189 RESID 65 (V): CB 32.080 32.080 30.985 1.095 RESID 65 (V): H 8.270 8.270 8.364 -0.094 N HA C CA CB H RESID 3 (M): 1.326 0.391 ----- -0.555 1.915 -0.205 RESID 4 (E): 1.034 -0.130 ----- -0.069 -0.551 0.901 RESID 5 (G): -2.749 ----- ----- 0.433 ----- 0.018 RESID 6 (Q): 3.799 0.413 ----- -0.681 2.246 -0.298 RESID 7 (Q): 4.582 -0.015 ----- 0.105 -0.279 0.548 RESID 8 (N): 1.153 -0.078 ----- 0.301 -0.880 0.422 RESID 9 (L): -4.698 -0.289 ----- 0.486 0.683 -0.482 RESID 10 (A): -3.510 -0.127 ----- 0.222 -1.321 0.091 RESID 11 (P): ----- -0.048 ----- 0.931 1.268 ----- RESID 12 (G): 2.558 ----- ----- 0.542 ----- 0.401 RESID 13 (A): -2.259 -0.094 ----- 0.318 2.111 -0.128 RESID 14 (R): -4.364 -0.408 ----- -1.810 -1.618 -0.107 RESID 15 (C): -3.140 -0.992 ----- 1.181 4.070 -0.818 RESID 16 (G): 1.722 ----- ----- -0.167 ----- -0.143 RESID 17 (V): 1.220 0.112 ----- 0.550 1.108 0.771 RESID 18 (C): 1.881 -0.048 ----- 0.313 0.617 -0.127 RESID 19 (G): 2.023 ----- ----- 1.341 ----- -0.752 RESID 20 (D): -0.326 0.106 ----- -1.938 2.771 0.871 RESID 21 (G): 1.794 ----- ----- -0.112 ----- 0.041 RESID 22 (T): 2.971 -0.384 ----- 1.311 -1.654 1.221 RESID 23 (D): 3.233 0.009 ----- -0.198 -0.721 0.605 RESID 24 (V): -6.020 -0.684 ----- 0.532 -0.927 -0.505 RESID 25 (L): -3.194 -0.199 ----- -1.226 -0.638 -0.326 RESID 26 (R): -5.048 -0.067 ----- -1.900 0.401 -0.232 RESID 27 (C): -0.675 -0.465 ----- 1.005 2.168 0.588 RESID 28 (T): -0.288 -0.196 ----- 1.062 1.113 -0.037 RESID 29 (H): 4.652 0.251 ----- 0.850 -0.923 1.262 RESID 30 (C): 4.658 0.037 ----- 2.387 2.439 0.912 RESID 31 (A): -4.244 -0.207 ----- 2.674 -1.553 -0.722 RESID 32 (A): -0.114 -0.235 ----- 1.199 -1.518 0.873 RESID 33 (A): -4.752 -0.212 ----- -0.359 -0.525 -0.339 RESID 34 (F): -2.285 0.213 ----- -0.549 -1.662 0.308 RESID 35 (H): -2.721 -0.025 ----- 1.725 -0.516 -0.103 RESID 36 (W): 1.402 -0.264 ----- 0.004 -0.707 0.285 RESID 37 (R): -2.865 -0.015 ----- -1.195 -0.608 0.457 RESID 38 (C): 0.556 -0.370 ----- 2.429 2.722 -0.610 RESID 39 (H): 1.804 -0.170 ----- 0.909 3.953 -0.147 RESID 40 (F): -0.956 0.047 ----- -2.568 -0.154 0.086 RESID 41 (P): ----- -0.040 ----- 0.586 -0.067 ----- RESID 42 (A): -0.598 0.135 ----- -0.834 -0.049 0.091 RESID 43 (G): 3.146 ----- ----- 0.402 ----- 0.353 RESID 44 (T): -5.167 -0.142 ----- -0.128 0.351 0.167 RESID 45 (S): -0.454 -0.330 ----- 0.395 -0.148 0.006 RESID 46 (R): -0.664 0.560 ----- -0.303 -0.091 -0.160 RESID 47 (P): ----- -0.088 ----- 0.459 -0.116 ----- RESID 48 (G): -2.408 ----- ----- 0.042 ----- -0.038 RESID 49 (T): -3.371 -0.073 ----- -0.893 0.785 0.108 RESID 50 (G): -0.515 ----- ----- 1.411 ----- 0.489 RESID 51 (L): 0.135 -0.128 ----- 1.096 0.527 0.104 RESID 52 (R): -0.174 0.971 ----- -0.745 2.073 0.034 RESID 53 (C): -1.184 -0.495 ----- 0.229 1.353 0.380 RESID 54 (R): 0.263 -0.117 ----- -0.933 -1.329 1.783 RESID 55 (S): 1.592 -0.016 ----- 0.039 0.170 -0.096 RESID 56 (C): 2.019 -0.089 ----- 0.536 3.354 0.132 RESID 57 (S): 1.289 -0.248 ----- 1.817 1.151 -0.546 RESID 58 (G): -1.029 ----- ----- -0.067 ----- 0.596 RESID 59 (D): -4.488 -0.178 ----- 1.090 -1.806 0.093 RESID 60 (V): -5.316 -0.214 ----- -0.029 -0.233 -0.380 RESID 61 (T): -0.323 -0.146 ----- 0.280 0.509 -0.040 RESID 62 (P): ----- -0.108 ----- 0.071 -0.560 ----- RESID 63 (A): -0.451 -0.009 ----- 0.152 -1.274 0.132 RESID 64 (P): ----- 0.000 ----- 0.012 0.476 ----- RESID 65 (V): -5.607 -0.131 ----- 0.189 1.095 -0.094 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 59 Average Difference: 0.630 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 72 Average Difference: 0.054 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 64 Average Difference: -0.236 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 55 Average Difference: -0.358 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 59 Average Difference: -0.133 +/- 0.514 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 126.211 -2.523 RESID 2 (A): HA 4.298 4.298 4.690 -0.392 RESID 2 (A): CA 52.710 52.710 51.754 0.956 RESID 2 (A): CB 19.235 19.235 19.675 -0.440 RESID 2 (A): H 8.653 8.653 8.296 0.357 RESID 3 (M): N 119.289 119.289 122.598 -3.309 RESID 3 (M): HA 4.426 4.426 4.580 -0.154 RESID 3 (M): CA 55.430 55.430 55.342 0.088 RESID 3 (M): CB 32.532 32.532 33.695 -1.163 RESID 3 (M): H 8.545 8.545 8.630 -0.085 RESID 4 (E): N 122.149 122.149 121.567 0.582 RESID 4 (E): HA 4.244 4.244 4.317 -0.073 RESID 4 (E): CA 57.031 57.031 56.823 0.208 RESID 4 (E): CB 30.006 30.006 30.325 -0.319 RESID 4 (E): H 8.440 8.440 8.700 -0.260 RESID 5 (G): N 110.051 110.051 106.286 3.765 RESID 5 (G): CA 45.408 45.408 44.669 0.739 RESID 5 (G): H 8.500 8.500 7.524 0.976 RESID 6 (Q): N 119.509 119.509 115.887 3.622 RESID 6 (Q): HA 4.286 4.286 4.030 0.256 RESID 6 (Q): CA 56.000 56.000 56.989 -0.989 RESID 6 (Q): CB 29.208 29.208 27.122 2.086 RESID 6 (Q): H 8.242 8.242 8.640 -0.398 RESID 7 (Q): N 121.049 121.049 115.103 5.946 RESID 7 (Q): HA 4.261 4.261 4.140 0.121 RESID 7 (Q): CA 56.104 56.104 57.642 -1.538 RESID 7 (Q): CB 29.204 29.204 28.396 0.808 RESID 7 (Q): H 8.534 8.534 8.488 0.046 RESID 8 (N): N 119.289 119.289 117.981 1.308 RESID 8 (N): HA 4.645 4.645 4.743 -0.098 RESID 8 (N): CA 53.107 53.107 53.801 -0.694 RESID 8 (N): CB 38.519 38.519 38.623 -0.103 RESID 8 (N): H 8.486 8.486 8.613 -0.127 RESID 9 (L): N 122.204 122.204 119.895 2.309 RESID 9 (L): HA 4.291 4.291 4.518 -0.227 RESID 9 (L): CA 54.716 54.716 53.925 0.791 RESID 9 (L): CB 42.397 42.397 41.460 0.937 RESID 9 (L): H 8.145 8.145 7.082 1.063 RESID 10 (A): N 126.188 126.188 123.632 2.556 RESID 10 (A): HA 4.532 4.532 4.481 0.051 RESID 10 (A): CA 50.337 50.337 50.581 -0.244 RESID 10 (A): CB 17.793 17.793 18.949 -1.156 RESID 10 (A): H 8.324 8.324 7.859 0.465 RESID 11 (P): HA 4.364 4.364 4.372 -0.008 RESID 11 (P): CA 63.908 63.908 63.060 0.848 RESID 11 (P): CB 31.869 31.869 30.286 1.583 RESID 12 (G): N 108.951 108.951 109.027 -0.076 RESID 12 (G): CA 45.221 45.221 45.492 -0.271 RESID 12 (G): H 8.501 8.501 7.919 0.582 RESID 13 (A): N 123.134 123.134 122.463 0.671 RESID 13 (A): HA 4.234 4.234 4.426 -0.192 RESID 13 (A): CA 52.109 52.109 50.743 1.366 RESID 13 (A): CB 19.525 19.525 18.384 1.141 RESID 13 (A): H 7.957 7.957 8.153 -0.196 RESID 14 (R): N 116.759 116.759 121.459 -4.700 RESID 14 (R): HA 4.119 4.119 4.570 -0.451 RESID 14 (R): CA 53.810 53.810 55.715 -1.905 RESID 14 (R): CB 32.453 32.453 33.700 -1.247 RESID 14 (R): H 7.990 7.990 7.712 0.278 RESID 15 (C): N 123.688 123.688 126.740 -3.052 RESID 15 (C): HA 4.017 4.017 4.743 -0.726 RESID 15 (C): CA 59.110 59.110 58.785 0.325 RESID 15 (C): CB 31.057 31.057 27.254 3.803 RESID 15 (C): H 7.646 7.646 8.551 -0.905 RESID 16 (G): N 117.749 117.749 115.774 1.975 RESID 16 (G): CA 46.785 46.785 47.045 -0.260 RESID 16 (G): H 8.916 8.916 8.979 -0.063 RESID 17 (V): N 122.602 122.602 119.080 3.522 RESID 17 (V): HA 4.014 4.014 3.892 0.122 RESID 17 (V): CA 65.031 65.031 64.269 0.762 RESID 17 (V): CB 32.840 32.840 31.347 1.493 RESID 17 (V): H 8.856 8.856 7.845 1.011 RESID 18 (C): N 115.430 115.430 117.035 -1.605 RESID 18 (C): HA 4.926 4.926 4.642 0.284 RESID 18 (C): CA 58.179 58.179 59.688 -1.509 RESID 18 (C): CB 31.611 31.611 29.946 1.665 RESID 18 (C): H 7.758 7.758 7.937 -0.179 RESID 19 (G): N 113.040 113.040 109.016 4.024 RESID 19 (G): CA 46.357 46.357 45.213 1.144 RESID 19 (G): H 8.029 8.029 8.780 -0.751 RESID 20 (D): N 123.399 123.399 120.278 3.121 RESID 20 (D): HA 5.007 5.007 4.945 0.062 RESID 20 (D): CA 53.514 53.514 53.559 -0.045 RESID 20 (D): CB 44.542 44.542 44.571 -0.029 RESID 20 (D): H 8.722 8.722 7.474 1.248 RESID 21 (G): N 111.371 111.371 107.719 3.652 RESID 21 (G): CA 45.107 45.107 44.900 0.207 RESID 21 (G): H 8.667 8.667 8.616 0.051 RESID 22 (T): N 118.220 118.220 116.905 1.315 RESID 22 (T): HA 3.979 3.979 4.336 -0.357 RESID 22 (T): CA 64.367 64.367 63.783 0.584 RESID 22 (T): CB 67.783 67.783 69.138 -1.355 RESID 22 (T): H 8.784 8.784 7.649 1.135 RESID 23 (D): N 127.251 127.251 124.267 2.984 RESID 23 (D): HA 4.301 4.301 4.359 -0.058 RESID 23 (D): CA 55.427 55.427 54.895 0.532 RESID 23 (D): CB 39.039 39.039 40.338 -1.299 RESID 23 (D): H 9.376 9.376 9.013 0.363 RESID 24 (V): N 111.371 111.371 111.766 -0.395 RESID 24 (V): HA 3.560 3.560 4.452 -0.892 RESID 24 (V): CA 61.716 61.716 60.438 1.278 RESID 24 (V): CB 32.292 32.292 32.363 -0.071 RESID 24 (V): H 7.402 7.402 7.748 -0.346 RESID 25 (L): N 123.908 123.908 126.235 -2.327 RESID 25 (L): HA 4.339 4.339 4.503 -0.164 RESID 25 (L): CA 52.522 52.522 53.763 -1.240 RESID 25 (L): CB 42.442 42.442 43.416 -0.974 RESID 25 (L): H 8.328 8.328 8.770 -0.442 RESID 26 (R): N 116.626 116.626 120.693 -4.067 RESID 26 (R): HA 5.101 5.101 5.221 -0.120 RESID 26 (R): CA 52.655 52.655 54.373 -1.718 RESID 26 (R): CB 31.668 31.668 31.336 0.332 RESID 26 (R): H 7.877 7.877 8.132 -0.255 RESID 27 (C): N 126.328 126.328 123.952 2.376 RESID 27 (C): HA 4.315 4.315 4.741 -0.426 RESID 27 (C): CA 60.398 60.398 59.325 1.073 RESID 27 (C): CB 30.667 30.667 28.417 2.250 RESID 27 (C): H 9.182 9.182 8.422 0.760 RESID 28 (T): N 122.470 122.470 121.845 0.625 RESID 28 (T): HA 4.166 4.166 4.357 -0.191 RESID 28 (T): CA 64.686 64.686 64.001 0.685 RESID 28 (T): CB 69.846 69.846 68.981 0.865 RESID 28 (T): H 8.956 8.956 8.990 -0.034 RESID 29 (H): N 123.908 123.908 119.078 4.830 RESID 29 (H): HA 4.909 4.909 4.645 0.264 RESID 29 (H): CA 58.104 58.104 57.049 1.055 RESID 29 (H): CB 30.545 30.545 30.942 -0.397 RESID 29 (H): H 9.464 9.464 8.460 1.004 RESID 30 (C): N 119.946 119.946 115.079 4.867 RESID 30 (C): HA 4.811 4.811 4.775 0.036 RESID 30 (C): CA 59.090 59.090 56.648 2.442 RESID 30 (C): CB 32.898 32.898 30.547 2.351 RESID 30 (C): H 8.710 8.710 7.792 0.918 RESID 31 (A): N 120.477 120.477 124.880 -4.403 RESID 31 (A): HA 4.284 4.284 4.497 -0.213 RESID 31 (A): CA 54.490 54.490 51.930 2.560 RESID 31 (A): CB 17.418 17.418 18.870 -1.452 RESID 31 (A): H 7.626 7.626 8.365 -0.739 RESID 32 (A): N 125.524 125.524 125.954 -0.430 RESID 32 (A): HA 4.246 4.246 4.471 -0.225 RESID 32 (A): CA 53.840 53.840 52.776 1.064 RESID 32 (A): CB 20.334 20.334 21.632 -1.298 RESID 32 (A): H 9.152 9.152 8.253 0.899 RESID 33 (A): N 123.257 123.257 126.544 -3.287 RESID 33 (A): HA 5.410 5.410 5.763 -0.353 RESID 33 (A): CA 49.806 49.806 50.123 -0.317 RESID 33 (A): CB 19.628 19.628 20.977 -1.349 RESID 33 (A): H 8.490 8.490 8.741 -0.251 RESID 34 (F): N 118.220 118.220 118.909 -0.689 RESID 34 (F): HA 5.074 5.074 4.860 0.214 RESID 34 (F): CA 55.762 55.762 56.691 -0.928 RESID 34 (F): CB 39.222 39.222 40.893 -1.671 RESID 34 (F): H 8.948 8.948 8.712 0.236 RESID 35 (H): N 116.759 116.759 120.546 -3.787 RESID 35 (H): HA 4.886 4.886 4.945 -0.059 RESID 35 (H): CA 56.138 56.138 54.795 1.343 RESID 35 (H): CB 32.023 32.023 31.213 0.810 RESID 35 (H): H 7.932 7.932 8.287 -0.355 RESID 36 (W): N 127.649 127.649 127.934 -0.285 RESID 36 (W): HA 4.438 4.438 4.661 -0.223 RESID 36 (W): CA 62.373 62.373 62.347 0.026 RESID 36 (W): CB 29.324 29.324 29.918 -0.594 RESID 36 (W): H 9.421 9.421 9.222 0.199 RESID 37 (R): N 113.040 113.040 116.210 -3.170 RESID 37 (R): HA 4.404 4.404 4.344 0.060 RESID 37 (R): CA 57.473 57.473 58.680 -1.207 RESID 37 (R): CB 29.167 29.167 29.759 -0.591 RESID 37 (R): H 9.075 9.075 8.579 0.496 RESID 38 (C): N 116.493 116.493 115.459 1.034 RESID 38 (C): HA 4.218 4.218 4.522 -0.304 RESID 38 (C): CA 62.459 62.459 60.576 1.883 RESID 38 (C): CB 29.676 29.676 26.767 2.909 RESID 38 (C): H 7.169 7.169 8.128 -0.959 RESID 39 (H): N 118.220 118.220 117.024 1.196 RESID 39 (H): HA 4.223 4.223 4.286 -0.063 RESID 39 (H): CA 58.476 58.476 57.430 1.046 RESID 39 (H): CB 35.340 35.340 30.897 4.443 RESID 39 (H): H 7.562 7.562 7.534 0.028 RESID 40 (F): N 117.157 117.157 117.528 -0.371 RESID 40 (F): HA 4.783 4.783 4.827 -0.044 RESID 40 (F): CA 52.659 52.659 54.904 -2.245 RESID 40 (F): CB 38.807 38.807 38.897 -0.090 RESID 40 (F): H 8.282 8.282 8.147 0.135 RESID 41 (P): HA 4.487 4.487 4.664 -0.177 RESID 41 (P): CA 63.219 63.219 63.281 -0.062 RESID 41 (P): CB 32.215 32.215 31.375 0.840 RESID 42 (A): N 123.001 123.001 121.790 1.211 RESID 42 (A): HA 4.358 4.358 4.382 -0.024 RESID 42 (A): CA 53.013 53.013 51.903 1.110 RESID 42 (A): CB 18.641 18.641 19.110 -0.469 RESID 42 (A): H 8.635 8.635 8.245 0.390 RESID 43 (G): N 108.291 108.291 107.930 0.361 RESID 43 (G): CA 45.466 45.466 44.698 0.768 RESID 43 (G): H 8.529 8.529 8.029 0.500 RESID 44 (T): N 113.961 113.961 116.706 -2.745 RESID 44 (T): HA 4.424 4.424 4.328 0.096 RESID 44 (T): CA 62.074 62.074 63.383 -1.309 RESID 44 (T): CB 70.259 70.259 69.508 0.751 RESID 44 (T): H 7.971 7.971 7.853 0.118 RESID 45 (S): N 120.467 120.467 120.289 0.178 RESID 45 (S): HA 4.280 4.280 4.529 -0.249 RESID 45 (S): CA 58.274 58.274 57.692 0.582 RESID 45 (S): CB 63.906 63.906 63.498 0.408 RESID 45 (S): H 8.644 8.644 8.605 0.039 RESID 46 (R): N 124.196 124.196 127.456 -3.260 RESID 46 (R): HA 3.920 3.920 2.800 1.120 RESID 46 (R): CA 53.152 53.152 53.722 -0.570 RESID 46 (R): CB 29.902 29.902 29.357 0.545 RESID 46 (R): H 8.197 8.197 8.219 -0.022 RESID 47 (P): HA 4.298 4.298 4.361 -0.063 RESID 47 (P): CA 62.818 62.818 62.298 0.520 RESID 47 (P): CB 32.186 32.186 32.172 0.014 RESID 48 (G): N 108.071 108.071 109.285 -1.214 RESID 48 (G): CA 45.679 45.679 45.528 0.151 RESID 48 (G): H 8.492 8.492 8.543 -0.051 RESID 49 (T): N 111.151 111.151 113.044 -1.893 RESID 49 (T): HA 4.377 4.377 4.409 -0.032 RESID 49 (T): CA 60.690 60.690 61.070 -0.380 RESID 49 (T): CB 70.332 70.332 68.534 1.798 RESID 49 (T): H 7.669 7.669 7.689 -0.020 RESID 50 (G): N 110.491 110.491 108.592 1.899 RESID 50 (G): CA 46.181 46.181 44.486 1.694 RESID 50 (G): H 8.459 8.459 7.562 0.897 RESID 51 (L): N 121.407 121.407 124.033 -2.626 RESID 51 (L): HA 4.282 4.282 4.447 -0.165 RESID 51 (L): CA 56.368 56.368 54.375 1.993 RESID 51 (L): CB 42.819 42.819 42.710 0.109 RESID 51 (L): H 8.248 8.248 8.446 -0.198 RESID 52 (R): N 124.997 124.997 125.726 -0.729 RESID 52 (R): HA 5.847 5.847 4.991 0.856 RESID 52 (R): CA 54.131 54.131 55.012 -0.881 RESID 52 (R): CB 34.985 34.985 33.331 1.654 RESID 52 (R): H 8.639 8.639 8.483 0.156 RESID 53 (C): N 120.743 120.743 119.367 1.376 RESID 53 (C): HA 3.493 3.493 5.008 -1.515 RESID 53 (C): CA 57.204 57.204 56.424 0.780 RESID 53 (C): CB 30.779 30.779 31.115 -0.336 RESID 53 (C): H 8.933 8.933 8.550 0.383 RESID 54 (R): N 121.407 121.407 119.866 1.541 RESID 54 (R): HA 3.810 3.810 4.168 -0.358 RESID 54 (R): CA 59.387 59.387 58.812 0.575 RESID 54 (R): CB 28.883 28.883 29.463 -0.580 RESID 54 (R): H 10.380 10.380 8.676 1.704 RESID 55 (S): N 117.300 117.300 114.454 2.846 RESID 55 (S): HA 4.258 4.258 4.383 -0.125 RESID 55 (S): CA 61.216 61.216 60.926 0.290 RESID 55 (S): CB 62.830 62.830 63.561 -0.731 RESID 55 (S): H 8.228 8.228 7.960 0.268 RESID 56 (C): N 122.602 122.602 120.744 1.858 RESID 56 (C): HA 4.186 4.186 4.306 -0.120 RESID 56 (C): CA 61.242 61.242 61.211 0.031 RESID 56 (C): CB 29.916 29.916 25.916 4.000 RESID 56 (C): H 7.999 7.999 7.942 0.057 RESID 57 (S): N 115.430 115.430 114.385 1.045 RESID 57 (S): HA 4.266 4.266 4.522 -0.256 RESID 57 (S): CA 59.992 59.992 59.714 0.278 RESID 57 (S): CB 63.492 63.492 63.344 0.148 RESID 57 (S): H 7.938 7.938 8.646 -0.708 RESID 58 (G): N 109.391 109.391 111.039 -1.648 RESID 58 (G): CA 45.426 45.426 45.062 0.364 RESID 58 (G): H 8.013 8.013 7.703 0.310 RESID 59 (D): N 120.345 120.345 124.342 -3.997 RESID 59 (D): HA 4.591 4.591 4.525 0.066 RESID 59 (D): CA 54.292 54.292 54.384 -0.092 RESID 59 (D): CB 41.083 41.083 41.027 0.056 RESID 59 (D): H 8.130 8.130 8.050 0.080 RESID 60 (V): N 119.548 119.548 118.613 0.935 RESID 60 (V): HA 4.158 4.158 4.359 -0.201 RESID 60 (V): CA 61.915 61.915 61.133 0.782 RESID 60 (V): CB 32.515 32.515 29.856 2.659 RESID 60 (V): H 8.072 8.072 7.500 0.572 RESID 61 (T): N 121.407 121.407 123.308 -1.901 RESID 61 (T): HA 4.509 4.509 4.443 0.066 RESID 61 (T): CA 59.848 59.848 61.670 -1.822 RESID 61 (T): CB 69.602 69.602 68.844 0.758 RESID 61 (T): H 8.335 8.335 7.746 0.589 RESID 62 (P): HA 4.362 4.362 4.404 -0.042 RESID 62 (P): CA 62.903 62.903 63.130 -0.227 RESID 62 (P): CB 31.949 31.949 32.314 -0.365 RESID 63 (A): N 125.923 125.923 126.968 -1.045 RESID 63 (A): HA 4.538 4.538 4.425 0.113 RESID 63 (A): CA 50.268 50.268 50.765 -0.497 RESID 63 (A): CB 17.700 17.700 19.030 -1.330 RESID 63 (A): H 8.368 8.368 8.059 0.309 RESID 64 (P): HA 4.410 4.410 4.437 -0.027 RESID 64 (P): CA 62.897 62.897 62.677 0.220 RESID 64 (P): CB 31.924 31.924 30.270 1.654 RESID 65 (V): N 120.526 120.526 122.313 -1.787 RESID 65 (V): HA 4.073 4.073 4.198 -0.125 RESID 65 (V): CA 62.326 62.326 60.861 1.465 RESID 65 (V): CB 32.080 32.080 33.248 -1.168 RESID 65 (V): H 8.270 8.270 7.672 0.598 N HA C CA CB H RESID 3 (M): -3.309 -0.154 ----- 0.088 -1.163 -0.085 RESID 4 (E): 0.582 -0.073 ----- 0.208 -0.319 -0.260 RESID 5 (G): 3.765 ----- ----- 0.739 ----- 0.976 RESID 6 (Q): 3.622 0.256 ----- -0.989 2.086 -0.398 RESID 7 (Q): 5.946 0.121 ----- -1.538 0.808 0.046 RESID 8 (N): 1.308 -0.098 ----- -0.694 -0.103 -0.127 RESID 9 (L): 2.309 -0.227 ----- 0.791 0.937 1.063 RESID 10 (A): 2.556 0.051 ----- -0.244 -1.156 0.465 RESID 11 (P): ----- -0.008 ----- 0.848 1.583 ----- RESID 12 (G): -0.076 ----- ----- -0.271 ----- 0.582 RESID 13 (A): 0.671 -0.192 ----- 1.366 1.141 -0.196 RESID 14 (R): -4.700 -0.451 ----- -1.905 -1.247 0.278 RESID 15 (C): -3.052 -0.726 ----- 0.325 3.803 -0.905 RESID 16 (G): 1.975 ----- ----- -0.260 ----- -0.063 RESID 17 (V): 3.522 0.122 ----- 0.762 1.493 1.011 RESID 18 (C): -1.605 0.284 ----- -1.509 1.665 -0.179 RESID 19 (G): 4.024 ----- ----- 1.144 ----- -0.751 RESID 20 (D): 3.121 0.062 ----- -0.045 -0.029 1.248 RESID 21 (G): 3.652 ----- ----- 0.207 ----- 0.051 RESID 22 (T): 1.315 -0.357 ----- 0.584 -1.355 1.135 RESID 23 (D): 2.984 -0.058 ----- 0.532 -1.299 0.363 RESID 24 (V): -0.395 -0.892 ----- 1.278 -0.071 -0.346 RESID 25 (L): -2.327 -0.164 ----- -1.240 -0.974 -0.442 RESID 26 (R): -4.067 -0.120 ----- -1.718 0.332 -0.255 RESID 27 (C): 2.376 -0.426 ----- 1.073 2.250 0.760 RESID 28 (T): 0.625 -0.191 ----- 0.685 0.865 -0.034 RESID 29 (H): 4.830 0.264 ----- 1.055 -0.397 1.004 RESID 30 (C): 4.867 0.036 ----- 2.442 2.351 0.918 RESID 31 (A): -4.403 -0.213 ----- 2.560 -1.452 -0.739 RESID 32 (A): -0.430 -0.225 ----- 1.064 -1.298 0.899 RESID 33 (A): -3.287 -0.353 ----- -0.317 -1.349 -0.251 RESID 34 (F): -0.689 0.214 ----- -0.928 -1.671 0.236 RESID 35 (H): -3.787 -0.059 ----- 1.343 0.810 -0.355 RESID 36 (W): -0.285 -0.223 ----- 0.026 -0.594 0.199 RESID 37 (R): -3.170 0.060 ----- -1.207 -0.591 0.496 RESID 38 (C): 1.034 -0.304 ----- 1.883 2.909 -0.959 RESID 39 (H): 1.196 -0.063 ----- 1.046 4.443 0.028 RESID 40 (F): -0.371 -0.044 ----- -2.245 -0.090 0.135 RESID 41 (P): ----- -0.177 ----- -0.062 0.840 ----- RESID 42 (A): 1.211 -0.024 ----- 1.110 -0.469 0.390 RESID 43 (G): 0.361 ----- ----- 0.768 ----- 0.500 RESID 44 (T): -2.745 0.096 ----- -1.309 0.751 0.118 RESID 45 (S): 0.178 -0.249 ----- 0.582 0.408 0.039 RESID 46 (R): -3.260 1.120 ----- -0.570 0.545 -0.022 RESID 47 (P): ----- -0.063 ----- 0.520 0.014 ----- RESID 48 (G): -1.214 ----- ----- 0.151 ----- -0.051 RESID 49 (T): -1.893 -0.032 ----- -0.380 1.798 -0.020 RESID 50 (G): 1.899 ----- ----- 1.694 ----- 0.897 RESID 51 (L): -2.626 -0.165 ----- 1.993 0.109 -0.198 RESID 52 (R): -0.729 0.856 ----- -0.881 1.654 0.156 RESID 53 (C): 1.376 -1.515 ----- 0.780 -0.336 0.383 RESID 54 (R): 1.541 -0.358 ----- 0.575 -0.580 1.704 RESID 55 (S): 2.846 -0.125 ----- 0.290 -0.731 0.268 RESID 56 (C): 1.858 -0.120 ----- 0.031 4.000 0.057 RESID 57 (S): 1.045 -0.256 ----- 0.278 0.148 -0.708 RESID 58 (G): -1.648 ----- ----- 0.364 ----- 0.310 RESID 59 (D): -3.997 0.066 ----- -0.092 0.056 0.080 RESID 60 (V): 0.935 -0.201 ----- 0.782 2.659 0.572 RESID 61 (T): -1.901 0.066 ----- -1.822 0.758 0.589 RESID 62 (P): ----- -0.042 ----- -0.227 -0.365 ----- RESID 63 (A): -1.045 0.113 ----- -0.497 -1.330 0.309 RESID 64 (P): ----- -0.027 ----- 0.220 1.654 ----- RESID 65 (V): -1.787 -0.125 ----- 1.465 -1.168 0.598 DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 59 Average Difference: -0.139 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 72 Average Difference: 0.045 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 64 Average Difference: -0.213 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 55 Average Difference: -0.405 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 59 Average Difference: -0.201 +/- 0.556 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 126.117 -2.429 RESID 2 (A): HA 4.298 4.298 4.561 -0.263 RESID 2 (A): CA 52.710 52.710 52.165 0.545 RESID 2 (A): CB 19.235 19.235 18.948 0.287 RESID 2 (A): H 8.653 8.653 8.342 0.311 RESID 3 (M): N 119.289 119.289 120.689 -1.400 RESID 3 (M): HA 4.426 4.426 4.524 -0.098 RESID 3 (M): CA 55.430 55.430 55.439 -0.009 RESID 3 (M): CB 32.532 32.532 33.185 -0.653 RESID 3 (M): H 8.545 8.545 8.128 0.417 RESID 4 (E): N 122.149 122.149 118.953 3.196 RESID 4 (E): HA 4.244 4.244 4.163 0.081 RESID 4 (E): CA 57.031 57.031 57.335 -0.304 RESID 4 (E): CB 30.006 30.006 29.861 0.145 RESID 4 (E): H 8.440 8.440 8.000 0.440 RESID 5 (G): N 110.051 110.051 116.417 -6.366 RESID 5 (G): CA 45.408 45.408 46.454 -1.046 RESID 5 (G): H 8.500 8.500 8.914 -0.414 RESID 6 (Q): N 119.509 119.509 122.998 -3.489 RESID 6 (Q): HA 4.286 4.286 4.169 0.117 RESID 6 (Q): CA 56.000 56.000 57.423 -1.423 RESID 6 (Q): CB 29.208 29.208 29.314 -0.107 RESID 6 (Q): H 8.242 8.242 8.088 0.154 RESID 7 (Q): N 121.049 121.049 117.622 3.427 RESID 7 (Q): HA 4.261 4.261 4.485 -0.224 RESID 7 (Q): CA 56.104 56.104 54.750 1.354 RESID 7 (Q): CB 29.204 29.204 30.216 -1.012 RESID 7 (Q): H 8.534 8.534 7.672 0.862 RESID 8 (N): N 119.289 119.289 119.819 -0.530 RESID 8 (N): HA 4.645 4.645 4.851 -0.206 RESID 8 (N): CA 53.107 53.107 52.502 0.605 RESID 8 (N): CB 38.519 38.519 38.697 -0.178 RESID 8 (N): H 8.486 8.486 8.689 -0.203 RESID 9 (L): N 122.204 122.204 125.422 -3.218 RESID 9 (L): HA 4.291 4.291 4.420 -0.130 RESID 9 (L): CA 54.716 54.716 54.562 0.154 RESID 9 (L): CB 42.397 42.397 41.754 0.643 RESID 9 (L): H 8.145 8.145 8.548 -0.403 RESID 10 (A): N 126.188 126.188 130.267 -4.079 RESID 10 (A): HA 4.532 4.532 4.693 -0.161 RESID 10 (A): CA 50.337 50.337 50.365 -0.028 RESID 10 (A): CB 17.793 17.793 19.050 -1.258 RESID 10 (A): H 8.324 8.324 8.554 -0.230 RESID 11 (P): HA 4.364 4.364 4.422 -0.058 RESID 11 (P): CA 63.908 63.908 62.887 1.021 RESID 11 (P): CB 31.869 31.869 30.509 1.360 RESID 12 (G): N 108.951 108.951 110.874 -1.923 RESID 12 (G): CA 45.221 45.221 44.753 0.468 RESID 12 (G): H 8.501 8.501 7.983 0.518 RESID 13 (A): N 123.134 123.134 129.408 -6.274 RESID 13 (A): HA 4.234 4.234 4.386 -0.152 RESID 13 (A): CA 52.109 52.109 51.819 0.290 RESID 13 (A): CB 19.525 19.525 18.484 1.041 RESID 13 (A): H 7.957 7.957 8.576 -0.619 RESID 14 (R): N 116.759 116.759 121.070 -4.311 RESID 14 (R): HA 4.119 4.119 4.626 -0.507 RESID 14 (R): CA 53.810 53.810 54.207 -0.397 RESID 14 (R): CB 32.453 32.453 34.483 -2.030 RESID 14 (R): H 7.990 7.990 8.094 -0.104 RESID 15 (C): N 123.688 123.688 124.038 -0.350 RESID 15 (C): HA 4.017 4.017 4.642 -0.625 RESID 15 (C): CA 59.110 59.110 59.208 -0.098 RESID 15 (C): CB 31.057 31.057 26.707 4.350 RESID 15 (C): H 7.646 7.646 8.552 -0.906 RESID 16 (G): N 117.749 117.749 115.976 1.773 RESID 16 (G): CA 46.785 46.785 47.206 -0.422 RESID 16 (G): H 8.916 8.916 8.952 -0.036 RESID 17 (V): N 122.602 122.602 119.379 3.223 RESID 17 (V): HA 4.014 4.014 3.944 0.070 RESID 17 (V): CA 65.031 65.031 64.413 0.618 RESID 17 (V): CB 32.840 32.840 31.476 1.364 RESID 17 (V): H 8.856 8.856 8.028 0.828 RESID 18 (C): N 115.430 115.430 116.665 -1.235 RESID 18 (C): HA 4.926 4.926 4.689 0.237 RESID 18 (C): CA 58.179 58.179 59.679 -1.500 RESID 18 (C): CB 31.611 31.611 30.439 1.171 RESID 18 (C): H 7.758 7.758 8.181 -0.423 RESID 19 (G): N 113.040 113.040 108.526 4.514 RESID 19 (G): CA 46.357 46.357 45.050 1.307 RESID 19 (G): H 8.029 8.029 8.770 -0.741 RESID 20 (D): N 123.399 123.399 121.111 2.288 RESID 20 (D): HA 5.007 5.007 4.881 0.126 RESID 20 (D): CA 53.514 53.514 53.783 -0.269 RESID 20 (D): CB 44.542 44.542 43.695 0.847 RESID 20 (D): H 8.722 8.722 7.608 1.114 RESID 21 (G): N 111.371 111.371 108.266 3.105 RESID 21 (G): CA 45.107 45.107 44.870 0.237 RESID 21 (G): H 8.667 8.667 8.622 0.045 RESID 22 (T): N 118.220 118.220 116.545 1.675 RESID 22 (T): HA 3.979 3.979 4.250 -0.271 RESID 22 (T): CA 64.367 64.367 63.258 1.109 RESID 22 (T): CB 67.783 67.783 69.276 -1.493 RESID 22 (T): H 8.784 8.784 7.586 1.198 RESID 23 (D): N 127.251 127.251 123.429 3.822 RESID 23 (D): HA 4.301 4.301 4.340 -0.039 RESID 23 (D): CA 55.427 55.427 54.899 0.528 RESID 23 (D): CB 39.039 39.039 40.437 -1.398 RESID 23 (D): H 9.376 9.376 8.890 0.486 RESID 24 (V): N 111.371 111.371 116.876 -5.505 RESID 24 (V): HA 3.560 3.560 4.440 -0.880 RESID 24 (V): CA 61.716 61.716 60.983 0.732 RESID 24 (V): CB 32.292 32.292 33.690 -1.397 RESID 24 (V): H 7.402 7.402 7.688 -0.286 RESID 25 (L): N 123.908 123.908 127.674 -3.766 RESID 25 (L): HA 4.339 4.339 4.564 -0.225 RESID 25 (L): CA 52.522 52.522 53.543 -1.021 RESID 25 (L): CB 42.442 42.442 43.799 -1.357 RESID 25 (L): H 8.328 8.328 8.730 -0.402 RESID 26 (R): N 116.626 116.626 120.262 -3.636 RESID 26 (R): HA 5.101 5.101 5.430 -0.329 RESID 26 (R): CA 52.655 52.655 54.302 -1.647 RESID 26 (R): CB 31.668 31.668 31.691 -0.023 RESID 26 (R): H 7.877 7.877 8.134 -0.257 RESID 27 (C): N 126.328 126.328 122.526 3.802 RESID 27 (C): HA 4.315 4.315 4.950 -0.635 RESID 27 (C): CA 60.398 60.398 59.027 1.371 RESID 27 (C): CB 30.667 30.667 28.693 1.974 RESID 27 (C): H 9.182 9.182 8.330 0.852 RESID 28 (T): N 122.470 122.470 121.550 0.920 RESID 28 (T): HA 4.166 4.166 4.420 -0.254 RESID 28 (T): CA 64.686 64.686 64.043 0.643 RESID 28 (T): CB 69.846 69.846 69.082 0.764 RESID 28 (T): H 8.956 8.956 9.097 -0.141 RESID 29 (H): N 123.908 123.908 119.349 4.559 RESID 29 (H): HA 4.909 4.909 4.624 0.285 RESID 29 (H): CA 58.104 58.104 57.355 0.749 RESID 29 (H): CB 30.545 30.545 31.062 -0.517 RESID 29 (H): H 9.464 9.464 8.407 1.057 RESID 30 (C): N 119.946 119.946 114.758 5.188 RESID 30 (C): HA 4.811 4.811 4.899 -0.088 RESID 30 (C): CA 59.090 59.090 56.066 3.024 RESID 30 (C): CB 32.898 32.898 31.002 1.896 RESID 30 (C): H 8.710 8.710 7.857 0.853 RESID 31 (A): N 120.477 120.477 124.351 -3.874 RESID 31 (A): HA 4.284 4.284 4.562 -0.278 RESID 31 (A): CA 54.490 54.490 51.908 2.582 RESID 31 (A): CB 17.418 17.418 18.995 -1.577 RESID 31 (A): H 7.626 7.626 8.496 -0.870 RESID 32 (A): N 125.524 125.524 125.978 -0.454 RESID 32 (A): HA 4.246 4.246 4.530 -0.284 RESID 32 (A): CA 53.840 53.840 52.792 1.048 RESID 32 (A): CB 20.334 20.334 21.451 -1.117 RESID 32 (A): H 9.152 9.152 8.423 0.729 RESID 33 (A): N 123.257 123.257 126.487 -3.230 RESID 33 (A): HA 5.410 5.410 5.596 -0.186 RESID 33 (A): CA 49.806 49.806 50.276 -0.470 RESID 33 (A): CB 19.628 19.628 20.045 -0.417 RESID 33 (A): H 8.490 8.490 8.637 -0.147 RESID 34 (F): N 118.220 118.220 120.656 -2.436 RESID 34 (F): HA 5.074 5.074 4.711 0.363 RESID 34 (F): CA 55.762 55.762 56.246 -0.484 RESID 34 (F): CB 39.222 39.222 40.812 -1.590 RESID 34 (F): H 8.948 8.948 8.788 0.160 RESID 35 (H): N 116.759 116.759 120.028 -3.269 RESID 35 (H): HA 4.886 4.886 4.891 -0.005 RESID 35 (H): CA 56.138 56.138 54.471 1.667 RESID 35 (H): CB 32.023 32.023 31.752 0.271 RESID 35 (H): H 7.932 7.932 8.041 -0.109 RESID 36 (W): N 127.649 127.649 126.696 0.953 RESID 36 (W): HA 4.438 4.438 4.567 -0.129 RESID 36 (W): CA 62.373 62.373 61.983 0.390 RESID 36 (W): CB 29.324 29.324 29.794 -0.470 RESID 36 (W): H 9.421 9.421 9.150 0.271 RESID 37 (R): N 113.040 113.040 116.128 -3.088 RESID 37 (R): HA 4.404 4.404 4.515 -0.111 RESID 37 (R): CA 57.473 57.473 58.154 -0.681 RESID 37 (R): CB 29.167 29.167 29.693 -0.526 RESID 37 (R): H 9.075 9.075 8.599 0.476 RESID 38 (C): N 116.493 116.493 115.544 0.949 RESID 38 (C): HA 4.218 4.218 4.602 -0.384 RESID 38 (C): CA 62.459 62.459 59.868 2.591 RESID 38 (C): CB 29.676 29.676 27.253 2.423 RESID 38 (C): H 7.169 7.169 8.084 -0.915 RESID 39 (H): N 118.220 118.220 116.877 1.343 RESID 39 (H): HA 4.223 4.223 4.425 -0.202 RESID 39 (H): CA 58.476 58.476 56.823 1.653 RESID 39 (H): CB 35.340 35.340 32.121 3.219 RESID 39 (H): H 7.562 7.562 7.657 -0.095 RESID 40 (F): N 117.157 117.157 118.352 -1.195 RESID 40 (F): HA 4.783 4.783 4.686 0.097 RESID 40 (F): CA 52.659 52.659 55.295 -2.636 RESID 40 (F): CB 38.807 38.807 39.810 -1.003 RESID 40 (F): H 8.282 8.282 8.131 0.151 RESID 41 (P): HA 4.487 4.487 4.483 0.004 RESID 41 (P): CA 63.219 63.219 62.945 0.274 RESID 41 (P): CB 32.215 32.215 32.212 0.003 RESID 42 (A): N 123.001 123.001 125.664 -2.663 RESID 42 (A): HA 4.358 4.358 4.173 0.185 RESID 42 (A): CA 53.013 53.013 54.231 -1.218 RESID 42 (A): CB 18.641 18.641 18.823 -0.182 RESID 42 (A): H 8.635 8.635 8.597 0.038 RESID 43 (G): N 108.291 108.291 104.504 3.787 RESID 43 (G): CA 45.466 45.466 45.136 0.330 RESID 43 (G): H 8.529 8.529 8.240 0.289 RESID 44 (T): N 113.961 113.961 119.689 -5.728 RESID 44 (T): HA 4.424 4.424 4.517 -0.093 RESID 44 (T): CA 62.074 62.074 62.400 -0.326 RESID 44 (T): CB 70.259 70.259 69.784 0.475 RESID 44 (T): H 7.971 7.971 8.030 -0.059 RESID 45 (S): N 120.467 120.467 121.627 -1.160 RESID 45 (S): HA 4.280 4.280 4.600 -0.320 RESID 45 (S): CA 58.274 58.274 58.035 0.239 RESID 45 (S): CB 63.906 63.906 64.158 -0.252 RESID 45 (S): H 8.644 8.644 8.704 -0.060 RESID 46 (R): N 124.196 124.196 124.388 -0.192 RESID 46 (R): HA 3.920 3.920 3.132 0.788 RESID 46 (R): CA 53.152 53.152 53.560 -0.408 RESID 46 (R): CB 29.902 29.902 30.081 -0.179 RESID 46 (R): H 8.197 8.197 8.268 -0.071 RESID 47 (P): HA 4.298 4.298 4.336 -0.038 RESID 47 (P): CA 62.818 62.818 62.509 0.309 RESID 47 (P): CB 32.186 32.186 32.631 -0.445 RESID 48 (G): N 108.071 108.071 106.490 1.581 RESID 48 (G): CA 45.679 45.679 45.485 0.194 RESID 48 (G): H 8.492 8.492 8.652 -0.160 RESID 49 (T): N 111.151 111.151 114.691 -3.540 RESID 49 (T): HA 4.377 4.377 4.521 -0.144 RESID 49 (T): CA 60.690 60.690 61.181 -0.491 RESID 49 (T): CB 70.332 70.332 69.499 0.833 RESID 49 (T): H 7.669 7.669 7.786 -0.117 RESID 50 (G): N 110.491 110.491 109.088 1.403 RESID 50 (G): CA 46.181 46.181 44.608 1.573 RESID 50 (G): H 8.459 8.459 7.505 0.954 RESID 51 (L): N 121.407 121.407 123.471 -2.064 RESID 51 (L): HA 4.282 4.282 4.440 -0.158 RESID 51 (L): CA 56.368 56.368 54.650 1.718 RESID 51 (L): CB 42.819 42.819 42.761 0.058 RESID 51 (L): H 8.248 8.248 8.559 -0.311 RESID 52 (R): N 124.997 124.997 125.536 -0.539 RESID 52 (R): HA 5.847 5.847 4.855 0.992 RESID 52 (R): CA 54.131 54.131 54.879 -0.748 RESID 52 (R): CB 34.985 34.985 32.510 2.475 RESID 52 (R): H 8.639 8.639 8.552 0.087 RESID 53 (C): N 120.743 120.743 122.000 -1.257 RESID 53 (C): HA 3.493 3.493 4.721 -1.228 RESID 53 (C): CA 57.204 57.204 57.113 0.091 RESID 53 (C): CB 30.779 30.779 30.833 -0.054 RESID 53 (C): H 8.933 8.933 8.528 0.405 RESID 54 (R): N 121.407 121.407 120.293 1.114 RESID 54 (R): HA 3.810 3.810 4.101 -0.291 RESID 54 (R): CA 59.387 59.387 58.907 0.480 RESID 54 (R): CB 28.883 28.883 29.431 -0.548 RESID 54 (R): H 10.380 10.380 8.467 1.913 RESID 55 (S): N 117.300 117.300 115.016 2.284 RESID 55 (S): HA 4.258 4.258 4.279 -0.021 RESID 55 (S): CA 61.216 61.216 61.071 0.145 RESID 55 (S): CB 62.830 62.830 62.784 0.046 RESID 55 (S): H 8.228 8.228 8.021 0.207 RESID 56 (C): N 122.602 122.602 119.400 3.202 RESID 56 (C): HA 4.186 4.186 4.353 -0.167 RESID 56 (C): CA 61.242 61.242 61.029 0.213 RESID 56 (C): CB 29.916 29.916 27.060 2.856 RESID 56 (C): H 7.999 7.999 7.644 0.355 RESID 57 (S): N 115.430 115.430 113.205 2.225 RESID 57 (S): HA 4.266 4.266 4.360 -0.094 RESID 57 (S): CA 59.992 59.992 58.807 1.185 RESID 57 (S): CB 63.492 63.492 63.816 -0.323 RESID 57 (S): H 7.938 7.938 8.035 -0.097 RESID 58 (G): N 109.391 109.391 110.287 -0.896 RESID 58 (G): CA 45.426 45.426 44.682 0.744 RESID 58 (G): H 8.013 8.013 7.340 0.673 RESID 59 (D): N 120.345 120.345 123.880 -3.535 RESID 59 (D): HA 4.591 4.591 4.678 -0.087 RESID 59 (D): CA 54.292 54.292 54.290 0.002 RESID 59 (D): CB 41.083 41.083 40.581 0.502 RESID 59 (D): H 8.130 8.130 8.433 -0.303 RESID 60 (V): N 119.548 119.548 123.185 -3.637 RESID 60 (V): HA 4.158 4.158 4.397 -0.239 RESID 60 (V): CA 61.915 61.915 61.791 0.124 RESID 60 (V): CB 32.515 32.515 34.415 -1.900 RESID 60 (V): H 8.072 8.072 7.664 0.408 RESID 61 (T): N 121.407 121.407 119.834 1.573 RESID 61 (T): HA 4.509 4.509 4.512 -0.003 RESID 61 (T): CA 59.848 59.848 59.811 0.037 RESID 61 (T): CB 69.602 69.602 68.825 0.777 RESID 61 (T): H 8.335 8.335 8.003 0.332 RESID 62 (P): HA 4.362 4.362 4.435 -0.073 RESID 62 (P): CA 62.903 62.903 62.709 0.194 RESID 62 (P): CB 31.949 31.949 32.523 -0.574 RESID 63 (A): N 125.923 125.923 127.612 -1.689 RESID 63 (A): HA 4.538 4.538 4.389 0.149 RESID 63 (A): CA 50.268 50.268 50.573 -0.305 RESID 63 (A): CB 17.700 17.700 18.753 -1.053 RESID 63 (A): H 8.368 8.368 8.346 0.022 RESID 64 (P): HA 4.410 4.410 4.391 0.019 RESID 64 (P): CA 62.897 62.897 63.479 -0.582 RESID 64 (P): CB 31.924 31.924 30.106 1.818 RESID 65 (V): N 120.526 120.526 116.720 3.806 RESID 65 (V): HA 4.073 4.073 4.305 -0.232 RESID 65 (V): CA 62.326 62.326 61.582 0.744 RESID 65 (V): CB 32.080 32.080 32.554 -0.474 RESID 65 (V): H 8.270 8.270 8.205 0.065 N HA C CA CB H RESID 3 (M): -1.400 -0.098 ----- -0.009 -0.653 0.417 RESID 4 (E): 3.196 0.081 ----- -0.304 0.145 0.440 RESID 5 (G): -6.366 ----- ----- -1.046 ----- -0.414 RESID 6 (Q): -3.489 0.117 ----- -1.423 -0.107 0.154 RESID 7 (Q): 3.427 -0.224 ----- 1.354 -1.012 0.862 RESID 8 (N): -0.530 -0.206 ----- 0.605 -0.178 -0.203 RESID 9 (L): -3.218 -0.130 ----- 0.154 0.643 -0.403 RESID 10 (A): -4.079 -0.161 ----- -0.028 -1.258 -0.230 RESID 11 (P): ----- -0.058 ----- 1.021 1.360 ----- RESID 12 (G): -1.923 ----- ----- 0.468 ----- 0.518 RESID 13 (A): -6.274 -0.152 ----- 0.290 1.041 -0.619 RESID 14 (R): -4.311 -0.507 ----- -0.397 -2.030 -0.104 RESID 15 (C): -0.350 -0.625 ----- -0.098 4.350 -0.906 RESID 16 (G): 1.773 ----- ----- -0.422 ----- -0.036 RESID 17 (V): 3.223 0.070 ----- 0.618 1.364 0.828 RESID 18 (C): -1.235 0.237 ----- -1.500 1.171 -0.423 RESID 19 (G): 4.514 ----- ----- 1.307 ----- -0.741 RESID 20 (D): 2.288 0.126 ----- -0.269 0.847 1.114 RESID 21 (G): 3.105 ----- ----- 0.237 ----- 0.045 RESID 22 (T): 1.675 -0.271 ----- 1.109 -1.493 1.198 RESID 23 (D): 3.822 -0.039 ----- 0.528 -1.398 0.486 RESID 24 (V): -5.505 -0.880 ----- 0.732 -1.397 -0.286 RESID 25 (L): -3.766 -0.225 ----- -1.021 -1.357 -0.402 RESID 26 (R): -3.636 -0.329 ----- -1.647 -0.023 -0.257 RESID 27 (C): 3.802 -0.635 ----- 1.371 1.974 0.852 RESID 28 (T): 0.920 -0.254 ----- 0.643 0.764 -0.141 RESID 29 (H): 4.559 0.285 ----- 0.749 -0.517 1.057 RESID 30 (C): 5.188 -0.088 ----- 3.024 1.896 0.853 RESID 31 (A): -3.874 -0.278 ----- 2.582 -1.577 -0.870 RESID 32 (A): -0.454 -0.284 ----- 1.048 -1.117 0.729 RESID 33 (A): -3.230 -0.186 ----- -0.470 -0.417 -0.147 RESID 34 (F): -2.436 0.363 ----- -0.484 -1.590 0.160 RESID 35 (H): -3.269 -0.005 ----- 1.667 0.271 -0.109 RESID 36 (W): 0.953 -0.129 ----- 0.390 -0.470 0.271 RESID 37 (R): -3.088 -0.111 ----- -0.681 -0.526 0.476 RESID 38 (C): 0.949 -0.384 ----- 2.591 2.423 -0.915 RESID 39 (H): 1.343 -0.202 ----- 1.653 3.219 -0.095 RESID 40 (F): -1.195 0.097 ----- -2.636 -1.003 0.151 RESID 41 (P): ----- 0.004 ----- 0.274 0.003 ----- RESID 42 (A): -2.663 0.185 ----- -1.218 -0.182 0.038 RESID 43 (G): 3.787 ----- ----- 0.330 ----- 0.289 RESID 44 (T): -5.728 -0.093 ----- -0.326 0.475 -0.059 RESID 45 (S): -1.160 -0.320 ----- 0.239 -0.252 -0.060 RESID 46 (R): -0.192 0.788 ----- -0.408 -0.179 -0.071 RESID 47 (P): ----- -0.038 ----- 0.309 -0.445 ----- RESID 48 (G): 1.581 ----- ----- 0.194 ----- -0.160 RESID 49 (T): -3.540 -0.144 ----- -0.491 0.833 -0.117 RESID 50 (G): 1.403 ----- ----- 1.573 ----- 0.954 RESID 51 (L): -2.064 -0.158 ----- 1.718 0.058 -0.311 RESID 52 (R): -0.539 0.992 ----- -0.748 2.475 0.087 RESID 53 (C): -1.257 -1.228 ----- 0.091 -0.054 0.405 RESID 54 (R): 1.114 -0.291 ----- 0.480 -0.548 1.913 RESID 55 (S): 2.284 -0.021 ----- 0.145 0.046 0.207 RESID 56 (C): 3.202 -0.167 ----- 0.213 2.856 0.355 RESID 57 (S): 2.225 -0.094 ----- 1.185 -0.323 -0.097 RESID 58 (G): -0.896 ----- ----- 0.744 ----- 0.673 RESID 59 (D): -3.535 -0.087 ----- 0.002 0.502 -0.303 RESID 60 (V): -3.637 -0.239 ----- 0.124 -1.900 0.408 RESID 61 (T): 1.573 -0.003 ----- 0.037 0.777 0.332 RESID 62 (P): ----- -0.073 ----- 0.194 -0.574 ----- RESID 63 (A): -1.689 0.149 ----- -0.305 -1.053 0.022 RESID 64 (P): ----- 0.019 ----- -0.582 1.818 ----- RESID 65 (V): 3.806 -0.232 ----- 0.744 -0.474 0.065 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 59 Average Difference: 0.462 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 72 Average Difference: 0.060 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 64 Average Difference: -0.262 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 55 Average Difference: -0.136 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 59 Average Difference: -0.139 +/- 0.553 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.562 -0.874 RESID 2 (A): HA 4.298 4.298 4.776 -0.478 RESID 2 (A): CA 52.710 52.710 52.465 0.245 RESID 2 (A): CB 19.235 19.235 19.843 -0.608 RESID 2 (A): H 8.653 8.653 8.261 0.392 RESID 3 (M): N 119.289 119.289 121.708 -2.419 RESID 3 (M): HA 4.426 4.426 4.277 0.149 RESID 3 (M): CA 55.430 55.430 57.266 -1.836 RESID 3 (M): CB 32.532 32.532 32.776 -0.244 RESID 3 (M): H 8.545 8.545 8.468 0.077 RESID 4 (E): N 122.149 122.149 118.566 3.583 RESID 4 (E): HA 4.244 4.244 4.389 -0.145 RESID 4 (E): CA 57.031 57.031 59.121 -2.090 RESID 4 (E): CB 30.006 30.006 29.159 0.847 RESID 4 (E): H 8.440 8.440 8.845 -0.405 RESID 5 (G): N 110.051 110.051 107.539 2.512 RESID 5 (G): CA 45.408 45.408 46.380 -0.972 RESID 5 (G): H 8.500 8.500 8.408 0.092 RESID 6 (Q): N 119.509 119.509 117.559 1.950 RESID 6 (Q): HA 4.286 4.286 4.565 -0.279 RESID 6 (Q): CA 56.000 56.000 55.059 0.941 RESID 6 (Q): CB 29.208 29.208 28.868 0.340 RESID 6 (Q): H 8.242 8.242 7.497 0.745 RESID 7 (Q): N 121.049 121.049 118.834 2.215 RESID 7 (Q): HA 4.261 4.261 4.342 -0.081 RESID 7 (Q): CA 56.104 56.104 55.959 0.145 RESID 7 (Q): CB 29.204 29.204 28.074 1.130 RESID 7 (Q): H 8.534 8.534 7.561 0.973 RESID 8 (N): N 119.289 119.289 115.213 4.076 RESID 8 (N): HA 4.645 4.645 4.618 0.027 RESID 8 (N): CA 53.107 53.107 53.914 -0.807 RESID 8 (N): CB 38.519 38.519 38.466 0.053 RESID 8 (N): H 8.486 8.486 8.386 0.100 RESID 9 (L): N 122.204 122.204 122.858 -0.654 RESID 9 (L): HA 4.291 4.291 4.510 -0.219 RESID 9 (L): CA 54.716 54.716 53.794 0.922 RESID 9 (L): CB 42.397 42.397 40.740 1.657 RESID 9 (L): H 8.145 8.145 7.505 0.640 RESID 10 (A): N 126.188 126.188 126.868 -0.680 RESID 10 (A): HA 4.532 4.532 4.463 0.069 RESID 10 (A): CA 50.337 50.337 50.294 0.043 RESID 10 (A): CB 17.793 17.793 18.752 -0.959 RESID 10 (A): H 8.324 8.324 8.134 0.190 RESID 11 (P): HA 4.364 4.364 4.453 -0.089 RESID 11 (P): CA 63.908 63.908 63.141 0.767 RESID 11 (P): CB 31.869 31.869 31.368 0.501 RESID 12 (G): N 108.951 108.951 108.622 0.329 RESID 12 (G): CA 45.221 45.221 45.330 -0.108 RESID 12 (G): H 8.501 8.501 7.483 1.018 RESID 13 (A): N 123.134 123.134 123.385 -0.251 RESID 13 (A): HA 4.234 4.234 4.626 -0.392 RESID 13 (A): CA 52.109 52.109 51.457 0.652 RESID 13 (A): CB 19.525 19.525 18.120 1.405 RESID 13 (A): H 7.957 7.957 7.695 0.262 RESID 14 (R): N 116.759 116.759 121.959 -5.200 RESID 14 (R): HA 4.119 4.119 4.563 -0.444 RESID 14 (R): CA 53.810 53.810 54.767 -0.957 RESID 14 (R): CB 32.453 32.453 34.055 -1.602 RESID 14 (R): H 7.990 7.990 7.914 0.076 RESID 15 (C): N 123.688 123.688 124.965 -1.277 RESID 15 (C): HA 4.017 4.017 4.760 -0.743 RESID 15 (C): CA 59.110 59.110 58.632 0.478 RESID 15 (C): CB 31.057 31.057 26.548 4.509 RESID 15 (C): H 7.646 7.646 8.492 -0.846 RESID 16 (G): N 117.749 117.749 116.125 1.624 RESID 16 (G): CA 46.785 46.785 46.411 0.374 RESID 16 (G): H 8.916 8.916 8.966 -0.050 RESID 17 (V): N 122.602 122.602 119.869 2.733 RESID 17 (V): HA 4.014 4.014 4.068 -0.054 RESID 17 (V): CA 65.031 65.031 63.743 1.288 RESID 17 (V): CB 32.840 32.840 31.931 0.909 RESID 17 (V): H 8.856 8.856 7.918 0.938 RESID 18 (C): N 115.430 115.430 112.619 2.811 RESID 18 (C): HA 4.926 4.926 4.826 0.100 RESID 18 (C): CA 58.179 58.179 58.855 -0.676 RESID 18 (C): CB 31.611 31.611 31.077 0.534 RESID 18 (C): H 7.758 7.758 7.735 0.023 RESID 19 (G): N 113.040 113.040 111.086 1.954 RESID 19 (G): CA 46.357 46.357 45.026 1.331 RESID 19 (G): H 8.029 8.029 8.657 -0.628 RESID 20 (D): N 123.399 123.399 121.144 2.255 RESID 20 (D): HA 5.007 5.007 4.945 0.062 RESID 20 (D): CA 53.514 53.514 54.116 -0.602 RESID 20 (D): CB 44.542 44.542 43.403 1.139 RESID 20 (D): H 8.722 8.722 7.788 0.934 RESID 21 (G): N 111.371 111.371 108.548 2.823 RESID 21 (G): CA 45.107 45.107 45.112 -0.005 RESID 21 (G): H 8.667 8.667 8.588 0.079 RESID 22 (T): N 118.220 118.220 116.752 1.468 RESID 22 (T): HA 3.979 3.979 4.321 -0.342 RESID 22 (T): CA 64.367 64.367 63.319 1.048 RESID 22 (T): CB 67.783 67.783 69.339 -1.556 RESID 22 (T): H 8.784 8.784 7.666 1.118 RESID 23 (D): N 127.251 127.251 122.153 5.098 RESID 23 (D): HA 4.301 4.301 4.323 -0.022 RESID 23 (D): CA 55.427 55.427 55.350 0.076 RESID 23 (D): CB 39.039 39.039 40.349 -1.310 RESID 23 (D): H 9.376 9.376 8.824 0.552 RESID 24 (V): N 111.371 111.371 117.612 -6.241 RESID 24 (V): HA 3.560 3.560 4.453 -0.893 RESID 24 (V): CA 61.716 61.716 61.128 0.588 RESID 24 (V): CB 32.292 32.292 33.124 -0.832 RESID 24 (V): H 7.402 7.402 7.773 -0.371 RESID 25 (L): N 123.908 123.908 128.028 -4.120 RESID 25 (L): HA 4.339 4.339 4.649 -0.310 RESID 25 (L): CA 52.522 52.522 53.311 -0.789 RESID 25 (L): CB 42.442 42.442 44.051 -1.609 RESID 25 (L): H 8.328 8.328 8.798 -0.470 RESID 26 (R): N 116.626 116.626 118.391 -1.765 RESID 26 (R): HA 5.101 5.101 5.474 -0.373 RESID 26 (R): CA 52.655 52.655 53.129 -0.474 RESID 26 (R): CB 31.668 31.668 32.057 -0.389 RESID 26 (R): H 7.877 7.877 8.210 -0.333 RESID 27 (C): N 126.328 126.328 123.026 3.302 RESID 27 (C): HA 4.315 4.315 4.922 -0.607 RESID 27 (C): CA 60.398 60.398 58.950 1.448 RESID 27 (C): CB 30.667 30.667 28.920 1.747 RESID 27 (C): H 9.182 9.182 8.683 0.499 RESID 28 (T): N 122.470 122.470 120.395 2.075 RESID 28 (T): HA 4.166 4.166 4.341 -0.175 RESID 28 (T): CA 64.686 64.686 64.066 0.620 RESID 28 (T): CB 69.846 69.846 69.339 0.507 RESID 28 (T): H 8.956 8.956 8.802 0.154 RESID 29 (H): N 123.908 123.908 118.832 5.076 RESID 29 (H): HA 4.909 4.909 4.640 0.269 RESID 29 (H): CA 58.104 58.104 57.193 0.911 RESID 29 (H): CB 30.545 30.545 31.156 -0.611 RESID 29 (H): H 9.464 9.464 8.096 1.368 RESID 30 (C): N 119.946 119.946 116.822 3.124 RESID 30 (C): HA 4.811 4.811 4.718 0.093 RESID 30 (C): CA 59.090 59.090 57.228 1.862 RESID 30 (C): CB 32.898 32.898 30.874 2.024 RESID 30 (C): H 8.710 8.710 7.809 0.901 RESID 31 (A): N 120.477 120.477 124.627 -4.150 RESID 31 (A): HA 4.284 4.284 4.489 -0.205 RESID 31 (A): CA 54.490 54.490 51.901 2.588 RESID 31 (A): CB 17.418 17.418 18.904 -1.486 RESID 31 (A): H 7.626 7.626 8.425 -0.799 RESID 32 (A): N 125.524 125.524 125.744 -0.220 RESID 32 (A): HA 4.246 4.246 4.571 -0.325 RESID 32 (A): CA 53.840 53.840 52.611 1.230 RESID 32 (A): CB 20.334 20.334 21.792 -1.458 RESID 32 (A): H 9.152 9.152 8.406 0.746 RESID 33 (A): N 123.257 123.257 126.895 -3.638 RESID 33 (A): HA 5.410 5.410 5.559 -0.149 RESID 33 (A): CA 49.806 49.806 50.398 -0.592 RESID 33 (A): CB 19.628 19.628 19.506 0.122 RESID 33 (A): H 8.490 8.490 8.627 -0.137 RESID 34 (F): N 118.220 118.220 120.147 -1.927 RESID 34 (F): HA 5.074 5.074 4.872 0.202 RESID 34 (F): CA 55.762 55.762 56.439 -0.677 RESID 34 (F): CB 39.222 39.222 41.004 -1.782 RESID 34 (F): H 8.948 8.948 8.606 0.342 RESID 35 (H): N 116.759 116.759 119.793 -3.034 RESID 35 (H): HA 4.886 4.886 4.964 -0.078 RESID 35 (H): CA 56.138 56.138 54.473 1.665 RESID 35 (H): CB 32.023 32.023 32.492 -0.469 RESID 35 (H): H 7.932 7.932 8.127 -0.195 RESID 36 (W): N 127.649 127.649 126.535 1.114 RESID 36 (W): HA 4.438 4.438 4.721 -0.283 RESID 36 (W): CA 62.373 62.373 62.297 0.076 RESID 36 (W): CB 29.324 29.324 30.011 -0.687 RESID 36 (W): H 9.421 9.421 9.179 0.242 RESID 37 (R): N 113.040 113.040 115.080 -2.040 RESID 37 (R): HA 4.404 4.404 4.474 -0.070 RESID 37 (R): CA 57.473 57.473 58.256 -0.783 RESID 37 (R): CB 29.167 29.167 29.677 -0.510 RESID 37 (R): H 9.075 9.075 8.623 0.452 RESID 38 (C): N 116.493 116.493 115.746 0.747 RESID 38 (C): HA 4.218 4.218 4.510 -0.292 RESID 38 (C): CA 62.459 62.459 59.336 3.123 RESID 38 (C): CB 29.676 29.676 27.261 2.415 RESID 38 (C): H 7.169 7.169 7.625 -0.456 RESID 39 (H): N 118.220 118.220 116.946 1.274 RESID 39 (H): HA 4.223 4.223 4.413 -0.190 RESID 39 (H): CA 58.476 58.476 58.088 0.388 RESID 39 (H): CB 35.340 35.340 31.523 3.817 RESID 39 (H): H 7.562 7.562 7.813 -0.251 RESID 40 (F): N 117.157 117.157 118.152 -0.995 RESID 40 (F): HA 4.783 4.783 4.716 0.067 RESID 40 (F): CA 52.659 52.659 55.348 -2.689 RESID 40 (F): CB 38.807 38.807 39.423 -0.616 RESID 40 (F): H 8.282 8.282 8.030 0.252 RESID 41 (P): HA 4.487 4.487 4.574 -0.087 RESID 41 (P): CA 63.219 63.219 62.715 0.504 RESID 41 (P): CB 32.215 32.215 32.401 -0.186 RESID 42 (A): N 123.001 123.001 123.249 -0.248 RESID 42 (A): HA 4.358 4.358 4.256 0.102 RESID 42 (A): CA 53.013 53.013 54.147 -1.134 RESID 42 (A): CB 18.641 18.641 18.752 -0.111 RESID 42 (A): H 8.635 8.635 8.469 0.166 RESID 43 (G): N 108.291 108.291 104.943 3.348 RESID 43 (G): CA 45.466 45.466 44.950 0.516 RESID 43 (G): H 8.529 8.529 8.162 0.367 RESID 44 (T): N 113.961 113.961 118.152 -4.191 RESID 44 (T): HA 4.424 4.424 4.472 -0.048 RESID 44 (T): CA 62.074 62.074 62.814 -0.740 RESID 44 (T): CB 70.259 70.259 69.851 0.408 RESID 44 (T): H 7.971 7.971 7.765 0.206 RESID 45 (S): N 120.467 120.467 120.528 -0.061 RESID 45 (S): HA 4.280 4.280 4.560 -0.280 RESID 45 (S): CA 58.274 58.274 57.881 0.393 RESID 45 (S): CB 63.906 63.906 63.987 -0.081 RESID 45 (S): H 8.644 8.644 8.506 0.138 RESID 46 (R): N 124.196 124.196 126.580 -2.384 RESID 46 (R): HA 3.920 3.920 3.248 0.672 RESID 46 (R): CA 53.152 53.152 53.124 0.028 RESID 46 (R): CB 29.902 29.902 30.059 -0.157 RESID 46 (R): H 8.197 8.197 8.189 0.008 RESID 47 (P): HA 4.298 4.298 4.440 -0.142 RESID 47 (P): CA 62.818 62.818 62.079 0.739 RESID 47 (P): CB 32.186 32.186 32.792 -0.606 RESID 48 (G): N 108.071 108.071 111.396 -3.325 RESID 48 (G): CA 45.679 45.679 46.211 -0.532 RESID 48 (G): H 8.492 8.492 8.604 -0.112 RESID 49 (T): N 111.151 111.151 111.631 -0.480 RESID 49 (T): HA 4.377 4.377 4.456 -0.079 RESID 49 (T): CA 60.690 60.690 60.499 0.191 RESID 49 (T): CB 70.332 70.332 68.911 1.421 RESID 49 (T): H 7.669 7.669 7.678 -0.009 RESID 50 (G): N 110.491 110.491 110.286 0.205 RESID 50 (G): CA 46.181 46.181 44.959 1.222 RESID 50 (G): H 8.459 8.459 7.718 0.741 RESID 51 (L): N 121.407 121.407 121.834 -0.427 RESID 51 (L): HA 4.282 4.282 4.276 0.006 RESID 51 (L): CA 56.368 56.368 55.269 1.099 RESID 51 (L): CB 42.819 42.819 42.352 0.467 RESID 51 (L): H 8.248 8.248 8.031 0.217 RESID 52 (R): N 124.997 124.997 125.135 -0.138 RESID 52 (R): HA 5.847 5.847 4.726 1.121 RESID 52 (R): CA 54.131 54.131 55.204 -1.073 RESID 52 (R): CB 34.985 34.985 32.760 2.225 RESID 52 (R): H 8.639 8.639 8.471 0.168 RESID 53 (C): N 120.743 120.743 120.586 0.157 RESID 53 (C): HA 3.493 3.493 4.509 -1.016 RESID 53 (C): CA 57.204 57.204 56.928 0.276 RESID 53 (C): CB 30.779 30.779 29.141 1.638 RESID 53 (C): H 8.933 8.933 8.542 0.391 RESID 54 (R): N 121.407 121.407 120.848 0.559 RESID 54 (R): HA 3.810 3.810 3.922 -0.112 RESID 54 (R): CA 59.387 59.387 60.334 -0.947 RESID 54 (R): CB 28.883 28.883 29.965 -1.082 RESID 54 (R): H 10.380 10.380 8.611 1.769 RESID 55 (S): N 117.300 117.300 115.143 2.157 RESID 55 (S): HA 4.258 4.258 4.288 -0.030 RESID 55 (S): CA 61.216 61.216 61.028 0.188 RESID 55 (S): CB 62.830 62.830 63.059 -0.229 RESID 55 (S): H 8.228 8.228 8.297 -0.069 RESID 56 (C): N 122.602 122.602 119.572 3.030 RESID 56 (C): HA 4.186 4.186 4.374 -0.188 RESID 56 (C): CA 61.242 61.242 60.908 0.334 RESID 56 (C): CB 29.916 29.916 26.635 3.281 RESID 56 (C): H 7.999 7.999 7.699 0.300 RESID 57 (S): N 115.430 115.430 113.863 1.567 RESID 57 (S): HA 4.266 4.266 4.657 -0.391 RESID 57 (S): CA 59.992 59.992 59.019 0.973 RESID 57 (S): CB 63.492 63.492 63.581 -0.089 RESID 57 (S): H 7.938 7.938 7.841 0.097 RESID 58 (G): N 109.391 109.391 110.313 -0.922 RESID 58 (G): CA 45.426 45.426 44.744 0.682 RESID 58 (G): H 8.013 8.013 7.584 0.429 RESID 59 (D): N 120.345 120.345 122.533 -2.188 RESID 59 (D): HA 4.591 4.591 4.731 -0.140 RESID 59 (D): CA 54.292 54.292 54.083 0.209 RESID 59 (D): CB 41.083 41.083 39.928 1.155 RESID 59 (D): H 8.130 8.130 8.431 -0.301 RESID 60 (V): N 119.548 119.548 124.259 -4.711 RESID 60 (V): HA 4.158 4.158 4.256 -0.098 RESID 60 (V): CA 61.915 61.915 61.547 0.368 RESID 60 (V): CB 32.515 32.515 31.604 0.911 RESID 60 (V): H 8.072 8.072 7.898 0.174 RESID 61 (T): N 121.407 121.407 123.473 -2.066 RESID 61 (T): HA 4.509 4.509 4.519 -0.010 RESID 61 (T): CA 59.848 59.848 60.551 -0.703 RESID 61 (T): CB 69.602 69.602 68.567 1.035 RESID 61 (T): H 8.335 8.335 8.378 -0.043 RESID 62 (P): HA 4.362 4.362 4.498 -0.136 RESID 62 (P): CA 62.903 62.903 62.792 0.111 RESID 62 (P): CB 31.949 31.949 32.397 -0.448 RESID 63 (A): N 125.923 125.923 128.139 -2.216 RESID 63 (A): HA 4.538 4.538 4.593 -0.055 RESID 63 (A): CA 50.268 50.268 50.167 0.101 RESID 63 (A): CB 17.700 17.700 18.954 -1.254 RESID 63 (A): H 8.368 8.368 8.273 0.095 RESID 64 (P): HA 4.410 4.410 4.382 0.028 RESID 64 (P): CA 62.897 62.897 63.087 -0.190 RESID 64 (P): CB 31.924 31.924 30.938 0.986 RESID 65 (V): N 120.526 120.526 121.236 -0.710 RESID 65 (V): HA 4.073 4.073 4.277 -0.204 RESID 65 (V): CA 62.326 62.326 62.318 0.008 RESID 65 (V): CB 32.080 32.080 32.198 -0.118 RESID 65 (V): H 8.270 8.270 8.024 0.246 N HA C CA CB H RESID 3 (M): -2.419 0.149 ----- -1.836 -0.244 0.077 RESID 4 (E): 3.583 -0.145 ----- -2.090 0.847 -0.405 RESID 5 (G): 2.512 ----- ----- -0.972 ----- 0.092 RESID 6 (Q): 1.950 -0.279 ----- 0.941 0.340 0.745 RESID 7 (Q): 2.215 -0.081 ----- 0.145 1.130 0.973 RESID 8 (N): 4.076 0.027 ----- -0.807 0.053 0.100 RESID 9 (L): -0.654 -0.219 ----- 0.922 1.657 0.640 RESID 10 (A): -0.680 0.069 ----- 0.043 -0.959 0.190 RESID 11 (P): ----- -0.089 ----- 0.767 0.501 ----- RESID 12 (G): 0.329 ----- ----- -0.108 ----- 1.018 RESID 13 (A): -0.251 -0.392 ----- 0.652 1.405 0.262 RESID 14 (R): -5.200 -0.444 ----- -0.957 -1.602 0.076 RESID 15 (C): -1.277 -0.743 ----- 0.478 4.509 -0.846 RESID 16 (G): 1.624 ----- ----- 0.374 ----- -0.050 RESID 17 (V): 2.733 -0.054 ----- 1.288 0.909 0.938 RESID 18 (C): 2.811 0.100 ----- -0.676 0.534 0.023 RESID 19 (G): 1.954 ----- ----- 1.331 ----- -0.628 RESID 20 (D): 2.255 0.062 ----- -0.602 1.139 0.934 RESID 21 (G): 2.823 ----- ----- -0.005 ----- 0.079 RESID 22 (T): 1.468 -0.342 ----- 1.048 -1.556 1.118 RESID 23 (D): 5.098 -0.022 ----- 0.076 -1.310 0.552 RESID 24 (V): -6.241 -0.893 ----- 0.588 -0.832 -0.371 RESID 25 (L): -4.120 -0.310 ----- -0.789 -1.609 -0.470 RESID 26 (R): -1.765 -0.373 ----- -0.474 -0.389 -0.333 RESID 27 (C): 3.302 -0.607 ----- 1.448 1.747 0.499 RESID 28 (T): 2.075 -0.175 ----- 0.620 0.507 0.154 RESID 29 (H): 5.076 0.269 ----- 0.911 -0.611 1.368 RESID 30 (C): 3.124 0.093 ----- 1.862 2.024 0.901 RESID 31 (A): -4.150 -0.205 ----- 2.588 -1.486 -0.799 RESID 32 (A): -0.220 -0.325 ----- 1.230 -1.458 0.746 RESID 33 (A): -3.638 -0.149 ----- -0.592 0.122 -0.137 RESID 34 (F): -1.927 0.202 ----- -0.677 -1.782 0.342 RESID 35 (H): -3.034 -0.078 ----- 1.665 -0.469 -0.195 RESID 36 (W): 1.114 -0.283 ----- 0.076 -0.687 0.242 RESID 37 (R): -2.040 -0.070 ----- -0.783 -0.510 0.452 RESID 38 (C): 0.747 -0.292 ----- 3.123 2.415 -0.456 RESID 39 (H): 1.274 -0.190 ----- 0.388 3.817 -0.251 RESID 40 (F): -0.995 0.067 ----- -2.689 -0.616 0.252 RESID 41 (P): ----- -0.087 ----- 0.504 -0.186 ----- RESID 42 (A): -0.248 0.102 ----- -1.134 -0.111 0.166 RESID 43 (G): 3.348 ----- ----- 0.516 ----- 0.367 RESID 44 (T): -4.191 -0.048 ----- -0.740 0.408 0.206 RESID 45 (S): -0.061 -0.280 ----- 0.393 -0.081 0.138 RESID 46 (R): -2.384 0.672 ----- 0.028 -0.157 0.008 RESID 47 (P): ----- -0.142 ----- 0.739 -0.606 ----- RESID 48 (G): -3.325 ----- ----- -0.532 ----- -0.112 RESID 49 (T): -0.480 -0.079 ----- 0.191 1.421 -0.009 RESID 50 (G): 0.205 ----- ----- 1.222 ----- 0.741 RESID 51 (L): -0.427 0.006 ----- 1.099 0.467 0.217 RESID 52 (R): -0.138 1.121 ----- -1.073 2.225 0.168 RESID 53 (C): 0.157 -1.016 ----- 0.276 1.638 0.391 RESID 54 (R): 0.559 -0.112 ----- -0.947 -1.082 1.769 RESID 55 (S): 2.157 -0.030 ----- 0.188 -0.229 -0.069 RESID 56 (C): 3.030 -0.188 ----- 0.334 3.281 0.300 RESID 57 (S): 1.567 -0.391 ----- 0.973 -0.089 0.097 RESID 58 (G): -0.922 ----- ----- 0.682 ----- 0.429 RESID 59 (D): -2.188 -0.140 ----- 0.209 1.155 -0.301 RESID 60 (V): -4.711 -0.098 ----- 0.368 0.911 0.174 RESID 61 (T): -2.066 -0.010 ----- -0.703 1.035 -0.043 RESID 62 (P): ----- -0.136 ----- 0.111 -0.448 ----- RESID 63 (A): -2.216 -0.055 ----- 0.101 -1.254 0.095 RESID 64 (P): ----- 0.028 ----- -0.190 0.986 ----- RESID 65 (V): -0.710 -0.204 ----- 0.008 -0.118 0.246 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 59 Average Difference: 0.007 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 72 Average Difference: 0.089 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 64 Average Difference: -0.178 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 55 Average Difference: -0.293 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 59 Average Difference: -0.224 +/- 0.507 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.928 0.760 RESID 2 (A): HA 4.298 4.298 4.739 -0.441 RESID 2 (A): CA 52.710 52.710 51.517 1.193 RESID 2 (A): CB 19.235 19.235 20.128 -0.893 RESID 2 (A): H 8.653 8.653 8.549 0.104 RESID 3 (M): N 119.289 119.289 119.051 0.238 RESID 3 (M): HA 4.426 4.426 4.339 0.087 RESID 3 (M): CA 55.430 55.430 56.667 -1.237 RESID 3 (M): CB 32.532 32.532 31.694 0.839 RESID 3 (M): H 8.545 8.545 8.242 0.303 RESID 4 (E): N 122.149 122.149 116.495 5.654 RESID 4 (E): HA 4.244 4.244 4.150 0.094 RESID 4 (E): CA 57.031 57.031 56.460 0.571 RESID 4 (E): CB 30.006 30.006 29.637 0.369 RESID 4 (E): H 8.440 8.440 8.165 0.275 RESID 5 (G): N 110.051 110.051 108.544 1.507 RESID 5 (G): CA 45.408 45.408 44.593 0.815 RESID 5 (G): H 8.500 8.500 8.323 0.177 RESID 6 (Q): N 119.509 119.509 119.840 -0.331 RESID 6 (Q): HA 4.286 4.286 4.517 -0.231 RESID 6 (Q): CA 56.000 56.000 55.556 0.444 RESID 6 (Q): CB 29.208 29.208 30.284 -1.076 RESID 6 (Q): H 8.242 8.242 8.955 -0.713 RESID 7 (Q): N 121.049 121.049 118.885 2.164 RESID 7 (Q): HA 4.261 4.261 4.567 -0.306 RESID 7 (Q): CA 56.104 56.104 55.090 1.014 RESID 7 (Q): CB 29.204 29.204 30.115 -0.911 RESID 7 (Q): H 8.534 8.534 7.704 0.830 RESID 8 (N): N 119.289 119.289 118.063 1.226 RESID 8 (N): HA 4.645 4.645 4.744 -0.099 RESID 8 (N): CA 53.107 53.107 53.565 -0.458 RESID 8 (N): CB 38.519 38.519 39.717 -1.198 RESID 8 (N): H 8.486 8.486 8.603 -0.117 RESID 9 (L): N 122.204 122.204 122.134 0.070 RESID 9 (L): HA 4.291 4.291 4.555 -0.264 RESID 9 (L): CA 54.716 54.716 54.193 0.523 RESID 9 (L): CB 42.397 42.397 43.416 -1.019 RESID 9 (L): H 8.145 8.145 7.842 0.303 RESID 10 (A): N 126.188 126.188 124.475 1.713 RESID 10 (A): HA 4.532 4.532 4.710 -0.178 RESID 10 (A): CA 50.337 50.337 49.727 0.610 RESID 10 (A): CB 17.793 17.793 19.176 -1.383 RESID 10 (A): H 8.324 8.324 8.353 -0.029 RESID 11 (P): HA 4.364 4.364 4.360 0.004 RESID 11 (P): CA 63.908 63.908 64.490 -0.582 RESID 11 (P): CB 31.869 31.869 32.056 -0.187 RESID 12 (G): N 108.951 108.951 106.114 2.837 RESID 12 (G): CA 45.221 45.221 44.724 0.497 RESID 12 (G): H 8.501 8.501 8.450 0.051 RESID 13 (A): N 123.134 123.134 124.604 -1.470 RESID 13 (A): HA 4.234 4.234 4.626 -0.392 RESID 13 (A): CA 52.109 52.109 51.526 0.584 RESID 13 (A): CB 19.525 19.525 18.856 0.669 RESID 13 (A): H 7.957 7.957 7.480 0.477 RESID 14 (R): N 116.759 116.759 121.076 -4.317 RESID 14 (R): HA 4.119 4.119 4.572 -0.453 RESID 14 (R): CA 53.810 53.810 53.437 0.373 RESID 14 (R): CB 32.453 32.453 31.799 0.654 RESID 14 (R): H 7.990 7.990 8.008 -0.018 RESID 15 (C): N 123.688 123.688 121.715 1.973 RESID 15 (C): HA 4.017 4.017 4.520 -0.503 RESID 15 (C): CA 59.110 59.110 59.548 -0.438 RESID 15 (C): CB 31.057 31.057 26.332 4.725 RESID 15 (C): H 7.646 7.646 8.341 -0.695 RESID 16 (G): N 117.749 117.749 116.544 1.205 RESID 16 (G): CA 46.785 46.785 47.124 -0.339 RESID 16 (G): H 8.916 8.916 9.018 -0.102 RESID 17 (V): N 122.602 122.602 120.303 2.299 RESID 17 (V): HA 4.014 4.014 3.847 0.167 RESID 17 (V): CA 65.031 65.031 64.572 0.459 RESID 17 (V): CB 32.840 32.840 32.181 0.659 RESID 17 (V): H 8.856 8.856 8.028 0.828 RESID 18 (C): N 115.430 115.430 116.754 -1.324 RESID 18 (C): HA 4.926 4.926 4.739 0.187 RESID 18 (C): CA 58.179 58.179 59.491 -1.312 RESID 18 (C): CB 31.611 31.611 30.504 1.107 RESID 18 (C): H 7.758 7.758 7.999 -0.241 RESID 19 (G): N 113.040 113.040 109.154 3.886 RESID 19 (G): CA 46.357 46.357 45.301 1.056 RESID 19 (G): H 8.029 8.029 8.609 -0.580 RESID 20 (D): N 123.399 123.399 121.218 2.181 RESID 20 (D): HA 5.007 5.007 4.736 0.271 RESID 20 (D): CA 53.514 53.514 54.223 -0.709 RESID 20 (D): CB 44.542 44.542 42.307 2.235 RESID 20 (D): H 8.722 8.722 7.798 0.924 RESID 21 (G): N 111.371 111.371 107.902 3.469 RESID 21 (G): CA 45.107 45.107 45.079 0.028 RESID 21 (G): H 8.667 8.667 8.446 0.221 RESID 22 (T): N 118.220 118.220 116.773 1.447 RESID 22 (T): HA 3.979 3.979 4.247 -0.268 RESID 22 (T): CA 64.367 64.367 63.619 0.748 RESID 22 (T): CB 67.783 67.783 69.112 -1.329 RESID 22 (T): H 8.784 8.784 7.578 1.206 RESID 23 (D): N 127.251 127.251 124.744 2.507 RESID 23 (D): HA 4.301 4.301 4.325 -0.024 RESID 23 (D): CA 55.427 55.427 55.030 0.397 RESID 23 (D): CB 39.039 39.039 40.314 -1.275 RESID 23 (D): H 9.376 9.376 8.949 0.427 RESID 24 (V): N 111.371 111.371 112.690 -1.319 RESID 24 (V): HA 3.560 3.560 4.576 -1.016 RESID 24 (V): CA 61.716 61.716 59.746 1.970 RESID 24 (V): CB 32.292 32.292 33.437 -1.145 RESID 24 (V): H 7.402 7.402 7.858 -0.456 RESID 25 (L): N 123.908 123.908 125.382 -1.474 RESID 25 (L): HA 4.339 4.339 4.357 -0.018 RESID 25 (L): CA 52.522 52.522 54.563 -2.041 RESID 25 (L): CB 42.442 42.442 42.629 -0.187 RESID 25 (L): H 8.328 8.328 8.703 -0.375 RESID 26 (R): N 116.626 116.626 120.179 -3.553 RESID 26 (R): HA 5.101 5.101 5.229 -0.128 RESID 26 (R): CA 52.655 52.655 53.510 -0.855 RESID 26 (R): CB 31.668 31.668 31.406 0.262 RESID 26 (R): H 7.877 7.877 8.063 -0.186 RESID 27 (C): N 126.328 126.328 122.736 3.592 RESID 27 (C): HA 4.315 4.315 4.898 -0.583 RESID 27 (C): CA 60.398 60.398 58.329 2.069 RESID 27 (C): CB 30.667 30.667 28.409 2.258 RESID 27 (C): H 9.182 9.182 8.510 0.672 RESID 28 (T): N 122.470 122.470 121.166 1.304 RESID 28 (T): HA 4.166 4.166 4.391 -0.225 RESID 28 (T): CA 64.686 64.686 63.300 1.386 RESID 28 (T): CB 69.846 69.846 69.029 0.816 RESID 28 (T): H 8.956 8.956 9.038 -0.082 RESID 29 (H): N 123.908 123.908 118.231 5.677 RESID 29 (H): HA 4.909 4.909 4.733 0.176 RESID 29 (H): CA 58.104 58.104 57.856 0.248 RESID 29 (H): CB 30.545 30.545 32.411 -1.866 RESID 29 (H): H 9.464 9.464 7.909 1.555 RESID 30 (C): N 119.946 119.946 114.115 5.831 RESID 30 (C): HA 4.811 4.811 4.790 0.021 RESID 30 (C): CA 59.090 59.090 56.873 2.216 RESID 30 (C): CB 32.898 32.898 30.538 2.360 RESID 30 (C): H 8.710 8.710 7.988 0.722 RESID 31 (A): N 120.477 120.477 124.264 -3.787 RESID 31 (A): HA 4.284 4.284 4.484 -0.200 RESID 31 (A): CA 54.490 54.490 51.742 2.748 RESID 31 (A): CB 17.418 17.418 19.186 -1.768 RESID 31 (A): H 7.626 7.626 8.265 -0.639 RESID 32 (A): N 125.524 125.524 126.363 -0.839 RESID 32 (A): HA 4.246 4.246 4.668 -0.422 RESID 32 (A): CA 53.840 53.840 52.274 1.566 RESID 32 (A): CB 20.334 20.334 21.618 -1.284 RESID 32 (A): H 9.152 9.152 8.272 0.880 RESID 33 (A): N 123.257 123.257 123.530 -0.273 RESID 33 (A): HA 5.410 5.410 5.766 -0.356 RESID 33 (A): CA 49.806 49.806 50.794 -0.988 RESID 33 (A): CB 19.628 19.628 21.259 -1.631 RESID 33 (A): H 8.490 8.490 8.531 -0.041 RESID 34 (F): N 118.220 118.220 119.116 -0.896 RESID 34 (F): HA 5.074 5.074 4.645 0.429 RESID 34 (F): CA 55.762 55.762 56.891 -1.129 RESID 34 (F): CB 39.222 39.222 40.603 -1.381 RESID 34 (F): H 8.948 8.948 8.141 0.807 RESID 35 (H): N 116.759 116.759 121.696 -4.937 RESID 35 (H): HA 4.886 4.886 4.854 0.032 RESID 35 (H): CA 56.138 56.138 54.847 1.291 RESID 35 (H): CB 32.023 32.023 30.861 1.162 RESID 35 (H): H 7.932 7.932 8.129 -0.197 RESID 36 (W): N 127.649 127.649 127.258 0.391 RESID 36 (W): HA 4.438 4.438 4.589 -0.151 RESID 36 (W): CA 62.373 62.373 62.095 0.278 RESID 36 (W): CB 29.324 29.324 29.770 -0.446 RESID 36 (W): H 9.421 9.421 9.136 0.285 RESID 37 (R): N 113.040 113.040 117.289 -4.249 RESID 37 (R): HA 4.404 4.404 4.417 -0.013 RESID 37 (R): CA 57.473 57.473 59.148 -1.675 RESID 37 (R): CB 29.167 29.167 29.842 -0.675 RESID 37 (R): H 9.075 9.075 8.662 0.413 RESID 38 (C): N 116.493 116.493 115.338 1.155 RESID 38 (C): HA 4.218 4.218 4.454 -0.236 RESID 38 (C): CA 62.459 62.459 60.692 1.767 RESID 38 (C): CB 29.676 29.676 26.338 3.338 RESID 38 (C): H 7.169 7.169 8.006 -0.837 RESID 39 (H): N 118.220 118.220 116.319 1.901 RESID 39 (H): HA 4.223 4.223 4.332 -0.109 RESID 39 (H): CA 58.476 58.476 56.755 1.721 RESID 39 (H): CB 35.340 35.340 31.561 3.779 RESID 39 (H): H 7.562 7.562 7.704 -0.142 RESID 40 (F): N 117.157 117.157 118.199 -1.042 RESID 40 (F): HA 4.783 4.783 4.786 -0.003 RESID 40 (F): CA 52.659 52.659 55.093 -2.434 RESID 40 (F): CB 38.807 38.807 39.426 -0.619 RESID 40 (F): H 8.282 8.282 8.540 -0.258 RESID 41 (P): HA 4.487 4.487 4.596 -0.109 RESID 41 (P): CA 63.219 63.219 62.529 0.691 RESID 41 (P): CB 32.215 32.215 32.699 -0.484 RESID 42 (A): N 123.001 123.001 121.539 1.462 RESID 42 (A): HA 4.358 4.358 4.253 0.105 RESID 42 (A): CA 53.013 53.013 54.067 -1.054 RESID 42 (A): CB 18.641 18.641 18.693 -0.052 RESID 42 (A): H 8.635 8.635 8.479 0.156 RESID 43 (G): N 108.291 108.291 105.729 2.562 RESID 43 (G): CA 45.466 45.466 45.297 0.169 RESID 43 (G): H 8.529 8.529 8.189 0.340 RESID 44 (T): N 113.961 113.961 118.356 -4.395 RESID 44 (T): HA 4.424 4.424 4.580 -0.156 RESID 44 (T): CA 62.074 62.074 61.862 0.212 RESID 44 (T): CB 70.259 70.259 70.179 0.080 RESID 44 (T): H 7.971 7.971 7.897 0.074 RESID 45 (S): N 120.467 120.467 121.018 -0.551 RESID 45 (S): HA 4.280 4.280 4.562 -0.282 RESID 45 (S): CA 58.274 58.274 57.486 0.788 RESID 45 (S): CB 63.906 63.906 64.648 -0.742 RESID 45 (S): H 8.644 8.644 8.745 -0.101 RESID 46 (R): N 124.196 124.196 124.815 -0.619 RESID 46 (R): HA 3.920 3.920 3.332 0.588 RESID 46 (R): CA 53.152 53.152 53.460 -0.308 RESID 46 (R): CB 29.902 29.902 30.288 -0.386 RESID 46 (R): H 8.197 8.197 8.370 -0.173 RESID 47 (P): HA 4.298 4.298 4.416 -0.118 RESID 47 (P): CA 62.818 62.818 62.188 0.630 RESID 47 (P): CB 32.186 32.186 32.414 -0.228 RESID 48 (G): N 108.071 108.071 109.048 -0.977 RESID 48 (G): CA 45.679 45.679 45.760 -0.081 RESID 48 (G): H 8.492 8.492 8.553 -0.061 RESID 49 (T): N 111.151 111.151 110.564 0.587 RESID 49 (T): HA 4.377 4.377 4.415 -0.038 RESID 49 (T): CA 60.690 60.690 60.696 -0.006 RESID 49 (T): CB 70.332 70.332 70.510 -0.178 RESID 49 (T): H 7.669 7.669 7.373 0.296 RESID 50 (G): N 110.491 110.491 110.550 -0.059 RESID 50 (G): CA 46.181 46.181 45.116 1.065 RESID 50 (G): H 8.459 8.459 8.468 -0.009 RESID 51 (L): N 121.407 121.407 120.102 1.305 RESID 51 (L): HA 4.282 4.282 4.216 0.066 RESID 51 (L): CA 56.368 56.368 55.343 1.025 RESID 51 (L): CB 42.819 42.819 41.882 0.937 RESID 51 (L): H 8.248 8.248 8.123 0.125 RESID 52 (R): N 124.997 124.997 125.234 -0.237 RESID 52 (R): HA 5.847 5.847 4.933 0.914 RESID 52 (R): CA 54.131 54.131 54.823 -0.692 RESID 52 (R): CB 34.985 34.985 33.628 1.357 RESID 52 (R): H 8.639 8.639 8.331 0.308 RESID 53 (C): N 120.743 120.743 120.318 0.425 RESID 53 (C): HA 3.493 3.493 4.727 -1.234 RESID 53 (C): CA 57.204 57.204 57.445 -0.241 RESID 53 (C): CB 30.779 30.779 29.525 1.254 RESID 53 (C): H 8.933 8.933 8.665 0.268 RESID 54 (R): N 121.407 121.407 120.672 0.735 RESID 54 (R): HA 3.810 3.810 3.928 -0.118 RESID 54 (R): CA 59.387 59.387 59.813 -0.426 RESID 54 (R): CB 28.883 28.883 29.638 -0.755 RESID 54 (R): H 10.380 10.380 8.672 1.708 RESID 55 (S): N 117.300 117.300 114.004 3.296 RESID 55 (S): HA 4.258 4.258 4.279 -0.021 RESID 55 (S): CA 61.216 61.216 61.474 -0.258 RESID 55 (S): CB 62.830 62.830 63.170 -0.340 RESID 55 (S): H 8.228 8.228 7.817 0.411 RESID 56 (C): N 122.602 122.602 119.686 2.916 RESID 56 (C): HA 4.186 4.186 4.457 -0.271 RESID 56 (C): CA 61.242 61.242 60.541 0.701 RESID 56 (C): CB 29.916 29.916 26.141 3.775 RESID 56 (C): H 7.999 7.999 7.796 0.203 RESID 57 (S): N 115.430 115.430 113.468 1.962 RESID 57 (S): HA 4.266 4.266 4.601 -0.335 RESID 57 (S): CA 59.992 59.992 58.576 1.416 RESID 57 (S): CB 63.492 63.492 62.354 1.138 RESID 57 (S): H 7.938 7.938 7.967 -0.029 RESID 58 (G): N 109.391 109.391 110.262 -0.871 RESID 58 (G): CA 45.426 45.426 45.203 0.223 RESID 58 (G): H 8.013 8.013 7.557 0.456 RESID 59 (D): N 120.345 120.345 121.474 -1.129 RESID 59 (D): HA 4.591 4.591 4.652 -0.061 RESID 59 (D): CA 54.292 54.292 54.578 -0.285 RESID 59 (D): CB 41.083 41.083 41.161 -0.078 RESID 59 (D): H 8.130 8.130 8.495 -0.365 RESID 60 (V): N 119.548 119.548 120.578 -1.030 RESID 60 (V): HA 4.158 4.158 4.270 -0.112 RESID 60 (V): CA 61.915 61.915 61.776 0.140 RESID 60 (V): CB 32.515 32.515 33.243 -0.728 RESID 60 (V): H 8.072 8.072 7.245 0.827 RESID 61 (T): N 121.407 121.407 122.393 -0.986 RESID 61 (T): HA 4.509 4.509 4.704 -0.195 RESID 61 (T): CA 59.848 59.848 59.755 0.093 RESID 61 (T): CB 69.602 69.602 68.630 0.972 RESID 61 (T): H 8.335 8.335 8.400 -0.065 RESID 62 (P): HA 4.362 4.362 4.496 -0.134 RESID 62 (P): CA 62.903 62.903 62.603 0.300 RESID 62 (P): CB 31.949 31.949 32.244 -0.295 RESID 63 (A): N 125.923 125.923 125.939 -0.016 RESID 63 (A): HA 4.538 4.538 4.668 -0.130 RESID 63 (A): CA 50.268 50.268 49.806 0.462 RESID 63 (A): CB 17.700 17.700 19.378 -1.678 RESID 63 (A): H 8.368 8.368 8.210 0.158 RESID 64 (P): HA 4.410 4.410 4.433 -0.023 RESID 64 (P): CA 62.897 62.897 62.373 0.523 RESID 64 (P): CB 31.924 31.924 30.131 1.794 RESID 65 (V): N 120.526 120.526 122.139 -1.613 RESID 65 (V): HA 4.073 4.073 4.172 -0.099 RESID 65 (V): CA 62.326 62.326 61.509 0.817 RESID 65 (V): CB 32.080 32.080 33.289 -1.209 RESID 65 (V): H 8.270 8.270 8.147 0.123 N HA C CA CB H RESID 3 (M): 0.238 0.087 ----- -1.237 0.839 0.303 RESID 4 (E): 5.654 0.094 ----- 0.571 0.369 0.275 RESID 5 (G): 1.507 ----- ----- 0.815 ----- 0.177 RESID 6 (Q): -0.331 -0.231 ----- 0.444 -1.076 -0.713 RESID 7 (Q): 2.164 -0.306 ----- 1.014 -0.911 0.830 RESID 8 (N): 1.226 -0.099 ----- -0.458 -1.198 -0.117 RESID 9 (L): 0.070 -0.264 ----- 0.523 -1.019 0.303 RESID 10 (A): 1.713 -0.178 ----- 0.610 -1.383 -0.029 RESID 11 (P): ----- 0.004 ----- -0.582 -0.187 ----- RESID 12 (G): 2.837 ----- ----- 0.497 ----- 0.051 RESID 13 (A): -1.470 -0.392 ----- 0.584 0.669 0.477 RESID 14 (R): -4.317 -0.453 ----- 0.373 0.654 -0.018 RESID 15 (C): 1.973 -0.503 ----- -0.438 4.725 -0.695 RESID 16 (G): 1.205 ----- ----- -0.339 ----- -0.102 RESID 17 (V): 2.299 0.167 ----- 0.459 0.659 0.828 RESID 18 (C): -1.324 0.187 ----- -1.312 1.107 -0.241 RESID 19 (G): 3.886 ----- ----- 1.056 ----- -0.580 RESID 20 (D): 2.181 0.271 ----- -0.709 2.235 0.924 RESID 21 (G): 3.469 ----- ----- 0.028 ----- 0.221 RESID 22 (T): 1.447 -0.268 ----- 0.748 -1.329 1.206 RESID 23 (D): 2.507 -0.024 ----- 0.397 -1.275 0.427 RESID 24 (V): -1.319 -1.016 ----- 1.970 -1.145 -0.456 RESID 25 (L): -1.474 -0.018 ----- -2.041 -0.187 -0.375 RESID 26 (R): -3.553 -0.128 ----- -0.855 0.262 -0.186 RESID 27 (C): 3.592 -0.583 ----- 2.069 2.258 0.672 RESID 28 (T): 1.304 -0.225 ----- 1.386 0.816 -0.082 RESID 29 (H): 5.677 0.176 ----- 0.248 -1.866 1.555 RESID 30 (C): 5.831 0.021 ----- 2.216 2.360 0.722 RESID 31 (A): -3.787 -0.200 ----- 2.748 -1.768 -0.639 RESID 32 (A): -0.839 -0.422 ----- 1.566 -1.284 0.880 RESID 33 (A): -0.273 -0.356 ----- -0.988 -1.631 -0.041 RESID 34 (F): -0.896 0.429 ----- -1.129 -1.381 0.807 RESID 35 (H): -4.937 0.032 ----- 1.291 1.162 -0.197 RESID 36 (W): 0.391 -0.151 ----- 0.278 -0.446 0.285 RESID 37 (R): -4.249 -0.013 ----- -1.675 -0.675 0.413 RESID 38 (C): 1.155 -0.236 ----- 1.767 3.338 -0.837 RESID 39 (H): 1.901 -0.109 ----- 1.721 3.779 -0.142 RESID 40 (F): -1.042 -0.003 ----- -2.434 -0.619 -0.258 RESID 41 (P): ----- -0.109 ----- 0.691 -0.484 ----- RESID 42 (A): 1.462 0.105 ----- -1.054 -0.052 0.156 RESID 43 (G): 2.562 ----- ----- 0.169 ----- 0.340 RESID 44 (T): -4.395 -0.156 ----- 0.212 0.080 0.074 RESID 45 (S): -0.551 -0.282 ----- 0.788 -0.742 -0.101 RESID 46 (R): -0.619 0.588 ----- -0.308 -0.386 -0.173 RESID 47 (P): ----- -0.118 ----- 0.630 -0.228 ----- RESID 48 (G): -0.977 ----- ----- -0.081 ----- -0.061 RESID 49 (T): 0.587 -0.038 ----- -0.006 -0.178 0.296 RESID 50 (G): -0.059 ----- ----- 1.065 ----- -0.009 RESID 51 (L): 1.305 0.066 ----- 1.025 0.937 0.125 RESID 52 (R): -0.237 0.914 ----- -0.692 1.357 0.308 RESID 53 (C): 0.425 -1.234 ----- -0.241 1.254 0.268 RESID 54 (R): 0.735 -0.118 ----- -0.426 -0.755 1.708 RESID 55 (S): 3.296 -0.021 ----- -0.258 -0.340 0.411 RESID 56 (C): 2.916 -0.271 ----- 0.701 3.775 0.203 RESID 57 (S): 1.962 -0.335 ----- 1.416 1.138 -0.029 RESID 58 (G): -0.871 ----- ----- 0.223 ----- 0.456 RESID 59 (D): -1.129 -0.061 ----- -0.285 -0.078 -0.365 RESID 60 (V): -1.030 -0.112 ----- 0.140 -0.728 0.827 RESID 61 (T): -0.986 -0.195 ----- 0.093 0.972 -0.065 RESID 62 (P): ----- -0.134 ----- 0.300 -0.295 ----- RESID 63 (A): -0.016 -0.130 ----- 0.462 -1.678 0.158 RESID 64 (P): ----- -0.023 ----- 0.523 1.794 ----- RESID 65 (V): -1.613 -0.099 ----- 0.817 -1.209 0.123 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 59 Average Difference: -0.474 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 72 Average Difference: 0.077 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 64 Average Difference: -0.286 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 55 Average Difference: -0.166 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 59 Average Difference: -0.176 +/- 0.515 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.972 -1.284 RESID 2 (A): HA 4.298 4.298 4.980 -0.682 RESID 2 (A): CA 52.710 52.710 53.667 -0.957 RESID 2 (A): CB 19.235 19.235 18.905 0.330 RESID 2 (A): H 8.653 8.653 8.784 -0.131 RESID 3 (M): N 119.289 119.289 115.812 3.477 RESID 3 (M): HA 4.426 4.426 4.645 -0.219 RESID 3 (M): CA 55.430 55.430 54.956 0.474 RESID 3 (M): CB 32.532 32.532 34.069 -1.537 RESID 3 (M): H 8.545 8.545 7.519 1.026 RESID 4 (E): N 122.149 122.149 119.483 2.666 RESID 4 (E): HA 4.244 4.244 4.164 0.080 RESID 4 (E): CA 57.031 57.031 55.812 1.219 RESID 4 (E): CB 30.006 30.006 29.355 0.651 RESID 4 (E): H 8.440 8.440 8.615 -0.175 RESID 5 (G): N 110.051 110.051 107.259 2.792 RESID 5 (G): CA 45.408 45.408 44.932 0.476 RESID 5 (G): H 8.500 8.500 7.946 0.554 RESID 6 (Q): N 119.509 119.509 118.216 1.293 RESID 6 (Q): HA 4.286 4.286 4.015 0.271 RESID 6 (Q): CA 56.000 56.000 56.154 -0.154 RESID 6 (Q): CB 29.208 29.208 27.749 1.459 RESID 6 (Q): H 8.242 8.242 8.563 -0.321 RESID 7 (Q): N 121.049 121.049 120.123 0.926 RESID 7 (Q): HA 4.261 4.261 4.357 -0.096 RESID 7 (Q): CA 56.104 56.104 55.377 0.727 RESID 7 (Q): CB 29.204 29.204 28.660 0.544 RESID 7 (Q): H 8.534 8.534 8.298 0.236 RESID 8 (N): N 119.289 119.289 126.133 -6.844 RESID 8 (N): HA 4.645 4.645 4.792 -0.147 RESID 8 (N): CA 53.107 53.107 53.674 -0.567 RESID 8 (N): CB 38.519 38.519 37.480 1.039 RESID 8 (N): H 8.486 8.486 8.771 -0.285 RESID 9 (L): N 122.204 122.204 121.187 1.017 RESID 9 (L): HA 4.291 4.291 4.620 -0.329 RESID 9 (L): CA 54.716 54.716 54.633 0.083 RESID 9 (L): CB 42.397 42.397 44.769 -2.372 RESID 9 (L): H 8.145 8.145 7.810 0.335 RESID 10 (A): N 126.188 126.188 128.732 -2.544 RESID 10 (A): HA 4.532 4.532 4.761 -0.229 RESID 10 (A): CA 50.337 50.337 50.109 0.228 RESID 10 (A): CB 17.793 17.793 19.244 -1.452 RESID 10 (A): H 8.324 8.324 8.513 -0.189 RESID 11 (P): HA 4.364 4.364 4.353 0.011 RESID 11 (P): CA 63.908 63.908 64.025 -0.117 RESID 11 (P): CB 31.869 31.869 30.931 0.938 RESID 12 (G): N 108.951 108.951 113.119 -4.168 RESID 12 (G): CA 45.221 45.221 44.762 0.459 RESID 12 (G): H 8.501 8.501 8.593 -0.092 RESID 13 (A): N 123.134 123.134 124.947 -1.813 RESID 13 (A): HA 4.234 4.234 4.402 -0.168 RESID 13 (A): CA 52.109 52.109 52.021 0.088 RESID 13 (A): CB 19.525 19.525 17.645 1.879 RESID 13 (A): H 7.957 7.957 7.759 0.198 RESID 14 (R): N 116.759 116.759 118.103 -1.344 RESID 14 (R): HA 4.119 4.119 4.492 -0.373 RESID 14 (R): CA 53.810 53.810 54.479 -0.669 RESID 14 (R): CB 32.453 32.453 31.874 0.579 RESID 14 (R): H 7.990 7.990 7.801 0.189 RESID 15 (C): N 123.688 123.688 122.772 0.916 RESID 15 (C): HA 4.017 4.017 4.469 -0.452 RESID 15 (C): CA 59.110 59.110 59.876 -0.766 RESID 15 (C): CB 31.057 31.057 26.608 4.449 RESID 15 (C): H 7.646 7.646 8.483 -0.837 RESID 16 (G): N 117.749 117.749 115.695 2.054 RESID 16 (G): CA 46.785 46.785 46.942 -0.157 RESID 16 (G): H 8.916 8.916 8.814 0.102 RESID 17 (V): N 122.602 122.602 119.433 3.169 RESID 17 (V): HA 4.014 4.014 3.894 0.120 RESID 17 (V): CA 65.031 65.031 64.754 0.277 RESID 17 (V): CB 32.840 32.840 31.686 1.154 RESID 17 (V): H 8.856 8.856 7.798 1.058 RESID 18 (C): N 115.430 115.430 117.618 -2.188 RESID 18 (C): HA 4.926 4.926 4.715 0.211 RESID 18 (C): CA 58.179 58.179 59.342 -1.163 RESID 18 (C): CB 31.611 31.611 28.611 3.000 RESID 18 (C): H 7.758 7.758 7.845 -0.087 RESID 19 (G): N 113.040 113.040 110.154 2.886 RESID 19 (G): CA 46.357 46.357 45.727 0.630 RESID 19 (G): H 8.029 8.029 8.442 -0.413 RESID 20 (D): N 123.399 123.399 118.180 5.219 RESID 20 (D): HA 5.007 5.007 4.818 0.189 RESID 20 (D): CA 53.514 53.514 52.927 0.587 RESID 20 (D): CB 44.542 44.542 44.258 0.284 RESID 20 (D): H 8.722 8.722 7.589 1.133 RESID 21 (G): N 111.371 111.371 109.831 1.540 RESID 21 (G): CA 45.107 45.107 44.365 0.742 RESID 21 (G): H 8.667 8.667 8.548 0.119 RESID 22 (T): N 118.220 118.220 118.231 -0.011 RESID 22 (T): HA 3.979 3.979 4.299 -0.320 RESID 22 (T): CA 64.367 64.367 63.768 0.599 RESID 22 (T): CB 67.783 67.783 69.426 -1.643 RESID 22 (T): H 8.784 8.784 8.393 0.391 RESID 23 (D): N 127.251 127.251 124.157 3.094 RESID 23 (D): HA 4.301 4.301 4.244 0.057 RESID 23 (D): CA 55.427 55.427 55.153 0.274 RESID 23 (D): CB 39.039 39.039 40.547 -1.508 RESID 23 (D): H 9.376 9.376 8.805 0.571 RESID 24 (V): N 111.371 111.371 117.946 -6.575 RESID 24 (V): HA 3.560 3.560 4.410 -0.850 RESID 24 (V): CA 61.716 61.716 60.720 0.996 RESID 24 (V): CB 32.292 32.292 33.813 -1.521 RESID 24 (V): H 7.402 7.402 8.083 -0.681 RESID 25 (L): N 123.908 123.908 127.456 -3.548 RESID 25 (L): HA 4.339 4.339 4.438 -0.099 RESID 25 (L): CA 52.522 52.522 54.131 -1.609 RESID 25 (L): CB 42.442 42.442 42.795 -0.353 RESID 25 (L): H 8.328 8.328 8.747 -0.419 RESID 26 (R): N 116.626 116.626 119.095 -2.469 RESID 26 (R): HA 5.101 5.101 5.306 -0.205 RESID 26 (R): CA 52.655 52.655 53.289 -0.635 RESID 26 (R): CB 31.668 31.668 32.094 -0.426 RESID 26 (R): H 7.877 7.877 8.020 -0.143 RESID 27 (C): N 126.328 126.328 122.099 4.229 RESID 27 (C): HA 4.315 4.315 4.786 -0.471 RESID 27 (C): CA 60.398 60.398 58.660 1.738 RESID 27 (C): CB 30.667 30.667 28.743 1.924 RESID 27 (C): H 9.182 9.182 8.597 0.585 RESID 28 (T): N 122.470 122.470 121.518 0.952 RESID 28 (T): HA 4.166 4.166 4.324 -0.158 RESID 28 (T): CA 64.686 64.686 64.562 0.124 RESID 28 (T): CB 69.846 69.846 69.096 0.750 RESID 28 (T): H 8.956 8.956 9.091 -0.135 RESID 29 (H): N 123.908 123.908 119.171 4.737 RESID 29 (H): HA 4.909 4.909 4.648 0.261 RESID 29 (H): CA 58.104 58.104 57.025 1.079 RESID 29 (H): CB 30.545 30.545 31.358 -0.813 RESID 29 (H): H 9.464 9.464 8.341 1.123 RESID 30 (C): N 119.946 119.946 115.232 4.714 RESID 30 (C): HA 4.811 4.811 4.758 0.053 RESID 30 (C): CA 59.090 59.090 56.592 2.498 RESID 30 (C): CB 32.898 32.898 30.730 2.168 RESID 30 (C): H 8.710 8.710 7.764 0.946 RESID 31 (A): N 120.477 120.477 124.807 -4.330 RESID 31 (A): HA 4.284 4.284 4.462 -0.178 RESID 31 (A): CA 54.490 54.490 52.124 2.366 RESID 31 (A): CB 17.418 17.418 19.056 -1.638 RESID 31 (A): H 7.626 7.626 8.319 -0.693 RESID 32 (A): N 125.524 125.524 124.731 0.793 RESID 32 (A): HA 4.246 4.246 4.547 -0.301 RESID 32 (A): CA 53.840 53.840 52.624 1.216 RESID 32 (A): CB 20.334 20.334 21.654 -1.320 RESID 32 (A): H 9.152 9.152 8.332 0.820 RESID 33 (A): N 123.257 123.257 124.411 -1.154 RESID 33 (A): HA 5.410 5.410 5.763 -0.353 RESID 33 (A): CA 49.806 49.806 50.767 -0.961 RESID 33 (A): CB 19.628 19.628 20.736 -1.108 RESID 33 (A): H 8.490 8.490 8.656 -0.166 RESID 34 (F): N 118.220 118.220 120.175 -1.955 RESID 34 (F): HA 5.074 5.074 4.751 0.323 RESID 34 (F): CA 55.762 55.762 56.491 -0.729 RESID 34 (F): CB 39.222 39.222 40.869 -1.647 RESID 34 (F): H 8.948 8.948 8.434 0.514 RESID 35 (H): N 116.759 116.759 120.723 -3.964 RESID 35 (H): HA 4.886 4.886 4.915 -0.029 RESID 35 (H): CA 56.138 56.138 54.529 1.609 RESID 35 (H): CB 32.023 32.023 31.620 0.403 RESID 35 (H): H 7.932 7.932 8.289 -0.357 RESID 36 (W): N 127.649 127.649 126.835 0.814 RESID 36 (W): HA 4.438 4.438 4.584 -0.146 RESID 36 (W): CA 62.373 62.373 62.131 0.242 RESID 36 (W): CB 29.324 29.324 29.809 -0.485 RESID 36 (W): H 9.421 9.421 9.155 0.266 RESID 37 (R): N 113.040 113.040 116.054 -3.014 RESID 37 (R): HA 4.404 4.404 4.458 -0.054 RESID 37 (R): CA 57.473 57.473 58.448 -0.975 RESID 37 (R): CB 29.167 29.167 29.804 -0.637 RESID 37 (R): H 9.075 9.075 8.678 0.397 RESID 38 (C): N 116.493 116.493 115.798 0.695 RESID 38 (C): HA 4.218 4.218 4.485 -0.267 RESID 38 (C): CA 62.459 62.459 60.398 2.061 RESID 38 (C): CB 29.676 29.676 26.858 2.818 RESID 38 (C): H 7.169 7.169 8.042 -0.873 RESID 39 (H): N 118.220 118.220 116.976 1.244 RESID 39 (H): HA 4.223 4.223 4.302 -0.079 RESID 39 (H): CA 58.476 58.476 57.242 1.234 RESID 39 (H): CB 35.340 35.340 31.085 4.255 RESID 39 (H): H 7.562 7.562 7.589 -0.027 RESID 40 (F): N 117.157 117.157 117.505 -0.348 RESID 40 (F): HA 4.783 4.783 4.822 -0.039 RESID 40 (F): CA 52.659 52.659 55.169 -2.510 RESID 40 (F): CB 38.807 38.807 38.731 0.076 RESID 40 (F): H 8.282 8.282 8.454 -0.172 RESID 41 (P): HA 4.487 4.487 4.552 -0.065 RESID 41 (P): CA 63.219 63.219 62.860 0.359 RESID 41 (P): CB 32.215 32.215 31.912 0.303 RESID 42 (A): N 123.001 123.001 121.746 1.255 RESID 42 (A): HA 4.358 4.358 4.413 -0.055 RESID 42 (A): CA 53.013 53.013 52.465 0.548 RESID 42 (A): CB 18.641 18.641 18.913 -0.272 RESID 42 (A): H 8.635 8.635 8.134 0.501 RESID 43 (G): N 108.291 108.291 107.706 0.585 RESID 43 (G): CA 45.466 45.466 44.705 0.762 RESID 43 (G): H 8.529 8.529 8.281 0.248 RESID 44 (T): N 113.961 113.961 116.843 -2.882 RESID 44 (T): HA 4.424 4.424 4.626 -0.202 RESID 44 (T): CA 62.074 62.074 62.070 0.004 RESID 44 (T): CB 70.259 70.259 70.015 0.244 RESID 44 (T): H 7.971 7.971 8.120 -0.149 RESID 45 (S): N 120.467 120.467 120.679 -0.212 RESID 45 (S): HA 4.280 4.280 4.544 -0.264 RESID 45 (S): CA 58.274 58.274 57.659 0.615 RESID 45 (S): CB 63.906 63.906 63.758 0.148 RESID 45 (S): H 8.644 8.644 8.650 -0.007 RESID 46 (R): N 124.196 124.196 126.705 -2.509 RESID 46 (R): HA 3.920 3.920 2.861 1.059 RESID 46 (R): CA 53.152 53.152 53.741 -0.589 RESID 46 (R): CB 29.902 29.902 29.561 0.341 RESID 46 (R): H 8.197 8.197 8.256 -0.059 RESID 47 (P): HA 4.298 4.298 4.376 -0.078 RESID 47 (P): CA 62.818 62.818 62.422 0.396 RESID 47 (P): CB 32.186 32.186 32.373 -0.187 RESID 48 (G): N 108.071 108.071 108.578 -0.507 RESID 48 (G): CA 45.679 45.679 45.499 0.180 RESID 48 (G): H 8.492 8.492 8.545 -0.053 RESID 49 (T): N 111.151 111.151 113.771 -2.620 RESID 49 (T): HA 4.377 4.377 4.386 -0.009 RESID 49 (T): CA 60.690 60.690 62.653 -1.963 RESID 49 (T): CB 70.332 70.332 69.520 0.812 RESID 49 (T): H 7.669 7.669 7.697 -0.028 RESID 50 (G): N 110.491 110.491 112.044 -1.553 RESID 50 (G): CA 46.181 46.181 44.297 1.884 RESID 50 (G): H 8.459 8.459 8.154 0.305 RESID 51 (L): N 121.407 121.407 123.252 -1.845 RESID 51 (L): HA 4.282 4.282 4.499 -0.217 RESID 51 (L): CA 56.368 56.368 55.098 1.270 RESID 51 (L): CB 42.819 42.819 42.576 0.243 RESID 51 (L): H 8.248 8.248 7.865 0.383 RESID 52 (R): N 124.997 124.997 126.098 -1.101 RESID 52 (R): HA 5.847 5.847 4.782 1.065 RESID 52 (R): CA 54.131 54.131 55.051 -0.920 RESID 52 (R): CB 34.985 34.985 33.095 1.890 RESID 52 (R): H 8.639 8.639 8.506 0.133 RESID 53 (C): N 120.743 120.743 120.585 0.158 RESID 53 (C): HA 3.493 3.493 4.568 -1.075 RESID 53 (C): CA 57.204 57.204 57.225 -0.021 RESID 53 (C): CB 30.779 30.779 29.313 1.466 RESID 53 (C): H 8.933 8.933 8.548 0.385 RESID 54 (R): N 121.407 121.407 120.237 1.170 RESID 54 (R): HA 3.810 3.810 3.961 -0.151 RESID 54 (R): CA 59.387 59.387 60.150 -0.763 RESID 54 (R): CB 28.883 28.883 30.189 -1.306 RESID 54 (R): H 10.380 10.380 8.682 1.698 RESID 55 (S): N 117.300 117.300 114.631 2.669 RESID 55 (S): HA 4.258 4.258 4.263 -0.005 RESID 55 (S): CA 61.216 61.216 61.253 -0.037 RESID 55 (S): CB 62.830 62.830 62.468 0.362 RESID 55 (S): H 8.228 8.228 8.047 0.181 RESID 56 (C): N 122.602 122.602 118.417 4.185 RESID 56 (C): HA 4.186 4.186 4.565 -0.379 RESID 56 (C): CA 61.242 61.242 60.375 0.867 RESID 56 (C): CB 29.916 29.916 26.321 3.595 RESID 56 (C): H 7.999 7.999 7.685 0.314 RESID 57 (S): N 115.430 115.430 115.160 0.270 RESID 57 (S): HA 4.266 4.266 4.494 -0.228 RESID 57 (S): CA 59.992 59.992 60.526 -0.534 RESID 57 (S): CB 63.492 63.492 63.028 0.464 RESID 57 (S): H 7.938 7.938 7.748 0.190 RESID 58 (G): N 109.391 109.391 109.658 -0.267 RESID 58 (G): CA 45.426 45.426 45.337 0.089 RESID 58 (G): H 8.013 8.013 7.798 0.215 RESID 59 (D): N 120.345 120.345 122.817 -2.472 RESID 59 (D): HA 4.591 4.591 4.732 -0.141 RESID 59 (D): CA 54.292 54.292 54.013 0.279 RESID 59 (D): CB 41.083 41.083 41.620 -0.537 RESID 59 (D): H 8.130 8.130 8.500 -0.370 RESID 60 (V): N 119.548 119.548 120.760 -1.212 RESID 60 (V): HA 4.158 4.158 4.285 -0.127 RESID 60 (V): CA 61.915 61.915 62.231 -0.316 RESID 60 (V): CB 32.515 32.515 34.688 -2.173 RESID 60 (V): H 8.072 8.072 8.338 -0.266 RESID 61 (T): N 121.407 121.407 123.691 -2.284 RESID 61 (T): HA 4.509 4.509 4.662 -0.153 RESID 61 (T): CA 59.848 59.848 61.220 -1.372 RESID 61 (T): CB 69.602 69.602 68.703 0.899 RESID 61 (T): H 8.335 8.335 8.220 0.115 RESID 62 (P): HA 4.362 4.362 4.623 -0.261 RESID 62 (P): CA 62.903 62.903 62.383 0.520 RESID 62 (P): CB 31.949 31.949 32.858 -0.908 RESID 63 (A): N 125.923 125.923 125.050 0.873 RESID 63 (A): HA 4.538 4.538 4.507 0.031 RESID 63 (A): CA 50.268 50.268 50.376 -0.107 RESID 63 (A): CB 17.700 17.700 18.855 -1.155 RESID 63 (A): H 8.368 8.368 8.287 0.081 RESID 64 (P): HA 4.410 4.410 4.416 -0.006 RESID 64 (P): CA 62.897 62.897 63.097 -0.200 RESID 64 (P): CB 31.924 31.924 31.730 0.195 RESID 65 (V): N 120.526 120.526 122.437 -1.911 RESID 65 (V): HA 4.073 4.073 4.392 -0.319 RESID 65 (V): CA 62.326 62.326 61.417 0.909 RESID 65 (V): CB 32.080 32.080 34.459 -2.379 RESID 65 (V): H 8.270 8.270 8.223 0.047 N HA C CA CB H RESID 3 (M): 3.477 -0.219 ----- 0.474 -1.537 1.026 RESID 4 (E): 2.666 0.080 ----- 1.219 0.651 -0.175 RESID 5 (G): 2.792 ----- ----- 0.476 ----- 0.554 RESID 6 (Q): 1.293 0.271 ----- -0.154 1.459 -0.321 RESID 7 (Q): 0.926 -0.096 ----- 0.727 0.544 0.236 RESID 8 (N): -6.844 -0.147 ----- -0.567 1.039 -0.285 RESID 9 (L): 1.017 -0.329 ----- 0.083 -2.372 0.335 RESID 10 (A): -2.544 -0.229 ----- 0.228 -1.452 -0.189 RESID 11 (P): ----- 0.011 ----- -0.117 0.938 ----- RESID 12 (G): -4.168 ----- ----- 0.459 ----- -0.092 RESID 13 (A): -1.813 -0.168 ----- 0.088 1.879 0.198 RESID 14 (R): -1.344 -0.373 ----- -0.669 0.579 0.189 RESID 15 (C): 0.916 -0.452 ----- -0.766 4.449 -0.837 RESID 16 (G): 2.054 ----- ----- -0.157 ----- 0.102 RESID 17 (V): 3.169 0.120 ----- 0.277 1.154 1.058 RESID 18 (C): -2.188 0.211 ----- -1.163 3.000 -0.087 RESID 19 (G): 2.886 ----- ----- 0.630 ----- -0.413 RESID 20 (D): 5.219 0.189 ----- 0.587 0.284 1.133 RESID 21 (G): 1.540 ----- ----- 0.742 ----- 0.119 RESID 22 (T): -0.011 -0.320 ----- 0.599 -1.643 0.391 RESID 23 (D): 3.094 0.057 ----- 0.274 -1.508 0.571 RESID 24 (V): -6.575 -0.850 ----- 0.996 -1.521 -0.681 RESID 25 (L): -3.548 -0.099 ----- -1.609 -0.353 -0.419 RESID 26 (R): -2.469 -0.205 ----- -0.635 -0.426 -0.143 RESID 27 (C): 4.229 -0.471 ----- 1.738 1.924 0.585 RESID 28 (T): 0.952 -0.158 ----- 0.124 0.750 -0.135 RESID 29 (H): 4.737 0.261 ----- 1.079 -0.813 1.123 RESID 30 (C): 4.714 0.053 ----- 2.498 2.168 0.946 RESID 31 (A): -4.330 -0.178 ----- 2.366 -1.638 -0.693 RESID 32 (A): 0.793 -0.301 ----- 1.216 -1.320 0.820 RESID 33 (A): -1.154 -0.353 ----- -0.961 -1.108 -0.166 RESID 34 (F): -1.955 0.323 ----- -0.729 -1.647 0.514 RESID 35 (H): -3.964 -0.029 ----- 1.609 0.403 -0.357 RESID 36 (W): 0.814 -0.146 ----- 0.242 -0.485 0.266 RESID 37 (R): -3.014 -0.054 ----- -0.975 -0.637 0.397 RESID 38 (C): 0.695 -0.267 ----- 2.061 2.818 -0.873 RESID 39 (H): 1.244 -0.079 ----- 1.234 4.255 -0.027 RESID 40 (F): -0.348 -0.039 ----- -2.510 0.076 -0.172 RESID 41 (P): ----- -0.065 ----- 0.359 0.303 ----- RESID 42 (A): 1.255 -0.055 ----- 0.548 -0.272 0.501 RESID 43 (G): 0.585 ----- ----- 0.762 ----- 0.248 RESID 44 (T): -2.882 -0.202 ----- 0.004 0.244 -0.149 RESID 45 (S): -0.212 -0.264 ----- 0.615 0.148 -0.007 RESID 46 (R): -2.509 1.059 ----- -0.589 0.341 -0.059 RESID 47 (P): ----- -0.078 ----- 0.396 -0.187 ----- RESID 48 (G): -0.507 ----- ----- 0.180 ----- -0.053 RESID 49 (T): -2.620 -0.009 ----- -1.963 0.812 -0.028 RESID 50 (G): -1.553 ----- ----- 1.884 ----- 0.305 RESID 51 (L): -1.845 -0.217 ----- 1.270 0.243 0.383 RESID 52 (R): -1.101 1.065 ----- -0.920 1.890 0.133 RESID 53 (C): 0.158 -1.075 ----- -0.021 1.466 0.385 RESID 54 (R): 1.170 -0.151 ----- -0.763 -1.306 1.698 RESID 55 (S): 2.669 -0.005 ----- -0.037 0.362 0.181 RESID 56 (C): 4.185 -0.379 ----- 0.867 3.595 0.314 RESID 57 (S): 0.270 -0.228 ----- -0.534 0.464 0.190 RESID 58 (G): -0.267 ----- ----- 0.089 ----- 0.215 RESID 59 (D): -2.472 -0.141 ----- 0.279 -0.537 -0.370 RESID 60 (V): -1.212 -0.127 ----- -0.316 -2.173 -0.266 RESID 61 (T): -2.284 -0.153 ----- -1.372 0.899 0.115 RESID 62 (P): ----- -0.261 ----- 0.520 -0.908 ----- RESID 63 (A): 0.873 0.031 ----- -0.107 -1.155 0.081 RESID 64 (P): ----- -0.006 ----- -0.200 0.195 ----- RESID 65 (V): -1.911 -0.319 ----- 0.909 -2.379 0.047 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 59 Average Difference: 0.145 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 72 Average Difference: 0.069 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 64 Average Difference: -0.186 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 55 Average Difference: -0.223 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 59 Average Difference: -0.140 +/- 0.498 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 123.061 0.627 RESID 2 (A): HA 4.298 4.298 4.036 0.262 RESID 2 (A): CA 52.710 52.710 52.921 -0.211 RESID 2 (A): CB 19.235 19.235 18.209 1.026 RESID 2 (A): H 8.653 8.653 8.036 0.617 RESID 3 (M): N 119.289 119.289 115.539 3.750 RESID 3 (M): HA 4.426 4.426 4.751 -0.325 RESID 3 (M): CA 55.430 55.430 54.801 0.629 RESID 3 (M): CB 32.532 32.532 34.174 -1.642 RESID 3 (M): H 8.545 8.545 7.741 0.804 RESID 4 (E): N 122.149 122.149 123.612 -1.463 RESID 4 (E): HA 4.244 4.244 4.390 -0.146 RESID 4 (E): CA 57.031 57.031 57.087 -0.056 RESID 4 (E): CB 30.006 30.006 30.139 -0.133 RESID 4 (E): H 8.440 8.440 8.815 -0.375 RESID 5 (G): N 110.051 110.051 109.421 0.630 RESID 5 (G): CA 45.408 45.408 44.846 0.562 RESID 5 (G): H 8.500 8.500 7.952 0.548 RESID 6 (Q): N 119.509 119.509 121.264 -1.755 RESID 6 (Q): HA 4.286 4.286 4.546 -0.260 RESID 6 (Q): CA 56.000 56.000 55.224 0.776 RESID 6 (Q): CB 29.208 29.208 27.946 1.262 RESID 6 (Q): H 8.242 8.242 8.542 -0.300 RESID 7 (Q): N 121.049 121.049 120.330 0.719 RESID 7 (Q): HA 4.261 4.261 4.555 -0.294 RESID 7 (Q): CA 56.104 56.104 54.888 1.216 RESID 7 (Q): CB 29.204 29.204 30.211 -1.007 RESID 7 (Q): H 8.534 8.534 8.206 0.328 RESID 8 (N): N 119.289 119.289 120.187 -0.898 RESID 8 (N): HA 4.645 4.645 4.682 -0.037 RESID 8 (N): CA 53.107 53.107 53.263 -0.156 RESID 8 (N): CB 38.519 38.519 38.611 -0.092 RESID 8 (N): H 8.486 8.486 8.413 0.073 RESID 9 (L): N 122.204 122.204 125.871 -3.667 RESID 9 (L): HA 4.291 4.291 4.450 -0.159 RESID 9 (L): CA 54.716 54.716 54.360 0.356 RESID 9 (L): CB 42.397 42.397 40.377 2.020 RESID 9 (L): H 8.145 8.145 8.634 -0.489 RESID 10 (A): N 126.188 126.188 127.794 -1.606 RESID 10 (A): HA 4.532 4.532 4.466 0.066 RESID 10 (A): CA 50.337 50.337 50.477 -0.140 RESID 10 (A): CB 17.793 17.793 18.902 -1.109 RESID 10 (A): H 8.324 8.324 7.931 0.393 RESID 11 (P): HA 4.364 4.364 4.309 0.055 RESID 11 (P): CA 63.908 63.908 64.314 -0.406 RESID 11 (P): CB 31.869 31.869 32.169 -0.300 RESID 12 (G): N 108.951 108.951 106.931 2.020 RESID 12 (G): CA 45.221 45.221 45.196 0.025 RESID 12 (G): H 8.501 8.501 8.328 0.173 RESID 13 (A): N 123.134 123.134 126.857 -3.723 RESID 13 (A): HA 4.234 4.234 4.352 -0.118 RESID 13 (A): CA 52.109 52.109 52.464 -0.355 RESID 13 (A): CB 19.525 19.525 18.899 0.625 RESID 13 (A): H 7.957 7.957 8.030 -0.073 RESID 14 (R): N 116.759 116.759 124.100 -7.341 RESID 14 (R): HA 4.119 4.119 4.437 -0.318 RESID 14 (R): CA 53.810 53.810 55.303 -1.493 RESID 14 (R): CB 32.453 32.453 33.853 -1.400 RESID 14 (R): H 7.990 7.990 8.282 -0.292 RESID 15 (C): N 123.688 123.688 124.655 -0.967 RESID 15 (C): HA 4.017 4.017 4.652 -0.635 RESID 15 (C): CA 59.110 59.110 58.930 0.180 RESID 15 (C): CB 31.057 31.057 26.318 4.739 RESID 15 (C): H 7.646 7.646 8.857 -1.211 RESID 16 (G): N 117.749 117.749 116.108 1.641 RESID 16 (G): CA 46.785 46.785 46.404 0.381 RESID 16 (G): H 8.916 8.916 8.918 -0.002 RESID 17 (V): N 122.602 122.602 119.873 2.729 RESID 17 (V): HA 4.014 4.014 3.939 0.075 RESID 17 (V): CA 65.031 65.031 64.348 0.683 RESID 17 (V): CB 32.840 32.840 32.030 0.810 RESID 17 (V): H 8.856 8.856 8.030 0.826 RESID 18 (C): N 115.430 115.430 113.029 2.401 RESID 18 (C): HA 4.926 4.926 4.836 0.090 RESID 18 (C): CA 58.179 58.179 58.815 -0.636 RESID 18 (C): CB 31.611 31.611 30.293 1.318 RESID 18 (C): H 7.758 7.758 7.686 0.072 RESID 19 (G): N 113.040 113.040 111.612 1.428 RESID 19 (G): CA 46.357 46.357 44.920 1.437 RESID 19 (G): H 8.029 8.029 8.608 -0.579 RESID 20 (D): N 123.399 123.399 120.375 3.024 RESID 20 (D): HA 5.007 5.007 4.900 0.107 RESID 20 (D): CA 53.514 53.514 52.785 0.729 RESID 20 (D): CB 44.542 44.542 43.324 1.218 RESID 20 (D): H 8.722 8.722 7.679 1.043 RESID 21 (G): N 111.371 111.371 110.052 1.319 RESID 21 (G): CA 45.107 45.107 44.541 0.566 RESID 21 (G): H 8.667 8.667 8.499 0.168 RESID 22 (T): N 118.220 118.220 118.109 0.111 RESID 22 (T): HA 3.979 3.979 4.314 -0.335 RESID 22 (T): CA 64.367 64.367 63.837 0.530 RESID 22 (T): CB 67.783 67.783 69.447 -1.664 RESID 22 (T): H 8.784 8.784 8.396 0.388 RESID 23 (D): N 127.251 127.251 122.124 5.127 RESID 23 (D): HA 4.301 4.301 4.369 -0.068 RESID 23 (D): CA 55.427 55.427 55.496 -0.070 RESID 23 (D): CB 39.039 39.039 40.114 -1.075 RESID 23 (D): H 9.376 9.376 8.717 0.659 RESID 24 (V): N 111.371 111.371 117.676 -6.305 RESID 24 (V): HA 3.560 3.560 4.392 -0.832 RESID 24 (V): CA 61.716 61.716 60.678 1.038 RESID 24 (V): CB 32.292 32.292 33.318 -1.026 RESID 24 (V): H 7.402 7.402 8.145 -0.743 RESID 25 (L): N 123.908 123.908 128.004 -4.096 RESID 25 (L): HA 4.339 4.339 4.371 -0.032 RESID 25 (L): CA 52.522 52.522 54.251 -1.729 RESID 25 (L): CB 42.442 42.442 42.442 -0.000 RESID 25 (L): H 8.328 8.328 8.645 -0.317 RESID 26 (R): N 116.626 116.626 120.253 -3.627 RESID 26 (R): HA 5.101 5.101 5.303 -0.202 RESID 26 (R): CA 52.655 52.655 53.505 -0.850 RESID 26 (R): CB 31.668 31.668 31.527 0.141 RESID 26 (R): H 7.877 7.877 8.075 -0.198 RESID 27 (C): N 126.328 126.328 123.417 2.911 RESID 27 (C): HA 4.315 4.315 5.013 -0.698 RESID 27 (C): CA 60.398 60.398 59.150 1.248 RESID 27 (C): CB 30.667 30.667 28.437 2.230 RESID 27 (C): H 9.182 9.182 8.536 0.646 RESID 28 (T): N 122.470 122.470 121.729 0.741 RESID 28 (T): HA 4.166 4.166 4.458 -0.292 RESID 28 (T): CA 64.686 64.686 64.009 0.677 RESID 28 (T): CB 69.846 69.846 69.150 0.696 RESID 28 (T): H 8.956 8.956 9.140 -0.184 RESID 29 (H): N 123.908 123.908 119.334 4.574 RESID 29 (H): HA 4.909 4.909 4.722 0.187 RESID 29 (H): CA 58.104 58.104 56.488 1.616 RESID 29 (H): CB 30.545 30.545 31.016 -0.471 RESID 29 (H): H 9.464 9.464 8.701 0.763 RESID 30 (C): N 119.946 119.946 115.209 4.737 RESID 30 (C): HA 4.811 4.811 4.778 0.033 RESID 30 (C): CA 59.090 59.090 56.822 2.268 RESID 30 (C): CB 32.898 32.898 30.477 2.421 RESID 30 (C): H 8.710 8.710 7.491 1.219 RESID 31 (A): N 120.477 120.477 124.578 -4.101 RESID 31 (A): HA 4.284 4.284 4.444 -0.160 RESID 31 (A): CA 54.490 54.490 51.721 2.768 RESID 31 (A): CB 17.418 17.418 19.202 -1.784 RESID 31 (A): H 7.626 7.626 8.344 -0.718 RESID 32 (A): N 125.524 125.524 125.917 -0.393 RESID 32 (A): HA 4.246 4.246 4.606 -0.360 RESID 32 (A): CA 53.840 53.840 52.231 1.609 RESID 32 (A): CB 20.334 20.334 21.650 -1.316 RESID 32 (A): H 9.152 9.152 8.210 0.942 RESID 33 (A): N 123.257 123.257 125.329 -2.072 RESID 33 (A): HA 5.410 5.410 5.591 -0.181 RESID 33 (A): CA 49.806 49.806 50.363 -0.557 RESID 33 (A): CB 19.628 19.628 20.157 -0.529 RESID 33 (A): H 8.490 8.490 8.447 0.043 RESID 34 (F): N 118.220 118.220 119.915 -1.695 RESID 34 (F): HA 5.074 5.074 4.824 0.250 RESID 34 (F): CA 55.762 55.762 56.096 -0.334 RESID 34 (F): CB 39.222 39.222 41.035 -1.813 RESID 34 (F): H 8.948 8.948 8.723 0.225 RESID 35 (H): N 116.759 116.759 120.653 -3.894 RESID 35 (H): HA 4.886 4.886 4.883 0.003 RESID 35 (H): CA 56.138 56.138 54.392 1.746 RESID 35 (H): CB 32.023 32.023 32.193 -0.170 RESID 35 (H): H 7.932 7.932 8.084 -0.152 RESID 36 (W): N 127.649 127.649 127.486 0.163 RESID 36 (W): HA 4.438 4.438 4.570 -0.132 RESID 36 (W): CA 62.373 62.373 62.487 -0.114 RESID 36 (W): CB 29.324 29.324 29.964 -0.640 RESID 36 (W): H 9.421 9.421 9.097 0.324 RESID 37 (R): N 113.040 113.040 116.853 -3.813 RESID 37 (R): HA 4.404 4.404 4.391 0.013 RESID 37 (R): CA 57.473 57.473 58.864 -1.391 RESID 37 (R): CB 29.167 29.167 29.685 -0.518 RESID 37 (R): H 9.075 9.075 8.482 0.593 RESID 38 (C): N 116.493 116.493 114.969 1.524 RESID 38 (C): HA 4.218 4.218 4.435 -0.217 RESID 38 (C): CA 62.459 62.459 60.669 1.790 RESID 38 (C): CB 29.676 29.676 25.983 3.693 RESID 38 (C): H 7.169 7.169 8.405 -1.236 RESID 39 (H): N 118.220 118.220 116.030 2.190 RESID 39 (H): HA 4.223 4.223 4.315 -0.092 RESID 39 (H): CA 58.476 58.476 56.952 1.524 RESID 39 (H): CB 35.340 35.340 31.047 4.293 RESID 39 (H): H 7.562 7.562 7.570 -0.008 RESID 40 (F): N 117.157 117.157 118.008 -0.851 RESID 40 (F): HA 4.783 4.783 4.777 0.006 RESID 40 (F): CA 52.659 52.659 55.087 -2.428 RESID 40 (F): CB 38.807 38.807 38.913 -0.106 RESID 40 (F): H 8.282 8.282 8.241 0.041 RESID 41 (P): HA 4.487 4.487 4.470 0.017 RESID 41 (P): CA 63.219 63.219 62.978 0.241 RESID 41 (P): CB 32.215 32.215 32.210 0.005 RESID 42 (A): N 123.001 123.001 124.167 -1.166 RESID 42 (A): HA 4.358 4.358 4.207 0.151 RESID 42 (A): CA 53.013 53.013 54.110 -1.097 RESID 42 (A): CB 18.641 18.641 18.613 0.028 RESID 42 (A): H 8.635 8.635 8.585 0.050 RESID 43 (G): N 108.291 108.291 104.377 3.914 RESID 43 (G): CA 45.466 45.466 44.797 0.669 RESID 43 (G): H 8.529 8.529 8.098 0.431 RESID 44 (T): N 113.961 113.961 118.826 -4.865 RESID 44 (T): HA 4.424 4.424 4.568 -0.144 RESID 44 (T): CA 62.074 62.074 62.381 -0.307 RESID 44 (T): CB 70.259 70.259 69.900 0.360 RESID 44 (T): H 7.971 7.971 7.902 0.069 RESID 45 (S): N 120.467 120.467 120.703 -0.236 RESID 45 (S): HA 4.280 4.280 4.602 -0.322 RESID 45 (S): CA 58.274 58.274 57.802 0.472 RESID 45 (S): CB 63.906 63.906 63.961 -0.055 RESID 45 (S): H 8.644 8.644 8.563 0.081 RESID 46 (R): N 124.196 124.196 126.896 -2.700 RESID 46 (R): HA 3.920 3.920 3.506 0.414 RESID 46 (R): CA 53.152 53.152 53.550 -0.398 RESID 46 (R): CB 29.902 29.902 29.863 0.039 RESID 46 (R): H 8.197 8.197 8.200 -0.003 RESID 47 (P): HA 4.298 4.298 4.502 -0.204 RESID 47 (P): CA 62.818 62.818 62.319 0.499 RESID 47 (P): CB 32.186 32.186 32.441 -0.256 RESID 48 (G): N 108.071 108.071 108.737 -0.666 RESID 48 (G): CA 45.679 45.679 45.403 0.276 RESID 48 (G): H 8.492 8.492 8.541 -0.049 RESID 49 (T): N 111.151 111.151 115.601 -4.450 RESID 49 (T): HA 4.377 4.377 4.355 0.022 RESID 49 (T): CA 60.690 60.690 60.893 -0.203 RESID 49 (T): CB 70.332 70.332 66.886 3.446 RESID 49 (T): H 7.669 7.669 7.793 -0.124 RESID 50 (G): N 110.491 110.491 109.077 1.414 RESID 50 (G): CA 46.181 46.181 44.602 1.579 RESID 50 (G): H 8.459 8.459 7.465 0.994 RESID 51 (L): N 121.407 121.407 123.714 -2.307 RESID 51 (L): HA 4.282 4.282 4.613 -0.331 RESID 51 (L): CA 56.368 56.368 54.492 1.876 RESID 51 (L): CB 42.819 42.819 42.584 0.235 RESID 51 (L): H 8.248 8.248 8.568 -0.320 RESID 52 (R): N 124.997 124.997 123.885 1.112 RESID 52 (R): HA 5.847 5.847 4.694 1.153 RESID 52 (R): CA 54.131 54.131 54.894 -0.763 RESID 52 (R): CB 34.985 34.985 32.107 2.878 RESID 52 (R): H 8.639 8.639 8.649 -0.010 RESID 53 (C): N 120.743 120.743 122.702 -1.959 RESID 53 (C): HA 3.493 3.493 3.420 0.073 RESID 53 (C): CA 57.204 57.204 56.696 0.508 RESID 53 (C): CB 30.779 30.779 28.770 2.009 RESID 53 (C): H 8.933 8.933 8.426 0.507 RESID 54 (R): N 121.407 121.407 120.303 1.104 RESID 54 (R): HA 3.810 3.810 3.955 -0.145 RESID 54 (R): CA 59.387 59.387 59.411 -0.024 RESID 54 (R): CB 28.883 28.883 30.089 -1.206 RESID 54 (R): H 10.380 10.380 8.661 1.719 RESID 55 (S): N 117.300 117.300 113.015 4.285 RESID 55 (S): HA 4.258 4.258 4.350 -0.092 RESID 55 (S): CA 61.216 61.216 60.988 0.228 RESID 55 (S): CB 62.830 62.830 63.437 -0.607 RESID 55 (S): H 8.228 8.228 8.016 0.212 RESID 56 (C): N 122.602 122.602 119.947 2.655 RESID 56 (C): HA 4.186 4.186 4.285 -0.099 RESID 56 (C): CA 61.242 61.242 61.162 0.080 RESID 56 (C): CB 29.916 29.916 26.115 3.801 RESID 56 (C): H 7.999 7.999 7.759 0.240 RESID 57 (S): N 115.430 115.430 113.936 1.494 RESID 57 (S): HA 4.266 4.266 4.542 -0.276 RESID 57 (S): CA 59.992 59.992 59.583 0.409 RESID 57 (S): CB 63.492 63.492 62.480 1.012 RESID 57 (S): H 7.938 7.938 8.060 -0.122 RESID 58 (G): N 109.391 109.391 110.946 -1.555 RESID 58 (G): CA 45.426 45.426 45.618 -0.192 RESID 58 (G): H 8.013 8.013 7.747 0.266 RESID 59 (D): N 120.345 120.345 120.507 -0.162 RESID 59 (D): HA 4.591 4.591 4.894 -0.303 RESID 59 (D): CA 54.292 54.292 53.787 0.505 RESID 59 (D): CB 41.083 41.083 40.659 0.424 RESID 59 (D): H 8.130 8.130 8.282 -0.152 RESID 60 (V): N 119.548 119.548 116.608 2.940 RESID 60 (V): HA 4.158 4.158 4.360 -0.202 RESID 60 (V): CA 61.915 61.915 61.629 0.286 RESID 60 (V): CB 32.515 32.515 32.662 -0.147 RESID 60 (V): H 8.072 8.072 7.349 0.723 RESID 61 (T): N 121.407 121.407 115.290 6.117 RESID 61 (T): HA 4.509 4.509 4.769 -0.260 RESID 61 (T): CA 59.848 59.848 58.800 1.048 RESID 61 (T): CB 69.602 69.602 68.864 0.738 RESID 61 (T): H 8.335 8.335 8.141 0.194 RESID 62 (P): HA 4.362 4.362 4.467 -0.105 RESID 62 (P): CA 62.903 62.903 62.857 0.046 RESID 62 (P): CB 31.949 31.949 32.334 -0.385 RESID 63 (A): N 125.923 125.923 127.347 -1.424 RESID 63 (A): HA 4.538 4.538 4.480 0.058 RESID 63 (A): CA 50.268 50.268 50.440 -0.172 RESID 63 (A): CB 17.700 17.700 18.837 -1.137 RESID 63 (A): H 8.368 8.368 8.221 0.147 RESID 64 (P): HA 4.410 4.410 4.426 -0.016 RESID 64 (P): CA 62.897 62.897 62.550 0.347 RESID 64 (P): CB 31.924 31.924 32.296 -0.372 RESID 65 (V): N 120.526 120.526 125.823 -5.297 RESID 65 (V): HA 4.073 4.073 4.104 -0.031 RESID 65 (V): CA 62.326 62.326 62.423 -0.097 RESID 65 (V): CB 32.080 32.080 30.813 1.267 RESID 65 (V): H 8.270 8.270 8.365 -0.095 N HA C CA CB H RESID 3 (M): 3.750 -0.325 ----- 0.629 -1.642 0.804 RESID 4 (E): -1.463 -0.146 ----- -0.056 -0.133 -0.375 RESID 5 (G): 0.630 ----- ----- 0.562 ----- 0.548 RESID 6 (Q): -1.755 -0.260 ----- 0.776 1.262 -0.300 RESID 7 (Q): 0.719 -0.294 ----- 1.216 -1.007 0.328 RESID 8 (N): -0.898 -0.037 ----- -0.156 -0.092 0.073 RESID 9 (L): -3.667 -0.159 ----- 0.356 2.020 -0.489 RESID 10 (A): -1.606 0.066 ----- -0.140 -1.109 0.393 RESID 11 (P): ----- 0.055 ----- -0.406 -0.300 ----- RESID 12 (G): 2.020 ----- ----- 0.025 ----- 0.173 RESID 13 (A): -3.723 -0.118 ----- -0.355 0.625 -0.073 RESID 14 (R): -7.341 -0.318 ----- -1.493 -1.400 -0.292 RESID 15 (C): -0.967 -0.635 ----- 0.180 4.739 -1.211 RESID 16 (G): 1.641 ----- ----- 0.381 ----- -0.002 RESID 17 (V): 2.729 0.075 ----- 0.683 0.810 0.826 RESID 18 (C): 2.401 0.090 ----- -0.636 1.318 0.072 RESID 19 (G): 1.428 ----- ----- 1.437 ----- -0.579 RESID 20 (D): 3.024 0.107 ----- 0.729 1.218 1.043 RESID 21 (G): 1.319 ----- ----- 0.566 ----- 0.168 RESID 22 (T): 0.111 -0.335 ----- 0.530 -1.664 0.388 RESID 23 (D): 5.127 -0.068 ----- -0.070 -1.075 0.659 RESID 24 (V): -6.305 -0.832 ----- 1.038 -1.026 -0.743 RESID 25 (L): -4.096 -0.032 ----- -1.729 -0.000 -0.317 RESID 26 (R): -3.627 -0.202 ----- -0.850 0.141 -0.198 RESID 27 (C): 2.911 -0.698 ----- 1.248 2.230 0.646 RESID 28 (T): 0.741 -0.292 ----- 0.677 0.696 -0.184 RESID 29 (H): 4.574 0.187 ----- 1.616 -0.471 0.763 RESID 30 (C): 4.737 0.033 ----- 2.268 2.421 1.219 RESID 31 (A): -4.101 -0.160 ----- 2.768 -1.784 -0.718 RESID 32 (A): -0.393 -0.360 ----- 1.609 -1.316 0.942 RESID 33 (A): -2.072 -0.181 ----- -0.557 -0.529 0.043 RESID 34 (F): -1.695 0.250 ----- -0.334 -1.813 0.225 RESID 35 (H): -3.894 0.003 ----- 1.746 -0.170 -0.152 RESID 36 (W): 0.163 -0.132 ----- -0.114 -0.640 0.324 RESID 37 (R): -3.813 0.013 ----- -1.391 -0.518 0.593 RESID 38 (C): 1.524 -0.217 ----- 1.790 3.693 -1.236 RESID 39 (H): 2.190 -0.092 ----- 1.524 4.293 -0.008 RESID 40 (F): -0.851 0.006 ----- -2.428 -0.106 0.041 RESID 41 (P): ----- 0.017 ----- 0.241 0.005 ----- RESID 42 (A): -1.166 0.151 ----- -1.097 0.028 0.050 RESID 43 (G): 3.914 ----- ----- 0.669 ----- 0.431 RESID 44 (T): -4.865 -0.144 ----- -0.307 0.360 0.069 RESID 45 (S): -0.236 -0.322 ----- 0.472 -0.055 0.081 RESID 46 (R): -2.700 0.414 ----- -0.398 0.039 -0.003 RESID 47 (P): ----- -0.204 ----- 0.499 -0.256 ----- RESID 48 (G): -0.666 ----- ----- 0.276 ----- -0.049 RESID 49 (T): -4.450 0.022 ----- -0.203 3.446 -0.124 RESID 50 (G): 1.414 ----- ----- 1.579 ----- 0.994 RESID 51 (L): -2.307 -0.331 ----- 1.876 0.235 -0.320 RESID 52 (R): 1.112 1.153 ----- -0.763 2.878 -0.010 RESID 53 (C): -1.959 0.073 ----- 0.508 2.009 0.507 RESID 54 (R): 1.104 -0.145 ----- -0.024 -1.206 1.719 RESID 55 (S): 4.285 -0.092 ----- 0.228 -0.607 0.212 RESID 56 (C): 2.655 -0.099 ----- 0.080 3.801 0.240 RESID 57 (S): 1.494 -0.276 ----- 0.409 1.012 -0.122 RESID 58 (G): -1.555 ----- ----- -0.192 ----- 0.266 RESID 59 (D): -0.162 -0.303 ----- 0.505 0.424 -0.152 RESID 60 (V): 2.940 -0.202 ----- 0.286 -0.147 0.723 RESID 61 (T): 6.117 -0.260 ----- 1.048 0.738 0.194 RESID 62 (P): ----- -0.105 ----- 0.046 -0.385 ----- RESID 63 (A): -1.424 0.058 ----- -0.172 -1.137 0.147 RESID 64 (P): ----- -0.016 ----- 0.347 -0.372 ----- RESID 65 (V): -5.297 -0.031 ----- -0.097 1.267 -0.095 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 59 Average Difference: 0.198 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 72 Average Difference: 0.061 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 64 Average Difference: -0.301 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 55 Average Difference: -0.396 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 59 Average Difference: -0.149 +/- 0.543 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 127.043 -3.355 RESID 2 (A): HA 4.298 4.298 4.860 -0.562 RESID 2 (A): CA 52.710 52.710 51.813 0.896 RESID 2 (A): CB 19.235 19.235 20.586 -1.351 RESID 2 (A): H 8.653 8.653 8.423 0.230 RESID 3 (M): N 119.289 119.289 121.948 -2.659 RESID 3 (M): HA 4.426 4.426 4.579 -0.153 RESID 3 (M): CA 55.430 55.430 54.901 0.529 RESID 3 (M): CB 32.532 32.532 31.258 1.274 RESID 3 (M): H 8.545 8.545 8.889 -0.344 RESID 4 (E): N 122.149 122.149 120.194 1.955 RESID 4 (E): HA 4.244 4.244 4.361 -0.117 RESID 4 (E): CA 57.031 57.031 57.206 -0.175 RESID 4 (E): CB 30.006 30.006 30.262 -0.256 RESID 4 (E): H 8.440 8.440 8.149 0.291 RESID 5 (G): N 110.051 110.051 106.702 3.349 RESID 5 (G): CA 45.408 45.408 45.288 0.120 RESID 5 (G): H 8.500 8.500 7.988 0.512 RESID 6 (Q): N 119.509 119.509 119.616 -0.107 RESID 6 (Q): HA 4.286 4.286 4.536 -0.250 RESID 6 (Q): CA 56.000 56.000 56.344 -0.345 RESID 6 (Q): CB 29.208 29.208 30.364 -1.156 RESID 6 (Q): H 8.242 8.242 8.207 0.035 RESID 7 (Q): N 121.049 121.049 120.402 0.647 RESID 7 (Q): HA 4.261 4.261 4.383 -0.122 RESID 7 (Q): CA 56.104 56.104 54.875 1.229 RESID 7 (Q): CB 29.204 29.204 29.040 0.164 RESID 7 (Q): H 8.534 8.534 7.668 0.866 RESID 8 (N): N 119.289 119.289 119.538 -0.249 RESID 8 (N): HA 4.645 4.645 4.755 -0.110 RESID 8 (N): CA 53.107 53.107 52.973 0.134 RESID 8 (N): CB 38.519 38.519 37.118 1.401 RESID 8 (N): H 8.486 8.486 8.287 0.199 RESID 9 (L): N 122.204 122.204 121.773 0.431 RESID 9 (L): HA 4.291 4.291 4.428 -0.137 RESID 9 (L): CA 54.716 54.716 54.669 0.047 RESID 9 (L): CB 42.397 42.397 42.395 0.002 RESID 9 (L): H 8.145 8.145 7.549 0.596 RESID 10 (A): N 126.188 126.188 127.786 -1.598 RESID 10 (A): HA 4.532 4.532 4.598 -0.065 RESID 10 (A): CA 50.337 50.337 50.116 0.221 RESID 10 (A): CB 17.793 17.793 18.939 -1.146 RESID 10 (A): H 8.324 8.324 8.261 0.063 RESID 11 (P): HA 4.364 4.364 4.407 -0.043 RESID 11 (P): CA 63.908 63.908 63.567 0.341 RESID 11 (P): CB 31.869 31.869 31.587 0.282 RESID 12 (G): N 108.951 108.951 112.823 -3.872 RESID 12 (G): CA 45.221 45.221 44.204 1.017 RESID 12 (G): H 8.501 8.501 8.097 0.404 RESID 13 (A): N 123.134 123.134 124.954 -1.820 RESID 13 (A): HA 4.234 4.234 4.301 -0.067 RESID 13 (A): CA 52.109 52.109 52.350 -0.241 RESID 13 (A): CB 19.525 19.525 17.866 1.659 RESID 13 (A): H 7.957 7.957 8.316 -0.359 RESID 14 (R): N 116.759 116.759 121.793 -5.034 RESID 14 (R): HA 4.119 4.119 4.587 -0.468 RESID 14 (R): CA 53.810 53.810 54.809 -0.999 RESID 14 (R): CB 32.453 32.453 34.290 -1.837 RESID 14 (R): H 7.990 7.990 7.872 0.118 RESID 15 (C): N 123.688 123.688 125.689 -2.001 RESID 15 (C): HA 4.017 4.017 4.984 -0.967 RESID 15 (C): CA 59.110 59.110 58.210 0.900 RESID 15 (C): CB 31.057 31.057 26.841 4.216 RESID 15 (C): H 7.646 7.646 8.344 -0.698 RESID 16 (G): N 117.749 117.749 115.660 2.089 RESID 16 (G): CA 46.785 46.785 45.841 0.944 RESID 16 (G): H 8.916 8.916 8.529 0.387 RESID 17 (V): N 122.602 122.602 118.657 3.945 RESID 17 (V): HA 4.014 4.014 4.101 -0.087 RESID 17 (V): CA 65.031 65.031 64.132 0.899 RESID 17 (V): CB 32.840 32.840 31.774 1.066 RESID 17 (V): H 8.856 8.856 7.598 1.258 RESID 18 (C): N 115.430 115.430 113.896 1.534 RESID 18 (C): HA 4.926 4.926 4.871 0.055 RESID 18 (C): CA 58.179 58.179 58.996 -0.817 RESID 18 (C): CB 31.611 31.611 30.410 1.201 RESID 18 (C): H 7.758 7.758 7.723 0.035 RESID 19 (G): N 113.040 113.040 110.177 2.863 RESID 19 (G): CA 46.357 46.357 44.930 1.427 RESID 19 (G): H 8.029 8.029 8.296 -0.267 RESID 20 (D): N 123.399 123.399 121.791 1.608 RESID 20 (D): HA 5.007 5.007 4.894 0.113 RESID 20 (D): CA 53.514 53.514 54.075 -0.561 RESID 20 (D): CB 44.542 44.542 43.492 1.050 RESID 20 (D): H 8.722 8.722 7.774 0.948 RESID 21 (G): N 111.371 111.371 107.579 3.792 RESID 21 (G): CA 45.107 45.107 44.695 0.412 RESID 21 (G): H 8.667 8.667 8.540 0.127 RESID 22 (T): N 118.220 118.220 117.366 0.854 RESID 22 (T): HA 3.979 3.979 4.233 -0.254 RESID 22 (T): CA 64.367 64.367 62.889 1.478 RESID 22 (T): CB 67.783 67.783 69.116 -1.333 RESID 22 (T): H 8.784 8.784 7.676 1.108 RESID 23 (D): N 127.251 127.251 124.908 2.343 RESID 23 (D): HA 4.301 4.301 4.295 0.006 RESID 23 (D): CA 55.427 55.427 54.906 0.521 RESID 23 (D): CB 39.039 39.039 40.359 -1.320 RESID 23 (D): H 9.376 9.376 8.926 0.450 RESID 24 (V): N 111.371 111.371 114.187 -2.816 RESID 24 (V): HA 3.560 3.560 4.317 -0.757 RESID 24 (V): CA 61.716 61.716 60.917 0.799 RESID 24 (V): CB 32.292 32.292 32.608 -0.316 RESID 24 (V): H 7.402 7.402 7.798 -0.396 RESID 25 (L): N 123.908 123.908 127.191 -3.283 RESID 25 (L): HA 4.339 4.339 4.256 0.083 RESID 25 (L): CA 52.522 52.522 54.368 -1.846 RESID 25 (L): CB 42.442 42.442 42.597 -0.155 RESID 25 (L): H 8.328 8.328 8.604 -0.276 RESID 26 (R): N 116.626 116.626 120.149 -3.523 RESID 26 (R): HA 5.101 5.101 5.071 0.030 RESID 26 (R): CA 52.655 52.655 53.463 -0.808 RESID 26 (R): CB 31.668 31.668 32.004 -0.336 RESID 26 (R): H 7.877 7.877 7.914 -0.037 RESID 27 (C): N 126.328 126.328 124.047 2.281 RESID 27 (C): HA 4.315 4.315 5.160 -0.845 RESID 27 (C): CA 60.398 60.398 59.676 0.722 RESID 27 (C): CB 30.667 30.667 27.471 3.196 RESID 27 (C): H 9.182 9.182 8.491 0.691 RESID 28 (T): N 122.470 122.470 123.267 -0.797 RESID 28 (T): HA 4.166 4.166 4.318 -0.152 RESID 28 (T): CA 64.686 64.686 63.635 1.051 RESID 28 (T): CB 69.846 69.846 68.733 1.113 RESID 28 (T): H 8.956 8.956 8.967 -0.011 RESID 29 (H): N 123.908 123.908 118.360 5.548 RESID 29 (H): HA 4.909 4.909 4.657 0.252 RESID 29 (H): CA 58.104 58.104 56.776 1.328 RESID 29 (H): CB 30.545 30.545 31.549 -1.004 RESID 29 (H): H 9.464 9.464 8.143 1.321 RESID 30 (C): N 119.946 119.946 115.446 4.500 RESID 30 (C): HA 4.811 4.811 4.781 0.030 RESID 30 (C): CA 59.090 59.090 56.617 2.473 RESID 30 (C): CB 32.898 32.898 30.709 2.189 RESID 30 (C): H 8.710 8.710 7.804 0.906 RESID 31 (A): N 120.477 120.477 124.861 -4.384 RESID 31 (A): HA 4.284 4.284 4.486 -0.202 RESID 31 (A): CA 54.490 54.490 52.019 2.471 RESID 31 (A): CB 17.418 17.418 18.781 -1.363 RESID 31 (A): H 7.626 7.626 8.369 -0.743 RESID 32 (A): N 125.524 125.524 125.285 0.239 RESID 32 (A): HA 4.246 4.246 4.562 -0.316 RESID 32 (A): CA 53.840 53.840 52.581 1.259 RESID 32 (A): CB 20.334 20.334 22.146 -1.812 RESID 32 (A): H 9.152 9.152 8.325 0.827 RESID 33 (A): N 123.257 123.257 125.325 -2.068 RESID 33 (A): HA 5.410 5.410 5.465 -0.055 RESID 33 (A): CA 49.806 49.806 50.269 -0.463 RESID 33 (A): CB 19.628 19.628 20.509 -0.881 RESID 33 (A): H 8.490 8.490 8.689 -0.199 RESID 34 (F): N 118.220 118.220 120.397 -2.177 RESID 34 (F): HA 5.074 5.074 4.792 0.282 RESID 34 (F): CA 55.762 55.762 56.498 -0.736 RESID 34 (F): CB 39.222 39.222 40.834 -1.612 RESID 34 (F): H 8.948 8.948 8.405 0.543 RESID 35 (H): N 116.759 116.759 119.466 -2.707 RESID 35 (H): HA 4.886 4.886 4.949 -0.063 RESID 35 (H): CA 56.138 56.138 54.285 1.853 RESID 35 (H): CB 32.023 32.023 32.508 -0.485 RESID 35 (H): H 7.932 7.932 7.888 0.044 RESID 36 (W): N 127.649 127.649 125.417 2.232 RESID 36 (W): HA 4.438 4.438 4.521 -0.083 RESID 36 (W): CA 62.373 62.373 61.971 0.402 RESID 36 (W): CB 29.324 29.324 29.837 -0.513 RESID 36 (W): H 9.421 9.421 9.139 0.282 RESID 37 (R): N 113.040 113.040 117.775 -4.735 RESID 37 (R): HA 4.404 4.404 4.483 -0.079 RESID 37 (R): CA 57.473 57.473 58.826 -1.353 RESID 37 (R): CB 29.167 29.167 30.012 -0.845 RESID 37 (R): H 9.075 9.075 8.418 0.657 RESID 38 (C): N 116.493 116.493 114.410 2.083 RESID 38 (C): HA 4.218 4.218 4.437 -0.219 RESID 38 (C): CA 62.459 62.459 60.636 1.823 RESID 38 (C): CB 29.676 29.676 25.682 3.994 RESID 38 (C): H 7.169 7.169 8.393 -1.224 RESID 39 (H): N 118.220 118.220 116.346 1.874 RESID 39 (H): HA 4.223 4.223 4.344 -0.121 RESID 39 (H): CA 58.476 58.476 56.323 2.153 RESID 39 (H): CB 35.340 35.340 31.398 3.942 RESID 39 (H): H 7.562 7.562 7.579 -0.017 RESID 40 (F): N 117.157 117.157 118.136 -0.979 RESID 40 (F): HA 4.783 4.783 4.751 0.032 RESID 40 (F): CA 52.659 52.659 54.875 -2.216 RESID 40 (F): CB 38.807 38.807 38.677 0.130 RESID 40 (F): H 8.282 8.282 8.428 -0.146 RESID 41 (P): HA 4.487 4.487 4.383 0.104 RESID 41 (P): CA 63.219 63.219 63.206 0.013 RESID 41 (P): CB 32.215 32.215 32.143 0.072 RESID 42 (A): N 123.001 123.001 125.177 -2.176 RESID 42 (A): HA 4.358 4.358 4.184 0.174 RESID 42 (A): CA 53.013 53.013 54.219 -1.206 RESID 42 (A): CB 18.641 18.641 18.738 -0.097 RESID 42 (A): H 8.635 8.635 8.625 0.010 RESID 43 (G): N 108.291 108.291 103.715 4.576 RESID 43 (G): CA 45.466 45.466 44.985 0.481 RESID 43 (G): H 8.529 8.529 8.168 0.361 RESID 44 (T): N 113.961 113.961 118.234 -4.273 RESID 44 (T): HA 4.424 4.424 4.659 -0.235 RESID 44 (T): CA 62.074 62.074 62.063 0.011 RESID 44 (T): CB 70.259 70.259 70.487 -0.228 RESID 44 (T): H 7.971 7.971 7.991 -0.020 RESID 45 (S): N 120.467 120.467 120.259 0.208 RESID 45 (S): HA 4.280 4.280 4.582 -0.302 RESID 45 (S): CA 58.274 58.274 57.828 0.446 RESID 45 (S): CB 63.906 63.906 63.728 0.178 RESID 45 (S): H 8.644 8.644 8.615 0.029 RESID 46 (R): N 124.196 124.196 127.599 -3.403 RESID 46 (R): HA 3.920 3.920 3.132 0.788 RESID 46 (R): CA 53.152 53.152 53.284 -0.132 RESID 46 (R): CB 29.902 29.902 29.534 0.368 RESID 46 (R): H 8.197 8.197 8.143 0.054 RESID 47 (P): HA 4.298 4.298 4.319 -0.021 RESID 47 (P): CA 62.818 62.818 62.525 0.293 RESID 47 (P): CB 32.186 32.186 32.693 -0.507 RESID 48 (G): N 108.071 108.071 107.645 0.426 RESID 48 (G): CA 45.679 45.679 45.316 0.363 RESID 48 (G): H 8.492 8.492 8.503 -0.011 RESID 49 (T): N 111.151 111.151 112.886 -1.735 RESID 49 (T): HA 4.377 4.377 4.405 -0.028 RESID 49 (T): CA 60.690 60.690 61.143 -0.453 RESID 49 (T): CB 70.332 70.332 69.955 0.377 RESID 49 (T): H 7.669 7.669 7.470 0.199 RESID 50 (G): N 110.491 110.491 107.653 2.838 RESID 50 (G): CA 46.181 46.181 44.570 1.611 RESID 50 (G): H 8.459 8.459 8.247 0.212 RESID 51 (L): N 121.407 121.407 123.225 -1.818 RESID 51 (L): HA 4.282 4.282 4.816 -0.534 RESID 51 (L): CA 56.368 56.368 54.001 2.367 RESID 51 (L): CB 42.819 42.819 43.828 -1.009 RESID 51 (L): H 8.248 8.248 8.354 -0.106 RESID 52 (R): N 124.997 124.997 122.570 2.427 RESID 52 (R): HA 5.847 5.847 4.806 1.041 RESID 52 (R): CA 54.131 54.131 55.029 -0.898 RESID 52 (R): CB 34.985 34.985 31.899 3.086 RESID 52 (R): H 8.639 8.639 8.663 -0.024 RESID 53 (C): N 120.743 120.743 122.832 -2.089 RESID 53 (C): HA 3.493 3.493 4.166 -0.673 RESID 53 (C): CA 57.204 57.204 57.337 -0.134 RESID 53 (C): CB 30.779 30.779 29.528 1.251 RESID 53 (C): H 8.933 8.933 8.619 0.314 RESID 54 (R): N 121.407 121.407 121.123 0.284 RESID 54 (R): HA 3.810 3.810 3.811 -0.001 RESID 54 (R): CA 59.387 59.387 59.221 0.166 RESID 54 (R): CB 28.883 28.883 29.616 -0.733 RESID 54 (R): H 10.380 10.380 8.473 1.907 RESID 55 (S): N 117.300 117.300 115.554 1.746 RESID 55 (S): HA 4.258 4.258 4.229 0.029 RESID 55 (S): CA 61.216 61.216 61.390 -0.174 RESID 55 (S): CB 62.830 62.830 63.021 -0.191 RESID 55 (S): H 8.228 8.228 7.966 0.262 RESID 56 (C): N 122.602 122.602 120.145 2.457 RESID 56 (C): HA 4.186 4.186 4.326 -0.140 RESID 56 (C): CA 61.242 61.242 60.909 0.333 RESID 56 (C): CB 29.916 29.916 26.020 3.896 RESID 56 (C): H 7.999 7.999 7.823 0.176 RESID 57 (S): N 115.430 115.430 114.531 0.899 RESID 57 (S): HA 4.266 4.266 4.361 -0.095 RESID 57 (S): CA 59.992 59.992 59.750 0.242 RESID 57 (S): CB 63.492 63.492 63.419 0.073 RESID 57 (S): H 7.938 7.938 8.039 -0.101 RESID 58 (G): N 109.391 109.391 109.008 0.383 RESID 58 (G): CA 45.426 45.426 44.764 0.662 RESID 58 (G): H 8.013 8.013 7.315 0.698 RESID 59 (D): N 120.345 120.345 125.663 -5.318 RESID 59 (D): HA 4.591 4.591 4.670 -0.079 RESID 59 (D): CA 54.292 54.292 54.366 -0.074 RESID 59 (D): CB 41.083 41.083 41.699 -0.616 RESID 59 (D): H 8.130 8.130 8.359 -0.229 RESID 60 (V): N 119.548 119.548 126.074 -6.526 RESID 60 (V): HA 4.158 4.158 4.188 -0.030 RESID 60 (V): CA 61.915 61.915 61.956 -0.041 RESID 60 (V): CB 32.515 32.515 30.735 1.780 RESID 60 (V): H 8.072 8.072 8.543 -0.471 RESID 61 (T): N 121.407 121.407 121.600 -0.193 RESID 61 (T): HA 4.509 4.509 4.581 -0.072 RESID 61 (T): CA 59.848 59.848 60.708 -0.860 RESID 61 (T): CB 69.602 69.602 69.258 0.344 RESID 61 (T): H 8.335 8.335 7.841 0.494 RESID 62 (P): HA 4.362 4.362 4.594 -0.232 RESID 62 (P): CA 62.903 62.903 62.215 0.688 RESID 62 (P): CB 31.949 31.949 32.652 -0.703 RESID 63 (A): N 125.923 125.923 124.610 1.313 RESID 63 (A): HA 4.538 4.538 4.410 0.128 RESID 63 (A): CA 50.268 50.268 50.590 -0.322 RESID 63 (A): CB 17.700 17.700 18.588 -0.888 RESID 63 (A): H 8.368 8.368 8.396 -0.028 RESID 64 (P): HA 4.410 4.410 4.457 -0.047 RESID 64 (P): CA 62.897 62.897 62.968 -0.071 RESID 64 (P): CB 31.924 31.924 30.272 1.652 RESID 65 (V): N 120.526 120.526 118.876 1.650 RESID 65 (V): HA 4.073 4.073 4.375 -0.302 RESID 65 (V): CA 62.326 62.326 61.987 0.339 RESID 65 (V): CB 32.080 32.080 32.480 -0.400 RESID 65 (V): H 8.270 8.270 8.011 0.259 N HA C CA CB H RESID 3 (M): -2.659 -0.153 ----- 0.529 1.274 -0.344 RESID 4 (E): 1.955 -0.117 ----- -0.175 -0.256 0.291 RESID 5 (G): 3.349 ----- ----- 0.120 ----- 0.512 RESID 6 (Q): -0.107 -0.250 ----- -0.345 -1.156 0.035 RESID 7 (Q): 0.647 -0.122 ----- 1.229 0.164 0.866 RESID 8 (N): -0.249 -0.110 ----- 0.134 1.401 0.199 RESID 9 (L): 0.431 -0.137 ----- 0.047 0.002 0.596 RESID 10 (A): -1.598 -0.065 ----- 0.221 -1.146 0.063 RESID 11 (P): ----- -0.043 ----- 0.341 0.282 ----- RESID 12 (G): -3.872 ----- ----- 1.017 ----- 0.404 RESID 13 (A): -1.820 -0.067 ----- -0.241 1.659 -0.359 RESID 14 (R): -5.034 -0.468 ----- -0.999 -1.837 0.118 RESID 15 (C): -2.001 -0.967 ----- 0.900 4.216 -0.698 RESID 16 (G): 2.089 ----- ----- 0.944 ----- 0.387 RESID 17 (V): 3.945 -0.087 ----- 0.899 1.066 1.258 RESID 18 (C): 1.534 0.055 ----- -0.817 1.201 0.035 RESID 19 (G): 2.863 ----- ----- 1.427 ----- -0.267 RESID 20 (D): 1.608 0.113 ----- -0.561 1.050 0.948 RESID 21 (G): 3.792 ----- ----- 0.412 ----- 0.127 RESID 22 (T): 0.854 -0.254 ----- 1.478 -1.333 1.108 RESID 23 (D): 2.343 0.006 ----- 0.521 -1.320 0.450 RESID 24 (V): -2.816 -0.757 ----- 0.799 -0.316 -0.396 RESID 25 (L): -3.283 0.083 ----- -1.846 -0.155 -0.276 RESID 26 (R): -3.523 0.030 ----- -0.808 -0.336 -0.037 RESID 27 (C): 2.281 -0.845 ----- 0.722 3.196 0.691 RESID 28 (T): -0.797 -0.152 ----- 1.051 1.113 -0.011 RESID 29 (H): 5.548 0.252 ----- 1.328 -1.004 1.321 RESID 30 (C): 4.500 0.030 ----- 2.473 2.189 0.906 RESID 31 (A): -4.384 -0.202 ----- 2.471 -1.363 -0.743 RESID 32 (A): 0.239 -0.316 ----- 1.259 -1.812 0.827 RESID 33 (A): -2.068 -0.055 ----- -0.463 -0.881 -0.199 RESID 34 (F): -2.177 0.282 ----- -0.736 -1.612 0.543 RESID 35 (H): -2.707 -0.063 ----- 1.853 -0.485 0.044 RESID 36 (W): 2.232 -0.083 ----- 0.402 -0.513 0.282 RESID 37 (R): -4.735 -0.079 ----- -1.353 -0.845 0.657 RESID 38 (C): 2.083 -0.219 ----- 1.823 3.994 -1.224 RESID 39 (H): 1.874 -0.121 ----- 2.153 3.942 -0.017 RESID 40 (F): -0.979 0.032 ----- -2.216 0.130 -0.146 RESID 41 (P): ----- 0.104 ----- 0.013 0.072 ----- RESID 42 (A): -2.176 0.174 ----- -1.206 -0.097 0.010 RESID 43 (G): 4.576 ----- ----- 0.481 ----- 0.361 RESID 44 (T): -4.273 -0.235 ----- 0.011 -0.228 -0.020 RESID 45 (S): 0.208 -0.302 ----- 0.446 0.178 0.029 RESID 46 (R): -3.403 0.788 ----- -0.132 0.368 0.054 RESID 47 (P): ----- -0.021 ----- 0.293 -0.507 ----- RESID 48 (G): 0.426 ----- ----- 0.363 ----- -0.011 RESID 49 (T): -1.735 -0.028 ----- -0.453 0.377 0.199 RESID 50 (G): 2.838 ----- ----- 1.611 ----- 0.212 RESID 51 (L): -1.818 -0.534 ----- 2.367 -1.009 -0.106 RESID 52 (R): 2.427 1.041 ----- -0.898 3.086 -0.024 RESID 53 (C): -2.089 -0.673 ----- -0.134 1.251 0.314 RESID 54 (R): 0.284 -0.001 ----- 0.166 -0.733 1.907 RESID 55 (S): 1.746 0.029 ----- -0.174 -0.191 0.262 RESID 56 (C): 2.457 -0.140 ----- 0.333 3.896 0.176 RESID 57 (S): 0.899 -0.095 ----- 0.242 0.073 -0.101 RESID 58 (G): 0.383 ----- ----- 0.662 ----- 0.698 RESID 59 (D): -5.318 -0.079 ----- -0.074 -0.616 -0.229 RESID 60 (V): -6.526 -0.030 ----- -0.041 1.780 -0.471 RESID 61 (T): -0.193 -0.072 ----- -0.860 0.344 0.494 RESID 62 (P): ----- -0.232 ----- 0.688 -0.703 ----- RESID 63 (A): 1.313 0.128 ----- -0.322 -0.888 -0.028 RESID 64 (P): ----- -0.047 ----- -0.071 1.652 ----- RESID 65 (V): 1.650 -0.302 ----- 0.339 -0.400 0.259 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 59 Average Difference: 0.209 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 72 Average Difference: 0.076 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 64 Average Difference: -0.321 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 55 Average Difference: -0.307 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 59 Average Difference: -0.206 +/- 0.527 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 123.264 0.424 RESID 2 (A): HA 4.298 4.298 4.612 -0.314 RESID 2 (A): CA 52.710 52.710 52.087 0.623 RESID 2 (A): CB 19.235 19.235 20.031 -0.796 RESID 2 (A): H 8.653 8.653 8.224 0.429 RESID 3 (M): N 119.289 119.289 122.767 -3.478 RESID 3 (M): HA 4.426 4.426 4.566 -0.140 RESID 3 (M): CA 55.430 55.430 55.534 -0.104 RESID 3 (M): CB 32.532 32.532 32.938 -0.406 RESID 3 (M): H 8.545 8.545 8.520 0.025 RESID 4 (E): N 122.149 122.149 123.379 -1.230 RESID 4 (E): HA 4.244 4.244 4.489 -0.245 RESID 4 (E): CA 57.031 57.031 55.989 1.042 RESID 4 (E): CB 30.006 30.006 29.120 0.885 RESID 4 (E): H 8.440 8.440 8.728 -0.288 RESID 5 (G): N 110.051 110.051 113.213 -3.162 RESID 5 (G): CA 45.408 45.408 45.637 -0.229 RESID 5 (G): H 8.500 8.500 8.802 -0.302 RESID 6 (Q): N 119.509 119.509 116.489 3.020 RESID 6 (Q): HA 4.286 4.286 4.345 -0.059 RESID 6 (Q): CA 56.000 56.000 55.686 0.314 RESID 6 (Q): CB 29.208 29.208 29.742 -0.534 RESID 6 (Q): H 8.242 8.242 8.367 -0.125 RESID 7 (Q): N 121.049 121.049 118.545 2.504 RESID 7 (Q): HA 4.261 4.261 4.444 -0.183 RESID 7 (Q): CA 56.104 56.104 55.783 0.321 RESID 7 (Q): CB 29.204 29.204 29.971 -0.767 RESID 7 (Q): H 8.534 8.534 7.759 0.775 RESID 8 (N): N 119.289 119.289 120.780 -1.491 RESID 8 (N): HA 4.645 4.645 4.455 0.190 RESID 8 (N): CA 53.107 53.107 53.798 -0.691 RESID 8 (N): CB 38.519 38.519 37.731 0.788 RESID 8 (N): H 8.486 8.486 8.648 -0.162 RESID 9 (L): N 122.204 122.204 120.320 1.884 RESID 9 (L): HA 4.291 4.291 4.430 -0.139 RESID 9 (L): CA 54.716 54.716 54.846 -0.130 RESID 9 (L): CB 42.397 42.397 41.663 0.734 RESID 9 (L): H 8.145 8.145 7.937 0.208 RESID 10 (A): N 126.188 126.188 129.063 -2.875 RESID 10 (A): HA 4.532 4.532 4.552 -0.020 RESID 10 (A): CA 50.337 50.337 50.737 -0.400 RESID 10 (A): CB 17.793 17.793 18.945 -1.152 RESID 10 (A): H 8.324 8.324 8.247 0.077 RESID 11 (P): HA 4.364 4.364 4.481 -0.117 RESID 11 (P): CA 63.908 63.908 62.594 1.313 RESID 11 (P): CB 31.869 31.869 30.608 1.261 RESID 12 (G): N 108.951 108.951 109.364 -0.413 RESID 12 (G): CA 45.221 45.221 43.929 1.292 RESID 12 (G): H 8.501 8.501 8.047 0.454 RESID 13 (A): N 123.134 123.134 123.521 -0.387 RESID 13 (A): HA 4.234 4.234 4.304 -0.070 RESID 13 (A): CA 52.109 52.109 52.319 -0.210 RESID 13 (A): CB 19.525 19.525 17.364 2.161 RESID 13 (A): H 7.957 7.957 8.442 -0.485 RESID 14 (R): N 116.759 116.759 121.781 -5.022 RESID 14 (R): HA 4.119 4.119 4.584 -0.465 RESID 14 (R): CA 53.810 53.810 55.806 -1.996 RESID 14 (R): CB 32.453 32.453 34.263 -1.810 RESID 14 (R): H 7.990 7.990 7.895 0.095 RESID 15 (C): N 123.688 123.688 126.394 -2.706 RESID 15 (C): HA 4.017 4.017 4.628 -0.611 RESID 15 (C): CA 59.110 59.110 58.291 0.819 RESID 15 (C): CB 31.057 31.057 27.607 3.450 RESID 15 (C): H 7.646 7.646 8.672 -1.026 RESID 16 (G): N 117.749 117.749 116.227 1.522 RESID 16 (G): CA 46.785 46.785 47.156 -0.371 RESID 16 (G): H 8.916 8.916 9.184 -0.268 RESID 17 (V): N 122.602 122.602 120.127 2.475 RESID 17 (V): HA 4.014 4.014 4.075 -0.061 RESID 17 (V): CA 65.031 65.031 64.365 0.666 RESID 17 (V): CB 32.840 32.840 32.126 0.714 RESID 17 (V): H 8.856 8.856 7.839 1.017 RESID 18 (C): N 115.430 115.430 117.133 -1.703 RESID 18 (C): HA 4.926 4.926 4.708 0.218 RESID 18 (C): CA 58.179 58.179 59.684 -1.505 RESID 18 (C): CB 31.611 31.611 30.499 1.112 RESID 18 (C): H 7.758 7.758 7.920 -0.162 RESID 19 (G): N 113.040 113.040 108.637 4.403 RESID 19 (G): CA 46.357 46.357 45.431 0.926 RESID 19 (G): H 8.029 8.029 8.805 -0.776 RESID 20 (D): N 123.399 123.399 121.335 2.064 RESID 20 (D): HA 5.007 5.007 4.782 0.225 RESID 20 (D): CA 53.514 53.514 54.524 -1.010 RESID 20 (D): CB 44.542 44.542 43.109 1.433 RESID 20 (D): H 8.722 8.722 7.952 0.770 RESID 21 (G): N 111.371 111.371 107.977 3.394 RESID 21 (G): CA 45.107 45.107 44.739 0.368 RESID 21 (G): H 8.667 8.667 8.517 0.150 RESID 22 (T): N 118.220 118.220 116.363 1.857 RESID 22 (T): HA 3.979 3.979 4.283 -0.304 RESID 22 (T): CA 64.367 64.367 62.761 1.606 RESID 22 (T): CB 67.783 67.783 69.338 -1.555 RESID 22 (T): H 8.784 8.784 7.583 1.201 RESID 23 (D): N 127.251 127.251 123.786 3.465 RESID 23 (D): HA 4.301 4.301 4.311 -0.010 RESID 23 (D): CA 55.427 55.427 55.008 0.419 RESID 23 (D): CB 39.039 39.039 40.349 -1.310 RESID 23 (D): H 9.376 9.376 8.868 0.508 RESID 24 (V): N 111.371 111.371 113.698 -2.327 RESID 24 (V): HA 3.560 3.560 4.520 -0.960 RESID 24 (V): CA 61.716 61.716 60.265 1.451 RESID 24 (V): CB 32.292 32.292 33.430 -1.138 RESID 24 (V): H 7.402 7.402 7.872 -0.470 RESID 25 (L): N 123.908 123.908 124.457 -0.549 RESID 25 (L): HA 4.339 4.339 4.471 -0.132 RESID 25 (L): CA 52.522 52.522 53.830 -1.308 RESID 25 (L): CB 42.442 42.442 43.148 -0.706 RESID 25 (L): H 8.328 8.328 8.539 -0.211 RESID 26 (R): N 116.626 116.626 119.916 -3.290 RESID 26 (R): HA 5.101 5.101 5.469 -0.368 RESID 26 (R): CA 52.655 52.655 54.281 -1.626 RESID 26 (R): CB 31.668 31.668 31.860 -0.192 RESID 26 (R): H 7.877 7.877 8.039 -0.162 RESID 27 (C): N 126.328 126.328 121.736 4.592 RESID 27 (C): HA 4.315 4.315 4.786 -0.471 RESID 27 (C): CA 60.398 60.398 58.737 1.661 RESID 27 (C): CB 30.667 30.667 28.608 2.059 RESID 27 (C): H 9.182 9.182 8.527 0.655 RESID 28 (T): N 122.470 122.470 120.742 1.728 RESID 28 (T): HA 4.166 4.166 4.330 -0.164 RESID 28 (T): CA 64.686 64.686 63.434 1.252 RESID 28 (T): CB 69.846 69.846 69.036 0.810 RESID 28 (T): H 8.956 8.956 8.956 0.000 RESID 29 (H): N 123.908 123.908 118.504 5.404 RESID 29 (H): HA 4.909 4.909 4.695 0.214 RESID 29 (H): CA 58.104 58.104 57.080 1.024 RESID 29 (H): CB 30.545 30.545 31.875 -1.330 RESID 29 (H): H 9.464 9.464 7.929 1.535 RESID 30 (C): N 119.946 119.946 117.231 2.715 RESID 30 (C): HA 4.811 4.811 4.723 0.088 RESID 30 (C): CA 59.090 59.090 57.407 1.683 RESID 30 (C): CB 32.898 32.898 31.042 1.856 RESID 30 (C): H 8.710 8.710 7.834 0.876 RESID 31 (A): N 120.477 120.477 124.572 -4.095 RESID 31 (A): HA 4.284 4.284 4.464 -0.180 RESID 31 (A): CA 54.490 54.490 51.858 2.632 RESID 31 (A): CB 17.418 17.418 18.866 -1.448 RESID 31 (A): H 7.626 7.626 8.451 -0.825 RESID 32 (A): N 125.524 125.524 126.553 -1.029 RESID 32 (A): HA 4.246 4.246 4.500 -0.254 RESID 32 (A): CA 53.840 53.840 52.721 1.119 RESID 32 (A): CB 20.334 20.334 21.661 -1.327 RESID 32 (A): H 9.152 9.152 8.238 0.914 RESID 33 (A): N 123.257 123.257 127.383 -4.126 RESID 33 (A): HA 5.410 5.410 5.597 -0.187 RESID 33 (A): CA 49.806 49.806 50.004 -0.198 RESID 33 (A): CB 19.628 19.628 20.549 -0.921 RESID 33 (A): H 8.490 8.490 8.646 -0.155 RESID 34 (F): N 118.220 118.220 120.208 -1.988 RESID 34 (F): HA 5.074 5.074 4.723 0.351 RESID 34 (F): CA 55.762 55.762 56.340 -0.578 RESID 34 (F): CB 39.222 39.222 40.846 -1.624 RESID 34 (F): H 8.948 8.948 8.522 0.426 RESID 35 (H): N 116.759 116.759 120.970 -4.211 RESID 35 (H): HA 4.886 4.886 4.890 -0.004 RESID 35 (H): CA 56.138 56.138 54.781 1.357 RESID 35 (H): CB 32.023 32.023 31.284 0.739 RESID 35 (H): H 7.932 7.932 8.414 -0.482 RESID 36 (W): N 127.649 127.649 126.884 0.765 RESID 36 (W): HA 4.438 4.438 4.672 -0.234 RESID 36 (W): CA 62.373 62.373 61.986 0.387 RESID 36 (W): CB 29.324 29.324 29.940 -0.616 RESID 36 (W): H 9.421 9.421 9.171 0.250 RESID 37 (R): N 113.040 113.040 115.246 -2.206 RESID 37 (R): HA 4.404 4.404 4.442 -0.038 RESID 37 (R): CA 57.473 57.473 58.220 -0.747 RESID 37 (R): CB 29.167 29.167 29.620 -0.453 RESID 37 (R): H 9.075 9.075 8.516 0.559 RESID 38 (C): N 116.493 116.493 115.785 0.708 RESID 38 (C): HA 4.218 4.218 4.584 -0.366 RESID 38 (C): CA 62.459 62.459 60.065 2.394 RESID 38 (C): CB 29.676 29.676 27.091 2.584 RESID 38 (C): H 7.169 7.169 8.003 -0.834 RESID 39 (H): N 118.220 118.220 115.915 2.305 RESID 39 (H): HA 4.223 4.223 4.283 -0.060 RESID 39 (H): CA 58.476 58.476 57.014 1.462 RESID 39 (H): CB 35.340 35.340 31.060 4.280 RESID 39 (H): H 7.562 7.562 7.674 -0.112 RESID 40 (F): N 117.157 117.157 117.279 -0.122 RESID 40 (F): HA 4.783 4.783 4.744 0.039 RESID 40 (F): CA 52.659 52.659 54.892 -2.233 RESID 40 (F): CB 38.807 38.807 40.171 -1.364 RESID 40 (F): H 8.282 8.282 7.969 0.313 RESID 41 (P): HA 4.487 4.487 4.529 -0.042 RESID 41 (P): CA 63.219 63.219 62.796 0.423 RESID 41 (P): CB 32.215 32.215 32.232 -0.017 RESID 42 (A): N 123.001 123.001 123.753 -0.752 RESID 42 (A): HA 4.358 4.358 4.218 0.140 RESID 42 (A): CA 53.013 53.013 53.967 -0.954 RESID 42 (A): CB 18.641 18.641 18.559 0.082 RESID 42 (A): H 8.635 8.635 8.569 0.066 RESID 43 (G): N 108.291 108.291 104.830 3.461 RESID 43 (G): CA 45.466 45.466 44.959 0.507 RESID 43 (G): H 8.529 8.529 8.110 0.419 RESID 44 (T): N 113.961 113.961 119.990 -6.029 RESID 44 (T): HA 4.424 4.424 4.514 -0.090 RESID 44 (T): CA 62.074 62.074 62.586 -0.512 RESID 44 (T): CB 70.259 70.259 69.318 0.941 RESID 44 (T): H 7.971 7.971 7.866 0.105 RESID 45 (S): N 120.467 120.467 120.805 -0.338 RESID 45 (S): HA 4.280 4.280 4.715 -0.435 RESID 45 (S): CA 58.274 58.274 57.581 0.693 RESID 45 (S): CB 63.906 63.906 64.236 -0.330 RESID 45 (S): H 8.644 8.644 8.584 0.060 RESID 46 (R): N 124.196 124.196 122.997 1.199 RESID 46 (R): HA 3.920 3.920 3.793 0.127 RESID 46 (R): CA 53.152 53.152 53.869 -0.717 RESID 46 (R): CB 29.902 29.902 28.400 1.502 RESID 46 (R): H 8.197 8.197 8.212 -0.015 RESID 47 (P): HA 4.298 4.298 4.456 -0.158 RESID 47 (P): CA 62.818 62.818 62.111 0.707 RESID 47 (P): CB 32.186 32.186 33.287 -1.101 RESID 48 (G): N 108.071 108.071 109.018 -0.947 RESID 48 (G): CA 45.679 45.679 45.664 0.015 RESID 48 (G): H 8.492 8.492 8.675 -0.183 RESID 49 (T): N 111.151 111.151 112.123 -0.972 RESID 49 (T): HA 4.377 4.377 4.346 0.031 RESID 49 (T): CA 60.690 60.690 61.048 -0.358 RESID 49 (T): CB 70.332 70.332 68.974 1.358 RESID 49 (T): H 7.669 7.669 7.693 -0.024 RESID 50 (G): N 110.491 110.491 108.348 2.143 RESID 50 (G): CA 46.181 46.181 44.526 1.655 RESID 50 (G): H 8.459 8.459 7.284 1.175 RESID 51 (L): N 121.407 121.407 122.706 -1.299 RESID 51 (L): HA 4.282 4.282 4.321 -0.039 RESID 51 (L): CA 56.368 56.368 55.134 1.234 RESID 51 (L): CB 42.819 42.819 42.276 0.543 RESID 51 (L): H 8.248 8.248 8.403 -0.155 RESID 52 (R): N 124.997 124.997 125.938 -0.941 RESID 52 (R): HA 5.847 5.847 4.850 0.997 RESID 52 (R): CA 54.131 54.131 55.006 -0.875 RESID 52 (R): CB 34.985 34.985 32.464 2.521 RESID 52 (R): H 8.639 8.639 8.621 0.018 RESID 53 (C): N 120.743 120.743 123.199 -2.456 RESID 53 (C): HA 3.493 3.493 4.734 -1.241 RESID 53 (C): CA 57.204 57.204 57.505 -0.302 RESID 53 (C): CB 30.779 30.779 29.574 1.205 RESID 53 (C): H 8.933 8.933 8.541 0.392 RESID 54 (R): N 121.407 121.407 119.625 1.782 RESID 54 (R): HA 3.810 3.810 3.896 -0.086 RESID 54 (R): CA 59.387 59.387 59.086 0.301 RESID 54 (R): CB 28.883 28.883 29.698 -0.815 RESID 54 (R): H 10.380 10.380 8.635 1.745 RESID 55 (S): N 117.300 117.300 115.754 1.546 RESID 55 (S): HA 4.258 4.258 4.293 -0.035 RESID 55 (S): CA 61.216 61.216 60.904 0.312 RESID 55 (S): CB 62.830 62.830 63.206 -0.376 RESID 55 (S): H 8.228 8.228 8.166 0.062 RESID 56 (C): N 122.602 122.602 120.120 2.482 RESID 56 (C): HA 4.186 4.186 4.386 -0.200 RESID 56 (C): CA 61.242 61.242 60.689 0.553 RESID 56 (C): CB 29.916 29.916 26.695 3.221 RESID 56 (C): H 7.999 7.999 7.798 0.201 RESID 57 (S): N 115.430 115.430 112.663 2.767 RESID 57 (S): HA 4.266 4.266 4.620 -0.354 RESID 57 (S): CA 59.992 59.992 58.330 1.662 RESID 57 (S): CB 63.492 63.492 63.209 0.283 RESID 57 (S): H 7.938 7.938 7.979 -0.041 RESID 58 (G): N 109.391 109.391 111.026 -1.635 RESID 58 (G): CA 45.426 45.426 44.753 0.673 RESID 58 (G): H 8.013 8.013 7.576 0.437 RESID 59 (D): N 120.345 120.345 121.666 -1.321 RESID 59 (D): HA 4.591 4.591 4.666 -0.075 RESID 59 (D): CA 54.292 54.292 53.404 0.888 RESID 59 (D): CB 41.083 41.083 42.590 -1.507 RESID 59 (D): H 8.130 8.130 8.019 0.111 RESID 60 (V): N 119.548 119.548 120.437 -0.889 RESID 60 (V): HA 4.158 4.158 4.437 -0.279 RESID 60 (V): CA 61.915 61.915 61.125 0.790 RESID 60 (V): CB 32.515 32.515 30.842 1.673 RESID 60 (V): H 8.072 8.072 8.388 -0.316 RESID 61 (T): N 121.407 121.407 121.281 0.126 RESID 61 (T): HA 4.509 4.509 4.369 0.140 RESID 61 (T): CA 59.848 59.848 62.301 -2.453 RESID 61 (T): CB 69.602 69.602 69.099 0.503 RESID 61 (T): H 8.335 8.335 7.859 0.476 RESID 62 (P): HA 4.362 4.362 4.462 -0.100 RESID 62 (P): CA 62.903 62.903 62.773 0.130 RESID 62 (P): CB 31.949 31.949 32.569 -0.620 RESID 63 (A): N 125.923 125.923 126.608 -0.685 RESID 63 (A): HA 4.538 4.538 4.527 0.011 RESID 63 (A): CA 50.268 50.268 50.249 0.019 RESID 63 (A): CB 17.700 17.700 18.932 -1.232 RESID 63 (A): H 8.368 8.368 8.294 0.074 RESID 64 (P): HA 4.410 4.410 4.454 -0.044 RESID 64 (P): CA 62.897 62.897 62.893 0.004 RESID 64 (P): CB 31.924 31.924 30.329 1.595 RESID 65 (V): N 120.526 120.526 125.225 -4.699 RESID 65 (V): HA 4.073 4.073 4.089 -0.016 RESID 65 (V): CA 62.326 62.326 62.290 0.036 RESID 65 (V): CB 32.080 32.080 31.919 0.161 RESID 65 (V): H 8.270 8.270 7.974 0.296 N HA C CA CB H RESID 3 (M): -3.478 -0.140 ----- -0.104 -0.406 0.025 RESID 4 (E): -1.230 -0.245 ----- 1.042 0.885 -0.288 RESID 5 (G): -3.162 ----- ----- -0.229 ----- -0.302 RESID 6 (Q): 3.020 -0.059 ----- 0.314 -0.534 -0.125 RESID 7 (Q): 2.504 -0.183 ----- 0.321 -0.767 0.775 RESID 8 (N): -1.491 0.190 ----- -0.691 0.788 -0.162 RESID 9 (L): 1.884 -0.139 ----- -0.130 0.734 0.208 RESID 10 (A): -2.875 -0.020 ----- -0.400 -1.152 0.077 RESID 11 (P): ----- -0.117 ----- 1.313 1.261 ----- RESID 12 (G): -0.413 ----- ----- 1.292 ----- 0.454 RESID 13 (A): -0.387 -0.070 ----- -0.210 2.161 -0.485 RESID 14 (R): -5.022 -0.465 ----- -1.996 -1.810 0.095 RESID 15 (C): -2.706 -0.611 ----- 0.819 3.450 -1.026 RESID 16 (G): 1.522 ----- ----- -0.371 ----- -0.268 RESID 17 (V): 2.475 -0.061 ----- 0.666 0.714 1.017 RESID 18 (C): -1.703 0.218 ----- -1.505 1.112 -0.162 RESID 19 (G): 4.403 ----- ----- 0.926 ----- -0.776 RESID 20 (D): 2.064 0.225 ----- -1.010 1.433 0.770 RESID 21 (G): 3.394 ----- ----- 0.368 ----- 0.150 RESID 22 (T): 1.857 -0.304 ----- 1.606 -1.555 1.201 RESID 23 (D): 3.465 -0.010 ----- 0.419 -1.310 0.508 RESID 24 (V): -2.327 -0.960 ----- 1.451 -1.138 -0.470 RESID 25 (L): -0.549 -0.132 ----- -1.308 -0.706 -0.211 RESID 26 (R): -3.290 -0.368 ----- -1.626 -0.192 -0.162 RESID 27 (C): 4.592 -0.471 ----- 1.661 2.059 0.655 RESID 28 (T): 1.728 -0.164 ----- 1.252 0.810 0.000 RESID 29 (H): 5.404 0.214 ----- 1.024 -1.330 1.535 RESID 30 (C): 2.715 0.088 ----- 1.683 1.856 0.876 RESID 31 (A): -4.095 -0.180 ----- 2.632 -1.448 -0.825 RESID 32 (A): -1.029 -0.254 ----- 1.119 -1.327 0.914 RESID 33 (A): -4.126 -0.187 ----- -0.198 -0.921 -0.155 RESID 34 (F): -1.988 0.351 ----- -0.578 -1.624 0.426 RESID 35 (H): -4.211 -0.004 ----- 1.357 0.739 -0.482 RESID 36 (W): 0.765 -0.234 ----- 0.387 -0.616 0.250 RESID 37 (R): -2.206 -0.038 ----- -0.747 -0.453 0.559 RESID 38 (C): 0.708 -0.366 ----- 2.394 2.584 -0.834 RESID 39 (H): 2.305 -0.060 ----- 1.462 4.280 -0.112 RESID 40 (F): -0.122 0.039 ----- -2.233 -1.364 0.313 RESID 41 (P): ----- -0.042 ----- 0.423 -0.017 ----- RESID 42 (A): -0.752 0.140 ----- -0.954 0.082 0.066 RESID 43 (G): 3.461 ----- ----- 0.507 ----- 0.419 RESID 44 (T): -6.029 -0.090 ----- -0.512 0.941 0.105 RESID 45 (S): -0.338 -0.435 ----- 0.693 -0.330 0.060 RESID 46 (R): 1.199 0.127 ----- -0.717 1.502 -0.015 RESID 47 (P): ----- -0.158 ----- 0.707 -1.101 ----- RESID 48 (G): -0.947 ----- ----- 0.015 ----- -0.183 RESID 49 (T): -0.972 0.031 ----- -0.358 1.358 -0.024 RESID 50 (G): 2.143 ----- ----- 1.655 ----- 1.175 RESID 51 (L): -1.299 -0.039 ----- 1.234 0.543 -0.155 RESID 52 (R): -0.941 0.997 ----- -0.875 2.521 0.018 RESID 53 (C): -2.456 -1.241 ----- -0.302 1.205 0.392 RESID 54 (R): 1.782 -0.086 ----- 0.301 -0.815 1.745 RESID 55 (S): 1.546 -0.035 ----- 0.312 -0.376 0.062 RESID 56 (C): 2.482 -0.200 ----- 0.553 3.221 0.201 RESID 57 (S): 2.767 -0.354 ----- 1.662 0.283 -0.041 RESID 58 (G): -1.635 ----- ----- 0.673 ----- 0.437 RESID 59 (D): -1.321 -0.075 ----- 0.888 -1.507 0.111 RESID 60 (V): -0.889 -0.279 ----- 0.790 1.673 -0.316 RESID 61 (T): 0.126 0.140 ----- -2.453 0.503 0.476 RESID 62 (P): ----- -0.100 ----- 0.130 -0.620 ----- RESID 63 (A): -0.685 0.011 ----- 0.019 -1.232 0.074 RESID 64 (P): ----- -0.044 ----- 0.004 1.595 ----- RESID 65 (V): -4.699 -0.016 ----- 0.036 0.161 0.296 DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 59 Average Difference: 0.146 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 72 Average Difference: 0.078 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 64 Average Difference: -0.269 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 55 Average Difference: -0.273 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 59 Average Difference: -0.158 +/- 0.551 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.272 1.416 RESID 2 (A): HA 4.298 4.298 4.431 -0.133 RESID 2 (A): CA 52.710 52.710 53.466 -0.756 RESID 2 (A): CB 19.235 19.235 19.373 -0.138 RESID 2 (A): H 8.653 8.653 8.353 0.300 RESID 3 (M): N 119.289 119.289 117.328 1.961 RESID 3 (M): HA 4.426 4.426 4.261 0.165 RESID 3 (M): CA 55.430 55.430 57.056 -1.625 RESID 3 (M): CB 32.532 32.532 32.326 0.206 RESID 3 (M): H 8.545 8.545 8.058 0.487 RESID 4 (E): N 122.149 122.149 118.700 3.449 RESID 4 (E): HA 4.244 4.244 4.238 0.006 RESID 4 (E): CA 57.031 57.031 56.443 0.588 RESID 4 (E): CB 30.006 30.006 30.282 -0.276 RESID 4 (E): H 8.440 8.440 7.955 0.485 RESID 5 (G): N 110.051 110.051 106.158 3.893 RESID 5 (G): CA 45.408 45.408 44.926 0.482 RESID 5 (G): H 8.500 8.500 7.471 1.029 RESID 6 (Q): N 119.509 119.509 124.063 -4.554 RESID 6 (Q): HA 4.286 4.286 4.334 -0.048 RESID 6 (Q): CA 56.000 56.000 55.840 0.161 RESID 6 (Q): CB 29.208 29.208 29.641 -0.433 RESID 6 (Q): H 8.242 8.242 8.744 -0.502 RESID 7 (Q): N 121.049 121.049 120.706 0.343 RESID 7 (Q): HA 4.261 4.261 4.101 0.160 RESID 7 (Q): CA 56.104 56.104 58.442 -2.338 RESID 7 (Q): CB 29.204 29.204 28.287 0.917 RESID 7 (Q): H 8.534 8.534 8.848 -0.314 RESID 8 (N): N 119.289 119.289 116.768 2.521 RESID 8 (N): HA 4.645 4.645 4.771 -0.126 RESID 8 (N): CA 53.107 53.107 53.873 -0.766 RESID 8 (N): CB 38.519 38.519 38.347 0.172 RESID 8 (N): H 8.486 8.486 7.996 0.490 RESID 9 (L): N 122.204 122.204 121.394 0.810 RESID 9 (L): HA 4.291 4.291 4.482 -0.191 RESID 9 (L): CA 54.716 54.716 53.770 0.946 RESID 9 (L): CB 42.397 42.397 41.673 0.724 RESID 9 (L): H 8.145 8.145 7.393 0.752 RESID 10 (A): N 126.188 126.188 123.425 2.763 RESID 10 (A): HA 4.532 4.532 4.543 -0.011 RESID 10 (A): CA 50.337 50.337 49.712 0.625 RESID 10 (A): CB 17.793 17.793 18.740 -0.947 RESID 10 (A): H 8.324 8.324 7.859 0.465 RESID 11 (P): HA 4.364 4.364 4.439 -0.075 RESID 11 (P): CA 63.908 63.908 62.748 1.160 RESID 11 (P): CB 31.869 31.869 30.063 1.806 RESID 12 (G): N 108.951 108.951 110.617 -1.666 RESID 12 (G): CA 45.221 45.221 45.866 -0.645 RESID 12 (G): H 8.501 8.501 8.696 -0.195 RESID 13 (A): N 123.134 123.134 125.108 -1.974 RESID 13 (A): HA 4.234 4.234 4.704 -0.470 RESID 13 (A): CA 52.109 52.109 51.029 1.080 RESID 13 (A): CB 19.525 19.525 20.988 -1.463 RESID 13 (A): H 7.957 7.957 8.209 -0.252 RESID 14 (R): N 116.759 116.759 117.923 -1.164 RESID 14 (R): HA 4.119 4.119 4.504 -0.385 RESID 14 (R): CA 53.810 53.810 54.669 -0.859 RESID 14 (R): CB 32.453 32.453 34.038 -1.585 RESID 14 (R): H 7.990 7.990 8.358 -0.368 RESID 15 (C): N 123.688 123.688 122.851 0.837 RESID 15 (C): HA 4.017 4.017 4.450 -0.433 RESID 15 (C): CA 59.110 59.110 59.234 -0.124 RESID 15 (C): CB 31.057 31.057 26.384 4.673 RESID 15 (C): H 7.646 7.646 8.537 -0.891 RESID 16 (G): N 117.749 117.749 116.720 1.029 RESID 16 (G): CA 46.785 46.785 47.204 -0.419 RESID 16 (G): H 8.916 8.916 9.027 -0.111 RESID 17 (V): N 122.602 122.602 120.720 1.882 RESID 17 (V): HA 4.014 4.014 3.970 0.044 RESID 17 (V): CA 65.031 65.031 64.771 0.260 RESID 17 (V): CB 32.840 32.840 32.163 0.677 RESID 17 (V): H 8.856 8.856 7.899 0.957 RESID 18 (C): N 115.430 115.430 117.350 -1.920 RESID 18 (C): HA 4.926 4.926 4.726 0.200 RESID 18 (C): CA 58.179 58.179 59.574 -1.395 RESID 18 (C): CB 31.611 31.611 29.437 2.174 RESID 18 (C): H 7.758 7.758 7.904 -0.146 RESID 19 (G): N 113.040 113.040 110.062 2.978 RESID 19 (G): CA 46.357 46.357 45.305 1.052 RESID 19 (G): H 8.029 8.029 8.721 -0.692 RESID 20 (D): N 123.399 123.399 118.153 5.246 RESID 20 (D): HA 5.007 5.007 4.854 0.153 RESID 20 (D): CA 53.514 53.514 52.834 0.680 RESID 20 (D): CB 44.542 44.542 44.005 0.537 RESID 20 (D): H 8.722 8.722 7.475 1.247 RESID 21 (G): N 111.371 111.371 108.516 2.855 RESID 21 (G): CA 45.107 45.107 44.582 0.525 RESID 21 (G): H 8.667 8.667 8.516 0.151 RESID 22 (T): N 118.220 118.220 119.338 -1.118 RESID 22 (T): HA 3.979 3.979 4.367 -0.388 RESID 22 (T): CA 64.367 64.367 63.803 0.564 RESID 22 (T): CB 67.783 67.783 69.250 -1.467 RESID 22 (T): H 8.784 8.784 8.438 0.346 RESID 23 (D): N 127.251 127.251 123.027 4.224 RESID 23 (D): HA 4.301 4.301 4.324 -0.024 RESID 23 (D): CA 55.427 55.427 55.156 0.271 RESID 23 (D): CB 39.039 39.039 40.021 -0.982 RESID 23 (D): H 9.376 9.376 8.728 0.648 RESID 24 (V): N 111.371 111.371 117.767 -6.396 RESID 24 (V): HA 3.560 3.560 4.383 -0.823 RESID 24 (V): CA 61.716 61.716 60.447 1.270 RESID 24 (V): CB 32.292 32.292 33.625 -1.333 RESID 24 (V): H 7.402 7.402 8.247 -0.845 RESID 25 (L): N 123.908 123.908 127.308 -3.400 RESID 25 (L): HA 4.339 4.339 4.500 -0.161 RESID 25 (L): CA 52.522 52.522 54.184 -1.662 RESID 25 (L): CB 42.442 42.442 42.570 -0.128 RESID 25 (L): H 8.328 8.328 8.830 -0.502 RESID 26 (R): N 116.626 116.626 120.005 -3.379 RESID 26 (R): HA 5.101 5.101 5.238 -0.137 RESID 26 (R): CA 52.655 52.655 53.480 -0.825 RESID 26 (R): CB 31.668 31.668 32.062 -0.394 RESID 26 (R): H 7.877 7.877 8.152 -0.275 RESID 27 (C): N 126.328 126.328 122.530 3.798 RESID 27 (C): HA 4.315 4.315 4.888 -0.573 RESID 27 (C): CA 60.398 60.398 58.451 1.947 RESID 27 (C): CB 30.667 30.667 27.537 3.130 RESID 27 (C): H 9.182 9.182 8.482 0.700 RESID 28 (T): N 122.470 122.470 121.747 0.723 RESID 28 (T): HA 4.166 4.166 4.301 -0.135 RESID 28 (T): CA 64.686 64.686 63.515 1.171 RESID 28 (T): CB 69.846 69.846 68.975 0.871 RESID 28 (T): H 8.956 8.956 9.045 -0.089 RESID 29 (H): N 123.908 123.908 119.018 4.890 RESID 29 (H): HA 4.909 4.909 4.656 0.253 RESID 29 (H): CA 58.104 58.104 57.291 0.813 RESID 29 (H): CB 30.545 30.545 31.584 -1.039 RESID 29 (H): H 9.464 9.464 8.163 1.301 RESID 30 (C): N 119.946 119.946 115.180 4.766 RESID 30 (C): HA 4.811 4.811 4.780 0.031 RESID 30 (C): CA 59.090 59.090 56.670 2.420 RESID 30 (C): CB 32.898 32.898 30.407 2.491 RESID 30 (C): H 8.710 8.710 7.836 0.874 RESID 31 (A): N 120.477 120.477 124.840 -4.363 RESID 31 (A): HA 4.284 4.284 4.527 -0.243 RESID 31 (A): CA 54.490 54.490 51.892 2.598 RESID 31 (A): CB 17.418 17.418 18.850 -1.432 RESID 31 (A): H 7.626 7.626 8.357 -0.731 RESID 32 (A): N 125.524 125.524 125.383 0.141 RESID 32 (A): HA 4.246 4.246 4.560 -0.314 RESID 32 (A): CA 53.840 53.840 52.547 1.292 RESID 32 (A): CB 20.334 20.334 21.559 -1.225 RESID 32 (A): H 9.152 9.152 8.429 0.723 RESID 33 (A): N 123.257 123.257 124.143 -0.886 RESID 33 (A): HA 5.410 5.410 5.692 -0.282 RESID 33 (A): CA 49.806 49.806 50.803 -0.997 RESID 33 (A): CB 19.628 19.628 20.671 -1.042 RESID 33 (A): H 8.490 8.490 8.477 0.013 RESID 34 (F): N 118.220 118.220 118.950 -0.730 RESID 34 (F): HA 5.074 5.074 4.831 0.243 RESID 34 (F): CA 55.762 55.762 56.369 -0.607 RESID 34 (F): CB 39.222 39.222 40.615 -1.393 RESID 34 (F): H 8.948 8.948 8.294 0.654 RESID 35 (H): N 116.759 116.759 119.639 -2.880 RESID 35 (H): HA 4.886 4.886 4.880 0.006 RESID 35 (H): CA 56.138 56.138 54.183 1.955 RESID 35 (H): CB 32.023 32.023 32.231 -0.208 RESID 35 (H): H 7.932 7.932 8.321 -0.389 RESID 36 (W): N 127.649 127.649 126.790 0.859 RESID 36 (W): HA 4.438 4.438 4.641 -0.203 RESID 36 (W): CA 62.373 62.373 62.123 0.249 RESID 36 (W): CB 29.324 29.324 29.817 -0.493 RESID 36 (W): H 9.421 9.421 9.056 0.365 RESID 37 (R): N 113.040 113.040 116.895 -3.855 RESID 37 (R): HA 4.404 4.404 4.111 0.293 RESID 37 (R): CA 57.473 57.473 59.104 -1.631 RESID 37 (R): CB 29.167 29.167 29.756 -0.589 RESID 37 (R): H 9.075 9.075 8.705 0.370 RESID 38 (C): N 116.493 116.493 114.715 1.778 RESID 38 (C): HA 4.218 4.218 4.459 -0.241 RESID 38 (C): CA 62.459 62.459 60.622 1.837 RESID 38 (C): CB 29.676 29.676 26.502 3.174 RESID 38 (C): H 7.169 7.169 7.818 -0.649 RESID 39 (H): N 118.220 118.220 116.701 1.519 RESID 39 (H): HA 4.223 4.223 4.347 -0.124 RESID 39 (H): CA 58.476 58.476 57.623 0.853 RESID 39 (H): CB 35.340 35.340 31.657 3.683 RESID 39 (H): H 7.562 7.562 7.734 -0.172 RESID 40 (F): N 117.157 117.157 116.830 0.327 RESID 40 (F): HA 4.783 4.783 4.770 0.013 RESID 40 (F): CA 52.659 52.659 55.343 -2.684 RESID 40 (F): CB 38.807 38.807 39.081 -0.275 RESID 40 (F): H 8.282 8.282 8.376 -0.094 RESID 41 (P): HA 4.487 4.487 4.620 -0.133 RESID 41 (P): CA 63.219 63.219 63.413 -0.194 RESID 41 (P): CB 32.215 32.215 31.479 0.736 RESID 42 (A): N 123.001 123.001 121.548 1.453 RESID 42 (A): HA 4.358 4.358 4.357 0.001 RESID 42 (A): CA 53.013 53.013 51.901 1.111 RESID 42 (A): CB 18.641 18.641 18.800 -0.160 RESID 42 (A): H 8.635 8.635 8.147 0.488 RESID 43 (G): N 108.291 108.291 107.122 1.169 RESID 43 (G): CA 45.466 45.466 44.904 0.562 RESID 43 (G): H 8.529 8.529 8.266 0.263 RESID 44 (T): N 113.961 113.961 117.244 -3.283 RESID 44 (T): HA 4.424 4.424 4.350 0.074 RESID 44 (T): CA 62.074 62.074 63.088 -1.014 RESID 44 (T): CB 70.259 70.259 69.412 0.847 RESID 44 (T): H 7.971 7.971 7.988 -0.017 RESID 45 (S): N 120.467 120.467 121.483 -1.016 RESID 45 (S): HA 4.280 4.280 4.714 -0.434 RESID 45 (S): CA 58.274 58.274 58.222 0.052 RESID 45 (S): CB 63.906 63.906 64.203 -0.297 RESID 45 (S): H 8.644 8.644 8.621 0.023 RESID 46 (R): N 124.196 124.196 124.492 -0.296 RESID 46 (R): HA 3.920 3.920 3.089 0.831 RESID 46 (R): CA 53.152 53.152 53.416 -0.264 RESID 46 (R): CB 29.902 29.902 28.237 1.665 RESID 46 (R): H 8.197 8.197 8.117 0.080 RESID 47 (P): HA 4.298 4.298 4.388 -0.090 RESID 47 (P): CA 62.818 62.818 62.272 0.546 RESID 47 (P): CB 32.186 32.186 32.578 -0.392 RESID 48 (G): N 108.071 108.071 109.553 -1.482 RESID 48 (G): CA 45.679 45.679 45.788 -0.109 RESID 48 (G): H 8.492 8.492 8.623 -0.131 RESID 49 (T): N 111.151 111.151 114.535 -3.384 RESID 49 (T): HA 4.377 4.377 4.313 0.064 RESID 49 (T): CA 60.690 60.690 60.422 0.268 RESID 49 (T): CB 70.332 70.332 67.181 3.151 RESID 49 (T): H 7.669 7.669 7.709 -0.040 RESID 50 (G): N 110.491 110.491 109.483 1.008 RESID 50 (G): CA 46.181 46.181 44.530 1.651 RESID 50 (G): H 8.459 8.459 7.269 1.190 RESID 51 (L): N 121.407 121.407 124.078 -2.671 RESID 51 (L): HA 4.282 4.282 4.202 0.080 RESID 51 (L): CA 56.368 56.368 55.178 1.190 RESID 51 (L): CB 42.819 42.819 42.250 0.569 RESID 51 (L): H 8.248 8.248 8.211 0.037 RESID 52 (R): N 124.997 124.997 125.916 -0.919 RESID 52 (R): HA 5.847 5.847 4.795 1.052 RESID 52 (R): CA 54.131 54.131 55.003 -0.872 RESID 52 (R): CB 34.985 34.985 32.333 2.652 RESID 52 (R): H 8.639 8.639 8.404 0.235 RESID 53 (C): N 120.743 120.743 122.097 -1.354 RESID 53 (C): HA 3.493 3.493 4.647 -1.154 RESID 53 (C): CA 57.204 57.204 57.537 -0.333 RESID 53 (C): CB 30.779 30.779 29.276 1.503 RESID 53 (C): H 8.933 8.933 8.569 0.364 RESID 54 (R): N 121.407 121.407 120.915 0.492 RESID 54 (R): HA 3.810 3.810 4.038 -0.228 RESID 54 (R): CA 59.387 59.387 60.245 -0.858 RESID 54 (R): CB 28.883 28.883 30.040 -1.157 RESID 54 (R): H 10.380 10.380 8.700 1.680 RESID 55 (S): N 117.300 117.300 113.964 3.336 RESID 55 (S): HA 4.258 4.258 4.262 -0.004 RESID 55 (S): CA 61.216 61.216 61.279 -0.063 RESID 55 (S): CB 62.830 62.830 63.061 -0.231 RESID 55 (S): H 8.228 8.228 8.144 0.084 RESID 56 (C): N 122.602 122.602 120.655 1.947 RESID 56 (C): HA 4.186 4.186 4.383 -0.197 RESID 56 (C): CA 61.242 61.242 61.247 -0.005 RESID 56 (C): CB 29.916 29.916 26.333 3.583 RESID 56 (C): H 7.999 7.999 7.843 0.156 RESID 57 (S): N 115.430 115.430 115.867 -0.437 RESID 57 (S): HA 4.266 4.266 4.437 -0.171 RESID 57 (S): CA 59.992 59.992 60.562 -0.570 RESID 57 (S): CB 63.492 63.492 63.338 0.154 RESID 57 (S): H 7.938 7.938 8.340 -0.402 RESID 58 (G): N 109.391 109.391 108.493 0.898 RESID 58 (G): CA 45.426 45.426 44.596 0.830 RESID 58 (G): H 8.013 8.013 7.494 0.519 RESID 59 (D): N 120.345 120.345 121.854 -1.509 RESID 59 (D): HA 4.591 4.591 4.687 -0.096 RESID 59 (D): CA 54.292 54.292 53.956 0.335 RESID 59 (D): CB 41.083 41.083 41.217 -0.134 RESID 59 (D): H 8.130 8.130 7.594 0.536 RESID 60 (V): N 119.548 119.548 126.397 -6.849 RESID 60 (V): HA 4.158 4.158 4.268 -0.110 RESID 60 (V): CA 61.915 61.915 61.640 0.275 RESID 60 (V): CB 32.515 32.515 32.434 0.082 RESID 60 (V): H 8.072 8.072 8.177 -0.105 RESID 61 (T): N 121.407 121.407 124.972 -3.565 RESID 61 (T): HA 4.509 4.509 4.596 -0.087 RESID 61 (T): CA 59.848 59.848 60.756 -0.908 RESID 61 (T): CB 69.602 69.602 68.689 0.913 RESID 61 (T): H 8.335 8.335 8.484 -0.149 RESID 62 (P): HA 4.362 4.362 4.546 -0.184 RESID 62 (P): CA 62.903 62.903 62.689 0.214 RESID 62 (P): CB 31.949 31.949 32.661 -0.713 RESID 63 (A): N 125.923 125.923 126.174 -0.251 RESID 63 (A): HA 4.538 4.538 4.581 -0.043 RESID 63 (A): CA 50.268 50.268 50.077 0.191 RESID 63 (A): CB 17.700 17.700 19.136 -1.436 RESID 63 (A): H 8.368 8.368 8.227 0.141 RESID 64 (P): HA 4.410 4.410 4.574 -0.164 RESID 64 (P): CA 62.897 62.897 62.826 0.071 RESID 64 (P): CB 31.924 31.924 31.847 0.077 RESID 65 (V): N 120.526 120.526 122.727 -2.201 RESID 65 (V): HA 4.073 4.073 4.386 -0.313 RESID 65 (V): CA 62.326 62.326 61.347 0.979 RESID 65 (V): CB 32.080 32.080 33.086 -1.006 RESID 65 (V): H 8.270 8.270 8.307 -0.037 N HA C CA CB H RESID 3 (M): 1.961 0.165 ----- -1.625 0.206 0.487 RESID 4 (E): 3.449 0.006 ----- 0.588 -0.276 0.485 RESID 5 (G): 3.893 ----- ----- 0.482 ----- 1.029 RESID 6 (Q): -4.554 -0.048 ----- 0.161 -0.433 -0.502 RESID 7 (Q): 0.343 0.160 ----- -2.338 0.917 -0.314 RESID 8 (N): 2.521 -0.126 ----- -0.766 0.172 0.490 RESID 9 (L): 0.810 -0.191 ----- 0.946 0.724 0.752 RESID 10 (A): 2.763 -0.011 ----- 0.625 -0.947 0.465 RESID 11 (P): ----- -0.075 ----- 1.160 1.806 ----- RESID 12 (G): -1.666 ----- ----- -0.645 ----- -0.195 RESID 13 (A): -1.974 -0.470 ----- 1.080 -1.463 -0.252 RESID 14 (R): -1.164 -0.385 ----- -0.859 -1.585 -0.368 RESID 15 (C): 0.837 -0.433 ----- -0.124 4.673 -0.891 RESID 16 (G): 1.029 ----- ----- -0.419 ----- -0.111 RESID 17 (V): 1.882 0.044 ----- 0.260 0.677 0.957 RESID 18 (C): -1.920 0.200 ----- -1.395 2.174 -0.146 RESID 19 (G): 2.978 ----- ----- 1.052 ----- -0.692 RESID 20 (D): 5.246 0.153 ----- 0.680 0.537 1.247 RESID 21 (G): 2.855 ----- ----- 0.525 ----- 0.151 RESID 22 (T): -1.118 -0.388 ----- 0.564 -1.467 0.346 RESID 23 (D): 4.224 -0.024 ----- 0.271 -0.982 0.648 RESID 24 (V): -6.396 -0.823 ----- 1.270 -1.333 -0.845 RESID 25 (L): -3.400 -0.161 ----- -1.662 -0.128 -0.502 RESID 26 (R): -3.379 -0.137 ----- -0.825 -0.394 -0.275 RESID 27 (C): 3.798 -0.573 ----- 1.947 3.130 0.700 RESID 28 (T): 0.723 -0.135 ----- 1.171 0.871 -0.089 RESID 29 (H): 4.890 0.253 ----- 0.813 -1.039 1.301 RESID 30 (C): 4.766 0.031 ----- 2.420 2.491 0.874 RESID 31 (A): -4.363 -0.243 ----- 2.598 -1.432 -0.731 RESID 32 (A): 0.141 -0.314 ----- 1.292 -1.225 0.723 RESID 33 (A): -0.886 -0.282 ----- -0.997 -1.042 0.013 RESID 34 (F): -0.730 0.243 ----- -0.607 -1.393 0.654 RESID 35 (H): -2.880 0.006 ----- 1.955 -0.208 -0.389 RESID 36 (W): 0.859 -0.203 ----- 0.249 -0.493 0.365 RESID 37 (R): -3.855 0.293 ----- -1.631 -0.589 0.370 RESID 38 (C): 1.778 -0.241 ----- 1.837 3.174 -0.649 RESID 39 (H): 1.519 -0.124 ----- 0.853 3.683 -0.172 RESID 40 (F): 0.327 0.013 ----- -2.684 -0.275 -0.094 RESID 41 (P): ----- -0.133 ----- -0.194 0.736 ----- RESID 42 (A): 1.453 0.001 ----- 1.111 -0.160 0.488 RESID 43 (G): 1.169 ----- ----- 0.562 ----- 0.263 RESID 44 (T): -3.283 0.074 ----- -1.014 0.847 -0.017 RESID 45 (S): -1.016 -0.434 ----- 0.052 -0.297 0.023 RESID 46 (R): -0.296 0.831 ----- -0.264 1.665 0.080 RESID 47 (P): ----- -0.090 ----- 0.546 -0.392 ----- RESID 48 (G): -1.482 ----- ----- -0.109 ----- -0.131 RESID 49 (T): -3.384 0.064 ----- 0.268 3.151 -0.040 RESID 50 (G): 1.008 ----- ----- 1.651 ----- 1.190 RESID 51 (L): -2.671 0.080 ----- 1.190 0.569 0.037 RESID 52 (R): -0.919 1.052 ----- -0.872 2.652 0.235 RESID 53 (C): -1.354 -1.154 ----- -0.333 1.503 0.364 RESID 54 (R): 0.492 -0.228 ----- -0.858 -1.157 1.680 RESID 55 (S): 3.336 -0.004 ----- -0.063 -0.231 0.084 RESID 56 (C): 1.947 -0.197 ----- -0.005 3.583 0.156 RESID 57 (S): -0.437 -0.171 ----- -0.570 0.154 -0.402 RESID 58 (G): 0.898 ----- ----- 0.830 ----- 0.519 RESID 59 (D): -1.509 -0.096 ----- 0.335 -0.134 0.536 RESID 60 (V): -6.849 -0.110 ----- 0.275 0.082 -0.105 RESID 61 (T): -3.565 -0.087 ----- -0.908 0.913 -0.149 RESID 62 (P): ----- -0.184 ----- 0.214 -0.713 ----- RESID 63 (A): -0.251 -0.043 ----- 0.191 -1.436 0.141 RESID 64 (P): ----- -0.164 ----- 0.071 0.077 ----- RESID 65 (V): -2.201 -0.313 ----- 0.979 -1.006 -0.037 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 59 Average Difference: 0.037 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 72 Average Difference: 0.035 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 64 Average Difference: -0.165 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 55 Average Difference: -0.342 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 59 Average Difference: -0.170 +/- 0.554 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.296 1.392 RESID 2 (A): HA 4.298 4.298 4.276 0.022 RESID 2 (A): CA 52.710 52.710 53.514 -0.804 RESID 2 (A): CB 19.235 19.235 19.257 -0.022 RESID 2 (A): H 8.653 8.653 8.129 0.524 RESID 3 (M): N 119.289 119.289 118.809 0.480 RESID 3 (M): HA 4.426 4.426 4.614 -0.188 RESID 3 (M): CA 55.430 55.430 54.999 0.431 RESID 3 (M): CB 32.532 32.532 33.488 -0.956 RESID 3 (M): H 8.545 8.545 7.733 0.812 RESID 4 (E): N 122.149 122.149 124.981 -2.832 RESID 4 (E): HA 4.244 4.244 4.321 -0.077 RESID 4 (E): CA 57.031 57.031 56.349 0.682 RESID 4 (E): CB 30.006 30.006 29.898 0.108 RESID 4 (E): H 8.440 8.440 8.907 -0.467 RESID 5 (G): N 110.051 110.051 114.802 -4.751 RESID 5 (G): CA 45.408 45.408 46.142 -0.734 RESID 5 (G): H 8.500 8.500 8.526 -0.026 RESID 6 (Q): N 119.509 119.509 121.663 -2.154 RESID 6 (Q): HA 4.286 4.286 4.115 0.171 RESID 6 (Q): CA 56.000 56.000 58.185 -2.185 RESID 6 (Q): CB 29.208 29.208 28.969 0.239 RESID 6 (Q): H 8.242 8.242 8.439 -0.197 RESID 7 (Q): N 121.049 121.049 117.176 3.873 RESID 7 (Q): HA 4.261 4.261 4.359 -0.098 RESID 7 (Q): CA 56.104 56.104 55.249 0.855 RESID 7 (Q): CB 29.204 29.204 26.726 2.478 RESID 7 (Q): H 8.534 8.534 8.523 0.011 RESID 8 (N): N 119.289 119.289 116.877 2.412 RESID 8 (N): HA 4.645 4.645 4.573 0.072 RESID 8 (N): CA 53.107 53.107 54.604 -1.497 RESID 8 (N): CB 38.519 38.519 38.736 -0.217 RESID 8 (N): H 8.486 8.486 7.861 0.625 RESID 9 (L): N 122.204 122.204 122.516 -0.312 RESID 9 (L): HA 4.291 4.291 4.650 -0.359 RESID 9 (L): CA 54.716 54.716 53.513 1.203 RESID 9 (L): CB 42.397 42.397 42.163 0.234 RESID 9 (L): H 8.145 8.145 7.914 0.231 RESID 10 (A): N 126.188 126.188 128.486 -2.298 RESID 10 (A): HA 4.532 4.532 4.413 0.119 RESID 10 (A): CA 50.337 50.337 50.877 -0.540 RESID 10 (A): CB 17.793 17.793 18.415 -0.622 RESID 10 (A): H 8.324 8.324 8.751 -0.426 RESID 11 (P): HA 4.364 4.364 4.445 -0.081 RESID 11 (P): CA 63.908 63.908 62.785 1.123 RESID 11 (P): CB 31.869 31.869 30.389 1.480 RESID 12 (G): N 108.951 108.951 108.794 0.157 RESID 12 (G): CA 45.221 45.221 45.582 -0.361 RESID 12 (G): H 8.501 8.501 8.307 0.194 RESID 13 (A): N 123.134 123.134 121.883 1.251 RESID 13 (A): HA 4.234 4.234 4.678 -0.444 RESID 13 (A): CA 52.109 52.109 51.267 0.842 RESID 13 (A): CB 19.525 19.525 19.592 -0.067 RESID 13 (A): H 7.957 7.957 8.205 -0.248 RESID 14 (R): N 116.759 116.759 121.003 -4.244 RESID 14 (R): HA 4.119 4.119 4.461 -0.342 RESID 14 (R): CA 53.810 53.810 55.711 -1.901 RESID 14 (R): CB 32.453 32.453 33.579 -1.126 RESID 14 (R): H 7.990 7.990 7.853 0.137 RESID 15 (C): N 123.688 123.688 126.447 -2.759 RESID 15 (C): HA 4.017 4.017 4.801 -0.784 RESID 15 (C): CA 59.110 59.110 58.302 0.808 RESID 15 (C): CB 31.057 31.057 27.138 3.919 RESID 15 (C): H 7.646 7.646 8.657 -1.011 RESID 16 (G): N 117.749 117.749 116.891 0.858 RESID 16 (G): CA 46.785 46.785 46.799 -0.014 RESID 16 (G): H 8.916 8.916 8.920 -0.004 RESID 17 (V): N 122.602 122.602 120.158 2.444 RESID 17 (V): HA 4.014 4.014 3.914 0.100 RESID 17 (V): CA 65.031 65.031 64.603 0.428 RESID 17 (V): CB 32.840 32.840 32.352 0.488 RESID 17 (V): H 8.856 8.856 7.851 1.005 RESID 18 (C): N 115.430 115.430 117.522 -2.092 RESID 18 (C): HA 4.926 4.926 4.698 0.228 RESID 18 (C): CA 58.179 58.179 59.520 -1.341 RESID 18 (C): CB 31.611 31.611 29.756 1.855 RESID 18 (C): H 7.758 7.758 7.978 -0.220 RESID 19 (G): N 113.040 113.040 108.582 4.458 RESID 19 (G): CA 46.357 46.357 45.319 1.038 RESID 19 (G): H 8.029 8.029 8.843 -0.814 RESID 20 (D): N 123.399 123.399 120.877 2.522 RESID 20 (D): HA 5.007 5.007 4.962 0.045 RESID 20 (D): CA 53.514 53.514 53.580 -0.066 RESID 20 (D): CB 44.542 44.542 44.389 0.153 RESID 20 (D): H 8.722 8.722 7.648 1.074 RESID 21 (G): N 111.371 111.371 108.074 3.297 RESID 21 (G): CA 45.107 45.107 44.777 0.330 RESID 21 (G): H 8.667 8.667 8.548 0.119 RESID 22 (T): N 118.220 118.220 116.965 1.255 RESID 22 (T): HA 3.979 3.979 4.290 -0.311 RESID 22 (T): CA 64.367 64.367 63.535 0.832 RESID 22 (T): CB 67.783 67.783 68.858 -1.075 RESID 22 (T): H 8.784 8.784 7.705 1.079 RESID 23 (D): N 127.251 127.251 125.901 1.350 RESID 23 (D): HA 4.301 4.301 4.318 -0.017 RESID 23 (D): CA 55.427 55.427 54.955 0.472 RESID 23 (D): CB 39.039 39.039 40.375 -1.336 RESID 23 (D): H 9.376 9.376 8.948 0.428 RESID 24 (V): N 111.371 111.371 113.654 -2.283 RESID 24 (V): HA 3.560 3.560 4.470 -0.910 RESID 24 (V): CA 61.716 61.716 60.302 1.414 RESID 24 (V): CB 32.292 32.292 32.695 -0.403 RESID 24 (V): H 7.402 7.402 7.998 -0.596 RESID 25 (L): N 123.908 123.908 125.128 -1.220 RESID 25 (L): HA 4.339 4.339 4.498 -0.159 RESID 25 (L): CA 52.522 52.522 54.147 -1.625 RESID 25 (L): CB 42.442 42.442 43.036 -0.594 RESID 25 (L): H 8.328 8.328 8.703 -0.375 RESID 26 (R): N 116.626 116.626 118.711 -2.085 RESID 26 (R): HA 5.101 5.101 5.271 -0.170 RESID 26 (R): CA 52.655 52.655 53.362 -0.707 RESID 26 (R): CB 31.668 31.668 32.177 -0.509 RESID 26 (R): H 7.877 7.877 8.225 -0.348 RESID 27 (C): N 126.328 126.328 123.155 3.173 RESID 27 (C): HA 4.315 4.315 4.921 -0.606 RESID 27 (C): CA 60.398 60.398 58.455 1.943 RESID 27 (C): CB 30.667 30.667 28.228 2.439 RESID 27 (C): H 9.182 9.182 8.513 0.669 RESID 28 (T): N 122.470 122.470 121.829 0.641 RESID 28 (T): HA 4.166 4.166 4.359 -0.193 RESID 28 (T): CA 64.686 64.686 63.749 0.937 RESID 28 (T): CB 69.846 69.846 68.867 0.979 RESID 28 (T): H 8.956 8.956 9.004 -0.048 RESID 29 (H): N 123.908 123.908 118.986 4.922 RESID 29 (H): HA 4.909 4.909 4.658 0.251 RESID 29 (H): CA 58.104 58.104 57.130 0.974 RESID 29 (H): CB 30.545 30.545 31.264 -0.719 RESID 29 (H): H 9.464 9.464 8.253 1.211 RESID 30 (C): N 119.946 119.946 115.189 4.757 RESID 30 (C): HA 4.811 4.811 4.769 0.042 RESID 30 (C): CA 59.090 59.090 56.646 2.444 RESID 30 (C): CB 32.898 32.898 30.505 2.393 RESID 30 (C): H 8.710 8.710 7.793 0.917 RESID 31 (A): N 120.477 120.477 124.623 -4.146 RESID 31 (A): HA 4.284 4.284 4.494 -0.210 RESID 31 (A): CA 54.490 54.490 51.823 2.667 RESID 31 (A): CB 17.418 17.418 18.960 -1.542 RESID 31 (A): H 7.626 7.626 8.341 -0.715 RESID 32 (A): N 125.524 125.524 126.027 -0.503 RESID 32 (A): HA 4.246 4.246 4.585 -0.339 RESID 32 (A): CA 53.840 53.840 52.405 1.435 RESID 32 (A): CB 20.334 20.334 22.240 -1.906 RESID 32 (A): H 9.152 9.152 8.327 0.825 RESID 33 (A): N 123.257 123.257 126.367 -3.110 RESID 33 (A): HA 5.410 5.410 5.649 -0.239 RESID 33 (A): CA 49.806 49.806 50.012 -0.206 RESID 33 (A): CB 19.628 19.628 20.649 -1.021 RESID 33 (A): H 8.490 8.490 8.673 -0.183 RESID 34 (F): N 118.220 118.220 120.193 -1.973 RESID 34 (F): HA 5.074 5.074 4.845 0.229 RESID 34 (F): CA 55.762 55.762 56.796 -1.034 RESID 34 (F): CB 39.222 39.222 41.089 -1.867 RESID 34 (F): H 8.948 8.948 8.044 0.904 RESID 35 (H): N 116.759 116.759 122.078 -5.319 RESID 35 (H): HA 4.886 4.886 4.860 0.026 RESID 35 (H): CA 56.138 56.138 55.176 0.962 RESID 35 (H): CB 32.023 32.023 30.941 1.082 RESID 35 (H): H 7.932 7.932 7.997 -0.065 RESID 36 (W): N 127.649 127.649 127.082 0.567 RESID 36 (W): HA 4.438 4.438 4.580 -0.142 RESID 36 (W): CA 62.373 62.373 62.098 0.275 RESID 36 (W): CB 29.324 29.324 29.799 -0.475 RESID 36 (W): H 9.421 9.421 9.268 0.153 RESID 37 (R): N 113.040 113.040 117.207 -4.167 RESID 37 (R): HA 4.404 4.404 4.244 0.160 RESID 37 (R): CA 57.473 57.473 59.118 -1.645 RESID 37 (R): CB 29.167 29.167 29.769 -0.602 RESID 37 (R): H 9.075 9.075 8.684 0.391 RESID 38 (C): N 116.493 116.493 115.215 1.278 RESID 38 (C): HA 4.218 4.218 4.414 -0.196 RESID 38 (C): CA 62.459 62.459 60.527 1.932 RESID 38 (C): CB 29.676 29.676 26.248 3.428 RESID 38 (C): H 7.169 7.169 8.017 -0.848 RESID 39 (H): N 118.220 118.220 118.053 0.167 RESID 39 (H): HA 4.223 4.223 4.311 -0.088 RESID 39 (H): CA 58.476 58.476 57.932 0.544 RESID 39 (H): CB 35.340 35.340 32.227 3.113 RESID 39 (H): H 7.562 7.562 7.521 0.041 RESID 40 (F): N 117.157 117.157 118.136 -0.979 RESID 40 (F): HA 4.783 4.783 4.645 0.138 RESID 40 (F): CA 52.659 52.659 55.468 -2.809 RESID 40 (F): CB 38.807 38.807 39.088 -0.281 RESID 40 (F): H 8.282 8.282 8.138 0.144 RESID 41 (P): HA 4.487 4.487 4.601 -0.114 RESID 41 (P): CA 63.219 63.219 62.327 0.892 RESID 41 (P): CB 32.215 32.215 32.500 -0.285 RESID 42 (A): N 123.001 123.001 122.198 0.803 RESID 42 (A): HA 4.358 4.358 4.153 0.205 RESID 42 (A): CA 53.013 53.013 54.881 -1.868 RESID 42 (A): CB 18.641 18.641 18.410 0.231 RESID 42 (A): H 8.635 8.635 8.485 0.150 RESID 43 (G): N 108.291 108.291 102.284 6.007 RESID 43 (G): CA 45.466 45.466 45.368 0.098 RESID 43 (G): H 8.529 8.529 8.351 0.178 RESID 44 (T): N 113.961 113.961 118.793 -4.832 RESID 44 (T): HA 4.424 4.424 4.673 -0.249 RESID 44 (T): CA 62.074 62.074 61.828 0.246 RESID 44 (T): CB 70.259 70.259 70.518 -0.259 RESID 44 (T): H 7.971 7.971 7.826 0.145 RESID 45 (S): N 120.467 120.467 120.882 -0.415 RESID 45 (S): HA 4.280 4.280 4.820 -0.540 RESID 45 (S): CA 58.274 58.274 57.785 0.489 RESID 45 (S): CB 63.906 63.906 64.398 -0.492 RESID 45 (S): H 8.644 8.644 8.580 0.064 RESID 46 (R): N 124.196 124.196 123.308 0.888 RESID 46 (R): HA 3.920 3.920 3.873 0.047 RESID 46 (R): CA 53.152 53.152 54.168 -1.016 RESID 46 (R): CB 29.902 29.902 29.426 0.476 RESID 46 (R): H 8.197 8.197 8.277 -0.080 RESID 47 (P): HA 4.298 4.298 4.387 -0.089 RESID 47 (P): CA 62.818 62.818 62.657 0.161 RESID 47 (P): CB 32.186 32.186 32.382 -0.196 RESID 48 (G): N 108.071 108.071 108.574 -0.503 RESID 48 (G): CA 45.679 45.679 45.242 0.437 RESID 48 (G): H 8.492 8.492 8.539 -0.047 RESID 49 (T): N 111.151 111.151 112.703 -1.552 RESID 49 (T): HA 4.377 4.377 4.367 0.010 RESID 49 (T): CA 60.690 60.690 60.575 0.115 RESID 49 (T): CB 70.332 70.332 70.115 0.217 RESID 49 (T): H 7.669 7.669 7.274 0.395 RESID 50 (G): N 110.491 110.491 108.760 1.731 RESID 50 (G): CA 46.181 46.181 44.755 1.427 RESID 50 (G): H 8.459 8.459 8.290 0.169 RESID 51 (L): N 121.407 121.407 124.154 -2.747 RESID 51 (L): HA 4.282 4.282 4.335 -0.053 RESID 51 (L): CA 56.368 56.368 55.152 1.216 RESID 51 (L): CB 42.819 42.819 42.296 0.523 RESID 51 (L): H 8.248 8.248 8.346 -0.098 RESID 52 (R): N 124.997 124.997 125.737 -0.740 RESID 52 (R): HA 5.847 5.847 4.798 1.049 RESID 52 (R): CA 54.131 54.131 54.938 -0.807 RESID 52 (R): CB 34.985 34.985 32.210 2.775 RESID 52 (R): H 8.639 8.639 8.384 0.255 RESID 53 (C): N 120.743 120.743 122.305 -1.562 RESID 53 (C): HA 3.493 3.493 4.641 -1.148 RESID 53 (C): CA 57.204 57.204 57.617 -0.413 RESID 53 (C): CB 30.779 30.779 29.392 1.387 RESID 53 (C): H 8.933 8.933 8.564 0.369 RESID 54 (R): N 121.407 121.407 120.542 0.865 RESID 54 (R): HA 3.810 3.810 4.081 -0.271 RESID 54 (R): CA 59.387 59.387 60.160 -0.773 RESID 54 (R): CB 28.883 28.883 30.244 -1.361 RESID 54 (R): H 10.380 10.380 8.690 1.690 RESID 55 (S): N 117.300 117.300 114.542 2.758 RESID 55 (S): HA 4.258 4.258 4.394 -0.136 RESID 55 (S): CA 61.216 61.216 61.031 0.185 RESID 55 (S): CB 62.830 62.830 62.743 0.087 RESID 55 (S): H 8.228 8.228 8.084 0.144 RESID 56 (C): N 122.602 122.602 120.089 2.513 RESID 56 (C): HA 4.186 4.186 4.250 -0.064 RESID 56 (C): CA 61.242 61.242 61.102 0.140 RESID 56 (C): CB 29.916 29.916 26.256 3.660 RESID 56 (C): H 7.999 7.999 7.827 0.172 RESID 57 (S): N 115.430 115.430 115.107 0.323 RESID 57 (S): HA 4.266 4.266 4.467 -0.201 RESID 57 (S): CA 59.992 59.992 59.960 0.032 RESID 57 (S): CB 63.492 63.492 62.677 0.815 RESID 57 (S): H 7.938 7.938 8.215 -0.277 RESID 58 (G): N 109.391 109.391 110.413 -1.022 RESID 58 (G): CA 45.426 45.426 45.038 0.388 RESID 58 (G): H 8.013 8.013 7.785 0.228 RESID 59 (D): N 120.345 120.345 120.745 -0.400 RESID 59 (D): HA 4.591 4.591 4.815 -0.224 RESID 59 (D): CA 54.292 54.292 53.361 0.931 RESID 59 (D): CB 41.083 41.083 43.136 -2.053 RESID 59 (D): H 8.130 8.130 8.314 -0.184 RESID 60 (V): N 119.548 119.548 122.878 -3.330 RESID 60 (V): HA 4.158 4.158 4.990 -0.832 RESID 60 (V): CA 61.915 61.915 61.361 0.554 RESID 60 (V): CB 32.515 32.515 33.795 -1.280 RESID 60 (V): H 8.072 8.072 8.581 -0.509 RESID 61 (T): N 121.407 121.407 121.886 -0.479 RESID 61 (T): HA 4.509 4.509 4.793 -0.284 RESID 61 (T): CA 59.848 59.848 59.306 0.542 RESID 61 (T): CB 69.602 69.602 69.211 0.391 RESID 61 (T): H 8.335 8.335 8.584 -0.249 RESID 62 (P): HA 4.362 4.362 4.430 -0.068 RESID 62 (P): CA 62.903 62.903 62.712 0.192 RESID 62 (P): CB 31.949 31.949 32.326 -0.377 RESID 63 (A): N 125.923 125.923 127.103 -1.180 RESID 63 (A): HA 4.538 4.538 4.409 0.129 RESID 63 (A): CA 50.268 50.268 51.007 -0.738 RESID 63 (A): CB 17.700 17.700 19.026 -1.326 RESID 63 (A): H 8.368 8.368 8.325 0.043 RESID 64 (P): HA 4.410 4.410 4.435 -0.025 RESID 64 (P): CA 62.897 62.897 62.462 0.435 RESID 64 (P): CB 31.924 31.924 29.970 1.954 RESID 65 (V): N 120.526 120.526 122.759 -2.233 RESID 65 (V): HA 4.073 4.073 4.098 -0.025 RESID 65 (V): CA 62.326 62.326 62.374 -0.048 RESID 65 (V): CB 32.080 32.080 29.932 2.148 RESID 65 (V): H 8.270 8.270 8.316 -0.046 N HA C CA CB H RESID 3 (M): 0.480 -0.188 ----- 0.431 -0.956 0.812 RESID 4 (E): -2.832 -0.077 ----- 0.682 0.108 -0.467 RESID 5 (G): -4.751 ----- ----- -0.734 ----- -0.026 RESID 6 (Q): -2.154 0.171 ----- -2.185 0.239 -0.197 RESID 7 (Q): 3.873 -0.098 ----- 0.855 2.478 0.011 RESID 8 (N): 2.412 0.072 ----- -1.497 -0.217 0.625 RESID 9 (L): -0.312 -0.359 ----- 1.203 0.234 0.231 RESID 10 (A): -2.298 0.119 ----- -0.540 -0.622 -0.426 RESID 11 (P): ----- -0.081 ----- 1.123 1.480 ----- RESID 12 (G): 0.157 ----- ----- -0.361 ----- 0.194 RESID 13 (A): 1.251 -0.444 ----- 0.842 -0.067 -0.248 RESID 14 (R): -4.244 -0.342 ----- -1.901 -1.126 0.137 RESID 15 (C): -2.759 -0.784 ----- 0.808 3.919 -1.011 RESID 16 (G): 0.858 ----- ----- -0.014 ----- -0.004 RESID 17 (V): 2.444 0.100 ----- 0.428 0.488 1.005 RESID 18 (C): -2.092 0.228 ----- -1.341 1.855 -0.220 RESID 19 (G): 4.458 ----- ----- 1.038 ----- -0.814 RESID 20 (D): 2.522 0.045 ----- -0.066 0.153 1.074 RESID 21 (G): 3.297 ----- ----- 0.330 ----- 0.119 RESID 22 (T): 1.255 -0.311 ----- 0.832 -1.075 1.079 RESID 23 (D): 1.350 -0.017 ----- 0.472 -1.336 0.428 RESID 24 (V): -2.283 -0.910 ----- 1.414 -0.403 -0.596 RESID 25 (L): -1.220 -0.159 ----- -1.625 -0.594 -0.375 RESID 26 (R): -2.085 -0.170 ----- -0.707 -0.509 -0.348 RESID 27 (C): 3.173 -0.606 ----- 1.943 2.439 0.669 RESID 28 (T): 0.641 -0.193 ----- 0.937 0.979 -0.048 RESID 29 (H): 4.922 0.251 ----- 0.974 -0.719 1.211 RESID 30 (C): 4.757 0.042 ----- 2.444 2.393 0.917 RESID 31 (A): -4.146 -0.210 ----- 2.667 -1.542 -0.715 RESID 32 (A): -0.503 -0.339 ----- 1.435 -1.906 0.825 RESID 33 (A): -3.110 -0.239 ----- -0.206 -1.021 -0.183 RESID 34 (F): -1.973 0.229 ----- -1.034 -1.867 0.904 RESID 35 (H): -5.319 0.026 ----- 0.962 1.082 -0.065 RESID 36 (W): 0.567 -0.142 ----- 0.275 -0.475 0.153 RESID 37 (R): -4.167 0.160 ----- -1.645 -0.602 0.391 RESID 38 (C): 1.278 -0.196 ----- 1.932 3.428 -0.848 RESID 39 (H): 0.167 -0.088 ----- 0.544 3.113 0.041 RESID 40 (F): -0.979 0.138 ----- -2.809 -0.281 0.144 RESID 41 (P): ----- -0.114 ----- 0.892 -0.285 ----- RESID 42 (A): 0.803 0.205 ----- -1.868 0.231 0.150 RESID 43 (G): 6.007 ----- ----- 0.098 ----- 0.178 RESID 44 (T): -4.832 -0.249 ----- 0.246 -0.259 0.145 RESID 45 (S): -0.415 -0.540 ----- 0.489 -0.492 0.064 RESID 46 (R): 0.888 0.047 ----- -1.016 0.476 -0.080 RESID 47 (P): ----- -0.089 ----- 0.161 -0.196 ----- RESID 48 (G): -0.503 ----- ----- 0.437 ----- -0.047 RESID 49 (T): -1.552 0.010 ----- 0.115 0.217 0.395 RESID 50 (G): 1.731 ----- ----- 1.427 ----- 0.169 RESID 51 (L): -2.747 -0.053 ----- 1.216 0.523 -0.098 RESID 52 (R): -0.740 1.049 ----- -0.807 2.775 0.255 RESID 53 (C): -1.562 -1.148 ----- -0.413 1.387 0.369 RESID 54 (R): 0.865 -0.271 ----- -0.773 -1.361 1.690 RESID 55 (S): 2.758 -0.136 ----- 0.185 0.087 0.144 RESID 56 (C): 2.513 -0.064 ----- 0.140 3.660 0.172 RESID 57 (S): 0.323 -0.201 ----- 0.032 0.815 -0.277 RESID 58 (G): -1.022 ----- ----- 0.388 ----- 0.228 RESID 59 (D): -0.400 -0.224 ----- 0.931 -2.053 -0.184 RESID 60 (V): -3.330 -0.832 ----- 0.554 -1.280 -0.509 RESID 61 (T): -0.479 -0.284 ----- 0.542 0.391 -0.249 RESID 62 (P): ----- -0.068 ----- 0.192 -0.377 ----- RESID 63 (A): -1.180 0.129 ----- -0.738 -1.326 0.043 RESID 64 (P): ----- -0.025 ----- 0.435 1.954 ----- RESID 65 (V): -2.233 -0.025 ----- -0.048 2.148 -0.046 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 59 Average Difference: 0.188 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 72 Average Difference: 0.088 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 64 Average Difference: -0.155 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 55 Average Difference: -0.292 +/- 1.485 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 59 Average Difference: -0.126 +/- 0.533 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 125.264 -1.576 RESID 2 (A): HA 4.298 4.298 4.815 -0.517 RESID 2 (A): CA 52.710 52.710 52.314 0.396 RESID 2 (A): CB 19.235 19.235 19.763 -0.528 RESID 2 (A): H 8.653 8.653 8.323 0.330 RESID 3 (M): N 119.289 119.289 122.392 -3.103 RESID 3 (M): HA 4.426 4.426 4.416 0.010 RESID 3 (M): CA 55.430 55.430 57.288 -1.858 RESID 3 (M): CB 32.532 32.532 33.539 -1.007 RESID 3 (M): H 8.545 8.545 8.651 -0.106 RESID 4 (E): N 122.149 122.149 118.244 3.905 RESID 4 (E): HA 4.244 4.244 4.273 -0.029 RESID 4 (E): CA 57.031 57.031 57.166 -0.135 RESID 4 (E): CB 30.006 30.006 29.463 0.543 RESID 4 (E): H 8.440 8.440 8.312 0.128 RESID 5 (G): N 110.051 110.051 108.339 1.712 RESID 5 (G): CA 45.408 45.408 44.928 0.479 RESID 5 (G): H 8.500 8.500 8.018 0.482 RESID 6 (Q): N 119.509 119.509 119.114 0.395 RESID 6 (Q): HA 4.286 4.286 4.252 0.034 RESID 6 (Q): CA 56.000 56.000 55.720 0.280 RESID 6 (Q): CB 29.208 29.208 29.480 -0.272 RESID 6 (Q): H 8.242 8.242 8.248 -0.006 RESID 7 (Q): N 121.049 121.049 120.407 0.642 RESID 7 (Q): HA 4.261 4.261 4.254 0.007 RESID 7 (Q): CA 56.104 56.104 55.916 0.188 RESID 7 (Q): CB 29.204 29.204 28.163 1.041 RESID 7 (Q): H 8.534 8.534 8.098 0.436 RESID 8 (N): N 119.289 119.289 121.767 -2.478 RESID 8 (N): HA 4.645 4.645 4.664 -0.019 RESID 8 (N): CA 53.107 53.107 53.212 -0.105 RESID 8 (N): CB 38.519 38.519 38.891 -0.372 RESID 8 (N): H 8.486 8.486 8.413 0.073 RESID 9 (L): N 122.204 122.204 121.967 0.237 RESID 9 (L): HA 4.291 4.291 4.461 -0.170 RESID 9 (L): CA 54.716 54.716 54.594 0.122 RESID 9 (L): CB 42.397 42.397 43.201 -0.804 RESID 9 (L): H 8.145 8.145 7.453 0.692 RESID 10 (A): N 126.188 126.188 129.692 -3.504 RESID 10 (A): HA 4.532 4.532 4.515 0.017 RESID 10 (A): CA 50.337 50.337 50.591 -0.254 RESID 10 (A): CB 17.793 17.793 18.594 -0.801 RESID 10 (A): H 8.324 8.324 8.384 -0.060 RESID 11 (P): HA 4.364 4.364 4.424 -0.060 RESID 11 (P): CA 63.908 63.908 62.712 1.196 RESID 11 (P): CB 31.869 31.869 30.056 1.812 RESID 12 (G): N 108.951 108.951 110.099 -1.148 RESID 12 (G): CA 45.221 45.221 45.870 -0.649 RESID 12 (G): H 8.501 8.501 8.564 -0.063 RESID 13 (A): N 123.134 123.134 128.634 -5.500 RESID 13 (A): HA 4.234 4.234 4.397 -0.163 RESID 13 (A): CA 52.109 52.109 51.699 0.410 RESID 13 (A): CB 19.525 19.525 17.913 1.613 RESID 13 (A): H 7.957 7.957 7.980 -0.023 RESID 14 (R): N 116.759 116.759 121.281 -4.522 RESID 14 (R): HA 4.119 4.119 4.410 -0.291 RESID 14 (R): CA 53.810 53.810 55.914 -2.104 RESID 14 (R): CB 32.453 32.453 34.018 -1.565 RESID 14 (R): H 7.990 7.990 7.749 0.241 RESID 15 (C): N 123.688 123.688 125.879 -2.191 RESID 15 (C): HA 4.017 4.017 4.781 -0.764 RESID 15 (C): CA 59.110 59.110 58.540 0.570 RESID 15 (C): CB 31.057 31.057 26.704 4.353 RESID 15 (C): H 7.646 7.646 8.622 -0.976 RESID 16 (G): N 117.749 117.749 116.007 1.742 RESID 16 (G): CA 46.785 46.785 46.299 0.486 RESID 16 (G): H 8.916 8.916 8.955 -0.039 RESID 17 (V): N 122.602 122.602 119.795 2.807 RESID 17 (V): HA 4.014 4.014 3.911 0.103 RESID 17 (V): CA 65.031 65.031 64.386 0.645 RESID 17 (V): CB 32.840 32.840 32.123 0.717 RESID 17 (V): H 8.856 8.856 7.964 0.892 RESID 18 (C): N 115.430 115.430 113.114 2.316 RESID 18 (C): HA 4.926 4.926 4.808 0.118 RESID 18 (C): CA 58.179 58.179 58.847 -0.668 RESID 18 (C): CB 31.611 31.611 30.375 1.236 RESID 18 (C): H 7.758 7.758 7.790 -0.032 RESID 19 (G): N 113.040 113.040 111.021 2.019 RESID 19 (G): CA 46.357 46.357 45.064 1.293 RESID 19 (G): H 8.029 8.029 8.493 -0.464 RESID 20 (D): N 123.399 123.399 121.602 1.797 RESID 20 (D): HA 5.007 5.007 5.008 -0.001 RESID 20 (D): CA 53.514 53.514 54.247 -0.733 RESID 20 (D): CB 44.542 44.542 43.008 1.534 RESID 20 (D): H 8.722 8.722 7.599 1.123 RESID 21 (G): N 111.371 111.371 108.331 3.040 RESID 21 (G): CA 45.107 45.107 45.137 -0.030 RESID 21 (G): H 8.667 8.667 8.588 0.079 RESID 22 (T): N 118.220 118.220 116.319 1.901 RESID 22 (T): HA 3.979 3.979 4.259 -0.280 RESID 22 (T): CA 64.367 64.367 63.777 0.590 RESID 22 (T): CB 67.783 67.783 69.065 -1.282 RESID 22 (T): H 8.784 8.784 7.613 1.171 RESID 23 (D): N 127.251 127.251 122.986 4.265 RESID 23 (D): HA 4.301 4.301 4.228 0.073 RESID 23 (D): CA 55.427 55.427 55.313 0.114 RESID 23 (D): CB 39.039 39.039 40.092 -1.053 RESID 23 (D): H 9.376 9.376 8.792 0.584 RESID 24 (V): N 111.371 111.371 117.319 -5.948 RESID 24 (V): HA 3.560 3.560 4.564 -1.004 RESID 24 (V): CA 61.716 61.716 61.025 0.691 RESID 24 (V): CB 32.292 32.292 33.490 -1.198 RESID 24 (V): H 7.402 7.402 7.891 -0.489 RESID 25 (L): N 123.908 123.908 126.663 -2.755 RESID 25 (L): HA 4.339 4.339 4.582 -0.243 RESID 25 (L): CA 52.522 52.522 53.407 -0.885 RESID 25 (L): CB 42.442 42.442 43.438 -0.995 RESID 25 (L): H 8.328 8.328 8.670 -0.342 RESID 26 (R): N 116.626 116.626 119.656 -3.030 RESID 26 (R): HA 5.101 5.101 5.395 -0.294 RESID 26 (R): CA 52.655 52.655 54.378 -1.723 RESID 26 (R): CB 31.668 31.668 32.295 -0.627 RESID 26 (R): H 7.877 7.877 8.331 -0.454 RESID 27 (C): N 126.328 126.328 125.548 0.780 RESID 27 (C): HA 4.315 4.315 4.942 -0.627 RESID 27 (C): CA 60.398 60.398 58.581 1.817 RESID 27 (C): CB 30.667 30.667 28.950 1.717 RESID 27 (C): H 9.182 9.182 8.390 0.792 RESID 28 (T): N 122.470 122.470 120.525 1.945 RESID 28 (T): HA 4.166 4.166 4.348 -0.182 RESID 28 (T): CA 64.686 64.686 64.118 0.568 RESID 28 (T): CB 69.846 69.846 69.376 0.469 RESID 28 (T): H 8.956 8.956 9.175 -0.219 RESID 29 (H): N 123.908 123.908 118.676 5.232 RESID 29 (H): HA 4.909 4.909 4.753 0.156 RESID 29 (H): CA 58.104 58.104 57.086 1.018 RESID 29 (H): CB 30.545 30.545 31.456 -0.911 RESID 29 (H): H 9.464 9.464 8.265 1.199 RESID 30 (C): N 119.946 119.946 116.917 3.029 RESID 30 (C): HA 4.811 4.811 4.776 0.035 RESID 30 (C): CA 59.090 59.090 56.832 2.258 RESID 30 (C): CB 32.898 32.898 30.791 2.107 RESID 30 (C): H 8.710 8.710 7.702 1.008 RESID 31 (A): N 120.477 120.477 124.113 -3.636 RESID 31 (A): HA 4.284 4.284 4.511 -0.227 RESID 31 (A): CA 54.490 54.490 51.930 2.560 RESID 31 (A): CB 17.418 17.418 18.940 -1.522 RESID 31 (A): H 7.626 7.626 8.458 -0.832 RESID 32 (A): N 125.524 125.524 126.216 -0.692 RESID 32 (A): HA 4.246 4.246 4.489 -0.243 RESID 32 (A): CA 53.840 53.840 52.697 1.143 RESID 32 (A): CB 20.334 20.334 21.555 -1.221 RESID 32 (A): H 9.152 9.152 8.300 0.852 RESID 33 (A): N 123.257 123.257 128.049 -4.792 RESID 33 (A): HA 5.410 5.410 5.817 -0.407 RESID 33 (A): CA 49.806 49.806 50.212 -0.406 RESID 33 (A): CB 19.628 19.628 20.074 -0.446 RESID 33 (A): H 8.490 8.490 8.845 -0.355 RESID 34 (F): N 118.220 118.220 119.887 -1.667 RESID 34 (F): HA 5.074 5.074 4.854 0.220 RESID 34 (F): CA 55.762 55.762 56.274 -0.512 RESID 34 (F): CB 39.222 39.222 40.769 -1.547 RESID 34 (F): H 8.948 8.948 8.483 0.465 RESID 35 (H): N 116.759 116.759 119.339 -2.580 RESID 35 (H): HA 4.886 4.886 4.925 -0.039 RESID 35 (H): CA 56.138 56.138 54.395 1.744 RESID 35 (H): CB 32.023 32.023 32.583 -0.560 RESID 35 (H): H 7.932 7.932 8.085 -0.153 RESID 36 (W): N 127.649 127.649 126.385 1.264 RESID 36 (W): HA 4.438 4.438 4.697 -0.259 RESID 36 (W): CA 62.373 62.373 62.162 0.211 RESID 36 (W): CB 29.324 29.324 29.958 -0.634 RESID 36 (W): H 9.421 9.421 9.140 0.281 RESID 37 (R): N 113.040 113.040 117.593 -4.553 RESID 37 (R): HA 4.404 4.404 4.204 0.200 RESID 37 (R): CA 57.473 57.473 59.539 -2.066 RESID 37 (R): CB 29.167 29.167 29.741 -0.574 RESID 37 (R): H 9.075 9.075 8.677 0.398 RESID 38 (C): N 116.493 116.493 115.134 1.359 RESID 38 (C): HA 4.218 4.218 4.449 -0.231 RESID 38 (C): CA 62.459 62.459 60.417 2.042 RESID 38 (C): CB 29.676 29.676 26.197 3.479 RESID 38 (C): H 7.169 7.169 7.691 -0.522 RESID 39 (H): N 118.220 118.220 116.721 1.499 RESID 39 (H): HA 4.223 4.223 4.281 -0.058 RESID 39 (H): CA 58.476 58.476 57.888 0.588 RESID 39 (H): CB 35.340 35.340 31.139 4.201 RESID 39 (H): H 7.562 7.562 7.783 -0.221 RESID 40 (F): N 117.157 117.157 116.596 0.561 RESID 40 (F): HA 4.783 4.783 4.875 -0.092 RESID 40 (F): CA 52.659 52.659 54.951 -2.292 RESID 40 (F): CB 38.807 38.807 38.360 0.447 RESID 40 (F): H 8.282 8.282 8.170 0.112 RESID 41 (P): HA 4.487 4.487 4.588 -0.101 RESID 41 (P): CA 63.219 63.219 63.536 -0.317 RESID 41 (P): CB 32.215 32.215 31.332 0.882 RESID 42 (A): N 123.001 123.001 121.048 1.953 RESID 42 (A): HA 4.358 4.358 4.378 -0.020 RESID 42 (A): CA 53.013 53.013 51.849 1.164 RESID 42 (A): CB 18.641 18.641 18.775 -0.134 RESID 42 (A): H 8.635 8.635 8.163 0.472 RESID 43 (G): N 108.291 108.291 108.092 0.199 RESID 43 (G): CA 45.466 45.466 44.841 0.625 RESID 43 (G): H 8.529 8.529 7.838 0.691 RESID 44 (T): N 113.961 113.961 116.357 -2.396 RESID 44 (T): HA 4.424 4.424 4.377 0.047 RESID 44 (T): CA 62.074 62.074 63.175 -1.101 RESID 44 (T): CB 70.259 70.259 69.564 0.695 RESID 44 (T): H 7.971 7.971 7.713 0.258 RESID 45 (S): N 120.467 120.467 120.824 -0.357 RESID 45 (S): HA 4.280 4.280 4.575 -0.295 RESID 45 (S): CA 58.274 58.274 58.072 0.202 RESID 45 (S): CB 63.906 63.906 63.594 0.312 RESID 45 (S): H 8.644 8.644 8.554 0.090 RESID 46 (R): N 124.196 124.196 127.034 -2.838 RESID 46 (R): HA 3.920 3.920 2.974 0.946 RESID 46 (R): CA 53.152 53.152 54.081 -0.929 RESID 46 (R): CB 29.902 29.902 30.028 -0.126 RESID 46 (R): H 8.197 8.197 8.351 -0.154 RESID 47 (P): HA 4.298 4.298 4.384 -0.086 RESID 47 (P): CA 62.818 62.818 62.383 0.435 RESID 47 (P): CB 32.186 32.186 32.279 -0.092 RESID 48 (G): N 108.071 108.071 107.868 0.203 RESID 48 (G): CA 45.679 45.679 45.550 0.130 RESID 48 (G): H 8.492 8.492 8.572 -0.080 RESID 49 (T): N 111.151 111.151 112.267 -1.116 RESID 49 (T): HA 4.377 4.377 4.425 -0.048 RESID 49 (T): CA 60.690 60.690 60.741 -0.051 RESID 49 (T): CB 70.332 70.332 69.197 1.135 RESID 49 (T): H 7.669 7.669 7.733 -0.064 RESID 50 (G): N 110.491 110.491 109.039 1.452 RESID 50 (G): CA 46.181 46.181 44.708 1.473 RESID 50 (G): H 8.459 8.459 7.242 1.217 RESID 51 (L): N 121.407 121.407 124.056 -2.649 RESID 51 (L): HA 4.282 4.282 4.555 -0.273 RESID 51 (L): CA 56.368 56.368 54.088 2.280 RESID 51 (L): CB 42.819 42.819 43.057 -0.238 RESID 51 (L): H 8.248 8.248 8.506 -0.258 RESID 52 (R): N 124.997 124.997 125.690 -0.693 RESID 52 (R): HA 5.847 5.847 4.950 0.897 RESID 52 (R): CA 54.131 54.131 55.356 -1.225 RESID 52 (R): CB 34.985 34.985 33.465 1.520 RESID 52 (R): H 8.639 8.639 8.629 0.010 RESID 53 (C): N 120.743 120.743 120.214 0.529 RESID 53 (C): HA 3.493 3.493 4.640 -1.147 RESID 53 (C): CA 57.204 57.204 56.237 0.967 RESID 53 (C): CB 30.779 30.779 29.826 0.953 RESID 53 (C): H 8.933 8.933 8.732 0.201 RESID 54 (R): N 121.407 121.407 119.598 1.809 RESID 54 (R): HA 3.810 3.810 3.965 -0.155 RESID 54 (R): CA 59.387 59.387 59.527 -0.140 RESID 54 (R): CB 28.883 28.883 29.787 -0.904 RESID 54 (R): H 10.380 10.380 8.508 1.872 RESID 55 (S): N 117.300 117.300 115.282 2.018 RESID 55 (S): HA 4.258 4.258 4.265 -0.007 RESID 55 (S): CA 61.216 61.216 61.514 -0.298 RESID 55 (S): CB 62.830 62.830 63.200 -0.370 RESID 55 (S): H 8.228 8.228 8.244 -0.016 RESID 56 (C): N 122.602 122.602 116.944 5.658 RESID 56 (C): HA 4.186 4.186 4.603 -0.417 RESID 56 (C): CA 61.242 61.242 58.732 2.510 RESID 56 (C): CB 29.916 29.916 26.596 3.321 RESID 56 (C): H 7.999 7.999 8.125 -0.126 RESID 57 (S): N 115.430 115.430 116.552 -1.122 RESID 57 (S): HA 4.266 4.266 4.541 -0.275 RESID 57 (S): CA 59.992 59.992 58.490 1.502 RESID 57 (S): CB 63.492 63.492 62.805 0.687 RESID 57 (S): H 7.938 7.938 8.024 -0.086 RESID 58 (G): N 109.391 109.391 109.656 -0.265 RESID 58 (G): CA 45.426 45.426 45.470 -0.044 RESID 58 (G): H 8.013 8.013 7.523 0.490 RESID 59 (D): N 120.345 120.345 123.424 -3.079 RESID 59 (D): HA 4.591 4.591 4.743 -0.152 RESID 59 (D): CA 54.292 54.292 54.258 0.034 RESID 59 (D): CB 41.083 41.083 40.186 0.897 RESID 59 (D): H 8.130 8.130 8.471 -0.341 RESID 60 (V): N 119.548 119.548 122.883 -3.335 RESID 60 (V): HA 4.158 4.158 4.201 -0.043 RESID 60 (V): CA 61.915 61.915 62.125 -0.210 RESID 60 (V): CB 32.515 32.515 32.510 0.005 RESID 60 (V): H 8.072 8.072 7.772 0.300 RESID 61 (T): N 121.407 121.407 123.803 -2.396 RESID 61 (T): HA 4.509 4.509 4.537 -0.028 RESID 61 (T): CA 59.848 59.848 59.985 -0.137 RESID 61 (T): CB 69.602 69.602 69.526 0.076 RESID 61 (T): H 8.335 8.335 8.498 -0.163 RESID 62 (P): HA 4.362 4.362 4.443 -0.081 RESID 62 (P): CA 62.903 62.903 62.554 0.349 RESID 62 (P): CB 31.949 31.949 32.063 -0.114 RESID 63 (A): N 125.923 125.923 126.537 -0.614 RESID 63 (A): HA 4.538 4.538 4.365 0.173 RESID 63 (A): CA 50.268 50.268 50.727 -0.459 RESID 63 (A): CB 17.700 17.700 18.939 -1.239 RESID 63 (A): H 8.368 8.368 8.263 0.105 RESID 64 (P): HA 4.410 4.410 4.314 0.096 RESID 64 (P): CA 62.897 62.897 62.952 -0.055 RESID 64 (P): CB 31.924 31.924 31.090 0.834 RESID 65 (V): N 120.526 120.526 123.659 -3.133 RESID 65 (V): HA 4.073 4.073 4.307 -0.234 RESID 65 (V): CA 62.326 62.326 61.709 0.617 RESID 65 (V): CB 32.080 32.080 34.111 -2.031 RESID 65 (V): H 8.270 8.270 8.148 0.122 N HA C CA CB H RESID 3 (M): -3.103 0.010 ----- -1.858 -1.007 -0.106 RESID 4 (E): 3.905 -0.029 ----- -0.135 0.543 0.128 RESID 5 (G): 1.712 ----- ----- 0.479 ----- 0.482 RESID 6 (Q): 0.395 0.034 ----- 0.280 -0.272 -0.006 RESID 7 (Q): 0.642 0.007 ----- 0.188 1.041 0.436 RESID 8 (N): -2.478 -0.019 ----- -0.105 -0.372 0.073 RESID 9 (L): 0.237 -0.170 ----- 0.122 -0.804 0.692 RESID 10 (A): -3.504 0.017 ----- -0.254 -0.801 -0.060 RESID 11 (P): ----- -0.060 ----- 1.196 1.812 ----- RESID 12 (G): -1.148 ----- ----- -0.649 ----- -0.063 RESID 13 (A): -5.500 -0.163 ----- 0.410 1.613 -0.023 RESID 14 (R): -4.522 -0.291 ----- -2.104 -1.565 0.241 RESID 15 (C): -2.191 -0.764 ----- 0.570 4.353 -0.976 RESID 16 (G): 1.742 ----- ----- 0.486 ----- -0.039 RESID 17 (V): 2.807 0.103 ----- 0.645 0.717 0.892 RESID 18 (C): 2.316 0.118 ----- -0.668 1.236 -0.032 RESID 19 (G): 2.019 ----- ----- 1.293 ----- -0.464 RESID 20 (D): 1.797 -0.001 ----- -0.733 1.534 1.123 RESID 21 (G): 3.040 ----- ----- -0.030 ----- 0.079 RESID 22 (T): 1.901 -0.280 ----- 0.590 -1.282 1.171 RESID 23 (D): 4.265 0.073 ----- 0.114 -1.053 0.584 RESID 24 (V): -5.948 -1.004 ----- 0.691 -1.198 -0.489 RESID 25 (L): -2.755 -0.243 ----- -0.885 -0.995 -0.342 RESID 26 (R): -3.030 -0.294 ----- -1.723 -0.627 -0.454 RESID 27 (C): 0.780 -0.627 ----- 1.817 1.717 0.792 RESID 28 (T): 1.945 -0.182 ----- 0.568 0.469 -0.219 RESID 29 (H): 5.232 0.156 ----- 1.018 -0.911 1.199 RESID 30 (C): 3.029 0.035 ----- 2.258 2.107 1.008 RESID 31 (A): -3.636 -0.227 ----- 2.560 -1.522 -0.832 RESID 32 (A): -0.692 -0.243 ----- 1.143 -1.221 0.852 RESID 33 (A): -4.792 -0.407 ----- -0.406 -0.446 -0.355 RESID 34 (F): -1.667 0.220 ----- -0.512 -1.547 0.465 RESID 35 (H): -2.580 -0.039 ----- 1.744 -0.560 -0.153 RESID 36 (W): 1.264 -0.259 ----- 0.211 -0.634 0.281 RESID 37 (R): -4.553 0.200 ----- -2.066 -0.574 0.398 RESID 38 (C): 1.359 -0.231 ----- 2.042 3.479 -0.522 RESID 39 (H): 1.499 -0.058 ----- 0.588 4.201 -0.221 RESID 40 (F): 0.561 -0.092 ----- -2.292 0.447 0.112 RESID 41 (P): ----- -0.101 ----- -0.317 0.882 ----- RESID 42 (A): 1.953 -0.020 ----- 1.164 -0.134 0.472 RESID 43 (G): 0.199 ----- ----- 0.625 ----- 0.691 RESID 44 (T): -2.396 0.047 ----- -1.101 0.695 0.258 RESID 45 (S): -0.357 -0.295 ----- 0.202 0.312 0.090 RESID 46 (R): -2.838 0.946 ----- -0.929 -0.126 -0.154 RESID 47 (P): ----- -0.086 ----- 0.435 -0.092 ----- RESID 48 (G): 0.203 ----- ----- 0.130 ----- -0.080 RESID 49 (T): -1.116 -0.048 ----- -0.051 1.135 -0.064 RESID 50 (G): 1.452 ----- ----- 1.473 ----- 1.217 RESID 51 (L): -2.649 -0.273 ----- 2.280 -0.238 -0.258 RESID 52 (R): -0.693 0.897 ----- -1.225 1.520 0.010 RESID 53 (C): 0.529 -1.147 ----- 0.967 0.953 0.201 RESID 54 (R): 1.809 -0.155 ----- -0.140 -0.904 1.872 RESID 55 (S): 2.018 -0.007 ----- -0.298 -0.370 -0.016 RESID 56 (C): 5.658 -0.417 ----- 2.510 3.321 -0.126 RESID 57 (S): -1.122 -0.275 ----- 1.502 0.687 -0.086 RESID 58 (G): -0.265 ----- ----- -0.044 ----- 0.490 RESID 59 (D): -3.079 -0.152 ----- 0.034 0.897 -0.341 RESID 60 (V): -3.335 -0.043 ----- -0.210 0.005 0.300 RESID 61 (T): -2.396 -0.028 ----- -0.137 0.076 -0.163 RESID 62 (P): ----- -0.081 ----- 0.349 -0.114 ----- RESID 63 (A): -0.614 0.173 ----- -0.459 -1.239 0.105 RESID 64 (P): ----- 0.096 ----- -0.055 0.834 ----- RESID 65 (V): -3.133 -0.234 ----- 0.617 -2.031 0.122 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 59 Average Difference: 0.363 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 72 Average Difference: 0.069 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 64 Average Difference: -0.224 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 55 Average Difference: -0.244 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 59 Average Difference: -0.178 +/- 0.536 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.856 1.832 RESID 2 (A): HA 4.298 4.298 4.386 -0.088 RESID 2 (A): CA 52.710 52.710 53.442 -0.732 RESID 2 (A): CB 19.235 19.235 19.214 0.021 RESID 2 (A): H 8.653 8.653 8.261 0.392 RESID 3 (M): N 119.289 119.289 119.355 -0.066 RESID 3 (M): HA 4.426 4.426 4.628 -0.202 RESID 3 (M): CA 55.430 55.430 54.493 0.937 RESID 3 (M): CB 32.532 32.532 30.560 1.972 RESID 3 (M): H 8.545 8.545 7.931 0.614 RESID 4 (E): N 122.149 122.149 122.333 -0.184 RESID 4 (E): HA 4.244 4.244 4.338 -0.094 RESID 4 (E): CA 57.031 57.031 56.531 0.500 RESID 4 (E): CB 30.006 30.006 30.111 -0.105 RESID 4 (E): H 8.440 8.440 8.285 0.155 RESID 5 (G): N 110.051 110.051 108.071 1.980 RESID 5 (G): CA 45.408 45.408 44.883 0.525 RESID 5 (G): H 8.500 8.500 8.120 0.380 RESID 6 (Q): N 119.509 119.509 124.274 -4.765 RESID 6 (Q): HA 4.286 4.286 4.065 0.221 RESID 6 (Q): CA 56.000 56.000 56.378 -0.378 RESID 6 (Q): CB 29.208 29.208 28.906 0.302 RESID 6 (Q): H 8.242 8.242 8.542 -0.300 RESID 7 (Q): N 121.049 121.049 119.790 1.259 RESID 7 (Q): HA 4.261 4.261 4.175 0.086 RESID 7 (Q): CA 56.104 56.104 55.918 0.186 RESID 7 (Q): CB 29.204 29.204 27.621 1.583 RESID 7 (Q): H 8.534 8.534 8.475 0.059 RESID 8 (N): N 119.289 119.289 118.319 0.970 RESID 8 (N): HA 4.645 4.645 4.651 -0.006 RESID 8 (N): CA 53.107 53.107 53.022 0.085 RESID 8 (N): CB 38.519 38.519 39.033 -0.514 RESID 8 (N): H 8.486 8.486 8.379 0.107 RESID 9 (L): N 122.204 122.204 124.345 -2.141 RESID 9 (L): HA 4.291 4.291 4.531 -0.240 RESID 9 (L): CA 54.716 54.716 54.144 0.572 RESID 9 (L): CB 42.397 42.397 40.319 2.078 RESID 9 (L): H 8.145 8.145 8.634 -0.489 RESID 10 (A): N 126.188 126.188 127.045 -0.857 RESID 10 (A): HA 4.532 4.532 4.647 -0.115 RESID 10 (A): CA 50.337 50.337 50.446 -0.109 RESID 10 (A): CB 17.793 17.793 18.953 -1.159 RESID 10 (A): H 8.324 8.324 7.788 0.536 RESID 11 (P): HA 4.364 4.364 4.340 0.024 RESID 11 (P): CA 63.908 63.908 63.301 0.607 RESID 11 (P): CB 31.869 31.869 32.200 -0.331 RESID 12 (G): N 108.951 108.951 106.208 2.743 RESID 12 (G): CA 45.221 45.221 44.283 0.938 RESID 12 (G): H 8.501 8.501 7.841 0.660 RESID 13 (A): N 123.134 123.134 124.243 -1.109 RESID 13 (A): HA 4.234 4.234 4.507 -0.273 RESID 13 (A): CA 52.109 52.109 50.906 1.203 RESID 13 (A): CB 19.525 19.525 18.468 1.058 RESID 13 (A): H 7.957 7.957 8.395 -0.438 RESID 14 (R): N 116.759 116.759 121.624 -4.865 RESID 14 (R): HA 4.119 4.119 4.607 -0.488 RESID 14 (R): CA 53.810 53.810 55.141 -1.331 RESID 14 (R): CB 32.453 32.453 33.898 -1.445 RESID 14 (R): H 7.990 7.990 8.100 -0.110 RESID 15 (C): N 123.688 123.688 126.178 -2.490 RESID 15 (C): HA 4.017 4.017 4.778 -0.761 RESID 15 (C): CA 59.110 59.110 58.481 0.629 RESID 15 (C): CB 31.057 31.057 27.182 3.875 RESID 15 (C): H 7.646 7.646 8.613 -0.967 RESID 16 (G): N 117.749 117.749 116.820 0.929 RESID 16 (G): CA 46.785 46.785 47.041 -0.256 RESID 16 (G): H 8.916 8.916 9.134 -0.218 RESID 17 (V): N 122.602 122.602 120.490 2.112 RESID 17 (V): HA 4.014 4.014 4.029 -0.015 RESID 17 (V): CA 65.031 65.031 64.681 0.350 RESID 17 (V): CB 32.840 32.840 32.292 0.548 RESID 17 (V): H 8.856 8.856 7.814 1.042 RESID 18 (C): N 115.430 115.430 117.668 -2.238 RESID 18 (C): HA 4.926 4.926 4.770 0.156 RESID 18 (C): CA 58.179 58.179 59.286 -1.107 RESID 18 (C): CB 31.611 31.611 29.164 2.447 RESID 18 (C): H 7.758 7.758 7.975 -0.217 RESID 19 (G): N 113.040 113.040 110.427 2.613 RESID 19 (G): CA 46.357 46.357 45.735 0.622 RESID 19 (G): H 8.029 8.029 8.714 -0.685 RESID 20 (D): N 123.399 123.399 119.108 4.291 RESID 20 (D): HA 5.007 5.007 4.836 0.171 RESID 20 (D): CA 53.514 53.514 52.950 0.564 RESID 20 (D): CB 44.542 44.542 44.170 0.372 RESID 20 (D): H 8.722 8.722 7.463 1.259 RESID 21 (G): N 111.371 111.371 110.009 1.362 RESID 21 (G): CA 45.107 45.107 44.190 0.917 RESID 21 (G): H 8.667 8.667 8.738 -0.071 RESID 22 (T): N 118.220 118.220 119.375 -1.155 RESID 22 (T): HA 3.979 3.979 4.234 -0.255 RESID 22 (T): CA 64.367 64.367 63.727 0.640 RESID 22 (T): CB 67.783 67.783 69.116 -1.333 RESID 22 (T): H 8.784 8.784 8.769 0.015 RESID 23 (D): N 127.251 127.251 123.372 3.879 RESID 23 (D): HA 4.301 4.301 4.292 0.009 RESID 23 (D): CA 55.427 55.427 54.933 0.494 RESID 23 (D): CB 39.039 39.039 39.456 -0.417 RESID 23 (D): H 9.376 9.376 8.973 0.403 RESID 24 (V): N 111.371 111.371 117.537 -6.166 RESID 24 (V): HA 3.560 3.560 4.172 -0.612 RESID 24 (V): CA 61.716 61.716 61.264 0.452 RESID 24 (V): CB 32.292 32.292 33.109 -0.817 RESID 24 (V): H 7.402 7.402 7.878 -0.476 RESID 25 (L): N 123.908 123.908 128.960 -5.052 RESID 25 (L): HA 4.339 4.339 4.433 -0.094 RESID 25 (L): CA 52.522 52.522 54.278 -1.756 RESID 25 (L): CB 42.442 42.442 42.480 -0.038 RESID 25 (L): H 8.328 8.328 8.759 -0.431 RESID 26 (R): N 116.626 116.626 119.502 -2.876 RESID 26 (R): HA 5.101 5.101 5.376 -0.275 RESID 26 (R): CA 52.655 52.655 53.377 -0.722 RESID 26 (R): CB 31.668 31.668 32.083 -0.415 RESID 26 (R): H 7.877 7.877 8.037 -0.160 RESID 27 (C): N 126.328 126.328 122.397 3.931 RESID 27 (C): HA 4.315 4.315 4.855 -0.540 RESID 27 (C): CA 60.398 60.398 58.384 2.014 RESID 27 (C): CB 30.667 30.667 28.251 2.416 RESID 27 (C): H 9.182 9.182 8.496 0.686 RESID 28 (T): N 122.470 122.470 121.497 0.973 RESID 28 (T): HA 4.166 4.166 4.313 -0.147 RESID 28 (T): CA 64.686 64.686 63.908 0.778 RESID 28 (T): CB 69.846 69.846 69.248 0.598 RESID 28 (T): H 8.956 8.956 9.076 -0.120 RESID 29 (H): N 123.908 123.908 119.059 4.849 RESID 29 (H): HA 4.909 4.909 4.636 0.273 RESID 29 (H): CA 58.104 58.104 57.167 0.937 RESID 29 (H): CB 30.545 30.545 31.381 -0.836 RESID 29 (H): H 9.464 9.464 8.233 1.231 RESID 30 (C): N 119.946 119.946 114.914 5.032 RESID 30 (C): HA 4.811 4.811 4.764 0.047 RESID 30 (C): CA 59.090 59.090 56.616 2.474 RESID 30 (C): CB 32.898 32.898 30.564 2.334 RESID 30 (C): H 8.710 8.710 7.764 0.946 RESID 31 (A): N 120.477 120.477 124.766 -4.289 RESID 31 (A): HA 4.284 4.284 4.508 -0.224 RESID 31 (A): CA 54.490 54.490 51.878 2.612 RESID 31 (A): CB 17.418 17.418 18.896 -1.478 RESID 31 (A): H 7.626 7.626 8.334 -0.708 RESID 32 (A): N 125.524 125.524 125.271 0.253 RESID 32 (A): HA 4.246 4.246 4.563 -0.317 RESID 32 (A): CA 53.840 53.840 52.340 1.500 RESID 32 (A): CB 20.334 20.334 22.276 -1.942 RESID 32 (A): H 9.152 9.152 8.342 0.810 RESID 33 (A): N 123.257 123.257 125.112 -1.855 RESID 33 (A): HA 5.410 5.410 5.748 -0.338 RESID 33 (A): CA 49.806 49.806 50.352 -0.546 RESID 33 (A): CB 19.628 19.628 20.682 -1.054 RESID 33 (A): H 8.490 8.490 8.660 -0.170 RESID 34 (F): N 118.220 118.220 120.199 -1.979 RESID 34 (F): HA 5.074 5.074 4.871 0.203 RESID 34 (F): CA 55.762 55.762 56.629 -0.867 RESID 34 (F): CB 39.222 39.222 40.992 -1.770 RESID 34 (F): H 8.948 8.948 8.329 0.619 RESID 35 (H): N 116.759 116.759 120.205 -3.446 RESID 35 (H): HA 4.886 4.886 4.930 -0.044 RESID 35 (H): CA 56.138 56.138 54.567 1.571 RESID 35 (H): CB 32.023 32.023 31.629 0.394 RESID 35 (H): H 7.932 7.932 8.114 -0.182 RESID 36 (W): N 127.649 127.649 126.948 0.701 RESID 36 (W): HA 4.438 4.438 4.560 -0.122 RESID 36 (W): CA 62.373 62.373 62.046 0.327 RESID 36 (W): CB 29.324 29.324 29.790 -0.466 RESID 36 (W): H 9.421 9.421 9.210 0.211 RESID 37 (R): N 113.040 113.040 116.461 -3.421 RESID 37 (R): HA 4.404 4.404 4.514 -0.110 RESID 37 (R): CA 57.473 57.473 58.272 -0.799 RESID 37 (R): CB 29.167 29.167 29.652 -0.485 RESID 37 (R): H 9.075 9.075 8.631 0.444 RESID 38 (C): N 116.493 116.493 115.869 0.624 RESID 38 (C): HA 4.218 4.218 4.566 -0.348 RESID 38 (C): CA 62.459 62.459 59.932 2.527 RESID 38 (C): CB 29.676 29.676 27.232 2.444 RESID 38 (C): H 7.169 7.169 8.067 -0.898 RESID 39 (H): N 118.220 118.220 116.546 1.674 RESID 39 (H): HA 4.223 4.223 4.448 -0.225 RESID 39 (H): CA 58.476 58.476 57.737 0.739 RESID 39 (H): CB 35.340 35.340 31.811 3.529 RESID 39 (H): H 7.562 7.562 7.760 -0.198 RESID 40 (F): N 117.157 117.157 117.513 -0.356 RESID 40 (F): HA 4.783 4.783 4.722 0.061 RESID 40 (F): CA 52.659 52.659 55.468 -2.808 RESID 40 (F): CB 38.807 38.807 40.205 -1.398 RESID 40 (F): H 8.282 8.282 8.376 -0.094 RESID 41 (P): HA 4.487 4.487 4.471 0.016 RESID 41 (P): CA 63.219 63.219 62.765 0.454 RESID 41 (P): CB 32.215 32.215 32.486 -0.271 RESID 42 (A): N 123.001 123.001 122.851 0.150 RESID 42 (A): HA 4.358 4.358 4.206 0.152 RESID 42 (A): CA 53.013 53.013 53.827 -0.814 RESID 42 (A): CB 18.641 18.641 18.604 0.037 RESID 42 (A): H 8.635 8.635 8.538 0.097 RESID 43 (G): N 108.291 108.291 105.199 3.092 RESID 43 (G): CA 45.466 45.466 44.979 0.487 RESID 43 (G): H 8.529 8.529 8.126 0.403 RESID 44 (T): N 113.961 113.961 118.526 -4.565 RESID 44 (T): HA 4.424 4.424 4.561 -0.137 RESID 44 (T): CA 62.074 62.074 62.130 -0.056 RESID 44 (T): CB 70.259 70.259 69.976 0.283 RESID 44 (T): H 7.971 7.971 7.868 0.103 RESID 45 (S): N 120.467 120.467 119.697 0.770 RESID 45 (S): HA 4.280 4.280 4.595 -0.315 RESID 45 (S): CA 58.274 58.274 57.484 0.789 RESID 45 (S): CB 63.906 63.906 63.885 0.021 RESID 45 (S): H 8.644 8.644 8.730 -0.086 RESID 46 (R): N 124.196 124.196 126.423 -2.227 RESID 46 (R): HA 3.920 3.920 3.115 0.805 RESID 46 (R): CA 53.152 53.152 53.333 -0.181 RESID 46 (R): CB 29.902 29.902 29.385 0.517 RESID 46 (R): H 8.197 8.197 8.172 0.025 RESID 47 (P): HA 4.298 4.298 4.265 0.033 RESID 47 (P): CA 62.818 62.818 62.786 0.032 RESID 47 (P): CB 32.186 32.186 32.463 -0.277 RESID 48 (G): N 108.071 108.071 108.586 -0.515 RESID 48 (G): CA 45.679 45.679 46.053 -0.374 RESID 48 (G): H 8.492 8.492 8.443 0.049 RESID 49 (T): N 111.151 111.151 113.391 -2.240 RESID 49 (T): HA 4.377 4.377 4.411 -0.034 RESID 49 (T): CA 60.690 60.690 61.607 -0.917 RESID 49 (T): CB 70.332 70.332 70.145 0.187 RESID 49 (T): H 7.669 7.669 7.405 0.264 RESID 50 (G): N 110.491 110.491 116.590 -6.099 RESID 50 (G): CA 46.181 46.181 44.992 1.190 RESID 50 (G): H 8.459 8.459 8.379 0.080 RESID 51 (L): N 121.407 121.407 120.249 1.158 RESID 51 (L): HA 4.282 4.282 4.289 -0.007 RESID 51 (L): CA 56.368 56.368 55.146 1.222 RESID 51 (L): CB 42.819 42.819 41.992 0.827 RESID 51 (L): H 8.248 8.248 8.126 0.122 RESID 52 (R): N 124.997 124.997 126.334 -1.337 RESID 52 (R): HA 5.847 5.847 4.730 1.117 RESID 52 (R): CA 54.131 54.131 54.809 -0.678 RESID 52 (R): CB 34.985 34.985 32.794 2.191 RESID 52 (R): H 8.639 8.639 8.396 0.243 RESID 53 (C): N 120.743 120.743 121.152 -0.409 RESID 53 (C): HA 3.493 3.493 4.505 -1.012 RESID 53 (C): CA 57.204 57.204 57.298 -0.094 RESID 53 (C): CB 30.779 30.779 30.234 0.545 RESID 53 (C): H 8.933 8.933 8.454 0.479 RESID 54 (R): N 121.407 121.407 121.723 -0.316 RESID 54 (R): HA 3.810 3.810 3.907 -0.097 RESID 54 (R): CA 59.387 59.387 60.174 -0.787 RESID 54 (R): CB 28.883 28.883 30.010 -1.127 RESID 54 (R): H 10.380 10.380 8.375 2.005 RESID 55 (S): N 117.300 117.300 115.607 1.693 RESID 55 (S): HA 4.258 4.258 4.290 -0.032 RESID 55 (S): CA 61.216 61.216 60.956 0.260 RESID 55 (S): CB 62.830 62.830 62.675 0.155 RESID 55 (S): H 8.228 8.228 8.422 -0.194 RESID 56 (C): N 122.602 122.602 119.803 2.799 RESID 56 (C): HA 4.186 4.186 4.282 -0.096 RESID 56 (C): CA 61.242 61.242 61.328 -0.086 RESID 56 (C): CB 29.916 29.916 26.943 2.973 RESID 56 (C): H 7.999 7.999 7.699 0.300 RESID 57 (S): N 115.430 115.430 114.896 0.534 RESID 57 (S): HA 4.266 4.266 4.375 -0.109 RESID 57 (S): CA 59.992 59.992 59.750 0.242 RESID 57 (S): CB 63.492 63.492 62.958 0.534 RESID 57 (S): H 7.938 7.938 8.632 -0.694 RESID 58 (G): N 109.391 109.391 109.477 -0.086 RESID 58 (G): CA 45.426 45.426 43.895 1.531 RESID 58 (G): H 8.013 8.013 7.397 0.616 RESID 59 (D): N 120.345 120.345 120.324 0.021 RESID 59 (D): HA 4.591 4.591 4.843 -0.252 RESID 59 (D): CA 54.292 54.292 53.691 0.601 RESID 59 (D): CB 41.083 41.083 42.619 -1.536 RESID 59 (D): H 8.130 8.130 8.385 -0.255 RESID 60 (V): N 119.548 119.548 122.490 -2.942 RESID 60 (V): HA 4.158 4.158 4.341 -0.183 RESID 60 (V): CA 61.915 61.915 61.811 0.104 RESID 60 (V): CB 32.515 32.515 32.514 0.001 RESID 60 (V): H 8.072 8.072 8.429 -0.357 RESID 61 (T): N 121.407 121.407 124.935 -3.528 RESID 61 (T): HA 4.509 4.509 4.718 -0.209 RESID 61 (T): CA 59.848 59.848 60.297 -0.449 RESID 61 (T): CB 69.602 69.602 69.269 0.333 RESID 61 (T): H 8.335 8.335 8.328 0.007 RESID 62 (P): HA 4.362 4.362 4.533 -0.171 RESID 62 (P): CA 62.903 62.903 62.813 0.090 RESID 62 (P): CB 31.949 31.949 32.566 -0.617 RESID 63 (A): N 125.923 125.923 126.337 -0.414 RESID 63 (A): HA 4.538 4.538 4.541 -0.003 RESID 63 (A): CA 50.268 50.268 50.114 0.154 RESID 63 (A): CB 17.700 17.700 19.085 -1.385 RESID 63 (A): H 8.368 8.368 8.307 0.061 RESID 64 (P): HA 4.410 4.410 4.488 -0.078 RESID 64 (P): CA 62.897 62.897 62.649 0.248 RESID 64 (P): CB 31.924 31.924 29.964 1.960 RESID 65 (V): N 120.526 120.526 118.255 2.271 RESID 65 (V): HA 4.073 4.073 4.350 -0.277 RESID 65 (V): CA 62.326 62.326 61.492 0.834 RESID 65 (V): CB 32.080 32.080 30.716 1.364 RESID 65 (V): H 8.270 8.270 8.040 0.230 N HA C CA CB H RESID 3 (M): -0.066 -0.202 ----- 0.937 1.972 0.614 RESID 4 (E): -0.184 -0.094 ----- 0.500 -0.105 0.155 RESID 5 (G): 1.980 ----- ----- 0.525 ----- 0.380 RESID 6 (Q): -4.765 0.221 ----- -0.378 0.302 -0.300 RESID 7 (Q): 1.259 0.086 ----- 0.186 1.583 0.059 RESID 8 (N): 0.970 -0.006 ----- 0.085 -0.514 0.107 RESID 9 (L): -2.141 -0.240 ----- 0.572 2.078 -0.489 RESID 10 (A): -0.857 -0.115 ----- -0.109 -1.159 0.536 RESID 11 (P): ----- 0.024 ----- 0.607 -0.331 ----- RESID 12 (G): 2.743 ----- ----- 0.938 ----- 0.660 RESID 13 (A): -1.109 -0.273 ----- 1.203 1.058 -0.438 RESID 14 (R): -4.865 -0.488 ----- -1.331 -1.445 -0.110 RESID 15 (C): -2.490 -0.761 ----- 0.629 3.875 -0.967 RESID 16 (G): 0.929 ----- ----- -0.256 ----- -0.218 RESID 17 (V): 2.112 -0.015 ----- 0.350 0.548 1.042 RESID 18 (C): -2.238 0.156 ----- -1.107 2.447 -0.217 RESID 19 (G): 2.613 ----- ----- 0.622 ----- -0.685 RESID 20 (D): 4.291 0.171 ----- 0.564 0.372 1.259 RESID 21 (G): 1.362 ----- ----- 0.917 ----- -0.071 RESID 22 (T): -1.155 -0.255 ----- 0.640 -1.333 0.015 RESID 23 (D): 3.879 0.009 ----- 0.494 -0.417 0.403 RESID 24 (V): -6.166 -0.612 ----- 0.452 -0.817 -0.476 RESID 25 (L): -5.052 -0.094 ----- -1.756 -0.038 -0.431 RESID 26 (R): -2.876 -0.275 ----- -0.722 -0.415 -0.160 RESID 27 (C): 3.931 -0.540 ----- 2.014 2.416 0.686 RESID 28 (T): 0.973 -0.147 ----- 0.778 0.598 -0.120 RESID 29 (H): 4.849 0.273 ----- 0.937 -0.836 1.231 RESID 30 (C): 5.032 0.047 ----- 2.474 2.334 0.946 RESID 31 (A): -4.289 -0.224 ----- 2.612 -1.478 -0.708 RESID 32 (A): 0.253 -0.317 ----- 1.500 -1.942 0.810 RESID 33 (A): -1.855 -0.338 ----- -0.546 -1.054 -0.170 RESID 34 (F): -1.979 0.203 ----- -0.867 -1.770 0.619 RESID 35 (H): -3.446 -0.044 ----- 1.571 0.394 -0.182 RESID 36 (W): 0.701 -0.122 ----- 0.327 -0.466 0.211 RESID 37 (R): -3.421 -0.110 ----- -0.799 -0.485 0.444 RESID 38 (C): 0.624 -0.348 ----- 2.527 2.444 -0.898 RESID 39 (H): 1.674 -0.225 ----- 0.739 3.529 -0.198 RESID 40 (F): -0.356 0.061 ----- -2.808 -1.398 -0.094 RESID 41 (P): ----- 0.016 ----- 0.454 -0.271 ----- RESID 42 (A): 0.150 0.152 ----- -0.814 0.037 0.097 RESID 43 (G): 3.092 ----- ----- 0.487 ----- 0.403 RESID 44 (T): -4.565 -0.137 ----- -0.056 0.283 0.103 RESID 45 (S): 0.770 -0.315 ----- 0.789 0.021 -0.086 RESID 46 (R): -2.227 0.805 ----- -0.181 0.517 0.025 RESID 47 (P): ----- 0.033 ----- 0.032 -0.277 ----- RESID 48 (G): -0.515 ----- ----- -0.374 ----- 0.049 RESID 49 (T): -2.240 -0.034 ----- -0.917 0.187 0.264 RESID 50 (G): -6.099 ----- ----- 1.190 ----- 0.080 RESID 51 (L): 1.158 -0.007 ----- 1.222 0.827 0.122 RESID 52 (R): -1.337 1.117 ----- -0.678 2.191 0.243 RESID 53 (C): -0.409 -1.012 ----- -0.094 0.545 0.479 RESID 54 (R): -0.316 -0.097 ----- -0.787 -1.127 2.005 RESID 55 (S): 1.693 -0.032 ----- 0.260 0.155 -0.194 RESID 56 (C): 2.799 -0.096 ----- -0.086 2.973 0.300 RESID 57 (S): 0.534 -0.109 ----- 0.242 0.534 -0.694 RESID 58 (G): -0.086 ----- ----- 1.531 ----- 0.616 RESID 59 (D): 0.021 -0.252 ----- 0.601 -1.536 -0.255 RESID 60 (V): -2.942 -0.183 ----- 0.104 0.001 -0.357 RESID 61 (T): -3.528 -0.209 ----- -0.449 0.333 0.007 RESID 62 (P): ----- -0.171 ----- 0.090 -0.617 ----- RESID 63 (A): -0.414 -0.003 ----- 0.154 -1.385 0.061 RESID 64 (P): ----- -0.078 ----- 0.248 1.960 ----- RESID 65 (V): 2.271 -0.277 ----- 0.834 1.364 0.230 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 59 Average Difference: 0.330 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 72 Average Difference: 0.058 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 64 Average Difference: -0.283 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 55 Average Difference: -0.303 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 59 Average Difference: -0.121 +/- 0.546 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 126.145 -2.457 RESID 2 (A): HA 4.298 4.298 4.428 -0.130 RESID 2 (A): CA 52.710 52.710 51.730 0.980 RESID 2 (A): CB 19.235 19.235 19.411 -0.176 RESID 2 (A): H 8.653 8.653 8.509 0.144 RESID 3 (M): N 119.289 119.289 121.391 -2.102 RESID 3 (M): HA 4.426 4.426 4.404 0.022 RESID 3 (M): CA 55.430 55.430 55.570 -0.140 RESID 3 (M): CB 32.532 32.532 31.865 0.667 RESID 3 (M): H 8.545 8.545 7.873 0.672 RESID 4 (E): N 122.149 122.149 123.559 -1.410 RESID 4 (E): HA 4.244 4.244 4.680 -0.436 RESID 4 (E): CA 57.031 57.031 55.535 1.496 RESID 4 (E): CB 30.006 30.006 31.838 -1.833 RESID 4 (E): H 8.440 8.440 8.104 0.336 RESID 5 (G): N 110.051 110.051 107.258 2.793 RESID 5 (G): CA 45.408 45.408 45.149 0.259 RESID 5 (G): H 8.500 8.500 8.110 0.390 RESID 6 (Q): N 119.509 119.509 118.393 1.116 RESID 6 (Q): HA 4.286 4.286 4.387 -0.101 RESID 6 (Q): CA 56.000 56.000 56.449 -0.449 RESID 6 (Q): CB 29.208 29.208 29.954 -0.746 RESID 6 (Q): H 8.242 8.242 8.916 -0.674 RESID 7 (Q): N 121.049 121.049 121.437 -0.388 RESID 7 (Q): HA 4.261 4.261 4.571 -0.310 RESID 7 (Q): CA 56.104 56.104 54.732 1.372 RESID 7 (Q): CB 29.204 29.204 27.604 1.600 RESID 7 (Q): H 8.534 8.534 8.486 0.048 RESID 8 (N): N 119.289 119.289 122.373 -3.084 RESID 8 (N): HA 4.645 4.645 4.773 -0.128 RESID 8 (N): CA 53.107 53.107 52.803 0.304 RESID 8 (N): CB 38.519 38.519 37.801 0.718 RESID 8 (N): H 8.486 8.486 8.515 -0.029 RESID 9 (L): N 122.204 122.204 122.657 -0.453 RESID 9 (L): HA 4.291 4.291 4.402 -0.111 RESID 9 (L): CA 54.716 54.716 53.456 1.260 RESID 9 (L): CB 42.397 42.397 40.926 1.471 RESID 9 (L): H 8.145 8.145 7.611 0.534 RESID 10 (A): N 126.188 126.188 130.178 -3.990 RESID 10 (A): HA 4.532 4.532 4.451 0.081 RESID 10 (A): CA 50.337 50.337 50.651 -0.313 RESID 10 (A): CB 17.793 17.793 18.713 -0.920 RESID 10 (A): H 8.324 8.324 8.314 0.010 RESID 11 (P): HA 4.364 4.364 4.372 -0.008 RESID 11 (P): CA 63.908 63.908 63.353 0.555 RESID 11 (P): CB 31.869 31.869 30.227 1.641 RESID 12 (G): N 108.951 108.951 110.356 -1.405 RESID 12 (G): CA 45.221 45.221 45.384 -0.163 RESID 12 (G): H 8.501 8.501 7.836 0.665 RESID 13 (A): N 123.134 123.134 128.497 -5.363 RESID 13 (A): HA 4.234 4.234 4.484 -0.250 RESID 13 (A): CA 52.109 52.109 52.101 0.008 RESID 13 (A): CB 19.525 19.525 18.713 0.812 RESID 13 (A): H 7.957 7.957 8.608 -0.651 RESID 14 (R): N 116.759 116.759 121.898 -5.139 RESID 14 (R): HA 4.119 4.119 4.610 -0.491 RESID 14 (R): CA 53.810 53.810 54.508 -0.698 RESID 14 (R): CB 32.453 32.453 34.442 -1.989 RESID 14 (R): H 7.990 7.990 7.937 0.053 RESID 15 (C): N 123.688 123.688 123.333 0.355 RESID 15 (C): HA 4.017 4.017 4.501 -0.484 RESID 15 (C): CA 59.110 59.110 58.992 0.118 RESID 15 (C): CB 31.057 31.057 26.451 4.606 RESID 15 (C): H 7.646 7.646 8.468 -0.822 RESID 16 (G): N 117.749 117.749 116.026 1.723 RESID 16 (G): CA 46.785 46.785 47.140 -0.355 RESID 16 (G): H 8.916 8.916 9.017 -0.101 RESID 17 (V): N 122.602 122.602 120.381 2.221 RESID 17 (V): HA 4.014 4.014 4.017 -0.003 RESID 17 (V): CA 65.031 65.031 64.433 0.598 RESID 17 (V): CB 32.840 32.840 31.924 0.916 RESID 17 (V): H 8.856 8.856 7.965 0.891 RESID 18 (C): N 115.430 115.430 116.798 -1.368 RESID 18 (C): HA 4.926 4.926 4.746 0.180 RESID 18 (C): CA 58.179 58.179 59.046 -0.867 RESID 18 (C): CB 31.611 31.611 29.720 1.891 RESID 18 (C): H 7.758 7.758 8.082 -0.324 RESID 19 (G): N 113.040 113.040 110.383 2.657 RESID 19 (G): CA 46.357 46.357 45.782 0.575 RESID 19 (G): H 8.029 8.029 8.668 -0.639 RESID 20 (D): N 123.399 123.399 118.824 4.575 RESID 20 (D): HA 5.007 5.007 4.866 0.141 RESID 20 (D): CA 53.514 53.514 53.410 0.104 RESID 20 (D): CB 44.542 44.542 44.023 0.519 RESID 20 (D): H 8.722 8.722 7.530 1.192 RESID 21 (G): N 111.371 111.371 109.857 1.514 RESID 21 (G): CA 45.107 45.107 44.476 0.631 RESID 21 (G): H 8.667 8.667 8.546 0.121 RESID 22 (T): N 118.220 118.220 118.204 0.016 RESID 22 (T): HA 3.979 3.979 4.282 -0.303 RESID 22 (T): CA 64.367 64.367 63.865 0.502 RESID 22 (T): CB 67.783 67.783 69.518 -1.735 RESID 22 (T): H 8.784 8.784 8.210 0.574 RESID 23 (D): N 127.251 127.251 124.074 3.177 RESID 23 (D): HA 4.301 4.301 4.238 0.063 RESID 23 (D): CA 55.427 55.427 55.162 0.265 RESID 23 (D): CB 39.039 39.039 40.681 -1.642 RESID 23 (D): H 9.376 9.376 8.788 0.588 RESID 24 (V): N 111.371 111.371 117.648 -6.277 RESID 24 (V): HA 3.560 3.560 4.380 -0.820 RESID 24 (V): CA 61.716 61.716 61.062 0.654 RESID 24 (V): CB 32.292 32.292 33.704 -1.412 RESID 24 (V): H 7.402 7.402 8.000 -0.598 RESID 25 (L): N 123.908 123.908 127.748 -3.840 RESID 25 (L): HA 4.339 4.339 4.479 -0.140 RESID 25 (L): CA 52.522 52.522 53.965 -1.443 RESID 25 (L): CB 42.442 42.442 42.912 -0.470 RESID 25 (L): H 8.328 8.328 8.265 0.063 RESID 26 (R): N 116.626 116.626 122.339 -5.713 RESID 26 (R): HA 5.101 5.101 5.139 -0.038 RESID 26 (R): CA 52.655 52.655 54.714 -2.059 RESID 26 (R): CB 31.668 31.668 31.044 0.624 RESID 26 (R): H 7.877 7.877 8.168 -0.291 RESID 27 (C): N 126.328 126.328 126.492 -0.164 RESID 27 (C): HA 4.315 4.315 4.785 -0.470 RESID 27 (C): CA 60.398 60.398 59.495 0.903 RESID 27 (C): CB 30.667 30.667 28.579 2.088 RESID 27 (C): H 9.182 9.182 8.831 0.351 RESID 28 (T): N 122.470 122.470 121.552 0.918 RESID 28 (T): HA 4.166 4.166 4.403 -0.237 RESID 28 (T): CA 64.686 64.686 63.714 0.972 RESID 28 (T): CB 69.846 69.846 69.166 0.680 RESID 28 (T): H 8.956 8.956 9.228 -0.272 RESID 29 (H): N 123.908 123.908 119.506 4.402 RESID 29 (H): HA 4.909 4.909 4.714 0.195 RESID 29 (H): CA 58.104 58.104 57.667 0.437 RESID 29 (H): CB 30.545 30.545 31.328 -0.783 RESID 29 (H): H 9.464 9.464 8.512 0.952 RESID 30 (C): N 119.946 119.946 115.934 4.012 RESID 30 (C): HA 4.811 4.811 4.761 0.050 RESID 30 (C): CA 59.090 59.090 56.270 2.820 RESID 30 (C): CB 32.898 32.898 30.334 2.564 RESID 30 (C): H 8.710 8.710 7.798 0.912 RESID 31 (A): N 120.477 120.477 124.790 -4.313 RESID 31 (A): HA 4.284 4.284 4.460 -0.176 RESID 31 (A): CA 54.490 54.490 51.766 2.724 RESID 31 (A): CB 17.418 17.418 19.176 -1.758 RESID 31 (A): H 7.626 7.626 8.304 -0.678 RESID 32 (A): N 125.524 125.524 126.303 -0.779 RESID 32 (A): HA 4.246 4.246 4.550 -0.304 RESID 32 (A): CA 53.840 53.840 52.727 1.113 RESID 32 (A): CB 20.334 20.334 21.485 -1.151 RESID 32 (A): H 9.152 9.152 8.248 0.904 RESID 33 (A): N 123.257 123.257 126.221 -2.964 RESID 33 (A): HA 5.410 5.410 5.870 -0.460 RESID 33 (A): CA 49.806 49.806 50.324 -0.518 RESID 33 (A): CB 19.628 19.628 20.414 -0.786 RESID 33 (A): H 8.490 8.490 8.553 -0.063 RESID 34 (F): N 118.220 118.220 119.714 -1.494 RESID 34 (F): HA 5.074 5.074 4.773 0.301 RESID 34 (F): CA 55.762 55.762 55.587 0.175 RESID 34 (F): CB 39.222 39.222 41.285 -2.063 RESID 34 (F): H 8.948 8.948 8.509 0.439 RESID 35 (H): N 116.759 116.759 121.508 -4.749 RESID 35 (H): HA 4.886 4.886 4.753 0.133 RESID 35 (H): CA 56.138 56.138 54.739 1.399 RESID 35 (H): CB 32.023 32.023 30.761 1.262 RESID 35 (H): H 7.932 7.932 8.000 -0.068 RESID 36 (W): N 127.649 127.649 127.648 0.001 RESID 36 (W): HA 4.438 4.438 4.529 -0.091 RESID 36 (W): CA 62.373 62.373 62.189 0.184 RESID 36 (W): CB 29.324 29.324 29.786 -0.462 RESID 36 (W): H 9.421 9.421 9.120 0.301 RESID 37 (R): N 113.040 113.040 116.594 -3.554 RESID 37 (R): HA 4.404 4.404 4.575 -0.172 RESID 37 (R): CA 57.473 57.473 58.469 -0.996 RESID 37 (R): CB 29.167 29.167 29.742 -0.575 RESID 37 (R): H 9.075 9.075 8.576 0.499 RESID 38 (C): N 116.493 116.493 115.903 0.590 RESID 38 (C): HA 4.218 4.218 4.481 -0.263 RESID 38 (C): CA 62.459 62.459 60.541 1.918 RESID 38 (C): CB 29.676 29.676 26.689 2.987 RESID 38 (C): H 7.169 7.169 7.879 -0.710 RESID 39 (H): N 118.220 118.220 117.183 1.037 RESID 39 (H): HA 4.223 4.223 4.392 -0.169 RESID 39 (H): CA 58.476 58.476 56.404 2.072 RESID 39 (H): CB 35.340 35.340 31.657 3.683 RESID 39 (H): H 7.562 7.562 7.726 -0.164 RESID 40 (F): N 117.157 117.157 117.870 -0.713 RESID 40 (F): HA 4.783 4.783 4.742 0.041 RESID 40 (F): CA 52.659 52.659 55.753 -3.094 RESID 40 (F): CB 38.807 38.807 39.447 -0.640 RESID 40 (F): H 8.282 8.282 8.436 -0.154 RESID 41 (P): HA 4.487 4.487 4.497 -0.010 RESID 41 (P): CA 63.219 63.219 62.778 0.441 RESID 41 (P): CB 32.215 32.215 32.510 -0.295 RESID 42 (A): N 123.001 123.001 123.197 -0.196 RESID 42 (A): HA 4.358 4.358 4.187 0.171 RESID 42 (A): CA 53.013 53.013 54.014 -1.001 RESID 42 (A): CB 18.641 18.641 18.678 -0.037 RESID 42 (A): H 8.635 8.635 8.570 0.065 RESID 43 (G): N 108.291 108.291 105.347 2.944 RESID 43 (G): CA 45.466 45.466 45.202 0.264 RESID 43 (G): H 8.529 8.529 8.199 0.330 RESID 44 (T): N 113.961 113.961 118.895 -4.934 RESID 44 (T): HA 4.424 4.424 4.506 -0.082 RESID 44 (T): CA 62.074 62.074 63.326 -1.252 RESID 44 (T): CB 70.259 70.259 69.563 0.696 RESID 44 (T): H 7.971 7.971 7.876 0.095 RESID 45 (S): N 120.467 120.467 120.167 0.300 RESID 45 (S): HA 4.280 4.280 4.596 -0.316 RESID 45 (S): CA 58.274 58.274 57.479 0.795 RESID 45 (S): CB 63.906 63.906 64.091 -0.186 RESID 45 (S): H 8.644 8.644 8.565 0.079 RESID 46 (R): N 124.196 124.196 125.757 -1.561 RESID 46 (R): HA 3.920 3.920 3.046 0.874 RESID 46 (R): CA 53.152 53.152 53.358 -0.207 RESID 46 (R): CB 29.902 29.902 29.344 0.558 RESID 46 (R): H 8.197 8.197 8.273 -0.076 RESID 47 (P): HA 4.298 4.298 4.425 -0.127 RESID 47 (P): CA 62.818 62.818 62.218 0.600 RESID 47 (P): CB 32.186 32.186 32.580 -0.394 RESID 48 (G): N 108.071 108.071 108.278 -0.207 RESID 48 (G): CA 45.679 45.679 45.181 0.498 RESID 48 (G): H 8.492 8.492 8.519 -0.027 RESID 49 (T): N 111.151 111.151 112.884 -1.733 RESID 49 (T): HA 4.377 4.377 4.398 -0.021 RESID 49 (T): CA 60.690 60.690 60.925 -0.235 RESID 49 (T): CB 70.332 70.332 68.797 1.535 RESID 49 (T): H 7.669 7.669 7.408 0.261 RESID 50 (G): N 110.491 110.491 112.186 -1.695 RESID 50 (G): CA 46.181 46.181 44.733 1.448 RESID 50 (G): H 8.459 8.459 8.323 0.136 RESID 51 (L): N 121.407 121.407 122.975 -1.568 RESID 51 (L): HA 4.282 4.282 4.472 -0.190 RESID 51 (L): CA 56.368 56.368 54.685 1.683 RESID 51 (L): CB 42.819 42.819 42.304 0.515 RESID 51 (L): H 8.248 8.248 8.204 0.044 RESID 52 (R): N 124.997 124.997 124.403 0.594 RESID 52 (R): HA 5.847 5.847 5.300 0.547 RESID 52 (R): CA 54.131 54.131 54.198 -0.067 RESID 52 (R): CB 34.985 34.985 32.797 2.188 RESID 52 (R): H 8.639 8.639 8.380 0.259 RESID 53 (C): N 120.743 120.743 121.686 -0.943 RESID 53 (C): HA 3.493 3.493 4.667 -1.174 RESID 53 (C): CA 57.204 57.204 57.014 0.190 RESID 53 (C): CB 30.779 30.779 30.672 0.107 RESID 53 (C): H 8.933 8.933 8.732 0.201 RESID 54 (R): N 121.407 121.407 120.065 1.342 RESID 54 (R): HA 3.810 3.810 4.100 -0.290 RESID 54 (R): CA 59.387 59.387 58.951 0.436 RESID 54 (R): CB 28.883 28.883 29.409 -0.526 RESID 54 (R): H 10.380 10.380 8.533 1.847 RESID 55 (S): N 117.300 117.300 114.889 2.411 RESID 55 (S): HA 4.258 4.258 4.206 0.052 RESID 55 (S): CA 61.216 61.216 61.031 0.185 RESID 55 (S): CB 62.830 62.830 63.019 -0.189 RESID 55 (S): H 8.228 8.228 8.052 0.176 RESID 56 (C): N 122.602 122.602 117.414 5.188 RESID 56 (C): HA 4.186 4.186 4.328 -0.142 RESID 56 (C): CA 61.242 61.242 60.084 1.158 RESID 56 (C): CB 29.916 29.916 27.232 2.684 RESID 56 (C): H 7.999 7.999 7.550 0.449 RESID 57 (S): N 115.430 115.430 114.388 1.042 RESID 57 (S): HA 4.266 4.266 4.339 -0.073 RESID 57 (S): CA 59.992 59.992 60.031 -0.039 RESID 57 (S): CB 63.492 63.492 63.435 0.057 RESID 57 (S): H 7.938 7.938 8.298 -0.360 RESID 58 (G): N 109.391 109.391 108.234 1.157 RESID 58 (G): CA 45.426 45.426 44.185 1.240 RESID 58 (G): H 8.013 8.013 7.432 0.581 RESID 59 (D): N 120.345 120.345 119.621 0.724 RESID 59 (D): HA 4.591 4.591 4.645 -0.054 RESID 59 (D): CA 54.292 54.292 53.240 1.052 RESID 59 (D): CB 41.083 41.083 41.888 -0.805 RESID 59 (D): H 8.130 8.130 8.306 -0.176 RESID 60 (V): N 119.548 119.548 117.141 2.407 RESID 60 (V): HA 4.158 4.158 4.385 -0.227 RESID 60 (V): CA 61.915 61.915 61.351 0.564 RESID 60 (V): CB 32.515 32.515 30.191 2.325 RESID 60 (V): H 8.072 8.072 8.497 -0.425 RESID 61 (T): N 121.407 121.407 122.070 -0.663 RESID 61 (T): HA 4.509 4.509 4.472 0.037 RESID 61 (T): CA 59.848 59.848 61.177 -1.329 RESID 61 (T): CB 69.602 69.602 68.951 0.651 RESID 61 (T): H 8.335 8.335 7.880 0.455 RESID 62 (P): HA 4.362 4.362 4.521 -0.159 RESID 62 (P): CA 62.903 62.903 62.625 0.278 RESID 62 (P): CB 31.949 31.949 32.549 -0.600 RESID 63 (A): N 125.923 125.923 127.170 -1.247 RESID 63 (A): HA 4.538 4.538 4.495 0.043 RESID 63 (A): CA 50.268 50.268 50.114 0.154 RESID 63 (A): CB 17.700 17.700 18.808 -1.108 RESID 63 (A): H 8.368 8.368 8.296 0.072 RESID 64 (P): HA 4.410 4.410 4.419 -0.009 RESID 64 (P): CA 62.897 62.897 62.917 -0.020 RESID 64 (P): CB 31.924 31.924 30.709 1.215 RESID 65 (V): N 120.526 120.526 119.904 0.622 RESID 65 (V): HA 4.073 4.073 4.299 -0.226 RESID 65 (V): CA 62.326 62.326 61.623 0.703 RESID 65 (V): CB 32.080 32.080 32.757 -0.677 RESID 65 (V): H 8.270 8.270 7.848 0.422 N HA C CA CB H RESID 3 (M): -2.102 0.022 ----- -0.140 0.667 0.672 RESID 4 (E): -1.410 -0.436 ----- 1.496 -1.833 0.336 RESID 5 (G): 2.793 ----- ----- 0.259 ----- 0.390 RESID 6 (Q): 1.116 -0.101 ----- -0.449 -0.746 -0.674 RESID 7 (Q): -0.388 -0.310 ----- 1.372 1.600 0.048 RESID 8 (N): -3.084 -0.128 ----- 0.304 0.718 -0.029 RESID 9 (L): -0.453 -0.111 ----- 1.260 1.471 0.534 RESID 10 (A): -3.990 0.081 ----- -0.313 -0.920 0.010 RESID 11 (P): ----- -0.008 ----- 0.555 1.641 ----- RESID 12 (G): -1.405 ----- ----- -0.163 ----- 0.665 RESID 13 (A): -5.363 -0.250 ----- 0.008 0.812 -0.651 RESID 14 (R): -5.139 -0.491 ----- -0.698 -1.989 0.053 RESID 15 (C): 0.355 -0.484 ----- 0.118 4.606 -0.822 RESID 16 (G): 1.723 ----- ----- -0.355 ----- -0.101 RESID 17 (V): 2.221 -0.003 ----- 0.598 0.916 0.891 RESID 18 (C): -1.368 0.180 ----- -0.867 1.891 -0.324 RESID 19 (G): 2.657 ----- ----- 0.575 ----- -0.639 RESID 20 (D): 4.575 0.141 ----- 0.104 0.519 1.192 RESID 21 (G): 1.514 ----- ----- 0.631 ----- 0.121 RESID 22 (T): 0.016 -0.303 ----- 0.502 -1.735 0.574 RESID 23 (D): 3.177 0.063 ----- 0.265 -1.642 0.588 RESID 24 (V): -6.277 -0.820 ----- 0.654 -1.412 -0.598 RESID 25 (L): -3.840 -0.140 ----- -1.443 -0.470 0.063 RESID 26 (R): -5.713 -0.038 ----- -2.059 0.624 -0.291 RESID 27 (C): -0.164 -0.470 ----- 0.903 2.088 0.351 RESID 28 (T): 0.918 -0.237 ----- 0.972 0.680 -0.272 RESID 29 (H): 4.402 0.195 ----- 0.437 -0.783 0.952 RESID 30 (C): 4.012 0.050 ----- 2.820 2.564 0.912 RESID 31 (A): -4.313 -0.176 ----- 2.724 -1.758 -0.678 RESID 32 (A): -0.779 -0.304 ----- 1.113 -1.151 0.904 RESID 33 (A): -2.964 -0.460 ----- -0.518 -0.786 -0.063 RESID 34 (F): -1.494 0.301 ----- 0.175 -2.063 0.439 RESID 35 (H): -4.749 0.133 ----- 1.399 1.262 -0.068 RESID 36 (W): 0.001 -0.091 ----- 0.184 -0.462 0.301 RESID 37 (R): -3.554 -0.172 ----- -0.996 -0.575 0.499 RESID 38 (C): 0.590 -0.263 ----- 1.918 2.987 -0.710 RESID 39 (H): 1.037 -0.169 ----- 2.072 3.683 -0.164 RESID 40 (F): -0.713 0.041 ----- -3.094 -0.640 -0.154 RESID 41 (P): ----- -0.010 ----- 0.441 -0.295 ----- RESID 42 (A): -0.196 0.171 ----- -1.001 -0.037 0.065 RESID 43 (G): 2.944 ----- ----- 0.264 ----- 0.330 RESID 44 (T): -4.934 -0.082 ----- -1.252 0.696 0.095 RESID 45 (S): 0.300 -0.316 ----- 0.795 -0.186 0.079 RESID 46 (R): -1.561 0.874 ----- -0.207 0.558 -0.076 RESID 47 (P): ----- -0.127 ----- 0.600 -0.394 ----- RESID 48 (G): -0.207 ----- ----- 0.498 ----- -0.027 RESID 49 (T): -1.733 -0.021 ----- -0.235 1.535 0.261 RESID 50 (G): -1.695 ----- ----- 1.448 ----- 0.136 RESID 51 (L): -1.568 -0.190 ----- 1.683 0.515 0.044 RESID 52 (R): 0.594 0.547 ----- -0.067 2.188 0.259 RESID 53 (C): -0.943 -1.174 ----- 0.190 0.107 0.201 RESID 54 (R): 1.342 -0.290 ----- 0.436 -0.526 1.847 RESID 55 (S): 2.411 0.052 ----- 0.185 -0.189 0.176 RESID 56 (C): 5.188 -0.142 ----- 1.158 2.684 0.449 RESID 57 (S): 1.042 -0.073 ----- -0.039 0.057 -0.360 RESID 58 (G): 1.157 ----- ----- 1.240 ----- 0.581 RESID 59 (D): 0.724 -0.054 ----- 1.052 -0.805 -0.176 RESID 60 (V): 2.407 -0.227 ----- 0.564 2.325 -0.425 RESID 61 (T): -0.663 0.037 ----- -1.329 0.651 0.455 RESID 62 (P): ----- -0.159 ----- 0.278 -0.600 ----- RESID 63 (A): -1.247 0.043 ----- 0.154 -1.108 0.072 RESID 64 (P): ----- -0.009 ----- -0.020 1.215 ----- RESID 65 (V): 0.622 -0.226 ----- 0.703 -0.677 0.422 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 59 Average Difference: 0.451 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 72 Average Difference: 0.078 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 64 Average Difference: -0.326 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 55 Average Difference: -0.315 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 59 Average Difference: -0.149 +/- 0.507 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 125.110 -1.422 RESID 2 (A): HA 4.298 4.298 4.807 -0.509 RESID 2 (A): CA 52.710 52.710 51.831 0.879 RESID 2 (A): CB 19.235 19.235 17.761 1.474 RESID 2 (A): H 8.653 8.653 8.447 0.206 RESID 3 (M): N 119.289 119.289 119.510 -0.221 RESID 3 (M): HA 4.426 4.426 4.556 -0.130 RESID 3 (M): CA 55.430 55.430 55.275 0.155 RESID 3 (M): CB 32.532 32.532 33.520 -0.987 RESID 3 (M): H 8.545 8.545 8.059 0.486 RESID 4 (E): N 122.149 122.149 121.277 0.872 RESID 4 (E): HA 4.244 4.244 4.393 -0.149 RESID 4 (E): CA 57.031 57.031 55.920 1.111 RESID 4 (E): CB 30.006 30.006 27.179 2.827 RESID 4 (E): H 8.440 8.440 8.156 0.284 RESID 5 (G): N 110.051 110.051 110.169 -0.118 RESID 5 (G): CA 45.408 45.408 46.033 -0.625 RESID 5 (G): H 8.500 8.500 8.234 0.266 RESID 6 (Q): N 119.509 119.509 118.307 1.202 RESID 6 (Q): HA 4.286 4.286 4.266 0.020 RESID 6 (Q): CA 56.000 56.000 55.503 0.497 RESID 6 (Q): CB 29.208 29.208 29.223 -0.015 RESID 6 (Q): H 8.242 8.242 8.030 0.212 RESID 7 (Q): N 121.049 121.049 118.034 3.015 RESID 7 (Q): HA 4.261 4.261 3.970 0.291 RESID 7 (Q): CA 56.104 56.104 55.857 0.247 RESID 7 (Q): CB 29.204 29.204 27.269 1.935 RESID 7 (Q): H 8.534 8.534 8.327 0.207 RESID 8 (N): N 119.289 119.289 119.084 0.205 RESID 8 (N): HA 4.645 4.645 4.838 -0.193 RESID 8 (N): CA 53.107 53.107 53.244 -0.137 RESID 8 (N): CB 38.519 38.519 39.432 -0.913 RESID 8 (N): H 8.486 8.486 8.412 0.074 RESID 9 (L): N 122.204 122.204 123.043 -0.839 RESID 9 (L): HA 4.291 4.291 4.601 -0.310 RESID 9 (L): CA 54.716 54.716 54.279 0.437 RESID 9 (L): CB 42.397 42.397 43.601 -1.204 RESID 9 (L): H 8.145 8.145 8.408 -0.263 RESID 10 (A): N 126.188 126.188 130.203 -4.015 RESID 10 (A): HA 4.532 4.532 4.662 -0.130 RESID 10 (A): CA 50.337 50.337 50.081 0.256 RESID 10 (A): CB 17.793 17.793 18.426 -0.633 RESID 10 (A): H 8.324 8.324 8.337 -0.013 RESID 11 (P): HA 4.364 4.364 4.179 0.185 RESID 11 (P): CA 63.908 63.908 64.248 -0.340 RESID 11 (P): CB 31.869 31.869 30.539 1.330 RESID 12 (G): N 108.951 108.951 112.474 -3.523 RESID 12 (G): CA 45.221 45.221 45.269 -0.048 RESID 12 (G): H 8.501 8.501 8.228 0.273 RESID 13 (A): N 123.134 123.134 124.079 -0.945 RESID 13 (A): HA 4.234 4.234 4.272 -0.038 RESID 13 (A): CA 52.109 52.109 52.186 -0.077 RESID 13 (A): CB 19.525 19.525 17.770 1.755 RESID 13 (A): H 7.957 7.957 7.812 0.145 RESID 14 (R): N 116.759 116.759 119.535 -2.776 RESID 14 (R): HA 4.119 4.119 4.506 -0.387 RESID 14 (R): CA 53.810 53.810 55.157 -1.347 RESID 14 (R): CB 32.453 32.453 34.667 -2.214 RESID 14 (R): H 7.990 7.990 8.134 -0.144 RESID 15 (C): N 123.688 123.688 122.798 0.890 RESID 15 (C): HA 4.017 4.017 4.572 -0.555 RESID 15 (C): CA 59.110 59.110 59.280 -0.170 RESID 15 (C): CB 31.057 31.057 26.943 4.114 RESID 15 (C): H 7.646 7.646 8.559 -0.913 RESID 16 (G): N 117.749 117.749 116.689 1.060 RESID 16 (G): CA 46.785 46.785 47.228 -0.443 RESID 16 (G): H 8.916 8.916 9.091 -0.175 RESID 17 (V): N 122.602 122.602 120.350 2.252 RESID 17 (V): HA 4.014 4.014 4.100 -0.086 RESID 17 (V): CA 65.031 65.031 64.599 0.432 RESID 17 (V): CB 32.840 32.840 32.378 0.462 RESID 17 (V): H 8.856 8.856 7.753 1.103 RESID 18 (C): N 115.430 115.430 117.724 -2.294 RESID 18 (C): HA 4.926 4.926 4.767 0.159 RESID 18 (C): CA 58.179 58.179 59.355 -1.176 RESID 18 (C): CB 31.611 31.611 29.395 2.216 RESID 18 (C): H 7.758 7.758 8.046 -0.288 RESID 19 (G): N 113.040 113.040 110.726 2.314 RESID 19 (G): CA 46.357 46.357 45.467 0.890 RESID 19 (G): H 8.029 8.029 8.803 -0.774 RESID 20 (D): N 123.399 123.399 118.638 4.761 RESID 20 (D): HA 5.007 5.007 4.928 0.079 RESID 20 (D): CA 53.514 53.514 53.134 0.380 RESID 20 (D): CB 44.542 44.542 43.970 0.572 RESID 20 (D): H 8.722 8.722 7.458 1.264 RESID 21 (G): N 111.371 111.371 109.520 1.851 RESID 21 (G): CA 45.107 45.107 44.929 0.178 RESID 21 (G): H 8.667 8.667 8.480 0.187 RESID 22 (T): N 118.220 118.220 116.981 1.239 RESID 22 (T): HA 3.979 3.979 4.349 -0.370 RESID 22 (T): CA 64.367 64.367 63.708 0.659 RESID 22 (T): CB 67.783 67.783 69.292 -1.509 RESID 22 (T): H 8.784 8.784 8.046 0.738 RESID 23 (D): N 127.251 127.251 122.948 4.303 RESID 23 (D): HA 4.301 4.301 4.246 0.055 RESID 23 (D): CA 55.427 55.427 55.668 -0.241 RESID 23 (D): CB 39.039 39.039 40.081 -1.042 RESID 23 (D): H 9.376 9.376 8.894 0.482 RESID 24 (V): N 111.371 111.371 117.315 -5.944 RESID 24 (V): HA 3.560 3.560 4.283 -0.723 RESID 24 (V): CA 61.716 61.716 61.656 0.060 RESID 24 (V): CB 32.292 32.292 33.494 -1.202 RESID 24 (V): H 7.402 7.402 7.607 -0.205 RESID 25 (L): N 123.908 123.908 127.722 -3.814 RESID 25 (L): HA 4.339 4.339 4.520 -0.181 RESID 25 (L): CA 52.522 52.522 53.495 -0.973 RESID 25 (L): CB 42.442 42.442 43.571 -1.129 RESID 25 (L): H 8.328 8.328 8.529 -0.201 RESID 26 (R): N 116.626 116.626 120.625 -3.999 RESID 26 (R): HA 5.101 5.101 5.294 -0.193 RESID 26 (R): CA 52.655 52.655 54.650 -1.995 RESID 26 (R): CB 31.668 31.668 32.039 -0.371 RESID 26 (R): H 7.877 7.877 8.062 -0.185 RESID 27 (C): N 126.328 126.328 125.184 1.144 RESID 27 (C): HA 4.315 4.315 4.844 -0.529 RESID 27 (C): CA 60.398 60.398 58.774 1.624 RESID 27 (C): CB 30.667 30.667 29.030 1.637 RESID 27 (C): H 9.182 9.182 8.499 0.683 RESID 28 (T): N 122.470 122.470 120.552 1.918 RESID 28 (T): HA 4.166 4.166 4.429 -0.263 RESID 28 (T): CA 64.686 64.686 63.655 1.031 RESID 28 (T): CB 69.846 69.846 69.394 0.452 RESID 28 (T): H 8.956 8.956 9.148 -0.192 RESID 29 (H): N 123.908 123.908 119.484 4.424 RESID 29 (H): HA 4.909 4.909 4.612 0.297 RESID 29 (H): CA 58.104 58.104 57.360 0.744 RESID 29 (H): CB 30.545 30.545 30.913 -0.368 RESID 29 (H): H 9.464 9.464 8.521 0.943 RESID 30 (C): N 119.946 119.946 114.715 5.231 RESID 30 (C): HA 4.811 4.811 4.886 -0.075 RESID 30 (C): CA 59.090 59.090 56.154 2.936 RESID 30 (C): CB 32.898 32.898 31.003 1.895 RESID 30 (C): H 8.710 8.710 7.841 0.869 RESID 31 (A): N 120.477 120.477 124.342 -3.865 RESID 31 (A): HA 4.284 4.284 4.579 -0.295 RESID 31 (A): CA 54.490 54.490 51.802 2.688 RESID 31 (A): CB 17.418 17.418 18.984 -1.566 RESID 31 (A): H 7.626 7.626 8.507 -0.881 RESID 32 (A): N 125.524 125.524 125.628 -0.104 RESID 32 (A): HA 4.246 4.246 4.563 -0.317 RESID 32 (A): CA 53.840 53.840 52.525 1.315 RESID 32 (A): CB 20.334 20.334 22.023 -1.689 RESID 32 (A): H 9.152 9.152 8.302 0.850 RESID 33 (A): N 123.257 123.257 126.345 -3.088 RESID 33 (A): HA 5.410 5.410 5.703 -0.293 RESID 33 (A): CA 49.806 49.806 50.030 -0.224 RESID 33 (A): CB 19.628 19.628 20.478 -0.850 RESID 33 (A): H 8.490 8.490 8.785 -0.295 RESID 34 (F): N 118.220 118.220 120.176 -1.956 RESID 34 (F): HA 5.074 5.074 4.686 0.388 RESID 34 (F): CA 55.762 55.762 56.323 -0.561 RESID 34 (F): CB 39.222 39.222 40.731 -1.509 RESID 34 (F): H 8.948 8.948 8.693 0.255 RESID 35 (H): N 116.759 116.759 122.325 -5.566 RESID 35 (H): HA 4.886 4.886 4.777 0.109 RESID 35 (H): CA 56.138 56.138 55.047 1.091 RESID 35 (H): CB 32.023 32.023 30.959 1.064 RESID 35 (H): H 7.932 7.932 8.117 -0.185 RESID 36 (W): N 127.649 127.649 127.730 -0.081 RESID 36 (W): HA 4.438 4.438 4.517 -0.079 RESID 36 (W): CA 62.373 62.373 62.673 -0.300 RESID 36 (W): CB 29.324 29.324 29.859 -0.535 RESID 36 (W): H 9.421 9.421 9.068 0.353 RESID 37 (R): N 113.040 113.040 114.616 -1.576 RESID 37 (R): HA 4.404 4.404 4.446 -0.042 RESID 37 (R): CA 57.473 57.473 58.273 -0.800 RESID 37 (R): CB 29.167 29.167 29.611 -0.444 RESID 37 (R): H 9.075 9.075 8.536 0.539 RESID 38 (C): N 116.493 116.493 115.476 1.017 RESID 38 (C): HA 4.218 4.218 4.553 -0.335 RESID 38 (C): CA 62.459 62.459 60.031 2.428 RESID 38 (C): CB 29.676 29.676 26.958 2.718 RESID 38 (C): H 7.169 7.169 7.954 -0.785 RESID 39 (H): N 118.220 118.220 117.741 0.479 RESID 39 (H): HA 4.223 4.223 4.421 -0.198 RESID 39 (H): CA 58.476 58.476 56.877 1.599 RESID 39 (H): CB 35.340 35.340 32.383 2.958 RESID 39 (H): H 7.562 7.562 7.645 -0.083 RESID 40 (F): N 117.157 117.157 118.234 -1.077 RESID 40 (F): HA 4.783 4.783 4.640 0.143 RESID 40 (F): CA 52.659 52.659 55.182 -2.523 RESID 40 (F): CB 38.807 38.807 39.772 -0.965 RESID 40 (F): H 8.282 8.282 8.270 0.012 RESID 41 (P): HA 4.487 4.487 4.367 0.120 RESID 41 (P): CA 63.219 63.219 63.103 0.116 RESID 41 (P): CB 32.215 32.215 32.165 0.050 RESID 42 (A): N 123.001 123.001 125.513 -2.512 RESID 42 (A): HA 4.358 4.358 4.211 0.147 RESID 42 (A): CA 53.013 53.013 54.048 -1.035 RESID 42 (A): CB 18.641 18.641 18.680 -0.039 RESID 42 (A): H 8.635 8.635 8.592 0.043 RESID 43 (G): N 108.291 108.291 106.029 2.262 RESID 43 (G): CA 45.466 45.466 45.216 0.250 RESID 43 (G): H 8.529 8.529 8.387 0.142 RESID 44 (T): N 113.961 113.961 119.156 -5.195 RESID 44 (T): HA 4.424 4.424 4.449 -0.025 RESID 44 (T): CA 62.074 62.074 62.689 -0.615 RESID 44 (T): CB 70.259 70.259 69.817 0.442 RESID 44 (T): H 7.971 7.971 7.951 0.020 RESID 45 (S): N 120.467 120.467 120.648 -0.181 RESID 45 (S): HA 4.280 4.280 4.489 -0.209 RESID 45 (S): CA 58.274 58.274 58.336 -0.062 RESID 45 (S): CB 63.906 63.906 63.490 0.416 RESID 45 (S): H 8.644 8.644 8.641 0.003 RESID 46 (R): N 124.196 124.196 126.625 -2.429 RESID 46 (R): HA 3.920 3.920 2.891 1.029 RESID 46 (R): CA 53.152 53.152 53.766 -0.614 RESID 46 (R): CB 29.902 29.902 30.024 -0.122 RESID 46 (R): H 8.197 8.197 8.312 -0.115 RESID 47 (P): HA 4.298 4.298 4.378 -0.080 RESID 47 (P): CA 62.818 62.818 62.506 0.312 RESID 47 (P): CB 32.186 32.186 32.215 -0.029 RESID 48 (G): N 108.071 108.071 109.884 -1.813 RESID 48 (G): CA 45.679 45.679 45.883 -0.204 RESID 48 (G): H 8.492 8.492 8.549 -0.057 RESID 49 (T): N 111.151 111.151 114.477 -3.326 RESID 49 (T): HA 4.377 4.377 4.427 -0.050 RESID 49 (T): CA 60.690 60.690 61.070 -0.380 RESID 49 (T): CB 70.332 70.332 69.503 0.829 RESID 49 (T): H 7.669 7.669 7.492 0.177 RESID 50 (G): N 110.491 110.491 114.784 -4.293 RESID 50 (G): CA 46.181 46.181 45.275 0.906 RESID 50 (G): H 8.459 8.459 8.484 -0.025 RESID 51 (L): N 121.407 121.407 120.598 0.809 RESID 51 (L): HA 4.282 4.282 4.361 -0.079 RESID 51 (L): CA 56.368 56.368 54.840 1.528 RESID 51 (L): CB 42.819 42.819 43.366 -0.547 RESID 51 (L): H 8.248 8.248 8.039 0.209 RESID 52 (R): N 124.997 124.997 125.384 -0.387 RESID 52 (R): HA 5.847 5.847 4.902 0.945 RESID 52 (R): CA 54.131 54.131 54.646 -0.515 RESID 52 (R): CB 34.985 34.985 32.481 2.504 RESID 52 (R): H 8.639 8.639 8.372 0.267 RESID 53 (C): N 120.743 120.743 121.796 -1.053 RESID 53 (C): HA 3.493 3.493 4.861 -1.368 RESID 53 (C): CA 57.204 57.204 57.028 0.176 RESID 53 (C): CB 30.779 30.779 30.684 0.095 RESID 53 (C): H 8.933 8.933 8.527 0.406 RESID 54 (R): N 121.407 121.407 120.097 1.310 RESID 54 (R): HA 3.810 3.810 4.033 -0.223 RESID 54 (R): CA 59.387 59.387 59.103 0.284 RESID 54 (R): CB 28.883 28.883 29.347 -0.464 RESID 54 (R): H 10.380 10.380 8.609 1.771 RESID 55 (S): N 117.300 117.300 114.231 3.069 RESID 55 (S): HA 4.258 4.258 4.381 -0.123 RESID 55 (S): CA 61.216 61.216 60.983 0.233 RESID 55 (S): CB 62.830 62.830 63.531 -0.701 RESID 55 (S): H 8.228 8.228 8.066 0.162 RESID 56 (C): N 122.602 122.602 120.311 2.291 RESID 56 (C): HA 4.186 4.186 4.419 -0.233 RESID 56 (C): CA 61.242 61.242 61.220 0.022 RESID 56 (C): CB 29.916 29.916 26.392 3.524 RESID 56 (C): H 7.999 7.999 7.860 0.139 RESID 57 (S): N 115.430 115.430 113.835 1.595 RESID 57 (S): HA 4.266 4.266 4.485 -0.219 RESID 57 (S): CA 59.992 59.992 59.011 0.981 RESID 57 (S): CB 63.492 63.492 62.702 0.790 RESID 57 (S): H 7.938 7.938 8.091 -0.153 RESID 58 (G): N 109.391 109.391 109.257 0.134 RESID 58 (G): CA 45.426 45.426 44.269 1.157 RESID 58 (G): H 8.013 8.013 7.443 0.570 RESID 59 (D): N 120.345 120.345 120.169 0.176 RESID 59 (D): HA 4.591 4.591 4.766 -0.175 RESID 59 (D): CA 54.292 54.292 53.357 0.935 RESID 59 (D): CB 41.083 41.083 42.160 -1.077 RESID 59 (D): H 8.130 8.130 8.309 -0.179 RESID 60 (V): N 119.548 119.548 116.654 2.894 RESID 60 (V): HA 4.158 4.158 4.402 -0.244 RESID 60 (V): CA 61.915 61.915 61.638 0.277 RESID 60 (V): CB 32.515 32.515 32.585 -0.070 RESID 60 (V): H 8.072 8.072 8.262 -0.190 RESID 61 (T): N 121.407 121.407 121.878 -0.471 RESID 61 (T): HA 4.509 4.509 4.698 -0.189 RESID 61 (T): CA 59.848 59.848 59.428 0.420 RESID 61 (T): CB 69.602 69.602 69.943 -0.341 RESID 61 (T): H 8.335 8.335 8.365 -0.030 RESID 62 (P): HA 4.362 4.362 4.542 -0.180 RESID 62 (P): CA 62.903 62.903 62.656 0.247 RESID 62 (P): CB 31.949 31.949 32.547 -0.598 RESID 63 (A): N 125.923 125.923 128.068 -2.145 RESID 63 (A): HA 4.538 4.538 4.414 0.124 RESID 63 (A): CA 50.268 50.268 50.487 -0.219 RESID 63 (A): CB 17.700 17.700 18.812 -1.112 RESID 63 (A): H 8.368 8.368 8.335 0.033 RESID 64 (P): HA 4.410 4.410 4.454 -0.044 RESID 64 (P): CA 62.897 62.897 62.952 -0.055 RESID 64 (P): CB 31.924 31.924 30.343 1.581 RESID 65 (V): N 120.526 120.526 118.557 1.969 RESID 65 (V): HA 4.073 4.073 4.264 -0.191 RESID 65 (V): CA 62.326 62.326 62.162 0.164 RESID 65 (V): CB 32.080 32.080 32.510 -0.430 RESID 65 (V): H 8.270 8.270 8.041 0.229 N HA C CA CB H RESID 3 (M): -0.221 -0.130 ----- 0.155 -0.987 0.486 RESID 4 (E): 0.872 -0.149 ----- 1.111 2.827 0.284 RESID 5 (G): -0.118 ----- ----- -0.625 ----- 0.266 RESID 6 (Q): 1.202 0.020 ----- 0.497 -0.015 0.212 RESID 7 (Q): 3.015 0.291 ----- 0.247 1.935 0.207 RESID 8 (N): 0.205 -0.193 ----- -0.137 -0.913 0.074 RESID 9 (L): -0.839 -0.310 ----- 0.437 -1.204 -0.263 RESID 10 (A): -4.015 -0.130 ----- 0.256 -0.633 -0.013 RESID 11 (P): ----- 0.185 ----- -0.340 1.330 ----- RESID 12 (G): -3.523 ----- ----- -0.048 ----- 0.273 RESID 13 (A): -0.945 -0.038 ----- -0.077 1.755 0.145 RESID 14 (R): -2.776 -0.387 ----- -1.347 -2.214 -0.144 RESID 15 (C): 0.890 -0.555 ----- -0.170 4.114 -0.913 RESID 16 (G): 1.060 ----- ----- -0.443 ----- -0.175 RESID 17 (V): 2.252 -0.086 ----- 0.432 0.462 1.103 RESID 18 (C): -2.294 0.159 ----- -1.176 2.216 -0.288 RESID 19 (G): 2.314 ----- ----- 0.890 ----- -0.774 RESID 20 (D): 4.761 0.079 ----- 0.380 0.572 1.264 RESID 21 (G): 1.851 ----- ----- 0.178 ----- 0.187 RESID 22 (T): 1.239 -0.370 ----- 0.659 -1.509 0.738 RESID 23 (D): 4.303 0.055 ----- -0.241 -1.042 0.482 RESID 24 (V): -5.944 -0.723 ----- 0.060 -1.202 -0.205 RESID 25 (L): -3.814 -0.181 ----- -0.973 -1.129 -0.201 RESID 26 (R): -3.999 -0.193 ----- -1.995 -0.371 -0.185 RESID 27 (C): 1.144 -0.529 ----- 1.624 1.637 0.683 RESID 28 (T): 1.918 -0.263 ----- 1.031 0.452 -0.192 RESID 29 (H): 4.424 0.297 ----- 0.744 -0.368 0.943 RESID 30 (C): 5.231 -0.075 ----- 2.936 1.895 0.869 RESID 31 (A): -3.865 -0.295 ----- 2.688 -1.566 -0.881 RESID 32 (A): -0.104 -0.317 ----- 1.315 -1.689 0.850 RESID 33 (A): -3.088 -0.293 ----- -0.224 -0.850 -0.295 RESID 34 (F): -1.956 0.388 ----- -0.561 -1.509 0.255 RESID 35 (H): -5.566 0.109 ----- 1.091 1.064 -0.185 RESID 36 (W): -0.081 -0.079 ----- -0.300 -0.535 0.353 RESID 37 (R): -1.576 -0.042 ----- -0.800 -0.444 0.539 RESID 38 (C): 1.017 -0.335 ----- 2.428 2.718 -0.785 RESID 39 (H): 0.479 -0.198 ----- 1.599 2.958 -0.083 RESID 40 (F): -1.077 0.143 ----- -2.523 -0.965 0.012 RESID 41 (P): ----- 0.120 ----- 0.116 0.050 ----- RESID 42 (A): -2.512 0.147 ----- -1.035 -0.039 0.043 RESID 43 (G): 2.262 ----- ----- 0.250 ----- 0.142 RESID 44 (T): -5.195 -0.025 ----- -0.615 0.442 0.020 RESID 45 (S): -0.181 -0.209 ----- -0.062 0.416 0.003 RESID 46 (R): -2.429 1.029 ----- -0.614 -0.122 -0.115 RESID 47 (P): ----- -0.080 ----- 0.312 -0.029 ----- RESID 48 (G): -1.813 ----- ----- -0.204 ----- -0.057 RESID 49 (T): -3.326 -0.050 ----- -0.380 0.829 0.177 RESID 50 (G): -4.293 ----- ----- 0.906 ----- -0.025 RESID 51 (L): 0.809 -0.079 ----- 1.528 -0.547 0.209 RESID 52 (R): -0.387 0.945 ----- -0.515 2.504 0.267 RESID 53 (C): -1.053 -1.368 ----- 0.176 0.095 0.406 RESID 54 (R): 1.310 -0.223 ----- 0.284 -0.464 1.771 RESID 55 (S): 3.069 -0.123 ----- 0.233 -0.701 0.162 RESID 56 (C): 2.291 -0.233 ----- 0.022 3.524 0.139 RESID 57 (S): 1.595 -0.219 ----- 0.981 0.790 -0.153 RESID 58 (G): 0.134 ----- ----- 1.157 ----- 0.570 RESID 59 (D): 0.176 -0.175 ----- 0.935 -1.077 -0.179 RESID 60 (V): 2.894 -0.244 ----- 0.277 -0.070 -0.190 RESID 61 (T): -0.471 -0.189 ----- 0.420 -0.341 -0.030 RESID 62 (P): ----- -0.180 ----- 0.247 -0.598 ----- RESID 63 (A): -2.145 0.124 ----- -0.219 -1.112 0.033 RESID 64 (P): ----- -0.044 ----- -0.055 1.581 ----- RESID 65 (V): 1.969 -0.191 ----- 0.164 -0.430 0.229 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 59 Average Difference: 0.277 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 72 Average Difference: 0.047 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 64 Average Difference: -0.218 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 55 Average Difference: -0.236 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 59 Average Difference: -0.140 +/- 0.486 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 126.221 -2.533 RESID 2 (A): HA 4.298 4.298 4.627 -0.329 RESID 2 (A): CA 52.710 52.710 51.828 0.882 RESID 2 (A): CB 19.235 19.235 19.841 -0.606 RESID 2 (A): H 8.653 8.653 8.282 0.371 RESID 3 (M): N 119.289 119.289 120.864 -1.575 RESID 3 (M): HA 4.426 4.426 4.654 -0.228 RESID 3 (M): CA 55.430 55.430 55.634 -0.204 RESID 3 (M): CB 32.532 32.532 34.285 -1.753 RESID 3 (M): H 8.545 8.545 8.153 0.392 RESID 4 (E): N 122.149 122.149 126.379 -4.230 RESID 4 (E): HA 4.244 4.244 4.416 -0.172 RESID 4 (E): CA 57.031 57.031 55.553 1.478 RESID 4 (E): CB 30.006 30.006 27.837 2.169 RESID 4 (E): H 8.440 8.440 8.817 -0.377 RESID 5 (G): N 110.051 110.051 107.228 2.823 RESID 5 (G): CA 45.408 45.408 44.782 0.626 RESID 5 (G): H 8.500 8.500 7.971 0.529 RESID 6 (Q): N 119.509 119.509 121.471 -1.962 RESID 6 (Q): HA 4.286 4.286 4.361 -0.075 RESID 6 (Q): CA 56.000 56.000 55.710 0.290 RESID 6 (Q): CB 29.208 29.208 29.322 -0.114 RESID 6 (Q): H 8.242 8.242 8.741 -0.499 RESID 7 (Q): N 121.049 121.049 118.162 2.887 RESID 7 (Q): HA 4.261 4.261 4.366 -0.105 RESID 7 (Q): CA 56.104 56.104 55.417 0.687 RESID 7 (Q): CB 29.204 29.204 29.407 -0.203 RESID 7 (Q): H 8.534 8.534 7.700 0.834 RESID 8 (N): N 119.289 119.289 114.366 4.923 RESID 8 (N): HA 4.645 4.645 4.499 0.146 RESID 8 (N): CA 53.107 53.107 54.071 -0.964 RESID 8 (N): CB 38.519 38.519 37.209 1.310 RESID 8 (N): H 8.486 8.486 8.659 -0.173 RESID 9 (L): N 122.204 122.204 121.028 1.176 RESID 9 (L): HA 4.291 4.291 4.523 -0.232 RESID 9 (L): CA 54.716 54.716 54.002 0.714 RESID 9 (L): CB 42.397 42.397 41.790 0.607 RESID 9 (L): H 8.145 8.145 7.777 0.368 RESID 10 (A): N 126.188 126.188 127.657 -1.469 RESID 10 (A): HA 4.532 4.532 4.576 -0.044 RESID 10 (A): CA 50.337 50.337 50.543 -0.206 RESID 10 (A): CB 17.793 17.793 18.465 -0.672 RESID 10 (A): H 8.324 8.324 8.313 0.011 RESID 11 (P): HA 4.364 4.364 4.371 -0.007 RESID 11 (P): CA 63.908 63.908 63.298 0.610 RESID 11 (P): CB 31.869 31.869 32.265 -0.396 RESID 12 (G): N 108.951 108.951 106.583 2.368 RESID 12 (G): CA 45.221 45.221 44.808 0.413 RESID 12 (G): H 8.501 8.501 7.968 0.533 RESID 13 (A): N 123.134 123.134 128.926 -5.792 RESID 13 (A): HA 4.234 4.234 4.431 -0.197 RESID 13 (A): CA 52.109 52.109 51.635 0.474 RESID 13 (A): CB 19.525 19.525 17.890 1.635 RESID 13 (A): H 7.957 7.957 8.340 -0.383 RESID 14 (R): N 116.759 116.759 120.659 -3.900 RESID 14 (R): HA 4.119 4.119 4.761 -0.642 RESID 14 (R): CA 53.810 53.810 54.940 -1.130 RESID 14 (R): CB 32.453 32.453 34.186 -1.733 RESID 14 (R): H 7.990 7.990 7.750 0.240 RESID 15 (C): N 123.688 123.688 124.827 -1.139 RESID 15 (C): HA 4.017 4.017 4.699 -0.682 RESID 15 (C): CA 59.110 59.110 58.806 0.304 RESID 15 (C): CB 31.057 31.057 27.620 3.437 RESID 15 (C): H 7.646 7.646 8.568 -0.922 RESID 16 (G): N 117.749 117.749 116.815 0.934 RESID 16 (G): CA 46.785 46.785 47.019 -0.234 RESID 16 (G): H 8.916 8.916 9.299 -0.383 RESID 17 (V): N 122.602 122.602 119.929 2.673 RESID 17 (V): HA 4.014 4.014 3.927 0.087 RESID 17 (V): CA 65.031 65.031 64.436 0.594 RESID 17 (V): CB 32.840 32.840 32.343 0.498 RESID 17 (V): H 8.856 8.856 7.822 1.034 RESID 18 (C): N 115.430 115.430 117.393 -1.963 RESID 18 (C): HA 4.926 4.926 4.740 0.186 RESID 18 (C): CA 58.179 58.179 59.427 -1.248 RESID 18 (C): CB 31.611 31.611 30.133 1.478 RESID 18 (C): H 7.758 7.758 8.239 -0.481 RESID 19 (G): N 113.040 113.040 109.563 3.477 RESID 19 (G): CA 46.357 46.357 45.610 0.747 RESID 19 (G): H 8.029 8.029 8.906 -0.877 RESID 20 (D): N 123.399 123.399 120.096 3.303 RESID 20 (D): HA 5.007 5.007 4.862 0.145 RESID 20 (D): CA 53.514 53.514 52.511 1.002 RESID 20 (D): CB 44.542 44.542 43.367 1.175 RESID 20 (D): H 8.722 8.722 7.678 1.044 RESID 21 (G): N 111.371 111.371 110.221 1.150 RESID 21 (G): CA 45.107 45.107 44.221 0.886 RESID 21 (G): H 8.667 8.667 8.582 0.085 RESID 22 (T): N 118.220 118.220 119.051 -0.831 RESID 22 (T): HA 3.979 3.979 4.177 -0.198 RESID 22 (T): CA 64.367 64.367 63.651 0.716 RESID 22 (T): CB 67.783 67.783 69.164 -1.381 RESID 22 (T): H 8.784 8.784 8.506 0.278 RESID 23 (D): N 127.251 127.251 125.631 1.620 RESID 23 (D): HA 4.301 4.301 4.282 0.019 RESID 23 (D): CA 55.427 55.427 54.840 0.587 RESID 23 (D): CB 39.039 39.039 40.322 -1.284 RESID 23 (D): H 9.376 9.376 8.937 0.439 RESID 24 (V): N 111.371 111.371 118.025 -6.654 RESID 24 (V): HA 3.560 3.560 4.394 -0.834 RESID 24 (V): CA 61.716 61.716 60.900 0.816 RESID 24 (V): CB 32.292 32.292 33.763 -1.471 RESID 24 (V): H 7.402 7.402 8.000 -0.598 RESID 25 (L): N 123.908 123.908 128.290 -4.382 RESID 25 (L): HA 4.339 4.339 4.476 -0.137 RESID 25 (L): CA 52.522 52.522 53.775 -1.253 RESID 25 (L): CB 42.442 42.442 43.593 -1.151 RESID 25 (L): H 8.328 8.328 8.843 -0.515 RESID 26 (R): N 116.626 116.626 120.394 -3.768 RESID 26 (R): HA 5.101 5.101 5.240 -0.139 RESID 26 (R): CA 52.655 52.655 54.160 -1.504 RESID 26 (R): CB 31.668 31.668 31.490 0.178 RESID 26 (R): H 7.877 7.877 8.095 -0.218 RESID 27 (C): N 126.328 126.328 123.709 2.619 RESID 27 (C): HA 4.315 4.315 4.754 -0.439 RESID 27 (C): CA 60.398 60.398 59.445 0.953 RESID 27 (C): CB 30.667 30.667 28.880 1.787 RESID 27 (C): H 9.182 9.182 8.394 0.788 RESID 28 (T): N 122.470 122.470 122.380 0.090 RESID 28 (T): HA 4.166 4.166 4.339 -0.173 RESID 28 (T): CA 64.686 64.686 63.922 0.764 RESID 28 (T): CB 69.846 69.846 68.835 1.011 RESID 28 (T): H 8.956 8.956 9.001 -0.045 RESID 29 (H): N 123.908 123.908 119.709 4.199 RESID 29 (H): HA 4.909 4.909 4.614 0.295 RESID 29 (H): CA 58.104 58.104 57.504 0.600 RESID 29 (H): CB 30.545 30.545 31.018 -0.473 RESID 29 (H): H 9.464 9.464 8.243 1.221 RESID 30 (C): N 119.946 119.946 114.898 5.048 RESID 30 (C): HA 4.811 4.811 4.771 0.040 RESID 30 (C): CA 59.090 59.090 56.607 2.483 RESID 30 (C): CB 32.898 32.898 30.540 2.358 RESID 30 (C): H 8.710 8.710 7.827 0.883 RESID 31 (A): N 120.477 120.477 124.705 -4.228 RESID 31 (A): HA 4.284 4.284 4.464 -0.180 RESID 31 (A): CA 54.490 54.490 51.915 2.575 RESID 31 (A): CB 17.418 17.418 18.933 -1.515 RESID 31 (A): H 7.626 7.626 8.346 -0.720 RESID 32 (A): N 125.524 125.524 126.143 -0.619 RESID 32 (A): HA 4.246 4.246 4.515 -0.269 RESID 32 (A): CA 53.840 53.840 52.674 1.166 RESID 32 (A): CB 20.334 20.334 21.677 -1.343 RESID 32 (A): H 9.152 9.152 8.318 0.834 RESID 33 (A): N 123.257 123.257 128.078 -4.821 RESID 33 (A): HA 5.410 5.410 5.558 -0.148 RESID 33 (A): CA 49.806 49.806 50.222 -0.416 RESID 33 (A): CB 19.628 19.628 19.966 -0.338 RESID 33 (A): H 8.490 8.490 8.833 -0.343 RESID 34 (F): N 118.220 118.220 119.922 -1.702 RESID 34 (F): HA 5.074 5.074 4.848 0.226 RESID 34 (F): CA 55.762 55.762 56.498 -0.736 RESID 34 (F): CB 39.222 39.222 41.113 -1.891 RESID 34 (F): H 8.948 8.948 8.788 0.160 RESID 35 (H): N 116.759 116.759 119.947 -3.188 RESID 35 (H): HA 4.886 4.886 4.946 -0.060 RESID 35 (H): CA 56.138 56.138 54.641 1.497 RESID 35 (H): CB 32.023 32.023 31.670 0.353 RESID 35 (H): H 7.932 7.932 8.020 -0.088 RESID 36 (W): N 127.649 127.649 127.201 0.448 RESID 36 (W): HA 4.438 4.438 4.580 -0.142 RESID 36 (W): CA 62.373 62.373 62.213 0.160 RESID 36 (W): CB 29.324 29.324 30.061 -0.737 RESID 36 (W): H 9.421 9.421 9.094 0.327 RESID 37 (R): N 113.040 113.040 114.649 -1.609 RESID 37 (R): HA 4.404 4.404 4.325 0.079 RESID 37 (R): CA 57.473 57.473 58.267 -0.794 RESID 37 (R): CB 29.167 29.167 29.563 -0.396 RESID 37 (R): H 9.075 9.075 8.551 0.524 RESID 38 (C): N 116.493 116.493 115.121 1.372 RESID 38 (C): HA 4.218 4.218 4.571 -0.353 RESID 38 (C): CA 62.459 62.459 59.658 2.801 RESID 38 (C): CB 29.676 29.676 27.153 2.523 RESID 38 (C): H 7.169 7.169 7.861 -0.692 RESID 39 (H): N 118.220 118.220 116.386 1.834 RESID 39 (H): HA 4.223 4.223 4.349 -0.126 RESID 39 (H): CA 58.476 58.476 57.509 0.967 RESID 39 (H): CB 35.340 35.340 31.555 3.785 RESID 39 (H): H 7.562 7.562 7.680 -0.118 RESID 40 (F): N 117.157 117.157 117.538 -0.381 RESID 40 (F): HA 4.783 4.783 4.730 0.053 RESID 40 (F): CA 52.659 52.659 55.019 -2.360 RESID 40 (F): CB 38.807 38.807 39.760 -0.953 RESID 40 (F): H 8.282 8.282 8.238 0.044 RESID 41 (P): HA 4.487 4.487 4.437 0.050 RESID 41 (P): CA 63.219 63.219 63.090 0.129 RESID 41 (P): CB 32.215 32.215 32.032 0.183 RESID 42 (A): N 123.001 123.001 125.805 -2.804 RESID 42 (A): HA 4.358 4.358 4.205 0.153 RESID 42 (A): CA 53.013 53.013 54.094 -1.081 RESID 42 (A): CB 18.641 18.641 18.725 -0.084 RESID 42 (A): H 8.635 8.635 8.575 0.061 RESID 43 (G): N 108.291 108.291 104.814 3.477 RESID 43 (G): CA 45.466 45.466 44.925 0.541 RESID 43 (G): H 8.529 8.529 8.224 0.305 RESID 44 (T): N 113.961 113.961 119.035 -5.074 RESID 44 (T): HA 4.424 4.424 4.549 -0.125 RESID 44 (T): CA 62.074 62.074 61.956 0.118 RESID 44 (T): CB 70.259 70.259 70.058 0.201 RESID 44 (T): H 7.971 7.971 7.741 0.230 RESID 45 (S): N 120.467 120.467 120.077 0.390 RESID 45 (S): HA 4.280 4.280 4.694 -0.414 RESID 45 (S): CA 58.274 58.274 57.655 0.619 RESID 45 (S): CB 63.906 63.906 64.305 -0.399 RESID 45 (S): H 8.644 8.644 8.539 0.105 RESID 46 (R): N 124.196 124.196 121.870 2.326 RESID 46 (R): HA 3.920 3.920 3.940 -0.020 RESID 46 (R): CA 53.152 53.152 53.427 -0.275 RESID 46 (R): CB 29.902 29.902 28.984 0.918 RESID 46 (R): H 8.197 8.197 8.170 0.027 RESID 47 (P): HA 4.298 4.298 4.406 -0.108 RESID 47 (P): CA 62.818 62.818 62.374 0.444 RESID 47 (P): CB 32.186 32.186 32.492 -0.306 RESID 48 (G): N 108.071 108.071 109.578 -1.507 RESID 48 (G): CA 45.679 45.679 45.722 -0.043 RESID 48 (G): H 8.492 8.492 8.626 -0.134 RESID 49 (T): N 111.151 111.151 110.695 0.456 RESID 49 (T): HA 4.377 4.377 4.357 0.020 RESID 49 (T): CA 60.690 60.690 61.413 -0.723 RESID 49 (T): CB 70.332 70.332 69.307 1.025 RESID 49 (T): H 7.669 7.669 7.706 -0.037 RESID 50 (G): N 110.491 110.491 109.215 1.276 RESID 50 (G): CA 46.181 46.181 44.539 1.642 RESID 50 (G): H 8.459 8.459 7.344 1.115 RESID 51 (L): N 121.407 121.407 122.415 -1.008 RESID 51 (L): HA 4.282 4.282 4.286 -0.004 RESID 51 (L): CA 56.368 56.368 55.245 1.123 RESID 51 (L): CB 42.819 42.819 42.294 0.525 RESID 51 (L): H 8.248 8.248 8.459 -0.211 RESID 52 (R): N 124.997 124.997 125.614 -0.617 RESID 52 (R): HA 5.847 5.847 4.802 1.045 RESID 52 (R): CA 54.131 54.131 55.271 -1.140 RESID 52 (R): CB 34.985 34.985 32.331 2.654 RESID 52 (R): H 8.639 8.639 8.431 0.208 RESID 53 (C): N 120.743 120.743 122.394 -1.651 RESID 53 (C): HA 3.493 3.493 4.481 -0.988 RESID 53 (C): CA 57.204 57.204 56.751 0.453 RESID 53 (C): CB 30.779 30.779 29.911 0.868 RESID 53 (C): H 8.933 8.933 8.504 0.429 RESID 54 (R): N 121.407 121.407 120.011 1.396 RESID 54 (R): HA 3.810 3.810 4.007 -0.197 RESID 54 (R): CA 59.387 59.387 59.476 -0.089 RESID 54 (R): CB 28.883 28.883 29.750 -0.868 RESID 54 (R): H 10.380 10.380 8.653 1.727 RESID 55 (S): N 117.300 117.300 115.173 2.127 RESID 55 (S): HA 4.258 4.258 4.277 -0.019 RESID 55 (S): CA 61.216 61.216 60.849 0.367 RESID 55 (S): CB 62.830 62.830 63.372 -0.542 RESID 55 (S): H 8.228 8.228 8.004 0.224 RESID 56 (C): N 122.602 122.602 119.569 3.033 RESID 56 (C): HA 4.186 4.186 4.379 -0.193 RESID 56 (C): CA 61.242 61.242 61.412 -0.170 RESID 56 (C): CB 29.916 29.916 26.708 3.208 RESID 56 (C): H 7.999 7.999 7.809 0.190 RESID 57 (S): N 115.430 115.430 115.381 0.049 RESID 57 (S): HA 4.266 4.266 4.425 -0.159 RESID 57 (S): CA 59.992 59.992 60.784 -0.792 RESID 57 (S): CB 63.492 63.492 62.655 0.837 RESID 57 (S): H 7.938 7.938 8.788 -0.850 RESID 58 (G): N 109.391 109.391 109.226 0.165 RESID 58 (G): CA 45.426 45.426 46.263 -0.837 RESID 58 (G): H 8.013 8.013 7.854 0.159 RESID 59 (D): N 120.345 120.345 121.191 -0.846 RESID 59 (D): HA 4.591 4.591 4.676 -0.085 RESID 59 (D): CA 54.292 54.292 54.493 -0.202 RESID 59 (D): CB 41.083 41.083 41.708 -0.625 RESID 59 (D): H 8.130 8.130 7.698 0.432 RESID 60 (V): N 119.548 119.548 121.795 -2.247 RESID 60 (V): HA 4.158 4.158 4.184 -0.026 RESID 60 (V): CA 61.915 61.915 62.018 -0.103 RESID 60 (V): CB 32.515 32.515 30.585 1.930 RESID 60 (V): H 8.072 8.072 7.411 0.661 RESID 61 (T): N 121.407 121.407 120.672 0.735 RESID 61 (T): HA 4.509 4.509 4.694 -0.185 RESID 61 (T): CA 59.848 59.848 58.965 0.883 RESID 61 (T): CB 69.602 69.602 70.850 -1.248 RESID 61 (T): H 8.335 8.335 7.687 0.648 RESID 62 (P): HA 4.362 4.362 4.497 -0.135 RESID 62 (P): CA 62.903 62.903 62.715 0.188 RESID 62 (P): CB 31.949 31.949 32.221 -0.272 RESID 63 (A): N 125.923 125.923 127.083 -1.160 RESID 63 (A): HA 4.538 4.538 4.449 0.089 RESID 63 (A): CA 50.268 50.268 50.675 -0.407 RESID 63 (A): CB 17.700 17.700 19.120 -1.420 RESID 63 (A): H 8.368 8.368 8.245 0.123 RESID 64 (P): HA 4.410 4.410 4.436 -0.026 RESID 64 (P): CA 62.897 62.897 63.057 -0.160 RESID 64 (P): CB 31.924 31.924 31.430 0.494 RESID 65 (V): N 120.526 120.526 121.819 -1.293 RESID 65 (V): HA 4.073 4.073 4.373 -0.300 RESID 65 (V): CA 62.326 62.326 62.116 0.210 RESID 65 (V): CB 32.080 32.080 32.486 -0.406 RESID 65 (V): H 8.270 8.270 8.282 -0.012 N HA C CA CB H RESID 3 (M): -1.575 -0.228 ----- -0.204 -1.753 0.392 RESID 4 (E): -4.230 -0.172 ----- 1.478 2.169 -0.377 RESID 5 (G): 2.823 ----- ----- 0.626 ----- 0.529 RESID 6 (Q): -1.962 -0.075 ----- 0.290 -0.114 -0.499 RESID 7 (Q): 2.887 -0.105 ----- 0.687 -0.203 0.834 RESID 8 (N): 4.923 0.146 ----- -0.964 1.310 -0.173 RESID 9 (L): 1.176 -0.232 ----- 0.714 0.607 0.368 RESID 10 (A): -1.469 -0.044 ----- -0.206 -0.672 0.011 RESID 11 (P): ----- -0.007 ----- 0.610 -0.396 ----- RESID 12 (G): 2.368 ----- ----- 0.413 ----- 0.533 RESID 13 (A): -5.792 -0.197 ----- 0.474 1.635 -0.383 RESID 14 (R): -3.900 -0.642 ----- -1.130 -1.733 0.240 RESID 15 (C): -1.139 -0.682 ----- 0.304 3.437 -0.922 RESID 16 (G): 0.934 ----- ----- -0.234 ----- -0.383 RESID 17 (V): 2.673 0.087 ----- 0.594 0.498 1.034 RESID 18 (C): -1.963 0.186 ----- -1.248 1.478 -0.481 RESID 19 (G): 3.477 ----- ----- 0.747 ----- -0.877 RESID 20 (D): 3.303 0.145 ----- 1.002 1.175 1.044 RESID 21 (G): 1.150 ----- ----- 0.886 ----- 0.085 RESID 22 (T): -0.831 -0.198 ----- 0.716 -1.381 0.278 RESID 23 (D): 1.620 0.019 ----- 0.587 -1.284 0.439 RESID 24 (V): -6.654 -0.834 ----- 0.816 -1.471 -0.598 RESID 25 (L): -4.382 -0.137 ----- -1.253 -1.151 -0.515 RESID 26 (R): -3.768 -0.139 ----- -1.504 0.178 -0.218 RESID 27 (C): 2.619 -0.439 ----- 0.953 1.787 0.788 RESID 28 (T): 0.090 -0.173 ----- 0.764 1.011 -0.045 RESID 29 (H): 4.199 0.295 ----- 0.600 -0.473 1.221 RESID 30 (C): 5.048 0.040 ----- 2.483 2.358 0.883 RESID 31 (A): -4.228 -0.180 ----- 2.575 -1.515 -0.720 RESID 32 (A): -0.619 -0.269 ----- 1.166 -1.343 0.834 RESID 33 (A): -4.821 -0.148 ----- -0.416 -0.338 -0.343 RESID 34 (F): -1.702 0.226 ----- -0.736 -1.891 0.160 RESID 35 (H): -3.188 -0.060 ----- 1.497 0.353 -0.088 RESID 36 (W): 0.448 -0.142 ----- 0.160 -0.737 0.327 RESID 37 (R): -1.609 0.079 ----- -0.794 -0.396 0.524 RESID 38 (C): 1.372 -0.353 ----- 2.801 2.523 -0.692 RESID 39 (H): 1.834 -0.126 ----- 0.967 3.785 -0.118 RESID 40 (F): -0.381 0.053 ----- -2.360 -0.953 0.044 RESID 41 (P): ----- 0.050 ----- 0.129 0.183 ----- RESID 42 (A): -2.804 0.153 ----- -1.081 -0.084 0.061 RESID 43 (G): 3.477 ----- ----- 0.541 ----- 0.305 RESID 44 (T): -5.074 -0.125 ----- 0.118 0.201 0.230 RESID 45 (S): 0.390 -0.414 ----- 0.619 -0.399 0.105 RESID 46 (R): 2.326 -0.020 ----- -0.275 0.918 0.027 RESID 47 (P): ----- -0.108 ----- 0.444 -0.306 ----- RESID 48 (G): -1.507 ----- ----- -0.043 ----- -0.134 RESID 49 (T): 0.456 0.020 ----- -0.723 1.025 -0.037 RESID 50 (G): 1.276 ----- ----- 1.642 ----- 1.115 RESID 51 (L): -1.008 -0.004 ----- 1.123 0.525 -0.211 RESID 52 (R): -0.617 1.045 ----- -1.140 2.654 0.208 RESID 53 (C): -1.651 -0.988 ----- 0.453 0.868 0.429 RESID 54 (R): 1.396 -0.197 ----- -0.089 -0.868 1.727 RESID 55 (S): 2.127 -0.019 ----- 0.367 -0.542 0.224 RESID 56 (C): 3.033 -0.193 ----- -0.170 3.208 0.190 RESID 57 (S): 0.049 -0.159 ----- -0.792 0.837 -0.850 RESID 58 (G): 0.165 ----- ----- -0.837 ----- 0.159 RESID 59 (D): -0.846 -0.085 ----- -0.202 -0.625 0.432 RESID 60 (V): -2.247 -0.026 ----- -0.103 1.930 0.661 RESID 61 (T): 0.735 -0.185 ----- 0.883 -1.248 0.648 RESID 62 (P): ----- -0.135 ----- 0.188 -0.272 ----- RESID 63 (A): -1.160 0.089 ----- -0.407 -1.420 0.123 RESID 64 (P): ----- -0.026 ----- -0.160 0.494 ----- RESID 65 (V): -1.293 -0.300 ----- 0.210 -0.406 -0.012 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 59 Average Difference: 0.281 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 72 Average Difference: 0.066 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 64 Average Difference: -0.241 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 55 Average Difference: -0.229 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 59 Average Difference: -0.151 +/- 0.554 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.461 2.227 RESID 2 (A): HA 4.298 4.298 4.138 0.160 RESID 2 (A): CA 52.710 52.710 52.509 0.201 RESID 2 (A): CB 19.235 19.235 18.503 0.732 RESID 2 (A): H 8.653 8.653 8.108 0.545 RESID 3 (M): N 119.289 119.289 119.876 -0.587 RESID 3 (M): HA 4.426 4.426 4.520 -0.094 RESID 3 (M): CA 55.430 55.430 55.378 0.052 RESID 3 (M): CB 32.532 32.532 33.183 -0.651 RESID 3 (M): H 8.545 8.545 7.842 0.703 RESID 4 (E): N 122.149 122.149 124.919 -2.770 RESID 4 (E): HA 4.244 4.244 4.457 -0.213 RESID 4 (E): CA 57.031 57.031 55.906 1.125 RESID 4 (E): CB 30.006 30.006 30.601 -0.595 RESID 4 (E): H 8.440 8.440 8.535 -0.095 RESID 5 (G): N 110.051 110.051 108.863 1.188 RESID 5 (G): CA 45.408 45.408 44.904 0.504 RESID 5 (G): H 8.500 8.500 8.512 -0.012 RESID 6 (Q): N 119.509 119.509 124.416 -4.907 RESID 6 (Q): HA 4.286 4.286 4.286 0.000 RESID 6 (Q): CA 56.000 56.000 55.166 0.834 RESID 6 (Q): CB 29.208 29.208 29.024 0.184 RESID 6 (Q): H 8.242 8.242 8.558 -0.316 RESID 7 (Q): N 121.049 121.049 119.821 1.228 RESID 7 (Q): HA 4.261 4.261 4.098 0.163 RESID 7 (Q): CA 56.104 56.104 55.743 0.361 RESID 7 (Q): CB 29.204 29.204 28.322 0.882 RESID 7 (Q): H 8.534 8.534 8.432 0.102 RESID 8 (N): N 119.289 119.289 116.533 2.756 RESID 8 (N): HA 4.645 4.645 4.546 0.099 RESID 8 (N): CA 53.107 53.107 54.254 -1.147 RESID 8 (N): CB 38.519 38.519 38.544 -0.025 RESID 8 (N): H 8.486 8.486 8.387 0.099 RESID 9 (L): N 122.204 122.204 122.095 0.109 RESID 9 (L): HA 4.291 4.291 4.473 -0.182 RESID 9 (L): CA 54.716 54.716 53.734 0.982 RESID 9 (L): CB 42.397 42.397 41.596 0.801 RESID 9 (L): H 8.145 8.145 7.605 0.540 RESID 10 (A): N 126.188 126.188 130.007 -3.819 RESID 10 (A): HA 4.532 4.532 4.484 0.048 RESID 10 (A): CA 50.337 50.337 50.411 -0.074 RESID 10 (A): CB 17.793 17.793 18.599 -0.806 RESID 10 (A): H 8.324 8.324 8.235 0.089 RESID 11 (P): HA 4.364 4.364 4.343 0.021 RESID 11 (P): CA 63.908 63.908 63.071 0.837 RESID 11 (P): CB 31.869 31.869 30.050 1.819 RESID 12 (G): N 108.951 108.951 111.896 -2.945 RESID 12 (G): CA 45.221 45.221 44.795 0.426 RESID 12 (G): H 8.501 8.501 8.305 0.196 RESID 13 (A): N 123.134 123.134 127.445 -4.311 RESID 13 (A): HA 4.234 4.234 4.521 -0.287 RESID 13 (A): CA 52.109 52.109 51.537 0.572 RESID 13 (A): CB 19.525 19.525 18.728 0.797 RESID 13 (A): H 7.957 7.957 8.578 -0.621 RESID 14 (R): N 116.759 116.759 120.231 -3.472 RESID 14 (R): HA 4.119 4.119 4.590 -0.471 RESID 14 (R): CA 53.810 53.810 54.818 -1.008 RESID 14 (R): CB 32.453 32.453 34.636 -2.183 RESID 14 (R): H 7.990 7.990 7.749 0.241 RESID 15 (C): N 123.688 123.688 122.328 1.360 RESID 15 (C): HA 4.017 4.017 4.640 -0.623 RESID 15 (C): CA 59.110 59.110 58.958 0.152 RESID 15 (C): CB 31.057 31.057 26.735 4.322 RESID 15 (C): H 7.646 7.646 8.450 -0.804 RESID 16 (G): N 117.749 117.749 116.764 0.985 RESID 16 (G): CA 46.785 46.785 47.244 -0.459 RESID 16 (G): H 8.916 8.916 9.121 -0.205 RESID 17 (V): N 122.602 122.602 120.430 2.172 RESID 17 (V): HA 4.014 4.014 4.039 -0.025 RESID 17 (V): CA 65.031 65.031 64.647 0.384 RESID 17 (V): CB 32.840 32.840 32.288 0.551 RESID 17 (V): H 8.856 8.856 7.787 1.069 RESID 18 (C): N 115.430 115.430 117.402 -1.972 RESID 18 (C): HA 4.926 4.926 4.765 0.161 RESID 18 (C): CA 58.179 58.179 59.524 -1.345 RESID 18 (C): CB 31.611 31.611 29.752 1.859 RESID 18 (C): H 7.758 7.758 8.143 -0.385 RESID 19 (G): N 113.040 113.040 109.778 3.262 RESID 19 (G): CA 46.357 46.357 45.640 0.717 RESID 19 (G): H 8.029 8.029 8.885 -0.856 RESID 20 (D): N 123.399 123.399 120.030 3.369 RESID 20 (D): HA 5.007 5.007 4.996 0.011 RESID 20 (D): CA 53.514 53.514 52.181 1.333 RESID 20 (D): CB 44.542 44.542 44.226 0.316 RESID 20 (D): H 8.722 8.722 7.586 1.136 RESID 21 (G): N 111.371 111.371 109.435 1.936 RESID 21 (G): CA 45.107 45.107 44.516 0.591 RESID 21 (G): H 8.667 8.667 8.652 0.015 RESID 22 (T): N 118.220 118.220 116.297 1.923 RESID 22 (T): HA 3.979 3.979 4.344 -0.365 RESID 22 (T): CA 64.367 64.367 63.585 0.782 RESID 22 (T): CB 67.783 67.783 69.752 -1.969 RESID 22 (T): H 8.784 8.784 8.782 0.002 RESID 23 (D): N 127.251 127.251 124.516 2.735 RESID 23 (D): HA 4.301 4.301 4.267 0.034 RESID 23 (D): CA 55.427 55.427 55.550 -0.123 RESID 23 (D): CB 39.039 39.039 39.497 -0.458 RESID 23 (D): H 9.376 9.376 8.802 0.574 RESID 24 (V): N 111.371 111.371 117.076 -5.705 RESID 24 (V): HA 3.560 3.560 4.270 -0.710 RESID 24 (V): CA 61.716 61.716 61.106 0.610 RESID 24 (V): CB 32.292 32.292 33.308 -1.016 RESID 24 (V): H 7.402 7.402 7.785 -0.383 RESID 25 (L): N 123.908 123.908 127.432 -3.524 RESID 25 (L): HA 4.339 4.339 4.497 -0.158 RESID 25 (L): CA 52.522 52.522 53.954 -1.432 RESID 25 (L): CB 42.442 42.442 42.676 -0.234 RESID 25 (L): H 8.328 8.328 8.507 -0.178 RESID 26 (R): N 116.626 116.626 120.320 -3.694 RESID 26 (R): HA 5.101 5.101 5.336 -0.235 RESID 26 (R): CA 52.655 52.655 53.469 -0.814 RESID 26 (R): CB 31.668 31.668 31.655 0.013 RESID 26 (R): H 7.877 7.877 8.129 -0.252 RESID 27 (C): N 126.328 126.328 122.396 3.932 RESID 27 (C): HA 4.315 4.315 4.942 -0.627 RESID 27 (C): CA 60.398 60.398 59.079 1.319 RESID 27 (C): CB 30.667 30.667 28.942 1.725 RESID 27 (C): H 9.182 9.182 8.327 0.855 RESID 28 (T): N 122.470 122.470 121.143 1.327 RESID 28 (T): HA 4.166 4.166 4.418 -0.252 RESID 28 (T): CA 64.686 64.686 64.379 0.307 RESID 28 (T): CB 69.846 69.846 69.275 0.571 RESID 28 (T): H 8.956 8.956 9.180 -0.224 RESID 29 (H): N 123.908 123.908 119.203 4.705 RESID 29 (H): HA 4.909 4.909 4.616 0.293 RESID 29 (H): CA 58.104 58.104 56.970 1.134 RESID 29 (H): CB 30.545 30.545 30.771 -0.226 RESID 29 (H): H 9.464 9.464 8.757 0.707 RESID 30 (C): N 119.946 119.946 114.789 5.157 RESID 30 (C): HA 4.811 4.811 4.762 0.049 RESID 30 (C): CA 59.090 59.090 56.691 2.399 RESID 30 (C): CB 32.898 32.898 30.649 2.249 RESID 30 (C): H 8.710 8.710 7.727 0.983 RESID 31 (A): N 120.477 120.477 124.723 -4.246 RESID 31 (A): HA 4.284 4.284 4.510 -0.226 RESID 31 (A): CA 54.490 54.490 51.846 2.644 RESID 31 (A): CB 17.418 17.418 18.973 -1.555 RESID 31 (A): H 7.626 7.626 8.332 -0.706 RESID 32 (A): N 125.524 125.524 125.141 0.383 RESID 32 (A): HA 4.246 4.246 4.555 -0.309 RESID 32 (A): CA 53.840 53.840 52.408 1.432 RESID 32 (A): CB 20.334 20.334 22.128 -1.794 RESID 32 (A): H 9.152 9.152 8.342 0.810 RESID 33 (A): N 123.257 123.257 125.399 -2.142 RESID 33 (A): HA 5.410 5.410 5.582 -0.172 RESID 33 (A): CA 49.806 49.806 50.256 -0.450 RESID 33 (A): CB 19.628 19.628 20.269 -0.641 RESID 33 (A): H 8.490 8.490 8.627 -0.137 RESID 34 (F): N 118.220 118.220 120.619 -2.399 RESID 34 (F): HA 5.074 5.074 4.804 0.270 RESID 34 (F): CA 55.762 55.762 56.174 -0.412 RESID 34 (F): CB 39.222 39.222 41.052 -1.830 RESID 34 (F): H 8.948 8.948 8.692 0.256 RESID 35 (H): N 116.759 116.759 121.639 -4.880 RESID 35 (H): HA 4.886 4.886 4.883 0.003 RESID 35 (H): CA 56.138 56.138 54.555 1.583 RESID 35 (H): CB 32.023 32.023 31.614 0.409 RESID 35 (H): H 7.932 7.932 8.370 -0.438 RESID 36 (W): N 127.649 127.649 126.828 0.821 RESID 36 (W): HA 4.438 4.438 4.606 -0.168 RESID 36 (W): CA 62.373 62.373 62.125 0.248 RESID 36 (W): CB 29.324 29.324 29.790 -0.466 RESID 36 (W): H 9.421 9.421 9.173 0.248 RESID 37 (R): N 113.040 113.040 116.209 -3.169 RESID 37 (R): HA 4.404 4.404 4.272 0.132 RESID 37 (R): CA 57.473 57.473 58.837 -1.363 RESID 37 (R): CB 29.167 29.167 29.731 -0.564 RESID 37 (R): H 9.075 9.075 8.631 0.444 RESID 38 (C): N 116.493 116.493 114.868 1.625 RESID 38 (C): HA 4.218 4.218 4.528 -0.310 RESID 38 (C): CA 62.459 62.459 60.040 2.419 RESID 38 (C): CB 29.676 29.676 26.864 2.812 RESID 38 (C): H 7.169 7.169 7.924 -0.755 RESID 39 (H): N 118.220 118.220 117.090 1.130 RESID 39 (H): HA 4.223 4.223 4.432 -0.209 RESID 39 (H): CA 58.476 58.476 57.483 0.993 RESID 39 (H): CB 35.340 35.340 32.423 2.917 RESID 39 (H): H 7.562 7.562 7.587 -0.025 RESID 40 (F): N 117.157 117.157 118.073 -0.916 RESID 40 (F): HA 4.783 4.783 4.664 0.119 RESID 40 (F): CA 52.659 52.659 54.996 -2.337 RESID 40 (F): CB 38.807 38.807 40.184 -1.377 RESID 40 (F): H 8.282 8.282 8.178 0.104 RESID 41 (P): HA 4.487 4.487 4.489 -0.002 RESID 41 (P): CA 63.219 63.219 62.672 0.547 RESID 41 (P): CB 32.215 32.215 32.493 -0.278 RESID 42 (A): N 123.001 123.001 124.257 -1.256 RESID 42 (A): HA 4.358 4.358 4.169 0.189 RESID 42 (A): CA 53.013 53.013 54.120 -1.107 RESID 42 (A): CB 18.641 18.641 18.687 -0.046 RESID 42 (A): H 8.635 8.635 8.563 0.072 RESID 43 (G): N 108.291 108.291 104.423 3.868 RESID 43 (G): CA 45.466 45.466 45.058 0.408 RESID 43 (G): H 8.529 8.529 8.198 0.331 RESID 44 (T): N 113.961 113.961 119.111 -5.150 RESID 44 (T): HA 4.424 4.424 4.495 -0.071 RESID 44 (T): CA 62.074 62.074 63.192 -1.118 RESID 44 (T): CB 70.259 70.259 69.795 0.464 RESID 44 (T): H 7.971 7.971 7.851 0.120 RESID 45 (S): N 120.467 120.467 120.791 -0.324 RESID 45 (S): HA 4.280 4.280 4.525 -0.245 RESID 45 (S): CA 58.274 58.274 57.644 0.630 RESID 45 (S): CB 63.906 63.906 64.567 -0.661 RESID 45 (S): H 8.644 8.644 8.715 -0.071 RESID 46 (R): N 124.196 124.196 126.893 -2.697 RESID 46 (R): HA 3.920 3.920 3.486 0.434 RESID 46 (R): CA 53.152 53.152 53.861 -0.709 RESID 46 (R): CB 29.902 29.902 30.061 -0.159 RESID 46 (R): H 8.197 8.197 8.268 -0.071 RESID 47 (P): HA 4.298 4.298 4.425 -0.127 RESID 47 (P): CA 62.818 62.818 62.563 0.255 RESID 47 (P): CB 32.186 32.186 32.260 -0.074 RESID 48 (G): N 108.071 108.071 109.523 -1.452 RESID 48 (G): CA 45.679 45.679 45.735 -0.056 RESID 48 (G): H 8.492 8.492 8.701 -0.209 RESID 49 (T): N 111.151 111.151 111.943 -0.792 RESID 49 (T): HA 4.377 4.377 4.399 -0.022 RESID 49 (T): CA 60.690 60.690 61.152 -0.462 RESID 49 (T): CB 70.332 70.332 69.338 0.994 RESID 49 (T): H 7.669 7.669 7.745 -0.076 RESID 50 (G): N 110.491 110.491 108.722 1.769 RESID 50 (G): CA 46.181 46.181 44.336 1.845 RESID 50 (G): H 8.459 8.459 7.179 1.280 RESID 51 (L): N 121.407 121.407 122.999 -1.592 RESID 51 (L): HA 4.282 4.282 4.460 -0.178 RESID 51 (L): CA 56.368 56.368 55.211 1.157 RESID 51 (L): CB 42.819 42.819 41.959 0.860 RESID 51 (L): H 8.248 8.248 8.671 -0.423 RESID 52 (R): N 124.997 124.997 123.185 1.812 RESID 52 (R): HA 5.847 5.847 4.970 0.877 RESID 52 (R): CA 54.131 54.131 54.618 -0.487 RESID 52 (R): CB 34.985 34.985 32.451 2.534 RESID 52 (R): H 8.639 8.639 8.665 -0.026 RESID 53 (C): N 120.743 120.743 123.704 -2.961 RESID 53 (C): HA 3.493 3.493 4.268 -0.775 RESID 53 (C): CA 57.204 57.204 58.102 -0.899 RESID 53 (C): CB 30.779 30.779 28.883 1.896 RESID 53 (C): H 8.933 8.933 8.812 0.121 RESID 54 (R): N 121.407 121.407 120.557 0.850 RESID 54 (R): HA 3.810 3.810 3.866 -0.056 RESID 54 (R): CA 59.387 59.387 59.503 -0.116 RESID 54 (R): CB 28.883 28.883 29.807 -0.924 RESID 54 (R): H 10.380 10.380 8.652 1.728 RESID 55 (S): N 117.300 117.300 114.459 2.841 RESID 55 (S): HA 4.258 4.258 4.354 -0.096 RESID 55 (S): CA 61.216 61.216 61.138 0.078 RESID 55 (S): CB 62.830 62.830 62.721 0.109 RESID 55 (S): H 8.228 8.228 8.218 0.010 RESID 56 (C): N 122.602 122.602 119.860 2.742 RESID 56 (C): HA 4.186 4.186 4.256 -0.070 RESID 56 (C): CA 61.242 61.242 61.214 0.028 RESID 56 (C): CB 29.916 29.916 26.671 3.245 RESID 56 (C): H 7.999 7.999 7.827 0.172 RESID 57 (S): N 115.430 115.430 111.996 3.434 RESID 57 (S): HA 4.266 4.266 4.574 -0.308 RESID 57 (S): CA 59.992 59.992 58.368 1.624 RESID 57 (S): CB 63.492 63.492 63.765 -0.273 RESID 57 (S): H 7.938 7.938 8.350 -0.412 RESID 58 (G): N 109.391 109.391 109.663 -0.272 RESID 58 (G): CA 45.426 45.426 44.065 1.361 RESID 58 (G): H 8.013 8.013 7.351 0.662 RESID 59 (D): N 120.345 120.345 120.956 -0.611 RESID 59 (D): HA 4.591 4.591 4.752 -0.161 RESID 59 (D): CA 54.292 54.292 54.147 0.145 RESID 59 (D): CB 41.083 41.083 40.389 0.694 RESID 59 (D): H 8.130 8.130 8.454 -0.324 RESID 60 (V): N 119.548 119.548 123.039 -3.491 RESID 60 (V): HA 4.158 4.158 4.402 -0.244 RESID 60 (V): CA 61.915 61.915 62.346 -0.431 RESID 60 (V): CB 32.515 32.515 35.110 -2.595 RESID 60 (V): H 8.072 8.072 8.186 -0.114 RESID 61 (T): N 121.407 121.407 120.657 0.750 RESID 61 (T): HA 4.509 4.509 4.710 -0.201 RESID 61 (T): CA 59.848 59.848 59.351 0.497 RESID 61 (T): CB 69.602 69.602 68.943 0.659 RESID 61 (T): H 8.335 8.335 8.129 0.206 RESID 62 (P): HA 4.362 4.362 4.510 -0.148 RESID 62 (P): CA 62.903 62.903 62.883 0.020 RESID 62 (P): CB 31.949 31.949 32.577 -0.628 RESID 63 (A): N 125.923 125.923 126.423 -0.500 RESID 63 (A): HA 4.538 4.538 4.644 -0.106 RESID 63 (A): CA 50.268 50.268 50.057 0.211 RESID 63 (A): CB 17.700 17.700 19.708 -2.008 RESID 63 (A): H 8.368 8.368 8.241 0.127 RESID 64 (P): HA 4.410 4.410 4.458 -0.049 RESID 64 (P): CA 62.897 62.897 62.894 0.003 RESID 64 (P): CB 31.924 31.924 30.176 1.748 RESID 65 (V): N 120.526 120.526 121.419 -0.893 RESID 65 (V): HA 4.073 4.073 4.102 -0.029 RESID 65 (V): CA 62.326 62.326 62.287 0.039 RESID 65 (V): CB 32.080 32.080 31.106 0.974 RESID 65 (V): H 8.270 8.270 7.823 0.447 N HA C CA CB H RESID 3 (M): -0.587 -0.094 ----- 0.052 -0.651 0.703 RESID 4 (E): -2.770 -0.213 ----- 1.125 -0.595 -0.095 RESID 5 (G): 1.188 ----- ----- 0.504 ----- -0.012 RESID 6 (Q): -4.907 0.000 ----- 0.834 0.184 -0.316 RESID 7 (Q): 1.228 0.163 ----- 0.361 0.882 0.102 RESID 8 (N): 2.756 0.099 ----- -1.147 -0.025 0.099 RESID 9 (L): 0.109 -0.182 ----- 0.982 0.801 0.540 RESID 10 (A): -3.819 0.048 ----- -0.074 -0.806 0.089 RESID 11 (P): ----- 0.021 ----- 0.837 1.819 ----- RESID 12 (G): -2.945 ----- ----- 0.426 ----- 0.196 RESID 13 (A): -4.311 -0.287 ----- 0.572 0.797 -0.621 RESID 14 (R): -3.472 -0.471 ----- -1.008 -2.183 0.241 RESID 15 (C): 1.360 -0.623 ----- 0.152 4.322 -0.804 RESID 16 (G): 0.985 ----- ----- -0.459 ----- -0.205 RESID 17 (V): 2.172 -0.025 ----- 0.384 0.551 1.069 RESID 18 (C): -1.972 0.161 ----- -1.345 1.859 -0.385 RESID 19 (G): 3.262 ----- ----- 0.717 ----- -0.856 RESID 20 (D): 3.369 0.011 ----- 1.333 0.316 1.136 RESID 21 (G): 1.936 ----- ----- 0.591 ----- 0.015 RESID 22 (T): 1.923 -0.365 ----- 0.782 -1.969 0.002 RESID 23 (D): 2.735 0.034 ----- -0.123 -0.458 0.574 RESID 24 (V): -5.705 -0.710 ----- 0.610 -1.016 -0.383 RESID 25 (L): -3.524 -0.158 ----- -1.432 -0.234 -0.178 RESID 26 (R): -3.694 -0.235 ----- -0.814 0.013 -0.252 RESID 27 (C): 3.932 -0.627 ----- 1.319 1.725 0.855 RESID 28 (T): 1.327 -0.252 ----- 0.307 0.571 -0.224 RESID 29 (H): 4.705 0.293 ----- 1.134 -0.226 0.707 RESID 30 (C): 5.157 0.049 ----- 2.399 2.249 0.983 RESID 31 (A): -4.246 -0.226 ----- 2.644 -1.555 -0.706 RESID 32 (A): 0.383 -0.309 ----- 1.432 -1.794 0.810 RESID 33 (A): -2.142 -0.172 ----- -0.450 -0.641 -0.137 RESID 34 (F): -2.399 0.270 ----- -0.412 -1.830 0.256 RESID 35 (H): -4.880 0.003 ----- 1.583 0.409 -0.438 RESID 36 (W): 0.821 -0.168 ----- 0.248 -0.466 0.248 RESID 37 (R): -3.169 0.132 ----- -1.363 -0.564 0.444 RESID 38 (C): 1.625 -0.310 ----- 2.419 2.812 -0.755 RESID 39 (H): 1.130 -0.209 ----- 0.993 2.917 -0.025 RESID 40 (F): -0.916 0.119 ----- -2.337 -1.377 0.104 RESID 41 (P): ----- -0.002 ----- 0.547 -0.278 ----- RESID 42 (A): -1.256 0.189 ----- -1.107 -0.046 0.072 RESID 43 (G): 3.868 ----- ----- 0.408 ----- 0.331 RESID 44 (T): -5.150 -0.071 ----- -1.118 0.464 0.120 RESID 45 (S): -0.324 -0.245 ----- 0.630 -0.661 -0.071 RESID 46 (R): -2.697 0.434 ----- -0.709 -0.159 -0.071 RESID 47 (P): ----- -0.127 ----- 0.255 -0.074 ----- RESID 48 (G): -1.452 ----- ----- -0.056 ----- -0.209 RESID 49 (T): -0.792 -0.022 ----- -0.462 0.994 -0.076 RESID 50 (G): 1.769 ----- ----- 1.845 ----- 1.280 RESID 51 (L): -1.592 -0.178 ----- 1.157 0.860 -0.423 RESID 52 (R): 1.812 0.877 ----- -0.487 2.534 -0.026 RESID 53 (C): -2.961 -0.775 ----- -0.899 1.896 0.121 RESID 54 (R): 0.850 -0.056 ----- -0.116 -0.924 1.728 RESID 55 (S): 2.841 -0.096 ----- 0.078 0.109 0.010 RESID 56 (C): 2.742 -0.070 ----- 0.028 3.245 0.172 RESID 57 (S): 3.434 -0.308 ----- 1.624 -0.273 -0.412 RESID 58 (G): -0.272 ----- ----- 1.361 ----- 0.662 RESID 59 (D): -0.611 -0.161 ----- 0.145 0.694 -0.324 RESID 60 (V): -3.491 -0.244 ----- -0.431 -2.595 -0.114 RESID 61 (T): 0.750 -0.201 ----- 0.497 0.659 0.206 RESID 62 (P): ----- -0.148 ----- 0.020 -0.628 ----- RESID 63 (A): -0.500 -0.106 ----- 0.211 -2.008 0.127 RESID 64 (P): ----- -0.049 ----- 0.003 1.748 ----- RESID 65 (V): -0.893 -0.029 ----- 0.039 0.974 0.447 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 59 Average Difference: 0.255 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 72 Average Difference: 0.056 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 64 Average Difference: -0.272 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 55 Average Difference: -0.238 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 59 Average Difference: -0.117 +/- 0.525 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.651 2.037 RESID 2 (A): HA 4.298 4.298 4.132 0.166 RESID 2 (A): CA 52.710 52.710 52.603 0.107 RESID 2 (A): CB 19.235 19.235 18.430 0.805 RESID 2 (A): H 8.653 8.653 8.262 0.391 RESID 3 (M): N 119.289 119.289 120.547 -1.258 RESID 3 (M): HA 4.426 4.426 4.236 0.190 RESID 3 (M): CA 55.430 55.430 56.928 -1.498 RESID 3 (M): CB 32.532 32.532 32.349 0.183 RESID 3 (M): H 8.545 8.545 8.300 0.245 RESID 4 (E): N 122.149 122.149 119.013 3.136 RESID 4 (E): HA 4.244 4.244 4.097 0.147 RESID 4 (E): CA 57.031 57.031 57.958 -0.927 RESID 4 (E): CB 30.006 30.006 27.789 2.217 RESID 4 (E): H 8.440 8.440 8.955 -0.515 RESID 5 (G): N 110.051 110.051 106.609 3.442 RESID 5 (G): CA 45.408 45.408 45.417 -0.009 RESID 5 (G): H 8.500 8.500 7.942 0.558 RESID 6 (Q): N 119.509 119.509 118.098 1.411 RESID 6 (Q): HA 4.286 4.286 4.397 -0.111 RESID 6 (Q): CA 56.000 56.000 55.829 0.171 RESID 6 (Q): CB 29.208 29.208 28.941 0.267 RESID 6 (Q): H 8.242 8.242 7.631 0.611 RESID 7 (Q): N 121.049 121.049 119.497 1.552 RESID 7 (Q): HA 4.261 4.261 4.333 -0.072 RESID 7 (Q): CA 56.104 56.104 55.335 0.769 RESID 7 (Q): CB 29.204 29.204 26.328 2.876 RESID 7 (Q): H 8.534 8.534 7.501 1.033 RESID 8 (N): N 119.289 119.289 120.057 -0.768 RESID 8 (N): HA 4.645 4.645 4.502 0.143 RESID 8 (N): CA 53.107 53.107 55.248 -2.141 RESID 8 (N): CB 38.519 38.519 38.932 -0.413 RESID 8 (N): H 8.486 8.486 8.109 0.377 RESID 9 (L): N 122.204 122.204 122.155 0.049 RESID 9 (L): HA 4.291 4.291 4.366 -0.075 RESID 9 (L): CA 54.716 54.716 54.508 0.207 RESID 9 (L): CB 42.397 42.397 41.683 0.714 RESID 9 (L): H 8.145 8.145 7.934 0.211 RESID 10 (A): N 126.188 126.188 129.183 -2.995 RESID 10 (A): HA 4.532 4.532 4.578 -0.046 RESID 10 (A): CA 50.337 50.337 50.036 0.301 RESID 10 (A): CB 17.793 17.793 18.812 -1.019 RESID 10 (A): H 8.324 8.324 8.375 -0.051 RESID 11 (P): HA 4.364 4.364 4.420 -0.056 RESID 11 (P): CA 63.908 63.908 62.889 1.019 RESID 11 (P): CB 31.869 31.869 30.416 1.454 RESID 12 (G): N 108.951 108.951 110.502 -1.551 RESID 12 (G): CA 45.221 45.221 44.583 0.638 RESID 12 (G): H 8.501 8.501 7.973 0.528 RESID 13 (A): N 123.134 123.134 128.049 -4.915 RESID 13 (A): HA 4.234 4.234 4.362 -0.128 RESID 13 (A): CA 52.109 52.109 51.976 0.133 RESID 13 (A): CB 19.525 19.525 18.846 0.679 RESID 13 (A): H 7.957 7.957 8.532 -0.575 RESID 14 (R): N 116.759 116.759 121.961 -5.202 RESID 14 (R): HA 4.119 4.119 4.631 -0.512 RESID 14 (R): CA 53.810 53.810 54.280 -0.470 RESID 14 (R): CB 32.453 32.453 34.500 -2.047 RESID 14 (R): H 7.990 7.990 7.892 0.098 RESID 15 (C): N 123.688 123.688 123.447 0.241 RESID 15 (C): HA 4.017 4.017 4.695 -0.678 RESID 15 (C): CA 59.110 59.110 58.771 0.339 RESID 15 (C): CB 31.057 31.057 27.502 3.555 RESID 15 (C): H 7.646 7.646 8.589 -0.943 RESID 16 (G): N 117.749 117.749 116.549 1.200 RESID 16 (G): CA 46.785 46.785 47.212 -0.428 RESID 16 (G): H 8.916 8.916 9.401 -0.485 RESID 17 (V): N 122.602 122.602 120.352 2.250 RESID 17 (V): HA 4.014 4.014 4.025 -0.011 RESID 17 (V): CA 65.031 65.031 64.461 0.570 RESID 17 (V): CB 32.840 32.840 32.021 0.819 RESID 17 (V): H 8.856 8.856 7.947 0.909 RESID 18 (C): N 115.430 115.430 116.876 -1.446 RESID 18 (C): HA 4.926 4.926 4.717 0.209 RESID 18 (C): CA 58.179 58.179 59.557 -1.378 RESID 18 (C): CB 31.611 31.611 30.533 1.078 RESID 18 (C): H 7.758 7.758 8.079 -0.321 RESID 19 (G): N 113.040 113.040 108.972 4.068 RESID 19 (G): CA 46.357 46.357 45.425 0.931 RESID 19 (G): H 8.029 8.029 8.876 -0.847 RESID 20 (D): N 123.399 123.399 120.857 2.542 RESID 20 (D): HA 5.007 5.007 4.881 0.126 RESID 20 (D): CA 53.514 53.514 54.020 -0.506 RESID 20 (D): CB 44.542 44.542 43.618 0.924 RESID 20 (D): H 8.722 8.722 7.755 0.967 RESID 21 (G): N 111.371 111.371 108.350 3.021 RESID 21 (G): CA 45.107 45.107 45.102 0.005 RESID 21 (G): H 8.667 8.667 8.651 0.016 RESID 22 (T): N 118.220 118.220 118.528 -0.308 RESID 22 (T): HA 3.979 3.979 4.263 -0.284 RESID 22 (T): CA 64.367 64.367 63.475 0.892 RESID 22 (T): CB 67.783 67.783 68.936 -1.153 RESID 22 (T): H 8.784 8.784 7.687 1.097 RESID 23 (D): N 127.251 127.251 121.240 6.011 RESID 23 (D): HA 4.301 4.301 4.272 0.029 RESID 23 (D): CA 55.427 55.427 55.060 0.367 RESID 23 (D): CB 39.039 39.039 39.387 -0.348 RESID 23 (D): H 9.376 9.376 8.804 0.572 RESID 24 (V): N 111.371 111.371 118.421 -7.050 RESID 24 (V): HA 3.560 3.560 4.279 -0.719 RESID 24 (V): CA 61.716 61.716 61.369 0.347 RESID 24 (V): CB 32.292 32.292 32.873 -0.581 RESID 24 (V): H 7.402 7.402 7.518 -0.116 RESID 25 (L): N 123.908 123.908 128.652 -4.744 RESID 25 (L): HA 4.339 4.339 4.420 -0.081 RESID 25 (L): CA 52.522 52.522 54.315 -1.793 RESID 25 (L): CB 42.442 42.442 42.859 -0.417 RESID 25 (L): H 8.328 8.328 8.384 -0.056 RESID 26 (R): N 116.626 116.626 119.757 -3.131 RESID 26 (R): HA 5.101 5.101 5.392 -0.291 RESID 26 (R): CA 52.655 52.655 53.652 -0.997 RESID 26 (R): CB 31.668 31.668 31.936 -0.268 RESID 26 (R): H 7.877 7.877 8.011 -0.134 RESID 27 (C): N 126.328 126.328 124.271 2.057 RESID 27 (C): HA 4.315 4.315 4.670 -0.355 RESID 27 (C): CA 60.398 60.398 59.445 0.953 RESID 27 (C): CB 30.667 30.667 28.686 1.980 RESID 27 (C): H 9.182 9.182 8.546 0.636 RESID 28 (T): N 122.470 122.470 122.255 0.215 RESID 28 (T): HA 4.166 4.166 4.406 -0.240 RESID 28 (T): CA 64.686 64.686 63.794 0.892 RESID 28 (T): CB 69.846 69.846 68.941 0.905 RESID 28 (T): H 8.956 8.956 8.955 0.001 RESID 29 (H): N 123.908 123.908 119.632 4.276 RESID 29 (H): HA 4.909 4.909 4.632 0.277 RESID 29 (H): CA 58.104 58.104 57.369 0.735 RESID 29 (H): CB 30.545 30.545 31.121 -0.576 RESID 29 (H): H 9.464 9.464 8.382 1.082 RESID 30 (C): N 119.946 119.946 115.101 4.845 RESID 30 (C): HA 4.811 4.811 4.777 0.034 RESID 30 (C): CA 59.090 59.090 56.683 2.407 RESID 30 (C): CB 32.898 32.898 30.520 2.378 RESID 30 (C): H 8.710 8.710 7.802 0.908 RESID 31 (A): N 120.477 120.477 124.761 -4.284 RESID 31 (A): HA 4.284 4.284 4.499 -0.215 RESID 31 (A): CA 54.490 54.490 51.842 2.648 RESID 31 (A): CB 17.418 17.418 18.926 -1.508 RESID 31 (A): H 7.626 7.626 8.344 -0.718 RESID 32 (A): N 125.524 125.524 125.255 0.269 RESID 32 (A): HA 4.246 4.246 4.524 -0.278 RESID 32 (A): CA 53.840 53.840 52.503 1.337 RESID 32 (A): CB 20.334 20.334 22.107 -1.773 RESID 32 (A): H 9.152 9.152 8.341 0.811 RESID 33 (A): N 123.257 123.257 126.005 -2.748 RESID 33 (A): HA 5.410 5.410 5.706 -0.296 RESID 33 (A): CA 49.806 49.806 50.093 -0.287 RESID 33 (A): CB 19.628 19.628 20.484 -0.856 RESID 33 (A): H 8.490 8.490 8.688 -0.198 RESID 34 (F): N 118.220 118.220 121.260 -3.040 RESID 34 (F): HA 5.074 5.074 4.804 0.270 RESID 34 (F): CA 55.762 55.762 56.125 -0.363 RESID 34 (F): CB 39.222 39.222 41.150 -1.927 RESID 34 (F): H 8.948 8.948 8.753 0.195 RESID 35 (H): N 116.759 116.759 122.588 -5.829 RESID 35 (H): HA 4.886 4.886 4.767 0.119 RESID 35 (H): CA 56.138 56.138 55.089 1.049 RESID 35 (H): CB 32.023 32.023 31.255 0.768 RESID 35 (H): H 7.932 7.932 8.080 -0.148 RESID 36 (W): N 127.649 127.649 126.939 0.710 RESID 36 (W): HA 4.438 4.438 4.535 -0.097 RESID 36 (W): CA 62.373 62.373 62.636 -0.263 RESID 36 (W): CB 29.324 29.324 29.886 -0.562 RESID 36 (W): H 9.421 9.421 9.006 0.415 RESID 37 (R): N 113.040 113.040 114.943 -1.903 RESID 37 (R): HA 4.404 4.404 4.425 -0.021 RESID 37 (R): CA 57.473 57.473 58.576 -1.103 RESID 37 (R): CB 29.167 29.167 29.685 -0.518 RESID 37 (R): H 9.075 9.075 8.587 0.488 RESID 38 (C): N 116.493 116.493 115.901 0.592 RESID 38 (C): HA 4.218 4.218 4.577 -0.359 RESID 38 (C): CA 62.459 62.459 60.212 2.247 RESID 38 (C): CB 29.676 29.676 27.049 2.627 RESID 38 (C): H 7.169 7.169 7.850 -0.681 RESID 39 (H): N 118.220 118.220 117.132 1.088 RESID 39 (H): HA 4.223 4.223 4.413 -0.190 RESID 39 (H): CA 58.476 58.476 57.050 1.426 RESID 39 (H): CB 35.340 35.340 32.297 3.043 RESID 39 (H): H 7.562 7.562 7.647 -0.085 RESID 40 (F): N 117.157 117.157 118.317 -1.160 RESID 40 (F): HA 4.783 4.783 4.692 0.091 RESID 40 (F): CA 52.659 52.659 55.606 -2.947 RESID 40 (F): CB 38.807 38.807 38.878 -0.071 RESID 40 (F): H 8.282 8.282 8.435 -0.153 RESID 41 (P): HA 4.487 4.487 4.559 -0.072 RESID 41 (P): CA 63.219 63.219 62.526 0.693 RESID 41 (P): CB 32.215 32.215 32.383 -0.168 RESID 42 (A): N 123.001 123.001 121.815 1.186 RESID 42 (A): HA 4.358 4.358 4.101 0.257 RESID 42 (A): CA 53.013 53.013 54.247 -1.234 RESID 42 (A): CB 18.641 18.641 18.433 0.208 RESID 42 (A): H 8.635 8.635 8.541 0.094 RESID 43 (G): N 108.291 108.291 103.997 4.294 RESID 43 (G): CA 45.466 45.466 45.453 0.013 RESID 43 (G): H 8.529 8.529 8.227 0.302 RESID 44 (T): N 113.961 113.961 118.235 -4.274 RESID 44 (T): HA 4.424 4.424 4.670 -0.246 RESID 44 (T): CA 62.074 62.074 61.900 0.174 RESID 44 (T): CB 70.259 70.259 70.201 0.058 RESID 44 (T): H 7.971 7.971 7.824 0.147 RESID 45 (S): N 120.467 120.467 119.850 0.617 RESID 45 (S): HA 4.280 4.280 4.716 -0.436 RESID 45 (S): CA 58.274 58.274 57.549 0.725 RESID 45 (S): CB 63.906 63.906 63.975 -0.069 RESID 45 (S): H 8.644 8.644 8.699 -0.055 RESID 46 (R): N 124.196 124.196 125.586 -1.390 RESID 46 (R): HA 3.920 3.920 3.479 0.441 RESID 46 (R): CA 53.152 53.152 53.431 -0.279 RESID 46 (R): CB 29.902 29.902 28.835 1.067 RESID 46 (R): H 8.197 8.197 8.448 -0.251 RESID 47 (P): HA 4.298 4.298 4.377 -0.079 RESID 47 (P): CA 62.818 62.818 62.350 0.468 RESID 47 (P): CB 32.186 32.186 33.005 -0.819 RESID 48 (G): N 108.071 108.071 107.358 0.713 RESID 48 (G): CA 45.679 45.679 45.704 -0.025 RESID 48 (G): H 8.492 8.492 8.377 0.115 RESID 49 (T): N 111.151 111.151 113.241 -2.090 RESID 49 (T): HA 4.377 4.377 4.367 0.010 RESID 49 (T): CA 60.690 60.690 61.338 -0.648 RESID 49 (T): CB 70.332 70.332 70.503 -0.171 RESID 49 (T): H 7.669 7.669 7.423 0.246 RESID 50 (G): N 110.491 110.491 112.409 -1.918 RESID 50 (G): CA 46.181 46.181 45.254 0.927 RESID 50 (G): H 8.459 8.459 8.606 -0.147 RESID 51 (L): N 121.407 121.407 120.714 0.693 RESID 51 (L): HA 4.282 4.282 4.403 -0.121 RESID 51 (L): CA 56.368 56.368 54.814 1.554 RESID 51 (L): CB 42.819 42.819 41.924 0.895 RESID 51 (L): H 8.248 8.248 7.741 0.507 RESID 52 (R): N 124.997 124.997 125.289 -0.292 RESID 52 (R): HA 5.847 5.847 4.898 0.949 RESID 52 (R): CA 54.131 54.131 54.784 -0.653 RESID 52 (R): CB 34.985 34.985 33.188 1.798 RESID 52 (R): H 8.639 8.639 8.535 0.104 RESID 53 (C): N 120.743 120.743 122.458 -1.715 RESID 53 (C): HA 3.493 3.493 4.268 -0.775 RESID 53 (C): CA 57.204 57.204 57.622 -0.418 RESID 53 (C): CB 30.779 30.779 29.056 1.722 RESID 53 (C): H 8.933 8.933 8.611 0.322 RESID 54 (R): N 121.407 121.407 120.200 1.207 RESID 54 (R): HA 3.810 3.810 3.936 -0.126 RESID 54 (R): CA 59.387 59.387 59.111 0.276 RESID 54 (R): CB 28.883 28.883 30.001 -1.118 RESID 54 (R): H 10.380 10.380 8.578 1.802 RESID 55 (S): N 117.300 117.300 113.563 3.737 RESID 55 (S): HA 4.258 4.258 4.358 -0.100 RESID 55 (S): CA 61.216 61.216 60.870 0.346 RESID 55 (S): CB 62.830 62.830 63.627 -0.797 RESID 55 (S): H 8.228 8.228 8.084 0.144 RESID 56 (C): N 122.602 122.602 119.970 2.632 RESID 56 (C): HA 4.186 4.186 4.412 -0.226 RESID 56 (C): CA 61.242 61.242 60.839 0.403 RESID 56 (C): CB 29.916 29.916 26.300 3.616 RESID 56 (C): H 7.999 7.999 7.749 0.250 RESID 57 (S): N 115.430 115.430 113.238 2.192 RESID 57 (S): HA 4.266 4.266 4.590 -0.324 RESID 57 (S): CA 59.992 59.992 58.242 1.750 RESID 57 (S): CB 63.492 63.492 62.641 0.851 RESID 57 (S): H 7.938 7.938 7.946 -0.008 RESID 58 (G): N 109.391 109.391 110.509 -1.118 RESID 58 (G): CA 45.426 45.426 45.540 -0.114 RESID 58 (G): H 8.013 8.013 7.539 0.474 RESID 59 (D): N 120.345 120.345 120.283 0.062 RESID 59 (D): HA 4.591 4.591 4.629 -0.038 RESID 59 (D): CA 54.292 54.292 53.227 1.065 RESID 59 (D): CB 41.083 41.083 42.192 -1.109 RESID 59 (D): H 8.130 8.130 7.960 0.170 RESID 60 (V): N 119.548 119.548 120.999 -1.451 RESID 60 (V): HA 4.158 4.158 4.266 -0.108 RESID 60 (V): CA 61.915 61.915 61.763 0.152 RESID 60 (V): CB 32.515 32.515 32.541 -0.026 RESID 60 (V): H 8.072 8.072 8.268 -0.196 RESID 61 (T): N 121.407 121.407 121.549 -0.142 RESID 61 (T): HA 4.509 4.509 4.501 0.008 RESID 61 (T): CA 59.848 59.848 60.440 -0.592 RESID 61 (T): CB 69.602 69.602 68.821 0.781 RESID 61 (T): H 8.335 8.335 8.425 -0.090 RESID 62 (P): HA 4.362 4.362 4.502 -0.140 RESID 62 (P): CA 62.903 62.903 62.780 0.123 RESID 62 (P): CB 31.949 31.949 32.611 -0.662 RESID 63 (A): N 125.923 125.923 126.074 -0.151 RESID 63 (A): HA 4.538 4.538 4.653 -0.115 RESID 63 (A): CA 50.268 50.268 49.986 0.282 RESID 63 (A): CB 17.700 17.700 19.674 -1.974 RESID 63 (A): H 8.368 8.368 8.262 0.106 RESID 64 (P): HA 4.410 4.410 4.456 -0.046 RESID 64 (P): CA 62.897 62.897 63.008 -0.112 RESID 64 (P): CB 31.924 31.924 30.581 1.343 RESID 65 (V): N 120.526 120.526 122.552 -2.026 RESID 65 (V): HA 4.073 4.073 4.121 -0.048 RESID 65 (V): CA 62.326 62.326 61.929 0.397 RESID 65 (V): CB 32.080 32.080 31.188 0.892 RESID 65 (V): H 8.270 8.270 7.645 0.625 N HA C CA CB H RESID 3 (M): -1.258 0.190 ----- -1.498 0.183 0.245 RESID 4 (E): 3.136 0.147 ----- -0.927 2.217 -0.515 RESID 5 (G): 3.442 ----- ----- -0.009 ----- 0.558 RESID 6 (Q): 1.411 -0.111 ----- 0.171 0.267 0.611 RESID 7 (Q): 1.552 -0.072 ----- 0.769 2.876 1.033 RESID 8 (N): -0.768 0.143 ----- -2.141 -0.413 0.377 RESID 9 (L): 0.049 -0.075 ----- 0.207 0.714 0.211 RESID 10 (A): -2.995 -0.046 ----- 0.301 -1.019 -0.051 RESID 11 (P): ----- -0.056 ----- 1.019 1.454 ----- RESID 12 (G): -1.551 ----- ----- 0.638 ----- 0.528 RESID 13 (A): -4.915 -0.128 ----- 0.133 0.679 -0.575 RESID 14 (R): -5.202 -0.512 ----- -0.470 -2.047 0.098 RESID 15 (C): 0.241 -0.678 ----- 0.339 3.555 -0.943 RESID 16 (G): 1.200 ----- ----- -0.428 ----- -0.485 RESID 17 (V): 2.250 -0.011 ----- 0.570 0.819 0.909 RESID 18 (C): -1.446 0.209 ----- -1.378 1.078 -0.321 RESID 19 (G): 4.068 ----- ----- 0.931 ----- -0.847 RESID 20 (D): 2.542 0.126 ----- -0.506 0.924 0.967 RESID 21 (G): 3.021 ----- ----- 0.005 ----- 0.016 RESID 22 (T): -0.308 -0.284 ----- 0.892 -1.153 1.097 RESID 23 (D): 6.011 0.029 ----- 0.367 -0.348 0.572 RESID 24 (V): -7.050 -0.719 ----- 0.347 -0.581 -0.116 RESID 25 (L): -4.744 -0.081 ----- -1.793 -0.417 -0.056 RESID 26 (R): -3.131 -0.291 ----- -0.997 -0.268 -0.134 RESID 27 (C): 2.057 -0.355 ----- 0.953 1.980 0.636 RESID 28 (T): 0.215 -0.240 ----- 0.892 0.905 0.001 RESID 29 (H): 4.276 0.277 ----- 0.735 -0.576 1.082 RESID 30 (C): 4.845 0.034 ----- 2.407 2.378 0.908 RESID 31 (A): -4.284 -0.215 ----- 2.648 -1.508 -0.718 RESID 32 (A): 0.269 -0.278 ----- 1.337 -1.773 0.811 RESID 33 (A): -2.748 -0.296 ----- -0.287 -0.856 -0.198 RESID 34 (F): -3.040 0.270 ----- -0.363 -1.927 0.195 RESID 35 (H): -5.829 0.119 ----- 1.049 0.768 -0.148 RESID 36 (W): 0.710 -0.097 ----- -0.263 -0.562 0.415 RESID 37 (R): -1.903 -0.021 ----- -1.103 -0.518 0.488 RESID 38 (C): 0.592 -0.359 ----- 2.247 2.627 -0.681 RESID 39 (H): 1.088 -0.190 ----- 1.426 3.043 -0.085 RESID 40 (F): -1.160 0.091 ----- -2.947 -0.071 -0.153 RESID 41 (P): ----- -0.072 ----- 0.693 -0.168 ----- RESID 42 (A): 1.186 0.257 ----- -1.234 0.208 0.094 RESID 43 (G): 4.294 ----- ----- 0.013 ----- 0.302 RESID 44 (T): -4.274 -0.246 ----- 0.174 0.058 0.147 RESID 45 (S): 0.617 -0.436 ----- 0.725 -0.069 -0.055 RESID 46 (R): -1.390 0.441 ----- -0.279 1.067 -0.251 RESID 47 (P): ----- -0.079 ----- 0.468 -0.819 ----- RESID 48 (G): 0.713 ----- ----- -0.025 ----- 0.115 RESID 49 (T): -2.090 0.010 ----- -0.648 -0.171 0.246 RESID 50 (G): -1.918 ----- ----- 0.927 ----- -0.147 RESID 51 (L): 0.693 -0.121 ----- 1.554 0.895 0.507 RESID 52 (R): -0.292 0.949 ----- -0.653 1.798 0.104 RESID 53 (C): -1.715 -0.775 ----- -0.418 1.722 0.322 RESID 54 (R): 1.207 -0.126 ----- 0.276 -1.118 1.802 RESID 55 (S): 3.737 -0.100 ----- 0.346 -0.797 0.144 RESID 56 (C): 2.632 -0.226 ----- 0.403 3.616 0.250 RESID 57 (S): 2.192 -0.324 ----- 1.750 0.851 -0.008 RESID 58 (G): -1.118 ----- ----- -0.114 ----- 0.474 RESID 59 (D): 0.062 -0.038 ----- 1.065 -1.109 0.170 RESID 60 (V): -1.451 -0.108 ----- 0.152 -0.026 -0.196 RESID 61 (T): -0.142 0.008 ----- -0.592 0.781 -0.090 RESID 62 (P): ----- -0.140 ----- 0.123 -0.662 ----- RESID 63 (A): -0.151 -0.115 ----- 0.282 -1.974 0.106 RESID 64 (P): ----- -0.046 ----- -0.112 1.343 ----- RESID 65 (V): -2.026 -0.048 ----- 0.397 0.892 0.625 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 59 Average Difference: 0.111 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 72 Average Difference: 0.042 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 64 Average Difference: -0.167 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 55 Average Difference: -0.356 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 59 Average Difference: -0.183 +/- 0.519 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.591 1.097 RESID 2 (A): HA 4.298 4.298 4.495 -0.197 RESID 2 (A): CA 52.710 52.710 52.384 0.326 RESID 2 (A): CB 19.235 19.235 19.822 -0.587 RESID 2 (A): H 8.653 8.653 8.487 0.166 RESID 3 (M): N 119.289 119.289 117.361 1.928 RESID 3 (M): HA 4.426 4.426 4.585 -0.159 RESID 3 (M): CA 55.430 55.430 55.833 -0.403 RESID 3 (M): CB 32.532 32.532 33.271 -0.739 RESID 3 (M): H 8.545 8.545 7.766 0.779 RESID 4 (E): N 122.149 122.149 123.109 -0.960 RESID 4 (E): HA 4.244 4.244 4.418 -0.174 RESID 4 (E): CA 57.031 57.031 55.870 1.161 RESID 4 (E): CB 30.006 30.006 28.583 1.423 RESID 4 (E): H 8.440 8.440 8.590 -0.150 RESID 5 (G): N 110.051 110.051 109.432 0.619 RESID 5 (G): CA 45.408 45.408 45.403 0.005 RESID 5 (G): H 8.500 8.500 7.759 0.741 RESID 6 (Q): N 119.509 119.509 118.550 0.959 RESID 6 (Q): HA 4.286 4.286 4.478 -0.192 RESID 6 (Q): CA 56.000 56.000 55.499 0.501 RESID 6 (Q): CB 29.208 29.208 29.344 -0.136 RESID 6 (Q): H 8.242 8.242 8.593 -0.351 RESID 7 (Q): N 121.049 121.049 118.384 2.665 RESID 7 (Q): HA 4.261 4.261 4.058 0.203 RESID 7 (Q): CA 56.104 56.104 56.386 -0.283 RESID 7 (Q): CB 29.204 29.204 28.028 1.176 RESID 7 (Q): H 8.534 8.534 8.451 0.083 RESID 8 (N): N 119.289 119.289 117.064 2.225 RESID 8 (N): HA 4.645 4.645 4.733 -0.088 RESID 8 (N): CA 53.107 53.107 53.393 -0.286 RESID 8 (N): CB 38.519 38.519 39.449 -0.930 RESID 8 (N): H 8.486 8.486 8.204 0.282 RESID 9 (L): N 122.204 122.204 122.982 -0.778 RESID 9 (L): HA 4.291 4.291 4.549 -0.258 RESID 9 (L): CA 54.716 54.716 54.077 0.639 RESID 9 (L): CB 42.397 42.397 42.979 -0.582 RESID 9 (L): H 8.145 8.145 7.869 0.276 RESID 10 (A): N 126.188 126.188 129.781 -3.593 RESID 10 (A): HA 4.532 4.532 4.578 -0.046 RESID 10 (A): CA 50.337 50.337 50.385 -0.048 RESID 10 (A): CB 17.793 17.793 18.420 -0.627 RESID 10 (A): H 8.324 8.324 8.435 -0.111 RESID 11 (P): HA 4.364 4.364 4.310 0.054 RESID 11 (P): CA 63.908 63.908 64.016 -0.108 RESID 11 (P): CB 31.869 31.869 32.207 -0.338 RESID 12 (G): N 108.951 108.951 105.803 3.148 RESID 12 (G): CA 45.221 45.221 45.378 -0.157 RESID 12 (G): H 8.501 8.501 8.418 0.083 RESID 13 (A): N 123.134 123.134 126.753 -3.619 RESID 13 (A): HA 4.234 4.234 4.489 -0.255 RESID 13 (A): CA 52.109 52.109 51.831 0.278 RESID 13 (A): CB 19.525 19.525 17.771 1.754 RESID 13 (A): H 7.957 7.957 7.759 0.198 RESID 14 (R): N 116.759 116.759 121.403 -4.644 RESID 14 (R): HA 4.119 4.119 4.405 -0.286 RESID 14 (R): CA 53.810 53.810 56.055 -2.245 RESID 14 (R): CB 32.453 32.453 33.687 -1.234 RESID 14 (R): H 7.990 7.990 7.807 0.183 RESID 15 (C): N 123.688 123.688 126.047 -2.359 RESID 15 (C): HA 4.017 4.017 4.790 -0.773 RESID 15 (C): CA 59.110 59.110 59.014 0.096 RESID 15 (C): CB 31.057 31.057 26.610 4.447 RESID 15 (C): H 7.646 7.646 9.052 -1.406 RESID 16 (G): N 117.749 117.749 116.156 1.593 RESID 16 (G): CA 46.785 46.785 46.304 0.481 RESID 16 (G): H 8.916 8.916 8.900 0.016 RESID 17 (V): N 122.602 122.602 121.736 0.866 RESID 17 (V): HA 4.014 4.014 3.751 0.263 RESID 17 (V): CA 65.031 65.031 64.895 0.136 RESID 17 (V): CB 32.840 32.840 32.028 0.812 RESID 17 (V): H 8.856 8.856 7.970 0.886 RESID 18 (C): N 115.430 115.430 114.312 1.118 RESID 18 (C): HA 4.926 4.926 4.842 0.084 RESID 18 (C): CA 58.179 58.179 58.471 -0.292 RESID 18 (C): CB 31.611 31.611 30.194 1.417 RESID 18 (C): H 7.758 7.758 8.196 -0.438 RESID 19 (G): N 113.040 113.040 111.323 1.717 RESID 19 (G): CA 46.357 46.357 45.044 1.313 RESID 19 (G): H 8.029 8.029 8.560 -0.531 RESID 20 (D): N 123.399 123.399 120.042 3.357 RESID 20 (D): HA 5.007 5.007 4.971 0.035 RESID 20 (D): CA 53.514 53.514 52.586 0.928 RESID 20 (D): CB 44.542 44.542 43.397 1.145 RESID 20 (D): H 8.722 8.722 7.621 1.101 RESID 21 (G): N 111.371 111.371 109.561 1.810 RESID 21 (G): CA 45.107 45.107 44.907 0.200 RESID 21 (G): H 8.667 8.667 8.521 0.146 RESID 22 (T): N 118.220 118.220 116.639 1.581 RESID 22 (T): HA 3.979 3.979 4.285 -0.306 RESID 22 (T): CA 64.367 64.367 63.717 0.650 RESID 22 (T): CB 67.783 67.783 69.048 -1.265 RESID 22 (T): H 8.784 8.784 8.110 0.674 RESID 23 (D): N 127.251 127.251 122.816 4.435 RESID 23 (D): HA 4.301 4.301 4.349 -0.048 RESID 23 (D): CA 55.427 55.427 55.572 -0.145 RESID 23 (D): CB 39.039 39.039 40.133 -1.094 RESID 23 (D): H 9.376 9.376 8.773 0.603 RESID 24 (V): N 111.371 111.371 117.808 -6.437 RESID 24 (V): HA 3.560 3.560 3.712 -0.152 RESID 24 (V): CA 61.716 61.716 60.198 1.518 RESID 24 (V): CB 32.292 32.292 33.167 -0.875 RESID 24 (V): H 7.402 7.402 7.858 -0.456 RESID 25 (L): N 123.908 123.908 125.923 -2.015 RESID 25 (L): HA 4.339 4.339 4.333 0.006 RESID 25 (L): CA 52.522 52.522 54.191 -1.669 RESID 25 (L): CB 42.442 42.442 42.433 0.009 RESID 25 (L): H 8.328 8.328 7.703 0.625 RESID 26 (R): N 116.626 116.626 121.521 -4.895 RESID 26 (R): HA 5.101 5.101 5.053 0.048 RESID 26 (R): CA 52.655 52.655 54.781 -2.126 RESID 26 (R): CB 31.668 31.668 31.365 0.303 RESID 26 (R): H 7.877 7.877 8.035 -0.158 RESID 27 (C): N 126.328 126.328 125.768 0.560 RESID 27 (C): HA 4.315 4.315 4.958 -0.643 RESID 27 (C): CA 60.398 60.398 59.374 1.024 RESID 27 (C): CB 30.667 30.667 28.754 1.913 RESID 27 (C): H 9.182 9.182 8.836 0.346 RESID 28 (T): N 122.470 122.470 121.779 0.691 RESID 28 (T): HA 4.166 4.166 4.423 -0.257 RESID 28 (T): CA 64.686 64.686 64.111 0.575 RESID 28 (T): CB 69.846 69.846 69.142 0.704 RESID 28 (T): H 8.956 8.956 9.158 -0.202 RESID 29 (H): N 123.908 123.908 119.478 4.430 RESID 29 (H): HA 4.909 4.909 4.721 0.188 RESID 29 (H): CA 58.104 58.104 56.602 1.502 RESID 29 (H): CB 30.545 30.545 30.679 -0.134 RESID 29 (H): H 9.464 9.464 8.839 0.625 RESID 30 (C): N 119.946 119.946 115.333 4.613 RESID 30 (C): HA 4.811 4.811 4.897 -0.086 RESID 30 (C): CA 59.090 59.090 56.195 2.895 RESID 30 (C): CB 32.898 32.898 30.751 2.147 RESID 30 (C): H 8.710 8.710 7.530 1.180 RESID 31 (A): N 120.477 120.477 124.839 -4.362 RESID 31 (A): HA 4.284 4.284 4.526 -0.242 RESID 31 (A): CA 54.490 54.490 51.543 2.947 RESID 31 (A): CB 17.418 17.418 19.543 -2.125 RESID 31 (A): H 7.626 7.626 8.313 -0.687 RESID 32 (A): N 125.524 125.524 124.846 0.678 RESID 32 (A): HA 4.246 4.246 4.554 -0.308 RESID 32 (A): CA 53.840 53.840 52.218 1.622 RESID 32 (A): CB 20.334 20.334 21.979 -1.645 RESID 32 (A): H 9.152 9.152 8.234 0.918 RESID 33 (A): N 123.257 123.257 125.369 -2.112 RESID 33 (A): HA 5.410 5.410 5.613 -0.203 RESID 33 (A): CA 49.806 49.806 50.232 -0.426 RESID 33 (A): CB 19.628 19.628 20.680 -1.052 RESID 33 (A): H 8.490 8.490 8.673 -0.183 RESID 34 (F): N 118.220 118.220 119.649 -1.429 RESID 34 (F): HA 5.074 5.074 4.818 0.256 RESID 34 (F): CA 55.762 55.762 55.962 -0.200 RESID 34 (F): CB 39.222 39.222 40.758 -1.536 RESID 34 (F): H 8.948 8.948 8.760 0.188 RESID 35 (H): N 116.759 116.759 122.367 -5.608 RESID 35 (H): HA 4.886 4.886 4.762 0.124 RESID 35 (H): CA 56.138 56.138 55.570 0.568 RESID 35 (H): CB 32.023 32.023 31.579 0.444 RESID 35 (H): H 7.932 7.932 8.241 -0.309 RESID 36 (W): N 127.649 127.649 126.120 1.529 RESID 36 (W): HA 4.438 4.438 4.610 -0.172 RESID 36 (W): CA 62.373 62.373 62.267 0.106 RESID 36 (W): CB 29.324 29.324 29.886 -0.562 RESID 36 (W): H 9.421 9.421 9.081 0.340 RESID 37 (R): N 113.040 113.040 117.711 -4.671 RESID 37 (R): HA 4.404 4.404 4.418 -0.014 RESID 37 (R): CA 57.473 57.473 58.996 -1.523 RESID 37 (R): CB 29.167 29.167 30.009 -0.842 RESID 37 (R): H 9.075 9.075 8.460 0.615 RESID 38 (C): N 116.493 116.493 114.288 2.205 RESID 38 (C): HA 4.218 4.218 4.542 -0.324 RESID 38 (C): CA 62.459 62.459 60.041 2.418 RESID 38 (C): CB 29.676 29.676 26.457 3.219 RESID 38 (C): H 7.169 7.169 8.347 -1.178 RESID 39 (H): N 118.220 118.220 116.159 2.061 RESID 39 (H): HA 4.223 4.223 4.344 -0.121 RESID 39 (H): CA 58.476 58.476 56.895 1.581 RESID 39 (H): CB 35.340 35.340 31.314 4.026 RESID 39 (H): H 7.562 7.562 7.537 0.025 RESID 40 (F): N 117.157 117.157 118.085 -0.928 RESID 40 (F): HA 4.783 4.783 4.791 -0.008 RESID 40 (F): CA 52.659 52.659 54.926 -2.267 RESID 40 (F): CB 38.807 38.807 39.663 -0.856 RESID 40 (F): H 8.282 8.282 8.308 -0.026 RESID 41 (P): HA 4.487 4.487 4.599 -0.112 RESID 41 (P): CA 63.219 63.219 62.679 0.540 RESID 41 (P): CB 32.215 32.215 32.559 -0.344 RESID 42 (A): N 123.001 123.001 122.915 0.086 RESID 42 (A): HA 4.358 4.358 4.312 0.046 RESID 42 (A): CA 53.013 53.013 53.965 -0.952 RESID 42 (A): CB 18.641 18.641 18.855 -0.214 RESID 42 (A): H 8.635 8.635 8.501 0.134 RESID 43 (G): N 108.291 108.291 105.801 2.490 RESID 43 (G): CA 45.466 45.466 45.399 0.067 RESID 43 (G): H 8.529 8.529 8.178 0.351 RESID 44 (T): N 113.961 113.961 117.976 -4.015 RESID 44 (T): HA 4.424 4.424 4.646 -0.222 RESID 44 (T): CA 62.074 62.074 62.144 -0.070 RESID 44 (T): CB 70.259 70.259 70.383 -0.124 RESID 44 (T): H 7.971 7.971 7.854 0.117 RESID 45 (S): N 120.467 120.467 119.051 1.416 RESID 45 (S): HA 4.280 4.280 4.576 -0.296 RESID 45 (S): CA 58.274 58.274 57.420 0.854 RESID 45 (S): CB 63.906 63.906 63.931 -0.026 RESID 45 (S): H 8.644 8.644 8.652 -0.008 RESID 46 (R): N 124.196 124.196 126.302 -2.106 RESID 46 (R): HA 3.920 3.920 3.046 0.874 RESID 46 (R): CA 53.152 53.152 53.274 -0.122 RESID 46 (R): CB 29.902 29.902 29.871 0.031 RESID 46 (R): H 8.197 8.197 8.336 -0.139 RESID 47 (P): HA 4.298 4.298 4.464 -0.166 RESID 47 (P): CA 62.818 62.818 62.402 0.416 RESID 47 (P): CB 32.186 32.186 33.077 -0.891 RESID 48 (G): N 108.071 108.071 106.737 1.334 RESID 48 (G): CA 45.679 45.679 45.534 0.145 RESID 48 (G): H 8.492 8.492 8.375 0.117 RESID 49 (T): N 111.151 111.151 112.551 -1.400 RESID 49 (T): HA 4.377 4.377 4.497 -0.120 RESID 49 (T): CA 60.690 60.690 60.829 -0.139 RESID 49 (T): CB 70.332 70.332 70.077 0.255 RESID 49 (T): H 7.669 7.669 7.357 0.312 RESID 50 (G): N 110.491 110.491 113.530 -3.039 RESID 50 (G): CA 46.181 46.181 45.101 1.080 RESID 50 (G): H 8.459 8.459 8.554 -0.095 RESID 51 (L): N 121.407 121.407 121.539 -0.132 RESID 51 (L): HA 4.282 4.282 4.692 -0.410 RESID 51 (L): CA 56.368 56.368 54.859 1.509 RESID 51 (L): CB 42.819 42.819 42.010 0.809 RESID 51 (L): H 8.248 8.248 8.064 0.184 RESID 52 (R): N 124.997 124.997 122.623 2.374 RESID 52 (R): HA 5.847 5.847 5.079 0.768 RESID 52 (R): CA 54.131 54.131 54.165 -0.034 RESID 52 (R): CB 34.985 34.985 32.531 2.454 RESID 52 (R): H 8.639 8.639 8.547 0.092 RESID 53 (C): N 120.743 120.743 121.899 -1.156 RESID 53 (C): HA 3.493 3.493 3.359 0.134 RESID 53 (C): CA 57.204 57.204 56.816 0.388 RESID 53 (C): CB 30.779 30.779 29.563 1.216 RESID 53 (C): H 8.933 8.933 8.420 0.513 RESID 54 (R): N 121.407 121.407 119.736 1.671 RESID 54 (R): HA 3.810 3.810 3.868 -0.058 RESID 54 (R): CA 59.387 59.387 59.346 0.041 RESID 54 (R): CB 28.883 28.883 29.625 -0.742 RESID 54 (R): H 10.380 10.380 8.639 1.741 RESID 55 (S): N 117.300 117.300 115.836 1.464 RESID 55 (S): HA 4.258 4.258 4.279 -0.021 RESID 55 (S): CA 61.216 61.216 61.218 -0.002 RESID 55 (S): CB 62.830 62.830 63.025 -0.195 RESID 55 (S): H 8.228 8.228 8.205 0.023 RESID 56 (C): N 122.602 122.602 120.570 2.032 RESID 56 (C): HA 4.186 4.186 4.315 -0.129 RESID 56 (C): CA 61.242 61.242 61.266 -0.024 RESID 56 (C): CB 29.916 29.916 25.919 3.997 RESID 56 (C): H 7.999 7.999 7.804 0.195 RESID 57 (S): N 115.430 115.430 114.556 0.874 RESID 57 (S): HA 4.266 4.266 4.392 -0.126 RESID 57 (S): CA 59.992 59.992 59.546 0.446 RESID 57 (S): CB 63.492 63.492 63.445 0.047 RESID 57 (S): H 7.938 7.938 8.064 -0.126 RESID 58 (G): N 109.391 109.391 109.745 -0.354 RESID 58 (G): CA 45.426 45.426 44.457 0.969 RESID 58 (G): H 8.013 8.013 7.262 0.751 RESID 59 (D): N 120.345 120.345 121.411 -1.066 RESID 59 (D): HA 4.591 4.591 4.576 0.015 RESID 59 (D): CA 54.292 54.292 53.597 0.695 RESID 59 (D): CB 41.083 41.083 41.864 -0.781 RESID 59 (D): H 8.130 8.130 8.280 -0.150 RESID 60 (V): N 119.548 119.548 119.930 -0.382 RESID 60 (V): HA 4.158 4.158 4.312 -0.154 RESID 60 (V): CA 61.915 61.915 61.453 0.462 RESID 60 (V): CB 32.515 32.515 33.721 -1.206 RESID 60 (V): H 8.072 8.072 8.250 -0.178 RESID 61 (T): N 121.407 121.407 120.414 0.993 RESID 61 (T): HA 4.509 4.509 4.611 -0.102 RESID 61 (T): CA 59.848 59.848 60.295 -0.447 RESID 61 (T): CB 69.602 69.602 68.422 1.180 RESID 61 (T): H 8.335 8.335 8.336 -0.001 RESID 62 (P): HA 4.362 4.362 4.391 -0.029 RESID 62 (P): CA 62.903 62.903 63.324 -0.421 RESID 62 (P): CB 31.949 31.949 32.355 -0.406 RESID 63 (A): N 125.923 125.923 128.451 -2.528 RESID 63 (A): HA 4.538 4.538 4.643 -0.105 RESID 63 (A): CA 50.268 50.268 50.137 0.131 RESID 63 (A): CB 17.700 17.700 19.361 -1.661 RESID 63 (A): H 8.368 8.368 8.155 0.213 RESID 64 (P): HA 4.410 4.410 4.439 -0.029 RESID 64 (P): CA 62.897 62.897 62.871 0.026 RESID 64 (P): CB 31.924 31.924 30.044 1.880 RESID 65 (V): N 120.526 120.526 121.148 -0.622 RESID 65 (V): HA 4.073 4.073 4.259 -0.186 RESID 65 (V): CA 62.326 62.326 61.484 0.842 RESID 65 (V): CB 32.080 32.080 34.644 -2.564 RESID 65 (V): H 8.270 8.270 7.998 0.272 N HA C CA CB H RESID 3 (M): 1.928 -0.159 ----- -0.403 -0.739 0.779 RESID 4 (E): -0.960 -0.174 ----- 1.161 1.423 -0.150 RESID 5 (G): 0.619 ----- ----- 0.005 ----- 0.741 RESID 6 (Q): 0.959 -0.192 ----- 0.501 -0.136 -0.351 RESID 7 (Q): 2.665 0.203 ----- -0.283 1.176 0.083 RESID 8 (N): 2.225 -0.088 ----- -0.286 -0.930 0.282 RESID 9 (L): -0.778 -0.258 ----- 0.639 -0.582 0.276 RESID 10 (A): -3.593 -0.046 ----- -0.048 -0.627 -0.111 RESID 11 (P): ----- 0.054 ----- -0.108 -0.338 ----- RESID 12 (G): 3.148 ----- ----- -0.157 ----- 0.083 RESID 13 (A): -3.619 -0.255 ----- 0.278 1.754 0.198 RESID 14 (R): -4.644 -0.286 ----- -2.245 -1.234 0.183 RESID 15 (C): -2.359 -0.773 ----- 0.096 4.447 -1.406 RESID 16 (G): 1.593 ----- ----- 0.481 ----- 0.016 RESID 17 (V): 0.866 0.263 ----- 0.136 0.812 0.886 RESID 18 (C): 1.118 0.084 ----- -0.292 1.417 -0.438 RESID 19 (G): 1.717 ----- ----- 1.313 ----- -0.531 RESID 20 (D): 3.357 0.035 ----- 0.928 1.145 1.101 RESID 21 (G): 1.810 ----- ----- 0.200 ----- 0.146 RESID 22 (T): 1.581 -0.306 ----- 0.650 -1.265 0.674 RESID 23 (D): 4.435 -0.048 ----- -0.145 -1.094 0.603 RESID 24 (V): -6.437 -0.152 ----- 1.518 -0.875 -0.456 RESID 25 (L): -2.015 0.006 ----- -1.669 0.009 0.625 RESID 26 (R): -4.895 0.048 ----- -2.126 0.303 -0.158 RESID 27 (C): 0.560 -0.643 ----- 1.024 1.913 0.346 RESID 28 (T): 0.691 -0.257 ----- 0.575 0.704 -0.202 RESID 29 (H): 4.430 0.188 ----- 1.502 -0.134 0.625 RESID 30 (C): 4.613 -0.086 ----- 2.895 2.147 1.180 RESID 31 (A): -4.362 -0.242 ----- 2.947 -2.125 -0.687 RESID 32 (A): 0.678 -0.308 ----- 1.622 -1.645 0.918 RESID 33 (A): -2.112 -0.203 ----- -0.426 -1.052 -0.183 RESID 34 (F): -1.429 0.256 ----- -0.200 -1.536 0.188 RESID 35 (H): -5.608 0.124 ----- 0.568 0.444 -0.309 RESID 36 (W): 1.529 -0.172 ----- 0.106 -0.562 0.340 RESID 37 (R): -4.671 -0.014 ----- -1.523 -0.842 0.615 RESID 38 (C): 2.205 -0.324 ----- 2.418 3.219 -1.178 RESID 39 (H): 2.061 -0.121 ----- 1.581 4.026 0.025 RESID 40 (F): -0.928 -0.008 ----- -2.267 -0.856 -0.026 RESID 41 (P): ----- -0.112 ----- 0.540 -0.344 ----- RESID 42 (A): 0.086 0.046 ----- -0.952 -0.214 0.134 RESID 43 (G): 2.490 ----- ----- 0.067 ----- 0.351 RESID 44 (T): -4.015 -0.222 ----- -0.070 -0.124 0.117 RESID 45 (S): 1.416 -0.296 ----- 0.854 -0.026 -0.008 RESID 46 (R): -2.106 0.874 ----- -0.122 0.031 -0.139 RESID 47 (P): ----- -0.166 ----- 0.416 -0.891 ----- RESID 48 (G): 1.334 ----- ----- 0.145 ----- 0.117 RESID 49 (T): -1.400 -0.120 ----- -0.139 0.255 0.312 RESID 50 (G): -3.039 ----- ----- 1.080 ----- -0.095 RESID 51 (L): -0.132 -0.410 ----- 1.509 0.809 0.184 RESID 52 (R): 2.374 0.768 ----- -0.034 2.454 0.092 RESID 53 (C): -1.156 0.134 ----- 0.388 1.216 0.513 RESID 54 (R): 1.671 -0.058 ----- 0.041 -0.742 1.741 RESID 55 (S): 1.464 -0.021 ----- -0.002 -0.195 0.023 RESID 56 (C): 2.032 -0.129 ----- -0.024 3.997 0.195 RESID 57 (S): 0.874 -0.126 ----- 0.446 0.047 -0.126 RESID 58 (G): -0.354 ----- ----- 0.969 ----- 0.751 RESID 59 (D): -1.066 0.015 ----- 0.695 -0.781 -0.150 RESID 60 (V): -0.382 -0.154 ----- 0.462 -1.206 -0.178 RESID 61 (T): 0.993 -0.102 ----- -0.447 1.180 -0.001 RESID 62 (P): ----- -0.029 ----- -0.421 -0.406 ----- RESID 63 (A): -2.528 -0.105 ----- 0.131 -1.661 0.213 RESID 64 (P): ----- -0.029 ----- 0.026 1.880 ----- RESID 65 (V): -0.622 -0.186 ----- 0.842 -2.564 0.272 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 59 Average Difference: 0.078 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 72 Average Difference: 0.043 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 64 Average Difference: -0.276 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.527 ppm Count: 55 Average Difference: -0.191 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 59 Average Difference: -0.156 +/- 0.522 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 123.842 -0.154 RESID 2 (A): HA 4.298 4.298 4.310 -0.012 RESID 2 (A): CA 52.710 52.710 53.257 -0.547 RESID 2 (A): CB 19.235 19.235 19.202 0.033 RESID 2 (A): H 8.653 8.653 8.446 0.207 RESID 3 (M): N 119.289 119.289 114.136 5.153 RESID 3 (M): HA 4.426 4.426 4.721 -0.295 RESID 3 (M): CA 55.430 55.430 54.557 0.873 RESID 3 (M): CB 32.532 32.532 33.395 -0.863 RESID 3 (M): H 8.545 8.545 7.770 0.775 RESID 4 (E): N 122.149 122.149 120.836 1.313 RESID 4 (E): HA 4.244 4.244 4.116 0.128 RESID 4 (E): CA 57.031 57.031 57.768 -0.737 RESID 4 (E): CB 30.006 30.006 29.434 0.572 RESID 4 (E): H 8.440 8.440 8.172 0.268 RESID 5 (G): N 110.051 110.051 113.929 -3.878 RESID 5 (G): CA 45.408 45.408 45.235 0.173 RESID 5 (G): H 8.500 8.500 8.915 -0.415 RESID 6 (Q): N 119.509 119.509 120.189 -0.680 RESID 6 (Q): HA 4.286 4.286 4.338 -0.052 RESID 6 (Q): CA 56.000 56.000 55.779 0.221 RESID 6 (Q): CB 29.208 29.208 30.075 -0.867 RESID 6 (Q): H 8.242 8.242 7.866 0.376 RESID 7 (Q): N 121.049 121.049 119.058 1.991 RESID 7 (Q): HA 4.261 4.261 3.938 0.323 RESID 7 (Q): CA 56.104 56.104 55.834 0.270 RESID 7 (Q): CB 29.204 29.204 27.320 1.884 RESID 7 (Q): H 8.534 8.534 8.041 0.493 RESID 8 (N): N 119.289 119.289 118.032 1.257 RESID 8 (N): HA 4.645 4.645 4.648 -0.003 RESID 8 (N): CA 53.107 53.107 53.647 -0.540 RESID 8 (N): CB 38.519 38.519 38.924 -0.405 RESID 8 (N): H 8.486 8.486 7.972 0.514 RESID 9 (L): N 122.204 122.204 124.461 -2.257 RESID 9 (L): HA 4.291 4.291 4.280 0.011 RESID 9 (L): CA 54.716 54.716 55.543 -0.827 RESID 9 (L): CB 42.397 42.397 41.166 1.231 RESID 9 (L): H 8.145 8.145 8.605 -0.460 RESID 10 (A): N 126.188 126.188 130.970 -4.782 RESID 10 (A): HA 4.532 4.532 4.759 -0.227 RESID 10 (A): CA 50.337 50.337 49.972 0.365 RESID 10 (A): CB 17.793 17.793 19.066 -1.273 RESID 10 (A): H 8.324 8.324 8.498 -0.174 RESID 11 (P): HA 4.364 4.364 4.343 0.021 RESID 11 (P): CA 63.908 63.908 63.688 0.220 RESID 11 (P): CB 31.869 31.869 31.900 -0.031 RESID 12 (G): N 108.951 108.951 108.117 0.834 RESID 12 (G): CA 45.221 45.221 44.956 0.265 RESID 12 (G): H 8.501 8.501 8.258 0.243 RESID 13 (A): N 123.134 123.134 124.829 -1.695 RESID 13 (A): HA 4.234 4.234 4.327 -0.093 RESID 13 (A): CA 52.109 52.109 51.780 0.329 RESID 13 (A): CB 19.525 19.525 17.417 2.108 RESID 13 (A): H 7.957 7.957 7.541 0.416 RESID 14 (R): N 116.759 116.759 121.141 -4.382 RESID 14 (R): HA 4.119 4.119 4.378 -0.259 RESID 14 (R): CA 53.810 53.810 55.958 -2.148 RESID 14 (R): CB 32.453 32.453 33.841 -1.388 RESID 14 (R): H 7.990 7.990 7.802 0.188 RESID 15 (C): N 123.688 123.688 126.708 -3.020 RESID 15 (C): HA 4.017 4.017 4.793 -0.776 RESID 15 (C): CA 59.110 59.110 58.748 0.362 RESID 15 (C): CB 31.057 31.057 26.793 4.264 RESID 15 (C): H 7.646 7.646 8.474 -0.828 RESID 16 (G): N 117.749 117.749 114.922 2.827 RESID 16 (G): CA 46.785 46.785 46.462 0.324 RESID 16 (G): H 8.916 8.916 8.795 0.121 RESID 17 (V): N 122.602 122.602 120.201 2.401 RESID 17 (V): HA 4.014 4.014 3.757 0.257 RESID 17 (V): CA 65.031 65.031 64.551 0.480 RESID 17 (V): CB 32.840 32.840 31.961 0.879 RESID 17 (V): H 8.856 8.856 8.038 0.818 RESID 18 (C): N 115.430 115.430 114.147 1.283 RESID 18 (C): HA 4.926 4.926 4.931 -0.005 RESID 18 (C): CA 58.179 58.179 58.596 -0.417 RESID 18 (C): CB 31.611 31.611 31.304 0.307 RESID 18 (C): H 7.758 7.758 8.027 -0.269 RESID 19 (G): N 113.040 113.040 110.366 2.674 RESID 19 (G): CA 46.357 46.357 45.125 1.232 RESID 19 (G): H 8.029 8.029 8.587 -0.558 RESID 20 (D): N 123.399 123.399 122.693 0.706 RESID 20 (D): HA 5.007 5.007 4.880 0.127 RESID 20 (D): CA 53.514 53.514 54.944 -1.430 RESID 20 (D): CB 44.542 44.542 42.437 2.105 RESID 20 (D): H 8.722 8.722 7.829 0.893 RESID 21 (G): N 111.371 111.371 108.936 2.435 RESID 21 (G): CA 45.107 45.107 45.157 -0.050 RESID 21 (G): H 8.667 8.667 8.552 0.115 RESID 22 (T): N 118.220 118.220 116.513 1.707 RESID 22 (T): HA 3.979 3.979 4.332 -0.353 RESID 22 (T): CA 64.367 64.367 62.896 1.471 RESID 22 (T): CB 67.783 67.783 69.462 -1.679 RESID 22 (T): H 8.784 8.784 7.577 1.207 RESID 23 (D): N 127.251 127.251 122.914 4.337 RESID 23 (D): HA 4.301 4.301 4.362 -0.061 RESID 23 (D): CA 55.427 55.427 54.905 0.522 RESID 23 (D): CB 39.039 39.039 40.539 -1.500 RESID 23 (D): H 9.376 9.376 8.898 0.478 RESID 24 (V): N 111.371 111.371 111.285 0.086 RESID 24 (V): HA 3.560 3.560 4.510 -0.950 RESID 24 (V): CA 61.716 61.716 60.080 1.636 RESID 24 (V): CB 32.292 32.292 32.676 -0.384 RESID 24 (V): H 7.402 7.402 7.848 -0.446 RESID 25 (L): N 123.908 123.908 123.993 -0.085 RESID 25 (L): HA 4.339 4.339 4.502 -0.163 RESID 25 (L): CA 52.522 52.522 53.963 -1.441 RESID 25 (L): CB 42.442 42.442 43.353 -0.911 RESID 25 (L): H 8.328 8.328 8.810 -0.482 RESID 26 (R): N 116.626 116.626 122.046 -5.420 RESID 26 (R): HA 5.101 5.101 5.136 -0.035 RESID 26 (R): CA 52.655 52.655 54.512 -1.857 RESID 26 (R): CB 31.668 31.668 31.238 0.430 RESID 26 (R): H 7.877 7.877 8.151 -0.274 RESID 27 (C): N 126.328 126.328 126.692 -0.364 RESID 27 (C): HA 4.315 4.315 4.875 -0.560 RESID 27 (C): CA 60.398 60.398 59.276 1.122 RESID 27 (C): CB 30.667 30.667 28.582 2.085 RESID 27 (C): H 9.182 9.182 8.538 0.644 RESID 28 (T): N 122.470 122.470 121.999 0.471 RESID 28 (T): HA 4.166 4.166 4.421 -0.255 RESID 28 (T): CA 64.686 64.686 64.326 0.360 RESID 28 (T): CB 69.846 69.846 69.235 0.611 RESID 28 (T): H 8.956 8.956 9.070 -0.114 RESID 29 (H): N 123.908 123.908 119.164 4.744 RESID 29 (H): HA 4.909 4.909 4.592 0.317 RESID 29 (H): CA 58.104 58.104 57.051 1.052 RESID 29 (H): CB 30.545 30.545 30.939 -0.394 RESID 29 (H): H 9.464 9.464 8.578 0.886 RESID 30 (C): N 119.946 119.946 114.605 5.341 RESID 30 (C): HA 4.811 4.811 4.767 0.044 RESID 30 (C): CA 59.090 59.090 56.684 2.406 RESID 30 (C): CB 32.898 32.898 30.590 2.308 RESID 30 (C): H 8.710 8.710 7.786 0.924 RESID 31 (A): N 120.477 120.477 124.683 -4.206 RESID 31 (A): HA 4.284 4.284 4.497 -0.213 RESID 31 (A): CA 54.490 54.490 51.763 2.727 RESID 31 (A): CB 17.418 17.418 19.014 -1.596 RESID 31 (A): H 7.626 7.626 8.336 -0.710 RESID 32 (A): N 125.524 125.524 126.322 -0.798 RESID 32 (A): HA 4.246 4.246 4.497 -0.251 RESID 32 (A): CA 53.840 53.840 52.578 1.262 RESID 32 (A): CB 20.334 20.334 21.813 -1.479 RESID 32 (A): H 9.152 9.152 8.271 0.881 RESID 33 (A): N 123.257 123.257 127.958 -4.701 RESID 33 (A): HA 5.410 5.410 5.606 -0.196 RESID 33 (A): CA 49.806 49.806 50.213 -0.407 RESID 33 (A): CB 19.628 19.628 20.442 -0.814 RESID 33 (A): H 8.490 8.490 8.611 -0.121 RESID 34 (F): N 118.220 118.220 119.670 -1.450 RESID 34 (F): HA 5.074 5.074 4.873 0.201 RESID 34 (F): CA 55.762 55.762 56.092 -0.330 RESID 34 (F): CB 39.222 39.222 40.971 -1.749 RESID 34 (F): H 8.948 8.948 8.647 0.301 RESID 35 (H): N 116.759 116.759 120.248 -3.489 RESID 35 (H): HA 4.886 4.886 4.897 -0.011 RESID 35 (H): CA 56.138 56.138 54.605 1.533 RESID 35 (H): CB 32.023 32.023 32.037 -0.014 RESID 35 (H): H 7.932 7.932 8.052 -0.120 RESID 36 (W): N 127.649 127.649 127.022 0.627 RESID 36 (W): HA 4.438 4.438 4.592 -0.154 RESID 36 (W): CA 62.373 62.373 62.517 -0.144 RESID 36 (W): CB 29.324 29.324 29.965 -0.641 RESID 36 (W): H 9.421 9.421 9.071 0.350 RESID 37 (R): N 113.040 113.040 117.354 -4.314 RESID 37 (R): HA 4.404 4.404 4.322 0.082 RESID 37 (R): CA 57.473 57.473 59.128 -1.655 RESID 37 (R): CB 29.167 29.167 29.572 -0.405 RESID 37 (R): H 9.075 9.075 8.568 0.507 RESID 38 (C): N 116.493 116.493 114.359 2.134 RESID 38 (C): HA 4.218 4.218 4.464 -0.246 RESID 38 (C): CA 62.459 62.459 60.514 1.945 RESID 38 (C): CB 29.676 29.676 26.269 3.407 RESID 38 (C): H 7.169 7.169 8.433 -1.264 RESID 39 (H): N 118.220 118.220 117.259 0.961 RESID 39 (H): HA 4.223 4.223 4.273 -0.050 RESID 39 (H): CA 58.476 58.476 57.804 0.672 RESID 39 (H): CB 35.340 35.340 31.690 3.650 RESID 39 (H): H 7.562 7.562 7.466 0.096 RESID 40 (F): N 117.157 117.157 116.571 0.586 RESID 40 (F): HA 4.783 4.783 4.717 0.066 RESID 40 (F): CA 52.659 52.659 55.132 -2.473 RESID 40 (F): CB 38.807 38.807 40.302 -1.495 RESID 40 (F): H 8.282 8.282 8.147 0.135 RESID 41 (P): HA 4.487 4.487 4.720 -0.233 RESID 41 (P): CA 63.219 63.219 62.282 0.937 RESID 41 (P): CB 32.215 32.215 32.839 -0.624 RESID 42 (A): N 123.001 123.001 121.959 1.042 RESID 42 (A): HA 4.358 4.358 4.219 0.139 RESID 42 (A): CA 53.013 53.013 54.602 -1.589 RESID 42 (A): CB 18.641 18.641 18.707 -0.066 RESID 42 (A): H 8.635 8.635 8.548 0.087 RESID 43 (G): N 108.291 108.291 105.122 3.169 RESID 43 (G): CA 45.466 45.466 45.527 -0.061 RESID 43 (G): H 8.529 8.529 8.371 0.158 RESID 44 (T): N 113.961 113.961 119.152 -5.191 RESID 44 (T): HA 4.424 4.424 4.411 0.013 RESID 44 (T): CA 62.074 62.074 62.342 -0.267 RESID 44 (T): CB 70.259 70.259 69.577 0.682 RESID 44 (T): H 7.971 7.971 7.765 0.206 RESID 45 (S): N 120.467 120.467 120.158 0.309 RESID 45 (S): HA 4.280 4.280 4.665 -0.385 RESID 45 (S): CA 58.274 58.274 57.952 0.322 RESID 45 (S): CB 63.906 63.906 64.278 -0.371 RESID 45 (S): H 8.644 8.644 8.515 0.129 RESID 46 (R): N 124.196 124.196 123.621 0.575 RESID 46 (R): HA 3.920 3.920 3.970 -0.050 RESID 46 (R): CA 53.152 53.152 53.231 -0.079 RESID 46 (R): CB 29.902 29.902 30.372 -0.470 RESID 46 (R): H 8.197 8.197 8.195 0.002 RESID 47 (P): HA 4.298 4.298 4.467 -0.169 RESID 47 (P): CA 62.818 62.818 62.486 0.332 RESID 47 (P): CB 32.186 32.186 32.357 -0.171 RESID 48 (G): N 108.071 108.071 109.057 -0.986 RESID 48 (G): CA 45.679 45.679 45.324 0.355 RESID 48 (G): H 8.492 8.492 8.539 -0.047 RESID 49 (T): N 111.151 111.151 113.393 -2.242 RESID 49 (T): HA 4.377 4.377 4.384 -0.007 RESID 49 (T): CA 60.690 60.690 61.292 -0.603 RESID 49 (T): CB 70.332 70.332 70.293 0.039 RESID 49 (T): H 7.669 7.669 7.365 0.304 RESID 50 (G): N 110.491 110.491 116.580 -6.089 RESID 50 (G): CA 46.181 46.181 45.025 1.156 RESID 50 (G): H 8.459 8.459 8.490 -0.031 RESID 51 (L): N 121.407 121.407 120.040 1.367 RESID 51 (L): HA 4.282 4.282 4.321 -0.039 RESID 51 (L): CA 56.368 56.368 55.206 1.163 RESID 51 (L): CB 42.819 42.819 42.217 0.602 RESID 51 (L): H 8.248 8.248 8.202 0.046 RESID 52 (R): N 124.997 124.997 125.316 -0.319 RESID 52 (R): HA 5.847 5.847 4.767 1.080 RESID 52 (R): CA 54.131 54.131 54.830 -0.699 RESID 52 (R): CB 34.985 34.985 32.877 2.108 RESID 52 (R): H 8.639 8.639 8.355 0.284 RESID 53 (C): N 120.743 120.743 121.529 -0.786 RESID 53 (C): HA 3.493 3.493 4.098 -0.605 RESID 53 (C): CA 57.204 57.204 57.289 -0.085 RESID 53 (C): CB 30.779 30.779 29.044 1.736 RESID 53 (C): H 8.933 8.933 8.521 0.412 RESID 54 (R): N 121.407 121.407 120.104 1.303 RESID 54 (R): HA 3.810 3.810 4.111 -0.301 RESID 54 (R): CA 59.387 59.387 59.894 -0.506 RESID 54 (R): CB 28.883 28.883 30.265 -1.382 RESID 54 (R): H 10.380 10.380 8.551 1.829 RESID 55 (S): N 117.300 117.300 115.056 2.244 RESID 55 (S): HA 4.258 4.258 4.289 -0.031 RESID 55 (S): CA 61.216 61.216 61.350 -0.134 RESID 55 (S): CB 62.830 62.830 62.908 -0.078 RESID 55 (S): H 8.228 8.228 8.133 0.095 RESID 56 (C): N 122.602 122.602 120.968 1.634 RESID 56 (C): HA 4.186 4.186 4.396 -0.210 RESID 56 (C): CA 61.242 61.242 60.993 0.249 RESID 56 (C): CB 29.916 29.916 25.810 4.106 RESID 56 (C): H 7.999 7.999 7.823 0.176 RESID 57 (S): N 115.430 115.430 113.936 1.494 RESID 57 (S): HA 4.266 4.266 4.352 -0.086 RESID 57 (S): CA 59.992 59.992 59.828 0.164 RESID 57 (S): CB 63.492 63.492 63.127 0.365 RESID 57 (S): H 7.938 7.938 8.123 -0.185 RESID 58 (G): N 109.391 109.391 109.108 0.283 RESID 58 (G): CA 45.426 45.426 44.386 1.040 RESID 58 (G): H 8.013 8.013 7.407 0.606 RESID 59 (D): N 120.345 120.345 119.040 1.305 RESID 59 (D): HA 4.591 4.591 4.785 -0.194 RESID 59 (D): CA 54.292 54.292 53.490 0.802 RESID 59 (D): CB 41.083 41.083 44.423 -3.340 RESID 59 (D): H 8.130 8.130 8.174 -0.044 RESID 60 (V): N 119.548 119.548 124.297 -4.749 RESID 60 (V): HA 4.158 4.158 4.286 -0.128 RESID 60 (V): CA 61.915 61.915 61.875 0.040 RESID 60 (V): CB 32.515 32.515 31.503 1.012 RESID 60 (V): H 8.072 8.072 8.480 -0.408 RESID 61 (T): N 121.407 121.407 121.720 -0.313 RESID 61 (T): HA 4.509 4.509 4.571 -0.062 RESID 61 (T): CA 59.848 59.848 60.202 -0.354 RESID 61 (T): CB 69.602 69.602 69.126 0.476 RESID 61 (T): H 8.335 8.335 8.163 0.172 RESID 62 (P): HA 4.362 4.362 4.468 -0.106 RESID 62 (P): CA 62.903 62.903 62.978 -0.076 RESID 62 (P): CB 31.949 31.949 32.424 -0.475 RESID 63 (A): N 125.923 125.923 127.622 -1.699 RESID 63 (A): HA 4.538 4.538 4.635 -0.097 RESID 63 (A): CA 50.268 50.268 49.815 0.453 RESID 63 (A): CB 17.700 17.700 19.526 -1.826 RESID 63 (A): H 8.368 8.368 8.218 0.150 RESID 64 (P): HA 4.410 4.410 4.389 0.021 RESID 64 (P): CA 62.897 62.897 63.191 -0.295 RESID 64 (P): CB 31.924 31.924 30.797 1.127 RESID 65 (V): N 120.526 120.526 125.538 -5.012 RESID 65 (V): HA 4.073 4.073 4.064 0.009 RESID 65 (V): CA 62.326 62.326 62.240 0.085 RESID 65 (V): CB 32.080 32.080 30.823 1.256 RESID 65 (V): H 8.270 8.270 8.172 0.098 N HA C CA CB H RESID 3 (M): 5.153 -0.295 ----- 0.873 -0.863 0.775 RESID 4 (E): 1.313 0.128 ----- -0.737 0.572 0.268 RESID 5 (G): -3.878 ----- ----- 0.173 ----- -0.415 RESID 6 (Q): -0.680 -0.052 ----- 0.221 -0.867 0.376 RESID 7 (Q): 1.991 0.323 ----- 0.270 1.884 0.493 RESID 8 (N): 1.257 -0.003 ----- -0.540 -0.405 0.514 RESID 9 (L): -2.257 0.011 ----- -0.827 1.231 -0.460 RESID 10 (A): -4.782 -0.227 ----- 0.365 -1.273 -0.174 RESID 11 (P): ----- 0.021 ----- 0.220 -0.031 ----- RESID 12 (G): 0.834 ----- ----- 0.265 ----- 0.243 RESID 13 (A): -1.695 -0.093 ----- 0.329 2.108 0.416 RESID 14 (R): -4.382 -0.259 ----- -2.148 -1.388 0.188 RESID 15 (C): -3.020 -0.776 ----- 0.362 4.264 -0.828 RESID 16 (G): 2.827 ----- ----- 0.324 ----- 0.121 RESID 17 (V): 2.401 0.257 ----- 0.480 0.879 0.818 RESID 18 (C): 1.283 -0.005 ----- -0.417 0.307 -0.269 RESID 19 (G): 2.674 ----- ----- 1.232 ----- -0.558 RESID 20 (D): 0.706 0.127 ----- -1.430 2.105 0.893 RESID 21 (G): 2.435 ----- ----- -0.050 ----- 0.115 RESID 22 (T): 1.707 -0.353 ----- 1.471 -1.679 1.207 RESID 23 (D): 4.337 -0.061 ----- 0.522 -1.500 0.478 RESID 24 (V): 0.086 -0.950 ----- 1.636 -0.384 -0.446 RESID 25 (L): -0.085 -0.163 ----- -1.441 -0.911 -0.482 RESID 26 (R): -5.420 -0.035 ----- -1.857 0.430 -0.274 RESID 27 (C): -0.364 -0.560 ----- 1.122 2.085 0.644 RESID 28 (T): 0.471 -0.255 ----- 0.360 0.611 -0.114 RESID 29 (H): 4.744 0.317 ----- 1.052 -0.394 0.886 RESID 30 (C): 5.341 0.044 ----- 2.406 2.308 0.924 RESID 31 (A): -4.206 -0.213 ----- 2.727 -1.596 -0.710 RESID 32 (A): -0.798 -0.251 ----- 1.262 -1.479 0.881 RESID 33 (A): -4.701 -0.196 ----- -0.407 -0.814 -0.121 RESID 34 (F): -1.450 0.201 ----- -0.330 -1.749 0.301 RESID 35 (H): -3.489 -0.011 ----- 1.533 -0.014 -0.120 RESID 36 (W): 0.627 -0.154 ----- -0.144 -0.641 0.350 RESID 37 (R): -4.314 0.082 ----- -1.655 -0.405 0.507 RESID 38 (C): 2.134 -0.246 ----- 1.945 3.407 -1.264 RESID 39 (H): 0.961 -0.050 ----- 0.672 3.650 0.096 RESID 40 (F): 0.586 0.066 ----- -2.473 -1.495 0.135 RESID 41 (P): ----- -0.233 ----- 0.937 -0.624 ----- RESID 42 (A): 1.042 0.139 ----- -1.589 -0.066 0.087 RESID 43 (G): 3.169 ----- ----- -0.061 ----- 0.158 RESID 44 (T): -5.191 0.013 ----- -0.267 0.682 0.206 RESID 45 (S): 0.309 -0.385 ----- 0.322 -0.371 0.129 RESID 46 (R): 0.575 -0.050 ----- -0.079 -0.470 0.002 RESID 47 (P): ----- -0.169 ----- 0.332 -0.171 ----- RESID 48 (G): -0.986 ----- ----- 0.355 ----- -0.047 RESID 49 (T): -2.242 -0.007 ----- -0.603 0.039 0.304 RESID 50 (G): -6.089 ----- ----- 1.156 ----- -0.031 RESID 51 (L): 1.367 -0.039 ----- 1.163 0.602 0.046 RESID 52 (R): -0.319 1.080 ----- -0.699 2.108 0.284 RESID 53 (C): -0.786 -0.605 ----- -0.085 1.736 0.412 RESID 54 (R): 1.303 -0.301 ----- -0.506 -1.382 1.829 RESID 55 (S): 2.244 -0.031 ----- -0.134 -0.078 0.095 RESID 56 (C): 1.634 -0.210 ----- 0.249 4.106 0.176 RESID 57 (S): 1.494 -0.086 ----- 0.164 0.365 -0.185 RESID 58 (G): 0.283 ----- ----- 1.040 ----- 0.606 RESID 59 (D): 1.305 -0.194 ----- 0.802 -3.340 -0.044 RESID 60 (V): -4.749 -0.128 ----- 0.040 1.012 -0.408 RESID 61 (T): -0.313 -0.062 ----- -0.354 0.476 0.172 RESID 62 (P): ----- -0.106 ----- -0.076 -0.475 ----- RESID 63 (A): -1.699 -0.097 ----- 0.453 -1.826 0.150 RESID 64 (P): ----- 0.021 ----- -0.295 1.127 ----- RESID 65 (V): -5.012 0.009 ----- 0.085 1.256 0.098 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 59 Average Difference: 0.245 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 72 Average Difference: 0.049 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 64 Average Difference: -0.143 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 55 Average Difference: -0.231 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 59 Average Difference: -0.163 +/- 0.511 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 122.604 1.084 RESID 2 (A): HA 4.298 4.298 4.345 -0.047 RESID 2 (A): CA 52.710 52.710 53.163 -0.453 RESID 2 (A): CB 19.235 19.235 19.079 0.156 RESID 2 (A): H 8.653 8.653 8.118 0.535 RESID 3 (M): N 119.289 119.289 120.470 -1.181 RESID 3 (M): HA 4.426 4.426 4.466 -0.040 RESID 3 (M): CA 55.430 55.430 54.578 0.852 RESID 3 (M): CB 32.532 32.532 31.141 1.391 RESID 3 (M): H 8.545 8.545 7.749 0.796 RESID 4 (E): N 122.149 122.149 125.286 -3.137 RESID 4 (E): HA 4.244 4.244 4.618 -0.374 RESID 4 (E): CA 57.031 57.031 56.095 0.936 RESID 4 (E): CB 30.006 30.006 32.051 -2.045 RESID 4 (E): H 8.440 8.440 8.051 0.389 RESID 5 (G): N 110.051 110.051 111.680 -1.629 RESID 5 (G): CA 45.408 45.408 44.878 0.530 RESID 5 (G): H 8.500 8.500 8.278 0.222 RESID 6 (Q): N 119.509 119.509 122.728 -3.219 RESID 6 (Q): HA 4.286 4.286 4.123 0.163 RESID 6 (Q): CA 56.000 56.000 57.515 -1.515 RESID 6 (Q): CB 29.208 29.208 28.710 0.497 RESID 6 (Q): H 8.242 8.242 8.840 -0.598 RESID 7 (Q): N 121.049 121.049 116.942 4.107 RESID 7 (Q): HA 4.261 4.261 4.504 -0.243 RESID 7 (Q): CA 56.104 56.104 54.658 1.446 RESID 7 (Q): CB 29.204 29.204 28.369 0.835 RESID 7 (Q): H 8.534 8.534 8.159 0.375 RESID 8 (N): N 119.289 119.289 120.601 -1.312 RESID 8 (N): HA 4.645 4.645 4.530 0.115 RESID 8 (N): CA 53.107 53.107 55.065 -1.958 RESID 8 (N): CB 38.519 38.519 38.840 -0.321 RESID 8 (N): H 8.486 8.486 7.724 0.762 RESID 9 (L): N 122.204 122.204 122.091 0.113 RESID 9 (L): HA 4.291 4.291 4.502 -0.211 RESID 9 (L): CA 54.716 54.716 53.821 0.895 RESID 9 (L): CB 42.397 42.397 41.914 0.483 RESID 9 (L): H 8.145 8.145 7.914 0.231 RESID 10 (A): N 126.188 126.188 129.029 -2.841 RESID 10 (A): HA 4.532 4.532 4.508 0.024 RESID 10 (A): CA 50.337 50.337 50.491 -0.154 RESID 10 (A): CB 17.793 17.793 18.310 -0.517 RESID 10 (A): H 8.324 8.324 8.251 0.073 RESID 11 (P): HA 4.364 4.364 4.399 -0.035 RESID 11 (P): CA 63.908 63.908 62.870 1.038 RESID 11 (P): CB 31.869 31.869 29.914 1.955 RESID 12 (G): N 108.951 108.951 109.141 -0.190 RESID 12 (G): CA 45.221 45.221 45.372 -0.151 RESID 12 (G): H 8.501 8.501 8.543 -0.042 RESID 13 (A): N 123.134 123.134 123.736 -0.602 RESID 13 (A): HA 4.234 4.234 4.607 -0.373 RESID 13 (A): CA 52.109 52.109 51.484 0.625 RESID 13 (A): CB 19.525 19.525 19.736 -0.211 RESID 13 (A): H 7.957 7.957 8.003 -0.046 RESID 14 (R): N 116.759 116.759 122.583 -5.824 RESID 14 (R): HA 4.119 4.119 4.507 -0.388 RESID 14 (R): CA 53.810 53.810 55.467 -1.657 RESID 14 (R): CB 32.453 32.453 33.899 -1.446 RESID 14 (R): H 7.990 7.990 8.392 -0.402 RESID 15 (C): N 123.688 123.688 125.619 -1.931 RESID 15 (C): HA 4.017 4.017 4.632 -0.615 RESID 15 (C): CA 59.110 59.110 59.361 -0.251 RESID 15 (C): CB 31.057 31.057 26.993 4.064 RESID 15 (C): H 7.646 7.646 8.668 -1.022 RESID 16 (G): N 117.749 117.749 116.397 1.352 RESID 16 (G): CA 46.785 46.785 46.958 -0.173 RESID 16 (G): H 8.916 8.916 9.118 -0.202 RESID 17 (V): N 122.602 122.602 120.270 2.332 RESID 17 (V): HA 4.014 4.014 4.070 -0.056 RESID 17 (V): CA 65.031 65.031 64.432 0.599 RESID 17 (V): CB 32.840 32.840 32.060 0.779 RESID 17 (V): H 8.856 8.856 7.971 0.885 RESID 18 (C): N 115.430 115.430 117.970 -2.540 RESID 18 (C): HA 4.926 4.926 4.600 0.326 RESID 18 (C): CA 58.179 58.179 59.637 -1.458 RESID 18 (C): CB 31.611 31.611 30.101 1.510 RESID 18 (C): H 7.758 7.758 7.872 -0.114 RESID 19 (G): N 113.040 113.040 109.440 3.600 RESID 19 (G): CA 46.357 46.357 45.504 0.853 RESID 19 (G): H 8.029 8.029 8.811 -0.782 RESID 20 (D): N 123.399 123.399 119.914 3.485 RESID 20 (D): HA 5.007 5.007 4.977 0.030 RESID 20 (D): CA 53.514 53.514 53.383 0.131 RESID 20 (D): CB 44.542 44.542 44.632 -0.090 RESID 20 (D): H 8.722 8.722 7.475 1.247 RESID 21 (G): N 111.371 111.371 107.053 4.318 RESID 21 (G): CA 45.107 45.107 44.894 0.213 RESID 21 (G): H 8.667 8.667 8.504 0.163 RESID 22 (T): N 118.220 118.220 117.100 1.120 RESID 22 (T): HA 3.979 3.979 4.318 -0.339 RESID 22 (T): CA 64.367 64.367 63.654 0.713 RESID 22 (T): CB 67.783 67.783 69.067 -1.284 RESID 22 (T): H 8.784 8.784 7.639 1.145 RESID 23 (D): N 127.251 127.251 124.412 2.839 RESID 23 (D): HA 4.301 4.301 4.319 -0.018 RESID 23 (D): CA 55.427 55.427 54.982 0.445 RESID 23 (D): CB 39.039 39.039 40.594 -1.555 RESID 23 (D): H 9.376 9.376 8.863 0.513 RESID 24 (V): N 111.371 111.371 116.580 -5.209 RESID 24 (V): HA 3.560 3.560 3.681 -0.121 RESID 24 (V): CA 61.716 61.716 60.220 1.496 RESID 24 (V): CB 32.292 32.292 33.140 -0.848 RESID 24 (V): H 7.402 7.402 7.739 -0.337 RESID 25 (L): N 123.908 123.908 126.573 -2.665 RESID 25 (L): HA 4.339 4.339 4.409 -0.070 RESID 25 (L): CA 52.522 52.522 53.977 -1.455 RESID 25 (L): CB 42.442 42.442 42.840 -0.398 RESID 25 (L): H 8.328 8.328 7.813 0.515 RESID 26 (R): N 116.626 116.626 119.685 -3.059 RESID 26 (R): HA 5.101 5.101 5.378 -0.277 RESID 26 (R): CA 52.655 52.655 53.481 -0.826 RESID 26 (R): CB 31.668 31.668 31.679 -0.011 RESID 26 (R): H 7.877 7.877 8.066 -0.189 RESID 27 (C): N 126.328 126.328 121.836 4.492 RESID 27 (C): HA 4.315 4.315 4.890 -0.575 RESID 27 (C): CA 60.398 60.398 58.468 1.930 RESID 27 (C): CB 30.667 30.667 28.613 2.054 RESID 27 (C): H 9.182 9.182 8.414 0.768 RESID 28 (T): N 122.470 122.470 121.154 1.316 RESID 28 (T): HA 4.166 4.166 4.405 -0.239 RESID 28 (T): CA 64.686 64.686 64.225 0.461 RESID 28 (T): CB 69.846 69.846 68.941 0.905 RESID 28 (T): H 8.956 8.956 9.050 -0.094 RESID 29 (H): N 123.908 123.908 119.657 4.251 RESID 29 (H): HA 4.909 4.909 4.652 0.257 RESID 29 (H): CA 58.104 58.104 56.760 1.345 RESID 29 (H): CB 30.545 30.545 31.236 -0.691 RESID 29 (H): H 9.464 9.464 8.315 1.149 RESID 30 (C): N 119.946 119.946 117.199 2.747 RESID 30 (C): HA 4.811 4.811 4.860 -0.049 RESID 30 (C): CA 59.090 59.090 55.803 3.287 RESID 30 (C): CB 32.898 32.898 31.338 1.560 RESID 30 (C): H 8.710 8.710 7.922 0.788 RESID 31 (A): N 120.477 120.477 124.306 -3.829 RESID 31 (A): HA 4.284 4.284 4.453 -0.169 RESID 31 (A): CA 54.490 54.490 51.700 2.790 RESID 31 (A): CB 17.418 17.418 19.229 -1.811 RESID 31 (A): H 7.626 7.626 8.269 -0.643 RESID 32 (A): N 125.524 125.524 125.661 -0.137 RESID 32 (A): HA 4.246 4.246 4.654 -0.408 RESID 32 (A): CA 53.840 53.840 52.221 1.619 RESID 32 (A): CB 20.334 20.334 21.688 -1.354 RESID 32 (A): H 9.152 9.152 8.175 0.977 RESID 33 (A): N 123.257 123.257 124.817 -1.560 RESID 33 (A): HA 5.410 5.410 5.607 -0.197 RESID 33 (A): CA 49.806 49.806 50.397 -0.591 RESID 33 (A): CB 19.628 19.628 20.331 -0.703 RESID 33 (A): H 8.490 8.490 8.435 0.055 RESID 34 (F): N 118.220 118.220 120.019 -1.799 RESID 34 (F): HA 5.074 5.074 4.835 0.239 RESID 34 (F): CA 55.762 55.762 56.106 -0.344 RESID 34 (F): CB 39.222 39.222 41.245 -2.022 RESID 34 (F): H 8.948 8.948 8.572 0.376 RESID 35 (H): N 116.759 116.759 122.431 -5.672 RESID 35 (H): HA 4.886 4.886 4.644 0.242 RESID 35 (H): CA 56.138 56.138 56.243 -0.105 RESID 35 (H): CB 32.023 32.023 30.661 1.362 RESID 35 (H): H 7.932 7.932 8.600 -0.668 RESID 36 (W): N 127.649 127.649 126.515 1.134 RESID 36 (W): HA 4.438 4.438 4.484 -0.046 RESID 36 (W): CA 62.373 62.373 61.790 0.583 RESID 36 (W): CB 29.324 29.324 29.822 -0.498 RESID 36 (W): H 9.421 9.421 9.008 0.413 RESID 37 (R): N 113.040 113.040 116.871 -3.831 RESID 37 (R): HA 4.404 4.404 4.487 -0.083 RESID 37 (R): CA 57.473 57.473 58.596 -1.123 RESID 37 (R): CB 29.167 29.167 29.736 -0.569 RESID 37 (R): H 9.075 9.075 8.628 0.447 RESID 38 (C): N 116.493 116.493 114.946 1.547 RESID 38 (C): HA 4.218 4.218 4.527 -0.309 RESID 38 (C): CA 62.459 62.459 59.778 2.681 RESID 38 (C): CB 29.676 29.676 27.105 2.571 RESID 38 (C): H 7.169 7.169 7.767 -0.598 RESID 39 (H): N 118.220 118.220 114.937 3.283 RESID 39 (H): HA 4.223 4.223 4.554 -0.331 RESID 39 (H): CA 58.476 58.476 56.710 1.766 RESID 39 (H): CB 35.340 35.340 32.260 3.080 RESID 39 (H): H 7.562 7.562 7.917 -0.355 RESID 40 (F): N 117.157 117.157 116.995 0.162 RESID 40 (F): HA 4.783 4.783 4.727 0.056 RESID 40 (F): CA 52.659 52.659 55.244 -2.585 RESID 40 (F): CB 38.807 38.807 41.091 -2.284 RESID 40 (F): H 8.282 8.282 8.387 -0.105 RESID 41 (P): HA 4.487 4.487 4.465 0.022 RESID 41 (P): CA 63.219 63.219 63.025 0.194 RESID 41 (P): CB 32.215 32.215 32.351 -0.136 RESID 42 (A): N 123.001 123.001 125.034 -2.033 RESID 42 (A): HA 4.358 4.358 4.162 0.196 RESID 42 (A): CA 53.013 53.013 54.149 -1.136 RESID 42 (A): CB 18.641 18.641 18.722 -0.081 RESID 42 (A): H 8.635 8.635 8.595 0.040 RESID 43 (G): N 108.291 108.291 104.571 3.720 RESID 43 (G): CA 45.466 45.466 45.196 0.270 RESID 43 (G): H 8.529 8.529 8.164 0.365 RESID 44 (T): N 113.961 113.961 118.106 -4.145 RESID 44 (T): HA 4.424 4.424 4.538 -0.114 RESID 44 (T): CA 62.074 62.074 62.964 -0.890 RESID 44 (T): CB 70.259 70.259 69.990 0.269 RESID 44 (T): H 7.971 7.971 7.912 0.059 RESID 45 (S): N 120.467 120.467 119.829 0.638 RESID 45 (S): HA 4.280 4.280 4.608 -0.328 RESID 45 (S): CA 58.274 58.274 57.803 0.471 RESID 45 (S): CB 63.906 63.906 63.860 0.046 RESID 45 (S): H 8.644 8.644 8.486 0.158 RESID 46 (R): N 124.196 124.196 125.215 -1.019 RESID 46 (R): HA 3.920 3.920 3.108 0.812 RESID 46 (R): CA 53.152 53.152 53.190 -0.038 RESID 46 (R): CB 29.902 29.902 28.013 1.889 RESID 46 (R): H 8.197 8.197 8.120 0.077 RESID 47 (P): HA 4.298 4.298 4.344 -0.046 RESID 47 (P): CA 62.818 62.818 62.335 0.483 RESID 47 (P): CB 32.186 32.186 32.139 0.047 RESID 48 (G): N 108.071 108.071 110.346 -2.275 RESID 48 (G): CA 45.679 45.679 45.695 -0.016 RESID 48 (G): H 8.492 8.492 8.566 -0.074 RESID 49 (T): N 111.151 111.151 115.085 -3.934 RESID 49 (T): HA 4.377 4.377 4.304 0.073 RESID 49 (T): CA 60.690 60.690 60.815 -0.125 RESID 49 (T): CB 70.332 70.332 67.077 3.255 RESID 49 (T): H 7.669 7.669 7.747 -0.078 RESID 50 (G): N 110.491 110.491 110.029 0.462 RESID 50 (G): CA 46.181 46.181 44.458 1.723 RESID 50 (G): H 8.459 8.459 7.519 0.940 RESID 51 (L): N 121.407 121.407 123.680 -2.273 RESID 51 (L): HA 4.282 4.282 4.146 0.136 RESID 51 (L): CA 56.368 56.368 55.280 1.088 RESID 51 (L): CB 42.819 42.819 42.271 0.548 RESID 51 (L): H 8.248 8.248 8.220 0.028 RESID 52 (R): N 124.997 124.997 125.983 -0.986 RESID 52 (R): HA 5.847 5.847 4.803 1.044 RESID 52 (R): CA 54.131 54.131 54.710 -0.579 RESID 52 (R): CB 34.985 34.985 32.902 2.083 RESID 52 (R): H 8.639 8.639 8.322 0.317 RESID 53 (C): N 120.743 120.743 121.911 -1.168 RESID 53 (C): HA 3.493 3.493 4.865 -1.372 RESID 53 (C): CA 57.204 57.204 57.128 0.076 RESID 53 (C): CB 30.779 30.779 30.665 0.114 RESID 53 (C): H 8.933 8.933 8.562 0.371 RESID 54 (R): N 121.407 121.407 122.396 -0.989 RESID 54 (R): HA 3.810 3.810 4.279 -0.469 RESID 54 (R): CA 59.387 59.387 58.981 0.406 RESID 54 (R): CB 28.883 28.883 29.503 -0.620 RESID 54 (R): H 10.380 10.380 8.873 1.507 RESID 55 (S): N 117.300 117.300 113.709 3.591 RESID 55 (S): HA 4.258 4.258 4.291 -0.033 RESID 55 (S): CA 61.216 61.216 61.062 0.154 RESID 55 (S): CB 62.830 62.830 63.525 -0.695 RESID 55 (S): H 8.228 8.228 8.057 0.171 RESID 56 (C): N 122.602 122.602 120.414 2.188 RESID 56 (C): HA 4.186 4.186 4.293 -0.107 RESID 56 (C): CA 61.242 61.242 60.974 0.268 RESID 56 (C): CB 29.916 29.916 26.381 3.535 RESID 56 (C): H 7.999 7.999 7.929 0.070 RESID 57 (S): N 115.430 115.430 113.917 1.513 RESID 57 (S): HA 4.266 4.266 4.331 -0.065 RESID 57 (S): CA 59.992 59.992 60.506 -0.514 RESID 57 (S): CB 63.492 63.492 63.094 0.398 RESID 57 (S): H 7.938 7.938 8.183 -0.245 RESID 58 (G): N 109.391 109.391 110.589 -1.198 RESID 58 (G): CA 45.426 45.426 45.239 0.187 RESID 58 (G): H 8.013 8.013 7.620 0.393 RESID 59 (D): N 120.345 120.345 123.375 -3.030 RESID 59 (D): HA 4.591 4.591 4.667 -0.076 RESID 59 (D): CA 54.292 54.292 53.405 0.887 RESID 59 (D): CB 41.083 41.083 41.510 -0.427 RESID 59 (D): H 8.130 8.130 8.419 -0.289 RESID 60 (V): N 119.548 119.548 121.974 -2.426 RESID 60 (V): HA 4.158 4.158 4.366 -0.208 RESID 60 (V): CA 61.915 61.915 61.826 0.089 RESID 60 (V): CB 32.515 32.515 32.327 0.188 RESID 60 (V): H 8.072 8.072 8.377 -0.305 RESID 61 (T): N 121.407 121.407 121.458 -0.051 RESID 61 (T): HA 4.509 4.509 4.705 -0.196 RESID 61 (T): CA 59.848 59.848 59.222 0.626 RESID 61 (T): CB 69.602 69.602 68.791 0.811 RESID 61 (T): H 8.335 8.335 8.322 0.013 RESID 62 (P): HA 4.362 4.362 4.373 -0.011 RESID 62 (P): CA 62.903 62.903 63.352 -0.449 RESID 62 (P): CB 31.949 31.949 32.019 -0.070 RESID 63 (A): N 125.923 125.923 127.765 -1.842 RESID 63 (A): HA 4.538 4.538 4.507 0.031 RESID 63 (A): CA 50.268 50.268 50.561 -0.293 RESID 63 (A): CB 17.700 17.700 19.009 -1.308 RESID 63 (A): H 8.368 8.368 8.246 0.122 RESID 64 (P): HA 4.410 4.410 4.430 -0.020 RESID 64 (P): CA 62.897 62.897 63.002 -0.105 RESID 64 (P): CB 31.924 31.924 30.545 1.379 RESID 65 (V): N 120.526 120.526 120.178 0.348 RESID 65 (V): HA 4.073 4.073 4.351 -0.278 RESID 65 (V): CA 62.326 62.326 62.339 -0.013 RESID 65 (V): CB 32.080 32.080 32.213 -0.133 RESID 65 (V): H 8.270 8.270 8.185 0.085 N HA C CA CB H RESID 3 (M): -1.181 -0.040 ----- 0.852 1.391 0.796 RESID 4 (E): -3.137 -0.374 ----- 0.936 -2.045 0.389 RESID 5 (G): -1.629 ----- ----- 0.530 ----- 0.222 RESID 6 (Q): -3.219 0.163 ----- -1.515 0.497 -0.598 RESID 7 (Q): 4.107 -0.243 ----- 1.446 0.835 0.375 RESID 8 (N): -1.312 0.115 ----- -1.958 -0.321 0.762 RESID 9 (L): 0.113 -0.211 ----- 0.895 0.483 0.231 RESID 10 (A): -2.841 0.024 ----- -0.154 -0.517 0.073 RESID 11 (P): ----- -0.035 ----- 1.038 1.955 ----- RESID 12 (G): -0.190 ----- ----- -0.151 ----- -0.042 RESID 13 (A): -0.602 -0.373 ----- 0.625 -0.211 -0.046 RESID 14 (R): -5.824 -0.388 ----- -1.657 -1.446 -0.402 RESID 15 (C): -1.931 -0.615 ----- -0.251 4.064 -1.022 RESID 16 (G): 1.352 ----- ----- -0.173 ----- -0.202 RESID 17 (V): 2.332 -0.056 ----- 0.599 0.779 0.885 RESID 18 (C): -2.540 0.326 ----- -1.458 1.510 -0.114 RESID 19 (G): 3.600 ----- ----- 0.853 ----- -0.782 RESID 20 (D): 3.485 0.030 ----- 0.131 -0.090 1.247 RESID 21 (G): 4.318 ----- ----- 0.213 ----- 0.163 RESID 22 (T): 1.120 -0.339 ----- 0.713 -1.284 1.145 RESID 23 (D): 2.839 -0.018 ----- 0.445 -1.555 0.513 RESID 24 (V): -5.209 -0.121 ----- 1.496 -0.848 -0.337 RESID 25 (L): -2.665 -0.070 ----- -1.455 -0.398 0.515 RESID 26 (R): -3.059 -0.277 ----- -0.826 -0.011 -0.189 RESID 27 (C): 4.492 -0.575 ----- 1.930 2.054 0.768 RESID 28 (T): 1.316 -0.239 ----- 0.461 0.905 -0.094 RESID 29 (H): 4.251 0.257 ----- 1.345 -0.691 1.149 RESID 30 (C): 2.747 -0.049 ----- 3.287 1.560 0.788 RESID 31 (A): -3.829 -0.169 ----- 2.790 -1.811 -0.643 RESID 32 (A): -0.137 -0.408 ----- 1.619 -1.354 0.977 RESID 33 (A): -1.560 -0.197 ----- -0.591 -0.703 0.055 RESID 34 (F): -1.799 0.239 ----- -0.344 -2.022 0.376 RESID 35 (H): -5.672 0.242 ----- -0.105 1.362 -0.668 RESID 36 (W): 1.134 -0.046 ----- 0.583 -0.498 0.413 RESID 37 (R): -3.831 -0.083 ----- -1.123 -0.569 0.447 RESID 38 (C): 1.547 -0.309 ----- 2.681 2.571 -0.598 RESID 39 (H): 3.283 -0.331 ----- 1.766 3.080 -0.355 RESID 40 (F): 0.162 0.056 ----- -2.585 -2.284 -0.105 RESID 41 (P): ----- 0.022 ----- 0.194 -0.136 ----- RESID 42 (A): -2.033 0.196 ----- -1.136 -0.081 0.040 RESID 43 (G): 3.720 ----- ----- 0.270 ----- 0.365 RESID 44 (T): -4.145 -0.114 ----- -0.890 0.269 0.059 RESID 45 (S): 0.638 -0.328 ----- 0.471 0.046 0.158 RESID 46 (R): -1.019 0.812 ----- -0.038 1.889 0.077 RESID 47 (P): ----- -0.046 ----- 0.483 0.047 ----- RESID 48 (G): -2.275 ----- ----- -0.016 ----- -0.074 RESID 49 (T): -3.934 0.073 ----- -0.125 3.255 -0.078 RESID 50 (G): 0.462 ----- ----- 1.723 ----- 0.940 RESID 51 (L): -2.273 0.136 ----- 1.088 0.548 0.028 RESID 52 (R): -0.986 1.044 ----- -0.579 2.083 0.317 RESID 53 (C): -1.168 -1.372 ----- 0.076 0.114 0.371 RESID 54 (R): -0.989 -0.469 ----- 0.406 -0.620 1.507 RESID 55 (S): 3.591 -0.033 ----- 0.154 -0.695 0.171 RESID 56 (C): 2.188 -0.107 ----- 0.268 3.535 0.070 RESID 57 (S): 1.513 -0.065 ----- -0.514 0.398 -0.245 RESID 58 (G): -1.198 ----- ----- 0.187 ----- 0.393 RESID 59 (D): -3.030 -0.076 ----- 0.887 -0.427 -0.289 RESID 60 (V): -2.426 -0.208 ----- 0.089 0.188 -0.305 RESID 61 (T): -0.051 -0.196 ----- 0.626 0.811 0.013 RESID 62 (P): ----- -0.011 ----- -0.449 -0.070 ----- RESID 63 (A): -1.842 0.031 ----- -0.293 -1.308 0.122 RESID 64 (P): ----- -0.020 ----- -0.105 1.379 ----- RESID 65 (V): 0.348 -0.278 ----- -0.013 -0.133 0.085 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 59 Average Difference: 0.403 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 72 Average Difference: 0.035 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 64 Average Difference: -0.237 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 55 Average Difference: -0.284 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 59 Average Difference: -0.175 +/- 0.526 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 123.848 -0.160 RESID 2 (A): HA 4.298 4.298 4.170 0.128 RESID 2 (A): CA 52.710 52.710 52.646 0.064 RESID 2 (A): CB 19.235 19.235 17.944 1.291 RESID 2 (A): H 8.653 8.653 8.198 0.455 RESID 3 (M): N 119.289 119.289 116.407 2.882 RESID 3 (M): HA 4.426 4.426 4.749 -0.323 RESID 3 (M): CA 55.430 55.430 55.088 0.342 RESID 3 (M): CB 32.532 32.532 33.908 -1.376 RESID 3 (M): H 8.545 8.545 7.750 0.795 RESID 4 (E): N 122.149 122.149 121.033 1.116 RESID 4 (E): HA 4.244 4.244 4.460 -0.216 RESID 4 (E): CA 57.031 57.031 56.444 0.587 RESID 4 (E): CB 30.006 30.006 31.427 -1.421 RESID 4 (E): H 8.440 8.440 9.003 -0.563 RESID 5 (G): N 110.051 110.051 107.597 2.454 RESID 5 (G): CA 45.408 45.408 45.202 0.206 RESID 5 (G): H 8.500 8.500 7.825 0.675 RESID 6 (Q): N 119.509 119.509 117.264 2.245 RESID 6 (Q): HA 4.286 4.286 4.162 0.124 RESID 6 (Q): CA 56.000 56.000 56.272 -0.272 RESID 6 (Q): CB 29.208 29.208 27.843 1.365 RESID 6 (Q): H 8.242 8.242 8.320 -0.078 RESID 7 (Q): N 121.049 121.049 116.081 4.968 RESID 7 (Q): HA 4.261 4.261 4.445 -0.184 RESID 7 (Q): CA 56.104 56.104 55.339 0.765 RESID 7 (Q): CB 29.204 29.204 29.169 0.035 RESID 7 (Q): H 8.534 8.534 8.172 0.362 RESID 8 (N): N 119.289 119.289 119.029 0.260 RESID 8 (N): HA 4.645 4.645 4.527 0.118 RESID 8 (N): CA 53.107 53.107 54.448 -1.341 RESID 8 (N): CB 38.519 38.519 38.459 0.061 RESID 8 (N): H 8.486 8.486 8.227 0.259 RESID 9 (L): N 122.204 122.204 122.026 0.178 RESID 9 (L): HA 4.291 4.291 4.305 -0.014 RESID 9 (L): CA 54.716 54.716 54.810 -0.094 RESID 9 (L): CB 42.397 42.397 42.084 0.313 RESID 9 (L): H 8.145 8.145 7.776 0.369 RESID 10 (A): N 126.188 126.188 130.283 -4.095 RESID 10 (A): HA 4.532 4.532 4.487 0.045 RESID 10 (A): CA 50.337 50.337 50.058 0.279 RESID 10 (A): CB 17.793 17.793 18.646 -0.854 RESID 10 (A): H 8.324 8.324 8.170 0.154 RESID 11 (P): HA 4.364 4.364 4.410 -0.046 RESID 11 (P): CA 63.908 63.908 63.582 0.326 RESID 11 (P): CB 31.869 31.869 31.437 0.432 RESID 12 (G): N 108.951 108.951 111.294 -2.343 RESID 12 (G): CA 45.221 45.221 46.184 -0.963 RESID 12 (G): H 8.501 8.501 8.648 -0.147 RESID 13 (A): N 123.134 123.134 123.141 -0.007 RESID 13 (A): HA 4.234 4.234 4.785 -0.551 RESID 13 (A): CA 52.109 52.109 52.323 -0.214 RESID 13 (A): CB 19.525 19.525 20.802 -1.277 RESID 13 (A): H 7.957 7.957 8.026 -0.069 RESID 14 (R): N 116.759 116.759 117.937 -1.178 RESID 14 (R): HA 4.119 4.119 4.542 -0.423 RESID 14 (R): CA 53.810 53.810 54.193 -0.383 RESID 14 (R): CB 32.453 32.453 31.369 1.085 RESID 14 (R): H 7.990 7.990 8.182 -0.192 RESID 15 (C): N 123.688 123.688 121.710 1.978 RESID 15 (C): HA 4.017 4.017 4.590 -0.573 RESID 15 (C): CA 59.110 59.110 59.475 -0.365 RESID 15 (C): CB 31.057 31.057 26.447 4.610 RESID 15 (C): H 7.646 7.646 8.383 -0.737 RESID 16 (G): N 117.749 117.749 115.597 2.152 RESID 16 (G): CA 46.785 46.785 46.919 -0.134 RESID 16 (G): H 8.916 8.916 8.870 0.046 RESID 17 (V): N 122.602 122.602 119.102 3.500 RESID 17 (V): HA 4.014 4.014 3.874 0.140 RESID 17 (V): CA 65.031 65.031 64.426 0.605 RESID 17 (V): CB 32.840 32.840 31.906 0.934 RESID 17 (V): H 8.856 8.856 7.968 0.888 RESID 18 (C): N 115.430 115.430 117.272 -1.842 RESID 18 (C): HA 4.926 4.926 4.710 0.216 RESID 18 (C): CA 58.179 58.179 59.608 -1.429 RESID 18 (C): CB 31.611 31.611 30.025 1.586 RESID 18 (C): H 7.758 7.758 7.926 -0.168 RESID 19 (G): N 113.040 113.040 108.579 4.461 RESID 19 (G): CA 46.357 46.357 45.120 1.237 RESID 19 (G): H 8.029 8.029 8.707 -0.678 RESID 20 (D): N 123.399 123.399 121.008 2.391 RESID 20 (D): HA 5.007 5.007 4.902 0.105 RESID 20 (D): CA 53.514 53.514 53.528 -0.014 RESID 20 (D): CB 44.542 44.542 43.938 0.604 RESID 20 (D): H 8.722 8.722 7.496 1.226 RESID 21 (G): N 111.371 111.371 107.936 3.435 RESID 21 (G): CA 45.107 45.107 44.821 0.286 RESID 21 (G): H 8.667 8.667 8.593 0.074 RESID 22 (T): N 118.220 118.220 117.986 0.234 RESID 22 (T): HA 3.979 3.979 4.191 -0.212 RESID 22 (T): CA 64.367 64.367 63.563 0.804 RESID 22 (T): CB 67.783 67.783 69.031 -1.248 RESID 22 (T): H 8.784 8.784 7.726 1.058 RESID 23 (D): N 127.251 127.251 122.884 4.367 RESID 23 (D): HA 4.301 4.301 4.340 -0.039 RESID 23 (D): CA 55.427 55.427 55.111 0.316 RESID 23 (D): CB 39.039 39.039 39.850 -0.811 RESID 23 (D): H 9.376 9.376 8.860 0.516 RESID 24 (V): N 111.371 111.371 118.011 -6.640 RESID 24 (V): HA 3.560 3.560 4.368 -0.808 RESID 24 (V): CA 61.716 61.716 60.790 0.926 RESID 24 (V): CB 32.292 32.292 33.327 -1.035 RESID 24 (V): H 7.402 7.402 7.651 -0.249 RESID 25 (L): N 123.908 123.908 127.800 -3.892 RESID 25 (L): HA 4.339 4.339 4.488 -0.149 RESID 25 (L): CA 52.522 52.522 53.977 -1.455 RESID 25 (L): CB 42.442 42.442 42.769 -0.327 RESID 25 (L): H 8.328 8.328 8.601 -0.273 RESID 26 (R): N 116.626 116.626 119.973 -3.347 RESID 26 (R): HA 5.101 5.101 5.222 -0.121 RESID 26 (R): CA 52.655 52.655 53.379 -0.724 RESID 26 (R): CB 31.668 31.668 31.394 0.274 RESID 26 (R): H 7.877 7.877 8.103 -0.226 RESID 27 (C): N 126.328 126.328 122.779 3.549 RESID 27 (C): HA 4.315 4.315 4.828 -0.513 RESID 27 (C): CA 60.398 60.398 58.747 1.651 RESID 27 (C): CB 30.667 30.667 28.881 1.786 RESID 27 (C): H 9.182 9.182 8.405 0.777 RESID 28 (T): N 122.470 122.470 121.526 0.944 RESID 28 (T): HA 4.166 4.166 4.473 -0.307 RESID 28 (T): CA 64.686 64.686 63.799 0.887 RESID 28 (T): CB 69.846 69.846 69.004 0.842 RESID 28 (T): H 8.956 8.956 9.007 -0.051 RESID 29 (H): N 123.908 123.908 119.598 4.310 RESID 29 (H): HA 4.909 4.909 4.631 0.278 RESID 29 (H): CA 58.104 58.104 56.681 1.423 RESID 29 (H): CB 30.545 30.545 31.404 -0.859 RESID 29 (H): H 9.464 9.464 8.374 1.090 RESID 30 (C): N 119.946 119.946 115.130 4.816 RESID 30 (C): HA 4.811 4.811 4.762 0.049 RESID 30 (C): CA 59.090 59.090 56.749 2.341 RESID 30 (C): CB 32.898 32.898 30.625 2.272 RESID 30 (C): H 8.710 8.710 7.791 0.919 RESID 31 (A): N 120.477 120.477 124.843 -4.366 RESID 31 (A): HA 4.284 4.284 4.532 -0.248 RESID 31 (A): CA 54.490 54.490 51.923 2.567 RESID 31 (A): CB 17.418 17.418 18.844 -1.426 RESID 31 (A): H 7.626 7.626 8.350 -0.724 RESID 32 (A): N 125.524 125.524 125.590 -0.066 RESID 32 (A): HA 4.246 4.246 4.619 -0.373 RESID 32 (A): CA 53.840 53.840 52.460 1.380 RESID 32 (A): CB 20.334 20.334 21.783 -1.449 RESID 32 (A): H 9.152 9.152 8.443 0.709 RESID 33 (A): N 123.257 123.257 124.084 -0.827 RESID 33 (A): HA 5.410 5.410 5.667 -0.257 RESID 33 (A): CA 49.806 49.806 50.644 -0.838 RESID 33 (A): CB 19.628 19.628 20.654 -1.026 RESID 33 (A): H 8.490 8.490 8.579 -0.089 RESID 34 (F): N 118.220 118.220 119.988 -1.768 RESID 34 (F): HA 5.074 5.074 4.717 0.357 RESID 34 (F): CA 55.762 55.762 56.419 -0.657 RESID 34 (F): CB 39.222 39.222 40.684 -1.462 RESID 34 (F): H 8.948 8.948 8.529 0.419 RESID 35 (H): N 116.759 116.759 120.449 -3.690 RESID 35 (H): HA 4.886 4.886 4.866 0.020 RESID 35 (H): CA 56.138 56.138 54.572 1.566 RESID 35 (H): CB 32.023 32.023 31.531 0.492 RESID 35 (H): H 7.932 7.932 8.155 -0.223 RESID 36 (W): N 127.649 127.649 126.700 0.949 RESID 36 (W): HA 4.438 4.438 4.542 -0.104 RESID 36 (W): CA 62.373 62.373 61.977 0.397 RESID 36 (W): CB 29.324 29.324 29.862 -0.538 RESID 36 (W): H 9.421 9.421 9.169 0.252 RESID 37 (R): N 113.040 113.040 115.772 -2.732 RESID 37 (R): HA 4.404 4.404 4.443 -0.039 RESID 37 (R): CA 57.473 57.473 58.238 -0.765 RESID 37 (R): CB 29.167 29.167 29.699 -0.532 RESID 37 (R): H 9.075 9.075 8.618 0.457 RESID 38 (C): N 116.493 116.493 115.424 1.069 RESID 38 (C): HA 4.218 4.218 4.631 -0.413 RESID 38 (C): CA 62.459 62.459 59.345 3.114 RESID 38 (C): CB 29.676 29.676 27.376 2.300 RESID 38 (C): H 7.169 7.169 7.839 -0.670 RESID 39 (H): N 118.220 118.220 116.420 1.800 RESID 39 (H): HA 4.223 4.223 4.521 -0.298 RESID 39 (H): CA 58.476 58.476 56.972 1.504 RESID 39 (H): CB 35.340 35.340 32.166 3.174 RESID 39 (H): H 7.562 7.562 7.676 -0.114 RESID 40 (F): N 117.157 117.157 118.202 -1.045 RESID 40 (F): HA 4.783 4.783 4.690 0.093 RESID 40 (F): CA 52.659 52.659 55.221 -2.562 RESID 40 (F): CB 38.807 38.807 39.373 -0.566 RESID 40 (F): H 8.282 8.282 8.270 0.012 RESID 41 (P): HA 4.487 4.487 4.466 0.021 RESID 41 (P): CA 63.219 63.219 62.602 0.617 RESID 41 (P): CB 32.215 32.215 32.565 -0.350 RESID 42 (A): N 123.001 123.001 123.977 -0.976 RESID 42 (A): HA 4.358 4.358 4.174 0.184 RESID 42 (A): CA 53.013 53.013 53.872 -0.859 RESID 42 (A): CB 18.641 18.641 18.655 -0.014 RESID 42 (A): H 8.635 8.635 8.517 0.118 RESID 43 (G): N 108.291 108.291 104.893 3.398 RESID 43 (G): CA 45.466 45.466 45.029 0.437 RESID 43 (G): H 8.529 8.529 8.176 0.353 RESID 44 (T): N 113.961 113.961 119.453 -5.492 RESID 44 (T): HA 4.424 4.424 4.571 -0.147 RESID 44 (T): CA 62.074 62.074 61.932 0.142 RESID 44 (T): CB 70.259 70.259 70.044 0.215 RESID 44 (T): H 7.971 7.971 7.832 0.139 RESID 45 (S): N 120.467 120.467 121.602 -1.135 RESID 45 (S): HA 4.280 4.280 4.684 -0.404 RESID 45 (S): CA 58.274 58.274 57.828 0.446 RESID 45 (S): CB 63.906 63.906 64.002 -0.096 RESID 45 (S): H 8.644 8.644 8.677 -0.033 RESID 46 (R): N 124.196 124.196 125.280 -1.084 RESID 46 (R): HA 3.920 3.920 3.144 0.776 RESID 46 (R): CA 53.152 53.152 53.460 -0.308 RESID 46 (R): CB 29.902 29.902 28.104 1.798 RESID 46 (R): H 8.197 8.197 8.158 0.039 RESID 47 (P): HA 4.298 4.298 4.377 -0.079 RESID 47 (P): CA 62.818 62.818 62.201 0.617 RESID 47 (P): CB 32.186 32.186 32.542 -0.356 RESID 48 (G): N 108.071 108.071 110.039 -1.968 RESID 48 (G): CA 45.679 45.679 45.701 -0.022 RESID 48 (G): H 8.492 8.492 8.565 -0.073 RESID 49 (T): N 111.151 111.151 117.447 -6.296 RESID 49 (T): HA 4.377 4.377 4.350 0.027 RESID 49 (T): CA 60.690 60.690 61.344 -0.654 RESID 49 (T): CB 70.332 70.332 68.010 2.322 RESID 49 (T): H 7.669 7.669 7.697 -0.028 RESID 50 (G): N 110.491 110.491 110.015 0.476 RESID 50 (G): CA 46.181 46.181 44.424 1.757 RESID 50 (G): H 8.459 8.459 7.563 0.896 RESID 51 (L): N 121.407 121.407 121.942 -0.535 RESID 51 (L): HA 4.282 4.282 4.276 0.006 RESID 51 (L): CA 56.368 56.368 54.866 1.502 RESID 51 (L): CB 42.819 42.819 42.492 0.327 RESID 51 (L): H 8.248 8.248 8.123 0.125 RESID 52 (R): N 124.997 124.997 125.257 -0.260 RESID 52 (R): HA 5.847 5.847 4.886 0.961 RESID 52 (R): CA 54.131 54.131 54.828 -0.697 RESID 52 (R): CB 34.985 34.985 33.900 1.085 RESID 52 (R): H 8.639 8.639 8.406 0.233 RESID 53 (C): N 120.743 120.743 120.216 0.527 RESID 53 (C): HA 3.493 3.493 4.866 -1.373 RESID 53 (C): CA 57.204 57.204 56.579 0.625 RESID 53 (C): CB 30.779 30.779 30.775 0.004 RESID 53 (C): H 8.933 8.933 8.689 0.244 RESID 54 (R): N 121.407 121.407 119.604 1.803 RESID 54 (R): HA 3.810 3.810 4.009 -0.199 RESID 54 (R): CA 59.387 59.387 59.761 -0.374 RESID 54 (R): CB 28.883 28.883 29.467 -0.584 RESID 54 (R): H 10.380 10.380 8.785 1.595 RESID 55 (S): N 117.300 117.300 114.745 2.555 RESID 55 (S): HA 4.258 4.258 4.513 -0.255 RESID 55 (S): CA 61.216 61.216 60.968 0.249 RESID 55 (S): CB 62.830 62.830 63.065 -0.234 RESID 55 (S): H 8.228 8.228 8.058 0.170 RESID 56 (C): N 122.602 122.602 119.540 3.062 RESID 56 (C): HA 4.186 4.186 4.430 -0.244 RESID 56 (C): CA 61.242 61.242 61.198 0.044 RESID 56 (C): CB 29.916 29.916 26.540 3.376 RESID 56 (C): H 7.999 7.999 7.825 0.174 RESID 57 (S): N 115.430 115.430 114.296 1.134 RESID 57 (S): HA 4.266 4.266 4.530 -0.264 RESID 57 (S): CA 59.992 59.992 59.597 0.395 RESID 57 (S): CB 63.492 63.492 63.818 -0.326 RESID 57 (S): H 7.938 7.938 7.645 0.293 RESID 58 (G): N 109.391 109.391 111.061 -1.670 RESID 58 (G): CA 45.426 45.426 44.721 0.704 RESID 58 (G): H 8.013 8.013 7.382 0.631 RESID 59 (D): N 120.345 120.345 121.977 -1.632 RESID 59 (D): HA 4.591 4.591 4.529 0.062 RESID 59 (D): CA 54.292 54.292 54.582 -0.290 RESID 59 (D): CB 41.083 41.083 41.132 -0.049 RESID 59 (D): H 8.130 8.130 8.395 -0.265 RESID 60 (V): N 119.548 119.548 122.197 -2.649 RESID 60 (V): HA 4.158 4.158 4.205 -0.047 RESID 60 (V): CA 61.915 61.915 61.658 0.257 RESID 60 (V): CB 32.515 32.515 29.980 2.535 RESID 60 (V): H 8.072 8.072 7.822 0.250 RESID 61 (T): N 121.407 121.407 123.711 -2.304 RESID 61 (T): HA 4.509 4.509 4.347 0.162 RESID 61 (T): CA 59.848 59.848 61.684 -1.836 RESID 61 (T): CB 69.602 69.602 68.716 0.885 RESID 61 (T): H 8.335 8.335 7.714 0.621 RESID 62 (P): HA 4.362 4.362 4.432 -0.070 RESID 62 (P): CA 62.903 62.903 62.908 -0.005 RESID 62 (P): CB 31.949 31.949 32.455 -0.506 RESID 63 (A): N 125.923 125.923 127.378 -1.455 RESID 63 (A): HA 4.538 4.538 4.498 0.040 RESID 63 (A): CA 50.268 50.268 50.345 -0.077 RESID 63 (A): CB 17.700 17.700 18.911 -1.211 RESID 63 (A): H 8.368 8.368 8.206 0.162 RESID 64 (P): HA 4.410 4.410 4.329 0.081 RESID 64 (P): CA 62.897 62.897 63.291 -0.394 RESID 64 (P): CB 31.924 31.924 31.479 0.445 RESID 65 (V): N 120.526 120.526 122.422 -1.896 RESID 65 (V): HA 4.073 4.073 4.304 -0.231 RESID 65 (V): CA 62.326 62.326 61.730 0.596 RESID 65 (V): CB 32.080 32.080 33.611 -1.531 RESID 65 (V): H 8.270 8.270 8.279 -0.009 N HA C CA CB H RESID 3 (M): 2.882 -0.323 ----- 0.342 -1.376 0.795 RESID 4 (E): 1.116 -0.216 ----- 0.587 -1.421 -0.563 RESID 5 (G): 2.454 ----- ----- 0.206 ----- 0.675 RESID 6 (Q): 2.245 0.124 ----- -0.272 1.365 -0.078 RESID 7 (Q): 4.968 -0.184 ----- 0.765 0.035 0.362 RESID 8 (N): 0.260 0.118 ----- -1.341 0.061 0.259 RESID 9 (L): 0.178 -0.014 ----- -0.094 0.313 0.369 RESID 10 (A): -4.095 0.045 ----- 0.279 -0.854 0.154 RESID 11 (P): ----- -0.046 ----- 0.326 0.432 ----- RESID 12 (G): -2.343 ----- ----- -0.963 ----- -0.147 RESID 13 (A): -0.007 -0.551 ----- -0.214 -1.277 -0.069 RESID 14 (R): -1.178 -0.423 ----- -0.383 1.085 -0.192 RESID 15 (C): 1.978 -0.573 ----- -0.365 4.610 -0.737 RESID 16 (G): 2.152 ----- ----- -0.134 ----- 0.046 RESID 17 (V): 3.500 0.140 ----- 0.605 0.934 0.888 RESID 18 (C): -1.842 0.216 ----- -1.429 1.586 -0.168 RESID 19 (G): 4.461 ----- ----- 1.237 ----- -0.678 RESID 20 (D): 2.391 0.105 ----- -0.014 0.604 1.226 RESID 21 (G): 3.435 ----- ----- 0.286 ----- 0.074 RESID 22 (T): 0.234 -0.212 ----- 0.804 -1.248 1.058 RESID 23 (D): 4.367 -0.039 ----- 0.316 -0.811 0.516 RESID 24 (V): -6.640 -0.808 ----- 0.926 -1.035 -0.249 RESID 25 (L): -3.892 -0.149 ----- -1.455 -0.327 -0.273 RESID 26 (R): -3.347 -0.121 ----- -0.724 0.274 -0.226 RESID 27 (C): 3.549 -0.513 ----- 1.651 1.786 0.777 RESID 28 (T): 0.944 -0.307 ----- 0.887 0.842 -0.051 RESID 29 (H): 4.310 0.278 ----- 1.423 -0.859 1.090 RESID 30 (C): 4.816 0.049 ----- 2.341 2.272 0.919 RESID 31 (A): -4.366 -0.248 ----- 2.567 -1.426 -0.724 RESID 32 (A): -0.066 -0.373 ----- 1.380 -1.449 0.709 RESID 33 (A): -0.827 -0.257 ----- -0.838 -1.026 -0.089 RESID 34 (F): -1.768 0.357 ----- -0.657 -1.462 0.419 RESID 35 (H): -3.690 0.020 ----- 1.566 0.492 -0.223 RESID 36 (W): 0.949 -0.104 ----- 0.397 -0.538 0.252 RESID 37 (R): -2.732 -0.039 ----- -0.765 -0.532 0.457 RESID 38 (C): 1.069 -0.413 ----- 3.114 2.300 -0.670 RESID 39 (H): 1.800 -0.298 ----- 1.504 3.174 -0.114 RESID 40 (F): -1.045 0.093 ----- -2.562 -0.566 0.012 RESID 41 (P): ----- 0.021 ----- 0.617 -0.350 ----- RESID 42 (A): -0.976 0.184 ----- -0.859 -0.014 0.118 RESID 43 (G): 3.398 ----- ----- 0.437 ----- 0.353 RESID 44 (T): -5.492 -0.147 ----- 0.142 0.215 0.139 RESID 45 (S): -1.135 -0.404 ----- 0.446 -0.096 -0.033 RESID 46 (R): -1.084 0.776 ----- -0.308 1.798 0.039 RESID 47 (P): ----- -0.079 ----- 0.617 -0.356 ----- RESID 48 (G): -1.968 ----- ----- -0.022 ----- -0.073 RESID 49 (T): -6.296 0.027 ----- -0.654 2.322 -0.028 RESID 50 (G): 0.476 ----- ----- 1.757 ----- 0.896 RESID 51 (L): -0.535 0.006 ----- 1.502 0.327 0.125 RESID 52 (R): -0.260 0.961 ----- -0.697 1.085 0.233 RESID 53 (C): 0.527 -1.373 ----- 0.625 0.004 0.244 RESID 54 (R): 1.803 -0.199 ----- -0.374 -0.584 1.595 RESID 55 (S): 2.555 -0.255 ----- 0.249 -0.234 0.170 RESID 56 (C): 3.062 -0.244 ----- 0.044 3.376 0.174 RESID 57 (S): 1.134 -0.264 ----- 0.395 -0.326 0.293 RESID 58 (G): -1.670 ----- ----- 0.704 ----- 0.631 RESID 59 (D): -1.632 0.062 ----- -0.290 -0.049 -0.265 RESID 60 (V): -2.649 -0.047 ----- 0.257 2.535 0.250 RESID 61 (T): -2.304 0.162 ----- -1.836 0.885 0.621 RESID 62 (P): ----- -0.070 ----- -0.005 -0.506 ----- RESID 63 (A): -1.455 0.040 ----- -0.077 -1.211 0.162 RESID 64 (P): ----- 0.081 ----- -0.394 0.445 ----- RESID 65 (V): -1.896 -0.231 ----- 0.596 -1.531 -0.009 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 59 Average Difference: 0.006 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 72 Average Difference: 0.054 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 64 Average Difference: -0.222 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 55 Average Difference: -0.272 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 59 Average Difference: -0.202 +/- 0.490 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.657 2.031 RESID 2 (A): HA 4.298 4.298 3.999 0.299 RESID 2 (A): CA 52.710 52.710 52.158 0.552 RESID 2 (A): CB 19.235 19.235 18.019 1.216 RESID 2 (A): H 8.653 8.653 8.363 0.290 RESID 3 (M): N 119.289 119.289 119.668 -0.379 RESID 3 (M): HA 4.426 4.426 4.440 -0.014 RESID 3 (M): CA 55.430 55.430 55.273 0.157 RESID 3 (M): CB 32.532 32.532 31.879 0.653 RESID 3 (M): H 8.545 8.545 8.175 0.370 RESID 4 (E): N 122.149 122.149 121.544 0.605 RESID 4 (E): HA 4.244 4.244 4.483 -0.239 RESID 4 (E): CA 57.031 57.031 56.105 0.925 RESID 4 (E): CB 30.006 30.006 30.248 -0.242 RESID 4 (E): H 8.440 8.440 7.899 0.541 RESID 5 (G): N 110.051 110.051 113.473 -3.422 RESID 5 (G): CA 45.408 45.408 44.861 0.548 RESID 5 (G): H 8.500 8.500 8.593 -0.093 RESID 6 (Q): N 119.509 119.509 120.731 -1.222 RESID 6 (Q): HA 4.286 4.286 3.937 0.349 RESID 6 (Q): CA 56.000 56.000 56.108 -0.108 RESID 6 (Q): CB 29.208 29.208 27.221 1.987 RESID 6 (Q): H 8.242 8.242 8.479 -0.237 RESID 7 (Q): N 121.049 121.049 116.059 4.990 RESID 7 (Q): HA 4.261 4.261 4.135 0.126 RESID 7 (Q): CA 56.104 56.104 57.150 -1.046 RESID 7 (Q): CB 29.204 29.204 28.535 0.669 RESID 7 (Q): H 8.534 8.534 8.692 -0.158 RESID 8 (N): N 119.289 119.289 115.626 3.663 RESID 8 (N): HA 4.645 4.645 4.714 -0.069 RESID 8 (N): CA 53.107 53.107 52.817 0.290 RESID 8 (N): CB 38.519 38.519 38.080 0.439 RESID 8 (N): H 8.486 8.486 7.992 0.493 RESID 9 (L): N 122.204 122.204 122.960 -0.756 RESID 9 (L): HA 4.291 4.291 4.441 -0.150 RESID 9 (L): CA 54.716 54.716 54.516 0.200 RESID 9 (L): CB 42.397 42.397 42.976 -0.579 RESID 9 (L): H 8.145 8.145 7.303 0.842 RESID 10 (A): N 126.188 126.188 129.846 -3.658 RESID 10 (A): HA 4.532 4.532 4.648 -0.116 RESID 10 (A): CA 50.337 50.337 50.454 -0.117 RESID 10 (A): CB 17.793 17.793 18.200 -0.407 RESID 10 (A): H 8.324 8.324 8.262 0.062 RESID 11 (P): HA 4.364 4.364 4.422 -0.058 RESID 11 (P): CA 63.908 63.908 62.875 1.033 RESID 11 (P): CB 31.869 31.869 29.968 1.901 RESID 12 (G): N 108.951 108.951 110.806 -1.855 RESID 12 (G): CA 45.221 45.221 45.654 -0.433 RESID 12 (G): H 8.501 8.501 8.574 -0.073 RESID 13 (A): N 123.134 123.134 125.643 -2.509 RESID 13 (A): HA 4.234 4.234 4.681 -0.447 RESID 13 (A): CA 52.109 52.109 52.223 -0.114 RESID 13 (A): CB 19.525 19.525 20.669 -1.144 RESID 13 (A): H 7.957 7.957 7.970 -0.013 RESID 14 (R): N 116.759 116.759 122.386 -5.627 RESID 14 (R): HA 4.119 4.119 4.488 -0.369 RESID 14 (R): CA 53.810 53.810 55.691 -1.881 RESID 14 (R): CB 32.453 32.453 34.022 -1.569 RESID 14 (R): H 7.990 7.990 8.156 -0.166 RESID 15 (C): N 123.688 123.688 125.211 -1.523 RESID 15 (C): HA 4.017 4.017 4.728 -0.711 RESID 15 (C): CA 59.110 59.110 59.474 -0.364 RESID 15 (C): CB 31.057 31.057 28.052 3.005 RESID 15 (C): H 7.646 7.646 8.528 -0.882 RESID 16 (G): N 117.749 117.749 116.127 1.622 RESID 16 (G): CA 46.785 46.785 47.077 -0.292 RESID 16 (G): H 8.916 8.916 9.214 -0.298 RESID 17 (V): N 122.602 122.602 120.123 2.479 RESID 17 (V): HA 4.014 4.014 4.112 -0.098 RESID 17 (V): CA 65.031 65.031 64.440 0.591 RESID 17 (V): CB 32.840 32.840 32.156 0.684 RESID 17 (V): H 8.856 8.856 7.989 0.867 RESID 18 (C): N 115.430 115.430 117.291 -1.861 RESID 18 (C): HA 4.926 4.926 4.741 0.185 RESID 18 (C): CA 58.179 58.179 59.226 -1.047 RESID 18 (C): CB 31.611 31.611 30.063 1.548 RESID 18 (C): H 7.758 7.758 7.941 -0.183 RESID 19 (G): N 113.040 113.040 110.730 2.310 RESID 19 (G): CA 46.357 46.357 45.651 0.706 RESID 19 (G): H 8.029 8.029 8.675 -0.646 RESID 20 (D): N 123.399 123.399 118.462 4.937 RESID 20 (D): HA 5.007 5.007 4.807 0.200 RESID 20 (D): CA 53.514 53.514 52.845 0.669 RESID 20 (D): CB 44.542 44.542 44.011 0.531 RESID 20 (D): H 8.722 8.722 7.457 1.265 RESID 21 (G): N 111.371 111.371 108.866 2.505 RESID 21 (G): CA 45.107 45.107 44.303 0.804 RESID 21 (G): H 8.667 8.667 8.571 0.096 RESID 22 (T): N 118.220 118.220 119.009 -0.789 RESID 22 (T): HA 3.979 3.979 4.337 -0.358 RESID 22 (T): CA 64.367 64.367 63.372 0.995 RESID 22 (T): CB 67.783 67.783 69.471 -1.688 RESID 22 (T): H 8.784 8.784 8.760 0.024 RESID 23 (D): N 127.251 127.251 123.221 4.030 RESID 23 (D): HA 4.301 4.301 4.229 0.072 RESID 23 (D): CA 55.427 55.427 55.451 -0.024 RESID 23 (D): CB 39.039 39.039 39.948 -0.909 RESID 23 (D): H 9.376 9.376 8.880 0.496 RESID 24 (V): N 111.371 111.371 116.983 -5.612 RESID 24 (V): HA 3.560 3.560 3.659 -0.099 RESID 24 (V): CA 61.716 61.716 60.697 1.019 RESID 24 (V): CB 32.292 32.292 33.206 -0.915 RESID 24 (V): H 7.402 7.402 7.538 -0.136 RESID 25 (L): N 123.908 123.908 125.374 -1.466 RESID 25 (L): HA 4.339 4.339 4.488 -0.149 RESID 25 (L): CA 52.522 52.522 53.851 -1.329 RESID 25 (L): CB 42.442 42.442 42.956 -0.514 RESID 25 (L): H 8.328 8.328 7.853 0.475 RESID 26 (R): N 116.626 116.626 120.456 -3.830 RESID 26 (R): HA 5.101 5.101 5.121 -0.020 RESID 26 (R): CA 52.655 52.655 53.422 -0.767 RESID 26 (R): CB 31.668 31.668 30.686 0.982 RESID 26 (R): H 7.877 7.877 8.132 -0.255 RESID 27 (C): N 126.328 126.328 125.367 0.961 RESID 27 (C): HA 4.315 4.315 4.718 -0.403 RESID 27 (C): CA 60.398 60.398 59.423 0.975 RESID 27 (C): CB 30.667 30.667 28.093 2.574 RESID 27 (C): H 9.182 9.182 8.587 0.595 RESID 28 (T): N 122.470 122.470 122.081 0.389 RESID 28 (T): HA 4.166 4.166 4.304 -0.138 RESID 28 (T): CA 64.686 64.686 63.630 1.056 RESID 28 (T): CB 69.846 69.846 69.136 0.710 RESID 28 (T): H 8.956 8.956 8.922 0.034 RESID 29 (H): N 123.908 123.908 119.174 4.734 RESID 29 (H): HA 4.909 4.909 4.646 0.263 RESID 29 (H): CA 58.104 58.104 57.189 0.915 RESID 29 (H): CB 30.545 30.545 31.042 -0.497 RESID 29 (H): H 9.464 9.464 8.368 1.096 RESID 30 (C): N 119.946 119.946 115.077 4.869 RESID 30 (C): HA 4.811 4.811 4.771 0.040 RESID 30 (C): CA 59.090 59.090 56.679 2.411 RESID 30 (C): CB 32.898 32.898 30.438 2.460 RESID 30 (C): H 8.710 8.710 7.808 0.902 RESID 31 (A): N 120.477 120.477 124.704 -4.227 RESID 31 (A): HA 4.284 4.284 4.423 -0.139 RESID 31 (A): CA 54.490 54.490 51.775 2.715 RESID 31 (A): CB 17.418 17.418 19.189 -1.771 RESID 31 (A): H 7.626 7.626 8.386 -0.760 RESID 32 (A): N 125.524 125.524 126.188 -0.664 RESID 32 (A): HA 4.246 4.246 4.603 -0.357 RESID 32 (A): CA 53.840 53.840 52.593 1.247 RESID 32 (A): CB 20.334 20.334 21.212 -0.878 RESID 32 (A): H 9.152 9.152 8.322 0.830 RESID 33 (A): N 123.257 123.257 126.734 -3.477 RESID 33 (A): HA 5.410 5.410 5.752 -0.342 RESID 33 (A): CA 49.806 49.806 50.269 -0.463 RESID 33 (A): CB 19.628 19.628 20.104 -0.476 RESID 33 (A): H 8.490 8.490 8.468 0.022 RESID 34 (F): N 118.220 118.220 120.717 -2.497 RESID 34 (F): HA 5.074 5.074 4.856 0.218 RESID 34 (F): CA 55.762 55.762 55.813 -0.051 RESID 34 (F): CB 39.222 39.222 41.448 -2.226 RESID 34 (F): H 8.948 8.948 8.544 0.404 RESID 35 (H): N 116.759 116.759 122.509 -5.750 RESID 35 (H): HA 4.886 4.886 4.667 0.219 RESID 35 (H): CA 56.138 56.138 56.079 0.059 RESID 35 (H): CB 32.023 32.023 30.585 1.438 RESID 35 (H): H 7.932 7.932 8.626 -0.694 RESID 36 (W): N 127.649 127.649 127.006 0.643 RESID 36 (W): HA 4.438 4.438 4.481 -0.043 RESID 36 (W): CA 62.373 62.373 61.992 0.381 RESID 36 (W): CB 29.324 29.324 29.839 -0.515 RESID 36 (W): H 9.421 9.421 9.016 0.405 RESID 37 (R): N 113.040 113.040 116.883 -3.843 RESID 37 (R): HA 4.404 4.404 4.542 -0.138 RESID 37 (R): CA 57.473 57.473 58.690 -1.217 RESID 37 (R): CB 29.167 29.167 29.798 -0.631 RESID 37 (R): H 9.075 9.075 8.643 0.432 RESID 38 (C): N 116.493 116.493 115.759 0.734 RESID 38 (C): HA 4.218 4.218 4.461 -0.243 RESID 38 (C): CA 62.459 62.459 60.670 1.789 RESID 38 (C): CB 29.676 29.676 26.559 3.117 RESID 38 (C): H 7.169 7.169 7.967 -0.798 RESID 39 (H): N 118.220 118.220 116.503 1.717 RESID 39 (H): HA 4.223 4.223 4.387 -0.164 RESID 39 (H): CA 58.476 58.476 56.890 1.586 RESID 39 (H): CB 35.340 35.340 31.606 3.734 RESID 39 (H): H 7.562 7.562 7.744 -0.182 RESID 40 (F): N 117.157 117.157 118.769 -1.612 RESID 40 (F): HA 4.783 4.783 4.777 0.006 RESID 40 (F): CA 52.659 52.659 55.228 -2.569 RESID 40 (F): CB 38.807 38.807 38.519 0.288 RESID 40 (F): H 8.282 8.282 8.358 -0.076 RESID 41 (P): HA 4.487 4.487 4.447 0.040 RESID 41 (P): CA 63.219 63.219 63.033 0.186 RESID 41 (P): CB 32.215 32.215 32.263 -0.048 RESID 42 (A): N 123.001 123.001 123.072 -0.071 RESID 42 (A): HA 4.358 4.358 4.162 0.196 RESID 42 (A): CA 53.013 53.013 54.164 -1.151 RESID 42 (A): CB 18.641 18.641 18.631 0.010 RESID 42 (A): H 8.635 8.635 8.585 0.050 RESID 43 (G): N 108.291 108.291 104.619 3.672 RESID 43 (G): CA 45.466 45.466 44.918 0.548 RESID 43 (G): H 8.529 8.529 8.124 0.405 RESID 44 (T): N 113.961 113.961 117.741 -3.780 RESID 44 (T): HA 4.424 4.424 4.631 -0.207 RESID 44 (T): CA 62.074 62.074 61.706 0.368 RESID 44 (T): CB 70.259 70.259 70.476 -0.217 RESID 44 (T): H 7.971 7.971 7.937 0.034 RESID 45 (S): N 120.467 120.467 120.032 0.435 RESID 45 (S): HA 4.280 4.280 4.615 -0.335 RESID 45 (S): CA 58.274 58.274 57.694 0.580 RESID 45 (S): CB 63.906 63.906 64.130 -0.224 RESID 45 (S): H 8.644 8.644 8.739 -0.095 RESID 46 (R): N 124.196 124.196 125.905 -1.709 RESID 46 (R): HA 3.920 3.920 3.136 0.784 RESID 46 (R): CA 53.152 53.152 53.098 0.054 RESID 46 (R): CB 29.902 29.902 29.669 0.233 RESID 46 (R): H 8.197 8.197 8.183 0.014 RESID 47 (P): HA 4.298 4.298 4.417 -0.119 RESID 47 (P): CA 62.818 62.818 62.175 0.643 RESID 47 (P): CB 32.186 32.186 32.439 -0.253 RESID 48 (G): N 108.071 108.071 109.418 -1.347 RESID 48 (G): CA 45.679 45.679 45.571 0.108 RESID 48 (G): H 8.492 8.492 8.469 0.023 RESID 49 (T): N 111.151 111.151 114.047 -2.896 RESID 49 (T): HA 4.377 4.377 4.416 -0.039 RESID 49 (T): CA 60.690 60.690 61.751 -1.061 RESID 49 (T): CB 70.332 70.332 69.278 1.054 RESID 49 (T): H 7.669 7.669 7.821 -0.152 RESID 50 (G): N 110.491 110.491 108.799 1.692 RESID 50 (G): CA 46.181 46.181 44.936 1.245 RESID 50 (G): H 8.459 8.459 7.479 0.980 RESID 51 (L): N 121.407 121.407 123.993 -2.586 RESID 51 (L): HA 4.282 4.282 4.528 -0.246 RESID 51 (L): CA 56.368 56.368 53.956 2.412 RESID 51 (L): CB 42.819 42.819 42.821 -0.001 RESID 51 (L): H 8.248 8.248 7.897 0.351 RESID 52 (R): N 124.997 124.997 125.261 -0.264 RESID 52 (R): HA 5.847 5.847 4.904 0.943 RESID 52 (R): CA 54.131 54.131 54.950 -0.819 RESID 52 (R): CB 34.985 34.985 32.457 2.528 RESID 52 (R): H 8.639 8.639 8.643 -0.004 RESID 53 (C): N 120.743 120.743 122.813 -2.070 RESID 53 (C): HA 3.493 3.493 4.024 -0.531 RESID 53 (C): CA 57.204 57.204 57.551 -0.347 RESID 53 (C): CB 30.779 30.779 28.914 1.865 RESID 53 (C): H 8.933 8.933 8.588 0.345 RESID 54 (R): N 121.407 121.407 120.421 0.986 RESID 54 (R): HA 3.810 3.810 3.905 -0.095 RESID 54 (R): CA 59.387 59.387 59.693 -0.306 RESID 54 (R): CB 28.883 28.883 29.979 -1.096 RESID 54 (R): H 10.380 10.380 8.476 1.905 RESID 55 (S): N 117.300 117.300 114.384 2.916 RESID 55 (S): HA 4.258 4.258 4.350 -0.092 RESID 55 (S): CA 61.216 61.216 60.938 0.278 RESID 55 (S): CB 62.830 62.830 63.622 -0.792 RESID 55 (S): H 8.228 8.228 8.229 -0.001 RESID 56 (C): N 122.602 122.602 120.180 2.422 RESID 56 (C): HA 4.186 4.186 4.344 -0.158 RESID 56 (C): CA 61.242 61.242 60.561 0.681 RESID 56 (C): CB 29.916 29.916 26.140 3.776 RESID 56 (C): H 7.999 7.999 7.813 0.186 RESID 57 (S): N 115.430 115.430 114.090 1.340 RESID 57 (S): HA 4.266 4.266 4.516 -0.250 RESID 57 (S): CA 59.992 59.992 58.932 1.060 RESID 57 (S): CB 63.492 63.492 62.895 0.597 RESID 57 (S): H 7.938 7.938 7.843 0.095 RESID 58 (G): N 109.391 109.391 108.416 0.975 RESID 58 (G): CA 45.426 45.426 45.373 0.053 RESID 58 (G): H 8.013 8.013 7.359 0.654 RESID 59 (D): N 120.345 120.345 121.127 -0.782 RESID 59 (D): HA 4.591 4.591 4.819 -0.228 RESID 59 (D): CA 54.292 54.292 53.623 0.669 RESID 59 (D): CB 41.083 41.083 41.872 -0.789 RESID 59 (D): H 8.130 8.130 8.447 -0.317 RESID 60 (V): N 119.548 119.548 123.724 -4.176 RESID 60 (V): HA 4.158 4.158 4.214 -0.056 RESID 60 (V): CA 61.915 61.915 62.215 -0.300 RESID 60 (V): CB 32.515 32.515 31.471 1.044 RESID 60 (V): H 8.072 8.072 8.453 -0.381 RESID 61 (T): N 121.407 121.407 125.140 -3.733 RESID 61 (T): HA 4.509 4.509 4.475 0.034 RESID 61 (T): CA 59.848 59.848 60.915 -1.067 RESID 61 (T): CB 69.602 69.602 69.171 0.431 RESID 61 (T): H 8.335 8.335 8.264 0.071 RESID 62 (P): HA 4.362 4.362 4.404 -0.042 RESID 62 (P): CA 62.903 62.903 62.746 0.157 RESID 62 (P): CB 31.949 31.949 32.351 -0.402 RESID 63 (A): N 125.923 125.923 126.867 -0.944 RESID 63 (A): HA 4.538 4.538 4.463 0.075 RESID 63 (A): CA 50.268 50.268 50.710 -0.442 RESID 63 (A): CB 17.700 17.700 18.870 -1.170 RESID 63 (A): H 8.368 8.368 8.167 0.201 RESID 64 (P): HA 4.410 4.410 4.482 -0.072 RESID 64 (P): CA 62.897 62.897 62.867 0.029 RESID 64 (P): CB 31.924 31.924 32.449 -0.525 RESID 65 (V): N 120.526 120.526 119.287 1.239 RESID 65 (V): HA 4.073 4.073 4.303 -0.230 RESID 65 (V): CA 62.326 62.326 62.509 -0.183 RESID 65 (V): CB 32.080 32.080 32.391 -0.311 RESID 65 (V): H 8.270 8.270 8.236 0.034 N HA C CA CB H RESID 3 (M): -0.379 -0.014 ----- 0.157 0.653 0.370 RESID 4 (E): 0.605 -0.239 ----- 0.925 -0.242 0.541 RESID 5 (G): -3.422 ----- ----- 0.548 ----- -0.093 RESID 6 (Q): -1.222 0.349 ----- -0.108 1.987 -0.237 RESID 7 (Q): 4.990 0.126 ----- -1.046 0.669 -0.158 RESID 8 (N): 3.663 -0.069 ----- 0.290 0.439 0.493 RESID 9 (L): -0.756 -0.150 ----- 0.200 -0.579 0.842 RESID 10 (A): -3.658 -0.116 ----- -0.117 -0.407 0.062 RESID 11 (P): ----- -0.058 ----- 1.033 1.901 ----- RESID 12 (G): -1.855 ----- ----- -0.433 ----- -0.073 RESID 13 (A): -2.509 -0.447 ----- -0.114 -1.144 -0.013 RESID 14 (R): -5.627 -0.369 ----- -1.881 -1.569 -0.166 RESID 15 (C): -1.523 -0.711 ----- -0.364 3.005 -0.882 RESID 16 (G): 1.622 ----- ----- -0.292 ----- -0.298 RESID 17 (V): 2.479 -0.098 ----- 0.591 0.684 0.867 RESID 18 (C): -1.861 0.185 ----- -1.047 1.548 -0.183 RESID 19 (G): 2.310 ----- ----- 0.706 ----- -0.646 RESID 20 (D): 4.937 0.200 ----- 0.669 0.531 1.265 RESID 21 (G): 2.505 ----- ----- 0.804 ----- 0.096 RESID 22 (T): -0.789 -0.358 ----- 0.995 -1.688 0.024 RESID 23 (D): 4.030 0.072 ----- -0.024 -0.909 0.496 RESID 24 (V): -5.612 -0.099 ----- 1.019 -0.915 -0.136 RESID 25 (L): -1.466 -0.149 ----- -1.329 -0.514 0.475 RESID 26 (R): -3.830 -0.020 ----- -0.767 0.982 -0.255 RESID 27 (C): 0.961 -0.403 ----- 0.975 2.574 0.595 RESID 28 (T): 0.389 -0.138 ----- 1.056 0.710 0.034 RESID 29 (H): 4.734 0.263 ----- 0.915 -0.497 1.096 RESID 30 (C): 4.869 0.040 ----- 2.411 2.460 0.902 RESID 31 (A): -4.227 -0.139 ----- 2.715 -1.771 -0.760 RESID 32 (A): -0.664 -0.357 ----- 1.247 -0.878 0.830 RESID 33 (A): -3.477 -0.342 ----- -0.463 -0.476 0.022 RESID 34 (F): -2.497 0.218 ----- -0.051 -2.226 0.404 RESID 35 (H): -5.750 0.219 ----- 0.059 1.438 -0.694 RESID 36 (W): 0.643 -0.043 ----- 0.381 -0.515 0.405 RESID 37 (R): -3.843 -0.138 ----- -1.217 -0.631 0.432 RESID 38 (C): 0.734 -0.243 ----- 1.789 3.117 -0.798 RESID 39 (H): 1.717 -0.164 ----- 1.586 3.734 -0.182 RESID 40 (F): -1.612 0.006 ----- -2.569 0.288 -0.076 RESID 41 (P): ----- 0.040 ----- 0.186 -0.048 ----- RESID 42 (A): -0.071 0.196 ----- -1.151 0.010 0.050 RESID 43 (G): 3.672 ----- ----- 0.548 ----- 0.405 RESID 44 (T): -3.780 -0.207 ----- 0.368 -0.217 0.034 RESID 45 (S): 0.435 -0.335 ----- 0.580 -0.224 -0.095 RESID 46 (R): -1.709 0.784 ----- 0.054 0.233 0.014 RESID 47 (P): ----- -0.119 ----- 0.643 -0.253 ----- RESID 48 (G): -1.347 ----- ----- 0.108 ----- 0.023 RESID 49 (T): -2.896 -0.039 ----- -1.061 1.054 -0.152 RESID 50 (G): 1.692 ----- ----- 1.245 ----- 0.980 RESID 51 (L): -2.586 -0.246 ----- 2.412 -0.001 0.351 RESID 52 (R): -0.264 0.943 ----- -0.819 2.528 -0.004 RESID 53 (C): -2.070 -0.531 ----- -0.347 1.865 0.345 RESID 54 (R): 0.986 -0.095 ----- -0.306 -1.096 1.905 RESID 55 (S): 2.916 -0.092 ----- 0.278 -0.792 -0.001 RESID 56 (C): 2.422 -0.158 ----- 0.681 3.776 0.186 RESID 57 (S): 1.340 -0.250 ----- 1.060 0.597 0.095 RESID 58 (G): 0.975 ----- ----- 0.053 ----- 0.654 RESID 59 (D): -0.782 -0.228 ----- 0.669 -0.789 -0.317 RESID 60 (V): -4.176 -0.056 ----- -0.300 1.044 -0.381 RESID 61 (T): -3.733 0.034 ----- -1.067 0.431 0.071 RESID 62 (P): ----- -0.042 ----- 0.157 -0.402 ----- RESID 63 (A): -0.944 0.075 ----- -0.442 -1.170 0.201 RESID 64 (P): ----- -0.072 ----- 0.029 -0.525 ----- RESID 65 (V): 1.239 -0.230 ----- -0.183 -0.311 0.034 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 59 Average Difference: 0.374 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 72 Average Difference: 0.029 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 64 Average Difference: -0.206 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 55 Average Difference: -0.340 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 59 Average Difference: -0.157 +/- 0.516 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.612 -0.924 RESID 2 (A): HA 4.298 4.298 4.499 -0.201 RESID 2 (A): CA 52.710 52.710 51.883 0.827 RESID 2 (A): CB 19.235 19.235 19.097 0.138 RESID 2 (A): H 8.653 8.653 8.077 0.576 RESID 3 (M): N 119.289 119.289 123.981 -4.692 RESID 3 (M): HA 4.426 4.426 4.516 -0.090 RESID 3 (M): CA 55.430 55.430 55.559 -0.129 RESID 3 (M): CB 32.532 32.532 33.297 -0.765 RESID 3 (M): H 8.545 8.545 8.575 -0.030 RESID 4 (E): N 122.149 122.149 126.052 -3.903 RESID 4 (E): HA 4.244 4.244 4.452 -0.208 RESID 4 (E): CA 57.031 57.031 55.980 1.051 RESID 4 (E): CB 30.006 30.006 32.026 -2.021 RESID 4 (E): H 8.440 8.440 8.457 -0.017 RESID 5 (G): N 110.051 110.051 114.286 -4.235 RESID 5 (G): CA 45.408 45.408 45.154 0.254 RESID 5 (G): H 8.500 8.500 8.339 0.161 RESID 6 (Q): N 119.509 119.509 120.519 -1.010 RESID 6 (Q): HA 4.286 4.286 4.138 0.148 RESID 6 (Q): CA 56.000 56.000 56.225 -0.225 RESID 6 (Q): CB 29.208 29.208 28.820 0.388 RESID 6 (Q): H 8.242 8.242 8.662 -0.420 RESID 7 (Q): N 121.049 121.049 118.003 3.046 RESID 7 (Q): HA 4.261 4.261 4.483 -0.222 RESID 7 (Q): CA 56.104 56.104 54.688 1.415 RESID 7 (Q): CB 29.204 29.204 30.794 -1.590 RESID 7 (Q): H 8.534 8.534 7.762 0.772 RESID 8 (N): N 119.289 119.289 121.294 -2.005 RESID 8 (N): HA 4.645 4.645 4.903 -0.258 RESID 8 (N): CA 53.107 53.107 52.841 0.266 RESID 8 (N): CB 38.519 38.519 40.151 -1.632 RESID 8 (N): H 8.486 8.486 8.577 -0.091 RESID 9 (L): N 122.204 122.204 125.720 -3.516 RESID 9 (L): HA 4.291 4.291 4.448 -0.157 RESID 9 (L): CA 54.716 54.716 53.701 1.015 RESID 9 (L): CB 42.397 42.397 40.952 1.445 RESID 9 (L): H 8.145 8.145 8.566 -0.421 RESID 10 (A): N 126.188 126.188 129.459 -3.271 RESID 10 (A): HA 4.532 4.532 4.513 0.019 RESID 10 (A): CA 50.337 50.337 50.685 -0.348 RESID 10 (A): CB 17.793 17.793 18.944 -1.151 RESID 10 (A): H 8.324 8.324 8.237 0.087 RESID 11 (P): HA 4.364 4.364 4.324 0.040 RESID 11 (P): CA 63.908 63.908 63.044 0.864 RESID 11 (P): CB 31.869 31.869 32.334 -0.465 RESID 12 (G): N 108.951 108.951 106.227 2.724 RESID 12 (G): CA 45.221 45.221 44.252 0.970 RESID 12 (G): H 8.501 8.501 7.741 0.760 RESID 13 (A): N 123.134 123.134 125.193 -2.059 RESID 13 (A): HA 4.234 4.234 4.613 -0.379 RESID 13 (A): CA 52.109 52.109 51.239 0.870 RESID 13 (A): CB 19.525 19.525 18.947 0.578 RESID 13 (A): H 7.957 7.957 8.385 -0.428 RESID 14 (R): N 116.759 116.759 121.460 -4.701 RESID 14 (R): HA 4.119 4.119 4.561 -0.442 RESID 14 (R): CA 53.810 53.810 55.849 -2.039 RESID 14 (R): CB 32.453 32.453 33.928 -1.475 RESID 14 (R): H 7.990 7.990 7.848 0.142 RESID 15 (C): N 123.688 123.688 126.501 -2.813 RESID 15 (C): HA 4.017 4.017 4.740 -0.723 RESID 15 (C): CA 59.110 59.110 58.706 0.404 RESID 15 (C): CB 31.057 31.057 27.302 3.755 RESID 15 (C): H 7.646 7.646 8.701 -1.055 RESID 16 (G): N 117.749 117.749 116.583 1.166 RESID 16 (G): CA 46.785 46.785 47.115 -0.330 RESID 16 (G): H 8.916 8.916 9.134 -0.218 RESID 17 (V): N 122.602 122.602 120.128 2.474 RESID 17 (V): HA 4.014 4.014 3.878 0.136 RESID 17 (V): CA 65.031 65.031 64.499 0.532 RESID 17 (V): CB 32.840 32.840 32.245 0.595 RESID 17 (V): H 8.856 8.856 7.945 0.911 RESID 18 (C): N 115.430 115.430 117.163 -1.733 RESID 18 (C): HA 4.926 4.926 4.732 0.194 RESID 18 (C): CA 58.179 58.179 59.715 -1.536 RESID 18 (C): CB 31.611 31.611 30.566 1.045 RESID 18 (C): H 7.758 7.758 7.968 -0.210 RESID 19 (G): N 113.040 113.040 108.788 4.252 RESID 19 (G): CA 46.357 46.357 44.985 1.372 RESID 19 (G): H 8.029 8.029 8.664 -0.635 RESID 20 (D): N 123.399 123.399 120.716 2.683 RESID 20 (D): HA 5.007 5.007 4.872 0.135 RESID 20 (D): CA 53.514 53.514 53.561 -0.047 RESID 20 (D): CB 44.542 44.542 43.558 0.984 RESID 20 (D): H 8.722 8.722 7.633 1.089 RESID 21 (G): N 111.371 111.371 107.316 4.055 RESID 21 (G): CA 45.107 45.107 45.126 -0.019 RESID 21 (G): H 8.667 8.667 8.576 0.091 RESID 22 (T): N 118.220 118.220 118.275 -0.055 RESID 22 (T): HA 3.979 3.979 4.307 -0.328 RESID 22 (T): CA 64.367 64.367 63.828 0.539 RESID 22 (T): CB 67.783 67.783 68.891 -1.108 RESID 22 (T): H 8.784 8.784 7.752 1.032 RESID 23 (D): N 127.251 127.251 121.280 5.971 RESID 23 (D): HA 4.301 4.301 4.255 0.046 RESID 23 (D): CA 55.427 55.427 54.879 0.548 RESID 23 (D): CB 39.039 39.039 39.314 -0.275 RESID 23 (D): H 9.376 9.376 8.798 0.578 RESID 24 (V): N 111.371 111.371 118.545 -7.174 RESID 24 (V): HA 3.560 3.560 4.333 -0.773 RESID 24 (V): CA 61.716 61.716 61.476 0.240 RESID 24 (V): CB 32.292 32.292 33.113 -0.821 RESID 24 (V): H 7.402 7.402 7.569 -0.167 RESID 25 (L): N 123.908 123.908 127.868 -3.960 RESID 25 (L): HA 4.339 4.339 4.602 -0.263 RESID 25 (L): CA 52.522 52.522 53.620 -1.098 RESID 25 (L): CB 42.442 42.442 43.729 -1.287 RESID 25 (L): H 8.328 8.328 8.665 -0.337 RESID 26 (R): N 116.626 116.626 118.924 -2.298 RESID 26 (R): HA 5.101 5.101 5.404 -0.303 RESID 26 (R): CA 52.655 52.655 53.098 -0.443 RESID 26 (R): CB 31.668 31.668 31.648 0.020 RESID 26 (R): H 7.877 7.877 8.250 -0.373 RESID 27 (C): N 126.328 126.328 123.309 3.019 RESID 27 (C): HA 4.315 4.315 4.731 -0.416 RESID 27 (C): CA 60.398 60.398 59.158 1.240 RESID 27 (C): CB 30.667 30.667 28.479 2.188 RESID 27 (C): H 9.182 9.182 8.476 0.706 RESID 28 (T): N 122.470 122.470 121.581 0.889 RESID 28 (T): HA 4.166 4.166 4.404 -0.238 RESID 28 (T): CA 64.686 64.686 63.946 0.740 RESID 28 (T): CB 69.846 69.846 69.086 0.760 RESID 28 (T): H 8.956 8.956 9.083 -0.127 RESID 29 (H): N 123.908 123.908 119.414 4.494 RESID 29 (H): HA 4.909 4.909 4.717 0.192 RESID 29 (H): CA 58.104 58.104 56.638 1.466 RESID 29 (H): CB 30.545 30.545 30.876 -0.331 RESID 29 (H): H 9.464 9.464 8.698 0.766 RESID 30 (C): N 119.946 119.946 115.126 4.820 RESID 30 (C): HA 4.811 4.811 4.780 0.031 RESID 30 (C): CA 59.090 59.090 56.801 2.289 RESID 30 (C): CB 32.898 32.898 30.466 2.432 RESID 30 (C): H 8.710 8.710 7.490 1.220 RESID 31 (A): N 120.477 120.477 124.602 -4.125 RESID 31 (A): HA 4.284 4.284 4.414 -0.130 RESID 31 (A): CA 54.490 54.490 51.723 2.767 RESID 31 (A): CB 17.418 17.418 19.304 -1.886 RESID 31 (A): H 7.626 7.626 8.362 -0.736 RESID 32 (A): N 125.524 125.524 126.150 -0.626 RESID 32 (A): HA 4.246 4.246 4.568 -0.322 RESID 32 (A): CA 53.840 53.840 52.345 1.495 RESID 32 (A): CB 20.334 20.334 21.914 -1.580 RESID 32 (A): H 9.152 9.152 8.224 0.928 RESID 33 (A): N 123.257 123.257 126.263 -3.006 RESID 33 (A): HA 5.410 5.410 5.837 -0.427 RESID 33 (A): CA 49.806 49.806 49.858 -0.052 RESID 33 (A): CB 19.628 19.628 20.917 -1.289 RESID 33 (A): H 8.490 8.490 8.672 -0.182 RESID 34 (F): N 118.220 118.220 119.402 -1.182 RESID 34 (F): HA 5.074 5.074 4.824 0.250 RESID 34 (F): CA 55.762 55.762 56.671 -0.909 RESID 34 (F): CB 39.222 39.222 40.874 -1.652 RESID 34 (F): H 8.948 8.948 8.395 0.553 RESID 35 (H): N 116.759 116.759 120.989 -4.230 RESID 35 (H): HA 4.886 4.886 4.890 -0.004 RESID 35 (H): CA 56.138 56.138 54.792 1.346 RESID 35 (H): CB 32.023 32.023 31.372 0.651 RESID 35 (H): H 7.932 7.932 8.159 -0.227 RESID 36 (W): N 127.649 127.649 127.377 0.272 RESID 36 (W): HA 4.438 4.438 4.687 -0.249 RESID 36 (W): CA 62.373 62.373 62.339 0.034 RESID 36 (W): CB 29.324 29.324 29.910 -0.586 RESID 36 (W): H 9.421 9.421 9.086 0.335 RESID 37 (R): N 113.040 113.040 115.443 -2.403 RESID 37 (R): HA 4.404 4.404 4.171 0.233 RESID 37 (R): CA 57.473 57.473 58.735 -1.262 RESID 37 (R): CB 29.167 29.167 29.674 -0.507 RESID 37 (R): H 9.075 9.075 8.465 0.610 RESID 38 (C): N 116.493 116.493 115.448 1.045 RESID 38 (C): HA 4.218 4.218 4.529 -0.311 RESID 38 (C): CA 62.459 62.459 60.608 1.851 RESID 38 (C): CB 29.676 29.676 26.792 2.884 RESID 38 (C): H 7.169 7.169 8.032 -0.863 RESID 39 (H): N 118.220 118.220 116.718 1.502 RESID 39 (H): HA 4.223 4.223 4.235 -0.012 RESID 39 (H): CA 58.476 58.476 57.549 0.927 RESID 39 (H): CB 35.340 35.340 31.147 4.193 RESID 39 (H): H 7.562 7.562 7.641 -0.079 RESID 40 (F): N 117.157 117.157 116.490 0.667 RESID 40 (F): HA 4.783 4.783 4.851 -0.068 RESID 40 (F): CA 52.659 52.659 54.951 -2.292 RESID 40 (F): CB 38.807 38.807 38.751 0.056 RESID 40 (F): H 8.282 8.282 8.133 0.149 RESID 41 (P): HA 4.487 4.487 4.560 -0.073 RESID 41 (P): CA 63.219 63.219 63.654 -0.435 RESID 41 (P): CB 32.215 32.215 31.553 0.662 RESID 42 (A): N 123.001 123.001 120.853 2.148 RESID 42 (A): HA 4.358 4.358 4.381 -0.023 RESID 42 (A): CA 53.013 53.013 51.858 1.155 RESID 42 (A): CB 18.641 18.641 18.737 -0.096 RESID 42 (A): H 8.635 8.635 8.200 0.435 RESID 43 (G): N 108.291 108.291 107.373 0.918 RESID 43 (G): CA 45.466 45.466 44.864 0.602 RESID 43 (G): H 8.529 8.529 7.989 0.540 RESID 44 (T): N 113.961 113.961 116.441 -2.480 RESID 44 (T): HA 4.424 4.424 4.277 0.147 RESID 44 (T): CA 62.074 62.074 63.242 -1.168 RESID 44 (T): CB 70.259 70.259 69.498 0.761 RESID 44 (T): H 7.971 7.971 7.948 0.023 RESID 45 (S): N 120.467 120.467 118.319 2.148 RESID 45 (S): HA 4.280 4.280 4.692 -0.412 RESID 45 (S): CA 58.274 58.274 57.213 1.061 RESID 45 (S): CB 63.906 63.906 64.057 -0.151 RESID 45 (S): H 8.644 8.644 8.449 0.195 RESID 46 (R): N 124.196 124.196 127.404 -3.208 RESID 46 (R): HA 3.920 3.920 3.249 0.671 RESID 46 (R): CA 53.152 53.152 53.634 -0.482 RESID 46 (R): CB 29.902 29.902 29.437 0.465 RESID 46 (R): H 8.197 8.197 8.281 -0.084 RESID 47 (P): HA 4.298 4.298 4.447 -0.149 RESID 47 (P): CA 62.818 62.818 62.171 0.647 RESID 47 (P): CB 32.186 32.186 32.619 -0.433 RESID 48 (G): N 108.071 108.071 109.672 -1.601 RESID 48 (G): CA 45.679 45.679 45.739 -0.060 RESID 48 (G): H 8.492 8.492 8.588 -0.096 RESID 49 (T): N 111.151 111.151 113.259 -2.108 RESID 49 (T): HA 4.377 4.377 4.359 0.018 RESID 49 (T): CA 60.690 60.690 60.620 0.070 RESID 49 (T): CB 70.332 70.332 68.470 1.862 RESID 49 (T): H 7.669 7.669 7.669 -0.000 RESID 50 (G): N 110.491 110.491 108.489 2.002 RESID 50 (G): CA 46.181 46.181 44.495 1.686 RESID 50 (G): H 8.459 8.459 7.194 1.265 RESID 51 (L): N 121.407 121.407 123.192 -1.785 RESID 51 (L): HA 4.282 4.282 4.422 -0.140 RESID 51 (L): CA 56.368 56.368 54.717 1.651 RESID 51 (L): CB 42.819 42.819 42.656 0.163 RESID 51 (L): H 8.248 8.248 8.382 -0.134 RESID 52 (R): N 124.997 124.997 125.559 -0.562 RESID 52 (R): HA 5.847 5.847 4.829 1.018 RESID 52 (R): CA 54.131 54.131 55.129 -0.998 RESID 52 (R): CB 34.985 34.985 32.840 2.145 RESID 52 (R): H 8.639 8.639 8.561 0.078 RESID 53 (C): N 120.743 120.743 121.903 -1.160 RESID 53 (C): HA 3.493 3.493 4.716 -1.223 RESID 53 (C): CA 57.204 57.204 56.857 0.347 RESID 53 (C): CB 30.779 30.779 29.951 0.828 RESID 53 (C): H 8.933 8.933 8.534 0.399 RESID 54 (R): N 121.407 121.407 119.681 1.726 RESID 54 (R): HA 3.810 3.810 3.993 -0.183 RESID 54 (R): CA 59.387 59.387 59.646 -0.259 RESID 54 (R): CB 28.883 28.883 29.645 -0.762 RESID 54 (R): H 10.380 10.380 8.740 1.640 RESID 55 (S): N 117.300 117.300 115.175 2.125 RESID 55 (S): HA 4.258 4.258 4.283 -0.025 RESID 55 (S): CA 61.216 61.216 61.172 0.044 RESID 55 (S): CB 62.830 62.830 63.119 -0.289 RESID 55 (S): H 8.228 8.228 8.049 0.179 RESID 56 (C): N 122.602 122.602 120.152 2.450 RESID 56 (C): HA 4.186 4.186 4.331 -0.145 RESID 56 (C): CA 61.242 61.242 60.827 0.415 RESID 56 (C): CB 29.916 29.916 26.312 3.604 RESID 56 (C): H 7.999 7.999 8.034 -0.035 RESID 57 (S): N 115.430 115.430 114.526 0.904 RESID 57 (S): HA 4.266 4.266 4.524 -0.258 RESID 57 (S): CA 59.992 59.992 59.702 0.290 RESID 57 (S): CB 63.492 63.492 63.981 -0.489 RESID 57 (S): H 7.938 7.938 7.944 -0.006 RESID 58 (G): N 109.391 109.391 110.506 -1.115 RESID 58 (G): CA 45.426 45.426 44.497 0.929 RESID 58 (G): H 8.013 8.013 7.462 0.551 RESID 59 (D): N 120.345 120.345 125.108 -4.763 RESID 59 (D): HA 4.591 4.591 4.651 -0.060 RESID 59 (D): CA 54.292 54.292 53.435 0.857 RESID 59 (D): CB 41.083 41.083 42.115 -1.032 RESID 59 (D): H 8.130 8.130 7.960 0.170 RESID 60 (V): N 119.548 119.548 120.708 -1.160 RESID 60 (V): HA 4.158 4.158 4.268 -0.110 RESID 60 (V): CA 61.915 61.915 61.748 0.167 RESID 60 (V): CB 32.515 32.515 32.877 -0.362 RESID 60 (V): H 8.072 8.072 8.326 -0.254 RESID 61 (T): N 121.407 121.407 120.503 0.904 RESID 61 (T): HA 4.509 4.509 4.614 -0.105 RESID 61 (T): CA 59.848 59.848 60.108 -0.260 RESID 61 (T): CB 69.602 69.602 68.699 0.903 RESID 61 (T): H 8.335 8.335 8.353 -0.018 RESID 62 (P): HA 4.362 4.362 4.437 -0.075 RESID 62 (P): CA 62.903 62.903 63.023 -0.120 RESID 62 (P): CB 31.949 31.949 32.269 -0.320 RESID 63 (A): N 125.923 125.923 128.368 -2.445 RESID 63 (A): HA 4.538 4.538 4.515 0.023 RESID 63 (A): CA 50.268 50.268 50.387 -0.119 RESID 63 (A): CB 17.700 17.700 19.176 -1.476 RESID 63 (A): H 8.368 8.368 8.297 0.071 RESID 64 (P): HA 4.410 4.410 4.466 -0.056 RESID 64 (P): CA 62.897 62.897 62.723 0.174 RESID 64 (P): CB 31.924 31.924 29.989 1.935 RESID 65 (V): N 120.526 120.526 121.425 -0.899 RESID 65 (V): HA 4.073 4.073 4.082 -0.009 RESID 65 (V): CA 62.326 62.326 62.508 -0.182 RESID 65 (V): CB 32.080 32.080 31.998 0.082 RESID 65 (V): H 8.270 8.270 7.739 0.531 N HA C CA CB H RESID 3 (M): -4.692 -0.090 ----- -0.129 -0.765 -0.030 RESID 4 (E): -3.903 -0.208 ----- 1.051 -2.021 -0.017 RESID 5 (G): -4.235 ----- ----- 0.254 ----- 0.161 RESID 6 (Q): -1.010 0.148 ----- -0.225 0.388 -0.420 RESID 7 (Q): 3.046 -0.222 ----- 1.415 -1.590 0.772 RESID 8 (N): -2.005 -0.258 ----- 0.266 -1.632 -0.091 RESID 9 (L): -3.516 -0.157 ----- 1.015 1.445 -0.421 RESID 10 (A): -3.271 0.019 ----- -0.348 -1.151 0.087 RESID 11 (P): ----- 0.040 ----- 0.864 -0.465 ----- RESID 12 (G): 2.724 ----- ----- 0.970 ----- 0.760 RESID 13 (A): -2.059 -0.379 ----- 0.870 0.578 -0.428 RESID 14 (R): -4.701 -0.442 ----- -2.039 -1.475 0.142 RESID 15 (C): -2.813 -0.723 ----- 0.404 3.755 -1.055 RESID 16 (G): 1.166 ----- ----- -0.330 ----- -0.218 RESID 17 (V): 2.474 0.136 ----- 0.532 0.595 0.911 RESID 18 (C): -1.733 0.194 ----- -1.536 1.045 -0.210 RESID 19 (G): 4.252 ----- ----- 1.372 ----- -0.635 RESID 20 (D): 2.683 0.135 ----- -0.047 0.984 1.089 RESID 21 (G): 4.055 ----- ----- -0.019 ----- 0.091 RESID 22 (T): -0.055 -0.328 ----- 0.539 -1.108 1.032 RESID 23 (D): 5.971 0.046 ----- 0.548 -0.275 0.578 RESID 24 (V): -7.174 -0.773 ----- 0.240 -0.821 -0.167 RESID 25 (L): -3.960 -0.263 ----- -1.098 -1.287 -0.337 RESID 26 (R): -2.298 -0.303 ----- -0.443 0.020 -0.373 RESID 27 (C): 3.019 -0.416 ----- 1.240 2.188 0.706 RESID 28 (T): 0.889 -0.238 ----- 0.740 0.760 -0.127 RESID 29 (H): 4.494 0.192 ----- 1.466 -0.331 0.766 RESID 30 (C): 4.820 0.031 ----- 2.289 2.432 1.220 RESID 31 (A): -4.125 -0.130 ----- 2.767 -1.886 -0.736 RESID 32 (A): -0.626 -0.322 ----- 1.495 -1.580 0.928 RESID 33 (A): -3.006 -0.427 ----- -0.052 -1.289 -0.182 RESID 34 (F): -1.182 0.250 ----- -0.909 -1.652 0.553 RESID 35 (H): -4.230 -0.004 ----- 1.346 0.651 -0.227 RESID 36 (W): 0.272 -0.249 ----- 0.034 -0.586 0.335 RESID 37 (R): -2.403 0.233 ----- -1.262 -0.507 0.610 RESID 38 (C): 1.045 -0.311 ----- 1.851 2.884 -0.863 RESID 39 (H): 1.502 -0.012 ----- 0.927 4.193 -0.079 RESID 40 (F): 0.667 -0.068 ----- -2.292 0.056 0.149 RESID 41 (P): ----- -0.073 ----- -0.435 0.662 ----- RESID 42 (A): 2.148 -0.023 ----- 1.155 -0.096 0.435 RESID 43 (G): 0.918 ----- ----- 0.602 ----- 0.540 RESID 44 (T): -2.480 0.147 ----- -1.168 0.761 0.023 RESID 45 (S): 2.148 -0.412 ----- 1.061 -0.151 0.195 RESID 46 (R): -3.208 0.671 ----- -0.482 0.465 -0.084 RESID 47 (P): ----- -0.149 ----- 0.647 -0.433 ----- RESID 48 (G): -1.601 ----- ----- -0.060 ----- -0.096 RESID 49 (T): -2.108 0.018 ----- 0.070 1.862 -0.000 RESID 50 (G): 2.002 ----- ----- 1.686 ----- 1.265 RESID 51 (L): -1.785 -0.140 ----- 1.651 0.163 -0.134 RESID 52 (R): -0.562 1.018 ----- -0.998 2.145 0.078 RESID 53 (C): -1.160 -1.223 ----- 0.347 0.828 0.399 RESID 54 (R): 1.726 -0.183 ----- -0.259 -0.762 1.640 RESID 55 (S): 2.125 -0.025 ----- 0.044 -0.289 0.179 RESID 56 (C): 2.450 -0.145 ----- 0.415 3.604 -0.035 RESID 57 (S): 0.904 -0.258 ----- 0.290 -0.489 -0.006 RESID 58 (G): -1.115 ----- ----- 0.929 ----- 0.551 RESID 59 (D): -4.763 -0.060 ----- 0.857 -1.032 0.170 RESID 60 (V): -1.160 -0.110 ----- 0.167 -0.362 -0.254 RESID 61 (T): 0.904 -0.105 ----- -0.260 0.903 -0.018 RESID 62 (P): ----- -0.075 ----- -0.120 -0.320 ----- RESID 63 (A): -2.445 0.023 ----- -0.119 -1.476 0.071 RESID 64 (P): ----- -0.056 ----- 0.174 1.935 ----- RESID 65 (V): -0.899 -0.009 ----- -0.182 0.082 0.531 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 59 Average Difference: 0.488 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 72 Average Difference: 0.058 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 64 Average Difference: -0.322 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 55 Average Difference: -0.176 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 59 Average Difference: -0.175 +/- 0.541 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.503 2.185 RESID 2 (A): HA 4.298 4.298 4.513 -0.215 RESID 2 (A): CA 52.710 52.710 52.666 0.044 RESID 2 (A): CB 19.235 19.235 19.181 0.054 RESID 2 (A): H 8.653 8.653 8.187 0.466 RESID 3 (M): N 119.289 119.289 118.672 0.617 RESID 3 (M): HA 4.426 4.426 4.543 -0.117 RESID 3 (M): CA 55.430 55.430 54.988 0.442 RESID 3 (M): CB 32.532 32.532 31.716 0.816 RESID 3 (M): H 8.545 8.545 7.725 0.820 RESID 4 (E): N 122.149 122.149 127.016 -4.867 RESID 4 (E): HA 4.244 4.244 4.411 -0.167 RESID 4 (E): CA 57.031 57.031 56.761 0.270 RESID 4 (E): CB 30.006 30.006 30.573 -0.567 RESID 4 (E): H 8.440 8.440 8.778 -0.338 RESID 5 (G): N 110.051 110.051 107.766 2.285 RESID 5 (G): CA 45.408 45.408 45.036 0.372 RESID 5 (G): H 8.500 8.500 7.524 0.976 RESID 6 (Q): N 119.509 119.509 121.516 -2.007 RESID 6 (Q): HA 4.286 4.286 4.137 0.149 RESID 6 (Q): CA 56.000 56.000 58.010 -2.010 RESID 6 (Q): CB 29.208 29.208 28.682 0.526 RESID 6 (Q): H 8.242 8.242 8.722 -0.480 RESID 7 (Q): N 121.049 121.049 114.818 6.231 RESID 7 (Q): HA 4.261 4.261 4.259 0.002 RESID 7 (Q): CA 56.104 56.104 56.351 -0.247 RESID 7 (Q): CB 29.204 29.204 27.853 1.351 RESID 7 (Q): H 8.534 8.534 8.313 0.221 RESID 8 (N): N 119.289 119.289 117.563 1.726 RESID 8 (N): HA 4.645 4.645 4.784 -0.139 RESID 8 (N): CA 53.107 53.107 52.870 0.236 RESID 8 (N): CB 38.519 38.519 38.865 -0.346 RESID 8 (N): H 8.486 8.486 7.652 0.834 RESID 9 (L): N 122.204 122.204 123.202 -0.998 RESID 9 (L): HA 4.291 4.291 4.341 -0.050 RESID 9 (L): CA 54.716 54.716 54.920 -0.204 RESID 9 (L): CB 42.397 42.397 40.822 1.575 RESID 9 (L): H 8.145 8.145 7.404 0.741 RESID 10 (A): N 126.188 126.188 131.606 -5.418 RESID 10 (A): HA 4.532 4.532 4.576 -0.044 RESID 10 (A): CA 50.337 50.337 50.498 -0.161 RESID 10 (A): CB 17.793 17.793 18.891 -1.098 RESID 10 (A): H 8.324 8.324 8.412 -0.088 RESID 11 (P): HA 4.364 4.364 4.437 -0.073 RESID 11 (P): CA 63.908 63.908 62.874 1.034 RESID 11 (P): CB 31.869 31.869 30.122 1.747 RESID 12 (G): N 108.951 108.951 108.748 0.203 RESID 12 (G): CA 45.221 45.221 45.708 -0.487 RESID 12 (G): H 8.501 8.501 8.363 0.138 RESID 13 (A): N 123.134 123.134 122.476 0.658 RESID 13 (A): HA 4.234 4.234 4.555 -0.321 RESID 13 (A): CA 52.109 52.109 51.254 0.855 RESID 13 (A): CB 19.525 19.525 18.655 0.870 RESID 13 (A): H 7.957 7.957 7.987 -0.030 RESID 14 (R): N 116.759 116.759 121.590 -4.831 RESID 14 (R): HA 4.119 4.119 4.528 -0.409 RESID 14 (R): CA 53.810 53.810 56.172 -2.362 RESID 14 (R): CB 32.453 32.453 33.099 -0.646 RESID 14 (R): H 7.990 7.990 8.152 -0.162 RESID 15 (C): N 123.688 123.688 126.846 -3.158 RESID 15 (C): HA 4.017 4.017 4.676 -0.659 RESID 15 (C): CA 59.110 59.110 58.189 0.921 RESID 15 (C): CB 31.057 31.057 28.409 2.648 RESID 15 (C): H 7.646 7.646 8.798 -1.152 RESID 16 (G): N 117.749 117.749 116.656 1.093 RESID 16 (G): CA 46.785 46.785 47.143 -0.358 RESID 16 (G): H 8.916 8.916 9.097 -0.181 RESID 17 (V): N 122.602 122.602 120.003 2.599 RESID 17 (V): HA 4.014 4.014 4.077 -0.063 RESID 17 (V): CA 65.031 65.031 64.299 0.732 RESID 17 (V): CB 32.840 32.840 32.138 0.702 RESID 17 (V): H 8.856 8.856 7.854 1.002 RESID 18 (C): N 115.430 115.430 117.361 -1.931 RESID 18 (C): HA 4.926 4.926 4.690 0.236 RESID 18 (C): CA 58.179 58.179 59.716 -1.537 RESID 18 (C): CB 31.611 31.611 30.284 1.327 RESID 18 (C): H 7.758 7.758 7.944 -0.186 RESID 19 (G): N 113.040 113.040 108.906 4.134 RESID 19 (G): CA 46.357 46.357 45.320 1.037 RESID 19 (G): H 8.029 8.029 8.623 -0.594 RESID 20 (D): N 123.399 123.399 120.931 2.468 RESID 20 (D): HA 5.007 5.007 4.771 0.236 RESID 20 (D): CA 53.514 53.514 54.051 -0.537 RESID 20 (D): CB 44.542 44.542 42.543 1.999 RESID 20 (D): H 8.722 8.722 7.736 0.986 RESID 21 (G): N 111.371 111.371 107.970 3.401 RESID 21 (G): CA 45.107 45.107 45.100 0.007 RESID 21 (G): H 8.667 8.667 8.610 0.057 RESID 22 (T): N 118.220 118.220 117.995 0.225 RESID 22 (T): HA 3.979 3.979 4.330 -0.351 RESID 22 (T): CA 64.367 64.367 64.119 0.248 RESID 22 (T): CB 67.783 67.783 68.993 -1.210 RESID 22 (T): H 8.784 8.784 7.737 1.047 RESID 23 (D): N 127.251 127.251 122.741 4.510 RESID 23 (D): HA 4.301 4.301 4.268 0.033 RESID 23 (D): CA 55.427 55.427 55.093 0.334 RESID 23 (D): CB 39.039 39.039 40.150 -1.111 RESID 23 (D): H 9.376 9.376 8.967 0.409 RESID 24 (V): N 111.371 111.371 118.130 -6.759 RESID 24 (V): HA 3.560 3.560 4.297 -0.737 RESID 24 (V): CA 61.716 61.716 61.952 -0.236 RESID 24 (V): CB 32.292 32.292 33.113 -0.821 RESID 24 (V): H 7.402 7.402 7.568 -0.166 RESID 25 (L): N 123.908 123.908 129.706 -5.798 RESID 25 (L): HA 4.339 4.339 4.519 -0.180 RESID 25 (L): CA 52.522 52.522 53.684 -1.162 RESID 25 (L): CB 42.442 42.442 43.044 -0.602 RESID 25 (L): H 8.328 8.328 8.791 -0.463 RESID 26 (R): N 116.626 116.626 118.554 -1.928 RESID 26 (R): HA 5.101 5.101 5.433 -0.332 RESID 26 (R): CA 52.655 52.655 53.596 -0.941 RESID 26 (R): CB 31.668 31.668 32.472 -0.804 RESID 26 (R): H 7.877 7.877 7.974 -0.097 RESID 27 (C): N 126.328 126.328 122.144 4.184 RESID 27 (C): HA 4.315 4.315 4.856 -0.541 RESID 27 (C): CA 60.398 60.398 58.588 1.810 RESID 27 (C): CB 30.667 30.667 29.032 1.635 RESID 27 (C): H 9.182 9.182 8.576 0.606 RESID 28 (T): N 122.470 122.470 121.486 0.984 RESID 28 (T): HA 4.166 4.166 4.409 -0.243 RESID 28 (T): CA 64.686 64.686 64.147 0.539 RESID 28 (T): CB 69.846 69.846 69.071 0.775 RESID 28 (T): H 8.956 8.956 9.024 -0.068 RESID 29 (H): N 123.908 123.908 119.399 4.509 RESID 29 (H): HA 4.909 4.909 4.634 0.275 RESID 29 (H): CA 58.104 58.104 57.047 1.056 RESID 29 (H): CB 30.545 30.545 31.212 -0.667 RESID 29 (H): H 9.464 9.464 8.377 1.087 RESID 30 (C): N 119.946 119.946 115.150 4.796 RESID 30 (C): HA 4.811 4.811 4.764 0.047 RESID 30 (C): CA 59.090 59.090 56.703 2.387 RESID 30 (C): CB 32.898 32.898 30.611 2.287 RESID 30 (C): H 8.710 8.710 7.768 0.942 RESID 31 (A): N 120.477 120.477 124.612 -4.135 RESID 31 (A): HA 4.284 4.284 4.499 -0.215 RESID 31 (A): CA 54.490 54.490 51.826 2.664 RESID 31 (A): CB 17.418 17.418 18.974 -1.556 RESID 31 (A): H 7.626 7.626 8.334 -0.708 RESID 32 (A): N 125.524 125.524 125.792 -0.268 RESID 32 (A): HA 4.246 4.246 4.540 -0.294 RESID 32 (A): CA 53.840 53.840 52.440 1.400 RESID 32 (A): CB 20.334 20.334 22.164 -1.830 RESID 32 (A): H 9.152 9.152 8.290 0.862 RESID 33 (A): N 123.257 123.257 127.031 -3.774 RESID 33 (A): HA 5.410 5.410 5.675 -0.265 RESID 33 (A): CA 49.806 49.806 50.045 -0.239 RESID 33 (A): CB 19.628 19.628 20.074 -0.446 RESID 33 (A): H 8.490 8.490 8.816 -0.326 RESID 34 (F): N 118.220 118.220 120.961 -2.741 RESID 34 (F): HA 5.074 5.074 4.870 0.204 RESID 34 (F): CA 55.762 55.762 56.681 -0.919 RESID 34 (F): CB 39.222 39.222 41.045 -1.823 RESID 34 (F): H 8.948 8.948 8.558 0.390 RESID 35 (H): N 116.759 116.759 120.346 -3.587 RESID 35 (H): HA 4.886 4.886 4.924 -0.038 RESID 35 (H): CA 56.138 56.138 54.453 1.685 RESID 35 (H): CB 32.023 32.023 31.994 0.029 RESID 35 (H): H 7.932 7.932 8.119 -0.187 RESID 36 (W): N 127.649 127.649 126.919 0.730 RESID 36 (W): HA 4.438 4.438 4.562 -0.124 RESID 36 (W): CA 62.373 62.373 62.355 0.018 RESID 36 (W): CB 29.324 29.324 29.962 -0.638 RESID 36 (W): H 9.421 9.421 9.030 0.391 RESID 37 (R): N 113.040 113.040 115.575 -2.535 RESID 37 (R): HA 4.404 4.404 4.456 -0.052 RESID 37 (R): CA 57.473 57.473 58.583 -1.110 RESID 37 (R): CB 29.167 29.167 29.705 -0.538 RESID 37 (R): H 9.075 9.075 8.484 0.591 RESID 38 (C): N 116.493 116.493 115.512 0.981 RESID 38 (C): HA 4.218 4.218 4.505 -0.287 RESID 38 (C): CA 62.459 62.459 60.294 2.165 RESID 38 (C): CB 29.676 29.676 26.942 2.734 RESID 38 (C): H 7.169 7.169 7.835 -0.666 RESID 39 (H): N 118.220 118.220 116.934 1.286 RESID 39 (H): HA 4.223 4.223 4.425 -0.202 RESID 39 (H): CA 58.476 58.476 57.868 0.608 RESID 39 (H): CB 35.340 35.340 31.710 3.630 RESID 39 (H): H 7.562 7.562 7.644 -0.082 RESID 40 (F): N 117.157 117.157 117.753 -0.596 RESID 40 (F): HA 4.783 4.783 4.702 0.081 RESID 40 (F): CA 52.659 52.659 55.463 -2.804 RESID 40 (F): CB 38.807 38.807 40.047 -1.240 RESID 40 (F): H 8.282 8.282 8.338 -0.056 RESID 41 (P): HA 4.487 4.487 4.456 0.031 RESID 41 (P): CA 63.219 63.219 63.089 0.130 RESID 41 (P): CB 32.215 32.215 32.193 0.022 RESID 42 (A): N 123.001 123.001 123.879 -0.878 RESID 42 (A): HA 4.358 4.358 4.212 0.146 RESID 42 (A): CA 53.013 53.013 54.029 -1.016 RESID 42 (A): CB 18.641 18.641 18.615 0.026 RESID 42 (A): H 8.635 8.635 8.594 0.041 RESID 43 (G): N 108.291 108.291 105.169 3.122 RESID 43 (G): CA 45.466 45.466 44.844 0.621 RESID 43 (G): H 8.529 8.529 8.087 0.442 RESID 44 (T): N 113.961 113.961 119.056 -5.095 RESID 44 (T): HA 4.424 4.424 4.535 -0.111 RESID 44 (T): CA 62.074 62.074 62.120 -0.046 RESID 44 (T): CB 70.259 70.259 69.936 0.323 RESID 44 (T): H 7.971 7.971 7.956 0.015 RESID 45 (S): N 120.467 120.467 122.240 -1.773 RESID 45 (S): HA 4.280 4.280 4.571 -0.291 RESID 45 (S): CA 58.274 58.274 57.853 0.421 RESID 45 (S): CB 63.906 63.906 64.053 -0.147 RESID 45 (S): H 8.644 8.644 8.627 0.017 RESID 46 (R): N 124.196 124.196 123.407 0.789 RESID 46 (R): HA 3.920 3.920 3.516 0.404 RESID 46 (R): CA 53.152 53.152 53.272 -0.120 RESID 46 (R): CB 29.902 29.902 28.854 1.048 RESID 46 (R): H 8.197 8.197 8.204 -0.007 RESID 47 (P): HA 4.298 4.298 4.327 -0.029 RESID 47 (P): CA 62.818 62.818 62.585 0.233 RESID 47 (P): CB 32.186 32.186 32.054 0.132 RESID 48 (G): N 108.071 108.071 110.741 -2.670 RESID 48 (G): CA 45.679 45.679 46.511 -0.832 RESID 48 (G): H 8.492 8.492 8.569 -0.077 RESID 49 (T): N 111.151 111.151 114.588 -3.437 RESID 49 (T): HA 4.377 4.377 4.448 -0.071 RESID 49 (T): CA 60.690 60.690 61.983 -1.293 RESID 49 (T): CB 70.332 70.332 69.512 0.820 RESID 49 (T): H 7.669 7.669 7.790 -0.121 RESID 50 (G): N 110.491 110.491 110.362 0.129 RESID 50 (G): CA 46.181 46.181 44.530 1.651 RESID 50 (G): H 8.459 8.459 7.734 0.725 RESID 51 (L): N 121.407 121.407 121.761 -0.354 RESID 51 (L): HA 4.282 4.282 4.159 0.123 RESID 51 (L): CA 56.368 56.368 55.798 0.570 RESID 51 (L): CB 42.819 42.819 42.258 0.562 RESID 51 (L): H 8.248 8.248 7.902 0.346 RESID 52 (R): N 124.997 124.997 126.087 -1.090 RESID 52 (R): HA 5.847 5.847 4.794 1.053 RESID 52 (R): CA 54.131 54.131 54.831 -0.700 RESID 52 (R): CB 34.985 34.985 33.198 1.787 RESID 52 (R): H 8.639 8.639 8.203 0.436 RESID 53 (C): N 120.743 120.743 121.371 -0.628 RESID 53 (C): HA 3.493 3.493 4.267 -0.774 RESID 53 (C): CA 57.204 57.204 57.198 0.006 RESID 53 (C): CB 30.779 30.779 28.961 1.818 RESID 53 (C): H 8.933 8.933 8.546 0.387 RESID 54 (R): N 121.407 121.407 120.301 1.106 RESID 54 (R): HA 3.810 3.810 4.018 -0.208 RESID 54 (R): CA 59.387 59.387 60.335 -0.948 RESID 54 (R): CB 28.883 28.883 30.236 -1.353 RESID 54 (R): H 10.380 10.380 8.607 1.773 RESID 55 (S): N 117.300 117.300 114.277 3.023 RESID 55 (S): HA 4.258 4.258 4.315 -0.057 RESID 55 (S): CA 61.216 61.216 60.942 0.274 RESID 55 (S): CB 62.830 62.830 62.807 0.023 RESID 55 (S): H 8.228 8.228 8.179 0.049 RESID 56 (C): N 122.602 122.602 119.330 3.272 RESID 56 (C): HA 4.186 4.186 4.365 -0.179 RESID 56 (C): CA 61.242 61.242 60.720 0.522 RESID 56 (C): CB 29.916 29.916 26.561 3.355 RESID 56 (C): H 7.999 7.999 7.632 0.367 RESID 57 (S): N 115.430 115.430 114.077 1.353 RESID 57 (S): HA 4.266 4.266 4.486 -0.220 RESID 57 (S): CA 59.992 59.992 59.926 0.066 RESID 57 (S): CB 63.492 63.492 63.647 -0.155 RESID 57 (S): H 7.938 7.938 7.858 0.080 RESID 58 (G): N 109.391 109.391 108.860 0.531 RESID 58 (G): CA 45.426 45.426 43.797 1.629 RESID 58 (G): H 8.013 8.013 7.366 0.647 RESID 59 (D): N 120.345 120.345 119.814 0.531 RESID 59 (D): HA 4.591 4.591 4.583 0.008 RESID 59 (D): CA 54.292 54.292 53.220 1.072 RESID 59 (D): CB 41.083 41.083 40.975 0.108 RESID 59 (D): H 8.130 8.130 8.308 -0.178 RESID 60 (V): N 119.548 119.548 125.418 -5.870 RESID 60 (V): HA 4.158 4.158 4.216 -0.058 RESID 60 (V): CA 61.915 61.915 61.877 0.038 RESID 60 (V): CB 32.515 32.515 29.900 2.615 RESID 60 (V): H 8.072 8.072 8.593 -0.521 RESID 61 (T): N 121.407 121.407 120.494 0.913 RESID 61 (T): HA 4.509 4.509 4.669 -0.160 RESID 61 (T): CA 59.848 59.848 59.371 0.477 RESID 61 (T): CB 69.602 69.602 69.259 0.343 RESID 61 (T): H 8.335 8.335 7.732 0.603 RESID 62 (P): HA 4.362 4.362 4.449 -0.087 RESID 62 (P): CA 62.903 62.903 62.671 0.232 RESID 62 (P): CB 31.949 31.949 32.511 -0.562 RESID 63 (A): N 125.923 125.923 127.002 -1.079 RESID 63 (A): HA 4.538 4.538 4.389 0.149 RESID 63 (A): CA 50.268 50.268 50.793 -0.525 RESID 63 (A): CB 17.700 17.700 18.896 -1.196 RESID 63 (A): H 8.368 8.368 8.162 0.206 RESID 64 (P): HA 4.410 4.410 4.399 0.011 RESID 64 (P): CA 62.897 62.897 63.175 -0.278 RESID 64 (P): CB 31.924 31.924 30.394 1.530 RESID 65 (V): N 120.526 120.526 119.689 0.837 RESID 65 (V): HA 4.073 4.073 4.488 -0.415 RESID 65 (V): CA 62.326 62.326 61.256 1.070 RESID 65 (V): CB 32.080 32.080 33.268 -1.188 RESID 65 (V): H 8.270 8.270 7.969 0.301 N HA C CA CB H RESID 3 (M): 0.617 -0.117 ----- 0.442 0.816 0.820 RESID 4 (E): -4.867 -0.167 ----- 0.270 -0.567 -0.338 RESID 5 (G): 2.285 ----- ----- 0.372 ----- 0.976 RESID 6 (Q): -2.007 0.149 ----- -2.010 0.526 -0.480 RESID 7 (Q): 6.231 0.002 ----- -0.247 1.351 0.221 RESID 8 (N): 1.726 -0.139 ----- 0.236 -0.346 0.834 RESID 9 (L): -0.998 -0.050 ----- -0.204 1.575 0.741 RESID 10 (A): -5.418 -0.044 ----- -0.161 -1.098 -0.088 RESID 11 (P): ----- -0.073 ----- 1.034 1.747 ----- RESID 12 (G): 0.203 ----- ----- -0.487 ----- 0.138 RESID 13 (A): 0.658 -0.321 ----- 0.855 0.870 -0.030 RESID 14 (R): -4.831 -0.409 ----- -2.362 -0.646 -0.162 RESID 15 (C): -3.158 -0.659 ----- 0.921 2.648 -1.152 RESID 16 (G): 1.093 ----- ----- -0.358 ----- -0.181 RESID 17 (V): 2.599 -0.063 ----- 0.732 0.702 1.002 RESID 18 (C): -1.931 0.236 ----- -1.537 1.327 -0.186 RESID 19 (G): 4.134 ----- ----- 1.037 ----- -0.594 RESID 20 (D): 2.468 0.236 ----- -0.537 1.999 0.986 RESID 21 (G): 3.401 ----- ----- 0.007 ----- 0.057 RESID 22 (T): 0.225 -0.351 ----- 0.248 -1.210 1.047 RESID 23 (D): 4.510 0.033 ----- 0.334 -1.111 0.409 RESID 24 (V): -6.759 -0.737 ----- -0.236 -0.821 -0.166 RESID 25 (L): -5.798 -0.180 ----- -1.162 -0.602 -0.463 RESID 26 (R): -1.928 -0.332 ----- -0.941 -0.804 -0.097 RESID 27 (C): 4.184 -0.541 ----- 1.810 1.635 0.606 RESID 28 (T): 0.984 -0.243 ----- 0.539 0.775 -0.068 RESID 29 (H): 4.509 0.275 ----- 1.056 -0.667 1.087 RESID 30 (C): 4.796 0.047 ----- 2.387 2.287 0.942 RESID 31 (A): -4.135 -0.215 ----- 2.664 -1.556 -0.708 RESID 32 (A): -0.268 -0.294 ----- 1.400 -1.830 0.862 RESID 33 (A): -3.774 -0.265 ----- -0.239 -0.446 -0.326 RESID 34 (F): -2.741 0.204 ----- -0.919 -1.823 0.390 RESID 35 (H): -3.587 -0.038 ----- 1.685 0.029 -0.187 RESID 36 (W): 0.730 -0.124 ----- 0.018 -0.638 0.391 RESID 37 (R): -2.535 -0.052 ----- -1.110 -0.538 0.591 RESID 38 (C): 0.981 -0.287 ----- 2.165 2.734 -0.666 RESID 39 (H): 1.286 -0.202 ----- 0.608 3.630 -0.082 RESID 40 (F): -0.596 0.081 ----- -2.804 -1.240 -0.056 RESID 41 (P): ----- 0.031 ----- 0.130 0.022 ----- RESID 42 (A): -0.878 0.146 ----- -1.016 0.026 0.041 RESID 43 (G): 3.122 ----- ----- 0.621 ----- 0.442 RESID 44 (T): -5.095 -0.111 ----- -0.046 0.323 0.015 RESID 45 (S): -1.773 -0.291 ----- 0.421 -0.147 0.017 RESID 46 (R): 0.789 0.404 ----- -0.120 1.048 -0.007 RESID 47 (P): ----- -0.029 ----- 0.233 0.132 ----- RESID 48 (G): -2.670 ----- ----- -0.832 ----- -0.077 RESID 49 (T): -3.437 -0.071 ----- -1.293 0.820 -0.121 RESID 50 (G): 0.129 ----- ----- 1.651 ----- 0.725 RESID 51 (L): -0.354 0.123 ----- 0.570 0.562 0.346 RESID 52 (R): -1.090 1.053 ----- -0.700 1.787 0.436 RESID 53 (C): -0.628 -0.774 ----- 0.006 1.818 0.387 RESID 54 (R): 1.106 -0.208 ----- -0.948 -1.353 1.773 RESID 55 (S): 3.023 -0.057 ----- 0.274 0.023 0.049 RESID 56 (C): 3.272 -0.179 ----- 0.522 3.355 0.367 RESID 57 (S): 1.353 -0.220 ----- 0.066 -0.155 0.080 RESID 58 (G): 0.531 ----- ----- 1.629 ----- 0.647 RESID 59 (D): 0.531 0.008 ----- 1.072 0.108 -0.178 RESID 60 (V): -5.870 -0.058 ----- 0.038 2.615 -0.521 RESID 61 (T): 0.913 -0.160 ----- 0.477 0.343 0.603 RESID 62 (P): ----- -0.087 ----- 0.232 -0.562 ----- RESID 63 (A): -1.079 0.149 ----- -0.525 -1.196 0.206 RESID 64 (P): ----- 0.011 ----- -0.278 1.530 ----- RESID 65 (V): 0.837 -0.415 ----- 1.070 -1.188 0.301 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 59 Average Difference: 0.217 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 72 Average Difference: 0.067 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 64 Average Difference: -0.138 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 55 Average Difference: -0.340 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 59 Average Difference: -0.204 +/- 0.541 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 121.637 2.051 RESID 2 (A): HA 4.298 4.298 4.200 0.098 RESID 2 (A): CA 52.710 52.710 52.597 0.113 RESID 2 (A): CB 19.235 19.235 18.281 0.954 RESID 2 (A): H 8.653 8.653 7.987 0.666 RESID 3 (M): N 119.289 119.289 117.061 2.228 RESID 3 (M): HA 4.426 4.426 4.372 0.054 RESID 3 (M): CA 55.430 55.430 56.229 -0.799 RESID 3 (M): CB 32.532 32.532 32.262 0.270 RESID 3 (M): H 8.545 8.545 7.932 0.613 RESID 4 (E): N 122.149 122.149 119.745 2.404 RESID 4 (E): HA 4.244 4.244 4.156 0.088 RESID 4 (E): CA 57.031 57.031 56.204 0.827 RESID 4 (E): CB 30.006 30.006 27.896 2.110 RESID 4 (E): H 8.440 8.440 8.597 -0.157 RESID 5 (G): N 110.051 110.051 109.870 0.181 RESID 5 (G): CA 45.408 45.408 45.294 0.114 RESID 5 (G): H 8.500 8.500 8.622 -0.122 RESID 6 (Q): N 119.509 119.509 120.720 -1.211 RESID 6 (Q): HA 4.286 4.286 4.330 -0.044 RESID 6 (Q): CA 56.000 56.000 55.529 0.471 RESID 6 (Q): CB 29.208 29.208 29.681 -0.473 RESID 6 (Q): H 8.242 8.242 7.858 0.384 RESID 7 (Q): N 121.049 121.049 121.799 -0.750 RESID 7 (Q): HA 4.261 4.261 4.232 0.029 RESID 7 (Q): CA 56.104 56.104 55.908 0.196 RESID 7 (Q): CB 29.204 29.204 28.044 1.160 RESID 7 (Q): H 8.534 8.534 8.300 0.234 RESID 8 (N): N 119.289 119.289 120.571 -1.282 RESID 8 (N): HA 4.645 4.645 4.334 0.311 RESID 8 (N): CA 53.107 53.107 53.459 -0.352 RESID 8 (N): CB 38.519 38.519 38.146 0.373 RESID 8 (N): H 8.486 8.486 8.608 -0.122 RESID 9 (L): N 122.204 122.204 121.042 1.162 RESID 9 (L): HA 4.291 4.291 4.533 -0.242 RESID 9 (L): CA 54.716 54.716 54.450 0.266 RESID 9 (L): CB 42.397 42.397 42.965 -0.568 RESID 9 (L): H 8.145 8.145 7.550 0.595 RESID 10 (A): N 126.188 126.188 130.048 -3.860 RESID 10 (A): HA 4.532 4.532 4.692 -0.160 RESID 10 (A): CA 50.337 50.337 50.022 0.315 RESID 10 (A): CB 17.793 17.793 18.596 -0.803 RESID 10 (A): H 8.324 8.324 8.269 0.055 RESID 11 (P): HA 4.364 4.364 4.429 -0.065 RESID 11 (P): CA 63.908 63.908 62.792 1.116 RESID 11 (P): CB 31.869 31.869 30.187 1.682 RESID 12 (G): N 108.951 108.951 107.122 1.829 RESID 12 (G): CA 45.221 45.221 45.320 -0.099 RESID 12 (G): H 8.501 8.501 7.647 0.854 RESID 13 (A): N 123.134 123.134 123.883 -0.749 RESID 13 (A): HA 4.234 4.234 4.393 -0.159 RESID 13 (A): CA 52.109 52.109 52.249 -0.140 RESID 13 (A): CB 19.525 19.525 18.057 1.468 RESID 13 (A): H 7.957 7.957 8.466 -0.509 RESID 14 (R): N 116.759 116.759 121.283 -4.524 RESID 14 (R): HA 4.119 4.119 4.549 -0.430 RESID 14 (R): CA 53.810 53.810 54.328 -0.517 RESID 14 (R): CB 32.453 32.453 34.185 -1.732 RESID 14 (R): H 7.990 7.990 7.825 0.165 RESID 15 (C): N 123.688 123.688 124.263 -0.575 RESID 15 (C): HA 4.017 4.017 5.008 -0.991 RESID 15 (C): CA 59.110 59.110 57.555 1.555 RESID 15 (C): CB 31.057 31.057 27.043 4.014 RESID 15 (C): H 7.646 7.646 8.602 -0.956 RESID 16 (G): N 117.749 117.749 116.176 1.573 RESID 16 (G): CA 46.785 46.785 47.056 -0.271 RESID 16 (G): H 8.916 8.916 9.141 -0.225 RESID 17 (V): N 122.602 122.602 121.413 1.189 RESID 17 (V): HA 4.014 4.014 3.861 0.153 RESID 17 (V): CA 65.031 65.031 64.599 0.432 RESID 17 (V): CB 32.840 32.840 31.930 0.910 RESID 17 (V): H 8.856 8.856 7.989 0.867 RESID 18 (C): N 115.430 115.430 113.429 2.001 RESID 18 (C): HA 4.926 4.926 4.976 -0.050 RESID 18 (C): CA 58.179 58.179 58.498 -0.319 RESID 18 (C): CB 31.611 31.611 31.425 0.186 RESID 18 (C): H 7.758 7.758 8.046 -0.288 RESID 19 (G): N 113.040 113.040 110.710 2.330 RESID 19 (G): CA 46.357 46.357 44.865 1.492 RESID 19 (G): H 8.029 8.029 8.659 -0.630 RESID 20 (D): N 123.399 123.399 122.399 1.000 RESID 20 (D): HA 5.007 5.007 4.812 0.195 RESID 20 (D): CA 53.514 53.514 54.842 -1.328 RESID 20 (D): CB 44.542 44.542 42.404 2.138 RESID 20 (D): H 8.722 8.722 7.827 0.895 RESID 21 (G): N 111.371 111.371 108.527 2.844 RESID 21 (G): CA 45.107 45.107 44.646 0.461 RESID 21 (G): H 8.667 8.667 8.606 0.061 RESID 22 (T): N 118.220 118.220 117.980 0.240 RESID 22 (T): HA 3.979 3.979 4.267 -0.288 RESID 22 (T): CA 64.367 64.367 62.524 1.843 RESID 22 (T): CB 67.783 67.783 68.941 -1.158 RESID 22 (T): H 8.784 8.784 7.725 1.059 RESID 23 (D): N 127.251 127.251 125.251 2.000 RESID 23 (D): HA 4.301 4.301 4.351 -0.050 RESID 23 (D): CA 55.427 55.427 55.199 0.228 RESID 23 (D): CB 39.039 39.039 39.690 -0.650 RESID 23 (D): H 9.376 9.376 8.919 0.457 RESID 24 (V): N 111.371 111.371 112.240 -0.869 RESID 24 (V): HA 3.560 3.560 4.332 -0.772 RESID 24 (V): CA 61.716 61.716 60.432 1.284 RESID 24 (V): CB 32.292 32.292 32.604 -0.312 RESID 24 (V): H 7.402 7.402 8.114 -0.712 RESID 25 (L): N 123.908 123.908 125.368 -1.460 RESID 25 (L): HA 4.339 4.339 4.469 -0.130 RESID 25 (L): CA 52.522 52.522 53.999 -1.477 RESID 25 (L): CB 42.442 42.442 42.930 -0.488 RESID 25 (L): H 8.328 8.328 8.733 -0.405 RESID 26 (R): N 116.626 116.626 119.503 -2.877 RESID 26 (R): HA 5.101 5.101 5.230 -0.129 RESID 26 (R): CA 52.655 52.655 53.447 -0.792 RESID 26 (R): CB 31.668 31.668 31.580 0.088 RESID 26 (R): H 7.877 7.877 8.046 -0.169 RESID 27 (C): N 126.328 126.328 123.207 3.121 RESID 27 (C): HA 4.315 4.315 4.953 -0.638 RESID 27 (C): CA 60.398 60.398 58.818 1.580 RESID 27 (C): CB 30.667 30.667 28.262 2.405 RESID 27 (C): H 9.182 9.182 8.552 0.630 RESID 28 (T): N 122.470 122.470 121.397 1.073 RESID 28 (T): HA 4.166 4.166 4.348 -0.182 RESID 28 (T): CA 64.686 64.686 63.412 1.274 RESID 28 (T): CB 69.846 69.846 69.018 0.828 RESID 28 (T): H 8.956 8.956 8.895 0.061 RESID 29 (H): N 123.908 123.908 119.008 4.900 RESID 29 (H): HA 4.909 4.909 4.680 0.229 RESID 29 (H): CA 58.104 58.104 57.029 1.075 RESID 29 (H): CB 30.545 30.545 31.534 -0.989 RESID 29 (H): H 9.464 9.464 8.225 1.239 RESID 30 (C): N 119.946 119.946 115.383 4.563 RESID 30 (C): HA 4.811 4.811 4.772 0.039 RESID 30 (C): CA 59.090 59.090 56.634 2.456 RESID 30 (C): CB 32.898 32.898 30.656 2.242 RESID 30 (C): H 8.710 8.710 7.784 0.926 RESID 31 (A): N 120.477 120.477 124.774 -4.297 RESID 31 (A): HA 4.284 4.284 4.520 -0.236 RESID 31 (A): CA 54.490 54.490 51.913 2.577 RESID 31 (A): CB 17.418 17.418 18.922 -1.504 RESID 31 (A): H 7.626 7.626 8.353 -0.727 RESID 32 (A): N 125.524 125.524 125.790 -0.266 RESID 32 (A): HA 4.246 4.246 4.547 -0.301 RESID 32 (A): CA 53.840 53.840 52.725 1.115 RESID 32 (A): CB 20.334 20.334 21.547 -1.213 RESID 32 (A): H 9.152 9.152 8.379 0.773 RESID 33 (A): N 123.257 123.257 125.544 -2.287 RESID 33 (A): HA 5.410 5.410 5.480 -0.070 RESID 33 (A): CA 49.806 49.806 50.392 -0.586 RESID 33 (A): CB 19.628 19.628 20.029 -0.401 RESID 33 (A): H 8.490 8.490 8.669 -0.179 RESID 34 (F): N 118.220 118.220 120.272 -2.052 RESID 34 (F): HA 5.074 5.074 4.873 0.201 RESID 34 (F): CA 55.762 55.762 56.752 -0.990 RESID 34 (F): CB 39.222 39.222 40.724 -1.502 RESID 34 (F): H 8.948 8.948 8.465 0.483 RESID 35 (H): N 116.759 116.759 120.355 -3.596 RESID 35 (H): HA 4.886 4.886 4.921 -0.035 RESID 35 (H): CA 56.138 56.138 54.616 1.522 RESID 35 (H): CB 32.023 32.023 32.192 -0.169 RESID 35 (H): H 7.932 7.932 8.113 -0.181 RESID 36 (W): N 127.649 127.649 126.930 0.719 RESID 36 (W): HA 4.438 4.438 4.565 -0.127 RESID 36 (W): CA 62.373 62.373 62.209 0.165 RESID 36 (W): CB 29.324 29.324 29.992 -0.668 RESID 36 (W): H 9.421 9.421 9.035 0.386 RESID 37 (R): N 113.040 113.040 116.082 -3.042 RESID 37 (R): HA 4.404 4.404 4.282 0.121 RESID 37 (R): CA 57.473 57.473 58.767 -1.294 RESID 37 (R): CB 29.167 29.167 29.556 -0.389 RESID 37 (R): H 9.075 9.075 8.537 0.538 RESID 38 (C): N 116.493 116.493 114.887 1.606 RESID 38 (C): HA 4.218 4.218 4.535 -0.317 RESID 38 (C): CA 62.459 62.459 60.066 2.393 RESID 38 (C): CB 29.676 29.676 26.801 2.875 RESID 38 (C): H 7.169 7.169 7.797 -0.628 RESID 39 (H): N 118.220 118.220 116.036 2.184 RESID 39 (H): HA 4.223 4.223 4.329 -0.106 RESID 39 (H): CA 58.476 58.476 57.342 1.134 RESID 39 (H): CB 35.340 35.340 31.337 4.003 RESID 39 (H): H 7.562 7.562 7.610 -0.048 RESID 40 (F): N 117.157 117.157 117.508 -0.351 RESID 40 (F): HA 4.783 4.783 4.708 0.075 RESID 40 (F): CA 52.659 52.659 54.839 -2.179 RESID 40 (F): CB 38.807 38.807 40.131 -1.324 RESID 40 (F): H 8.282 8.282 8.185 0.097 RESID 41 (P): HA 4.487 4.487 4.503 -0.016 RESID 41 (P): CA 63.219 63.219 62.767 0.452 RESID 41 (P): CB 32.215 32.215 32.100 0.115 RESID 42 (A): N 123.001 123.001 126.934 -3.933 RESID 42 (A): HA 4.358 4.358 4.289 0.069 RESID 42 (A): CA 53.013 53.013 54.014 -1.001 RESID 42 (A): CB 18.641 18.641 18.948 -0.307 RESID 42 (A): H 8.635 8.635 8.659 -0.024 RESID 43 (G): N 108.291 108.291 104.953 3.338 RESID 43 (G): CA 45.466 45.466 45.523 -0.057 RESID 43 (G): H 8.529 8.529 8.288 0.241 RESID 44 (T): N 113.961 113.961 119.609 -5.648 RESID 44 (T): HA 4.424 4.424 4.494 -0.070 RESID 44 (T): CA 62.074 62.074 62.962 -0.888 RESID 44 (T): CB 70.259 70.259 69.740 0.519 RESID 44 (T): H 7.971 7.971 7.953 0.018 RESID 45 (S): N 120.467 120.467 122.456 -1.989 RESID 45 (S): HA 4.280 4.280 4.616 -0.336 RESID 45 (S): CA 58.274 58.274 57.692 0.582 RESID 45 (S): CB 63.906 63.906 63.404 0.502 RESID 45 (S): H 8.644 8.644 8.641 0.003 RESID 46 (R): N 124.196 124.196 126.712 -2.516 RESID 46 (R): HA 3.920 3.920 3.140 0.780 RESID 46 (R): CA 53.152 53.152 53.993 -0.841 RESID 46 (R): CB 29.902 29.902 28.101 1.801 RESID 46 (R): H 8.197 8.197 8.046 0.151 RESID 47 (P): HA 4.298 4.298 4.377 -0.079 RESID 47 (P): CA 62.818 62.818 62.309 0.509 RESID 47 (P): CB 32.186 32.186 32.397 -0.211 RESID 48 (G): N 108.071 108.071 109.838 -1.767 RESID 48 (G): CA 45.679 45.679 45.643 0.036 RESID 48 (G): H 8.492 8.492 8.443 0.049 RESID 49 (T): N 111.151 111.151 111.501 -0.350 RESID 49 (T): HA 4.377 4.377 4.306 0.071 RESID 49 (T): CA 60.690 60.690 61.460 -0.770 RESID 49 (T): CB 70.332 70.332 68.938 1.394 RESID 49 (T): H 7.669 7.669 7.563 0.106 RESID 50 (G): N 110.491 110.491 109.176 1.315 RESID 50 (G): CA 46.181 46.181 44.533 1.648 RESID 50 (G): H 8.459 8.459 7.209 1.250 RESID 51 (L): N 121.407 121.407 123.445 -2.038 RESID 51 (L): HA 4.282 4.282 4.362 -0.080 RESID 51 (L): CA 56.368 56.368 54.972 1.395 RESID 51 (L): CB 42.819 42.819 42.584 0.235 RESID 51 (L): H 8.248 8.248 8.450 -0.202 RESID 52 (R): N 124.997 124.997 125.405 -0.408 RESID 52 (R): HA 5.847 5.847 4.826 1.021 RESID 52 (R): CA 54.131 54.131 54.785 -0.654 RESID 52 (R): CB 34.985 34.985 32.479 2.506 RESID 52 (R): H 8.639 8.639 8.424 0.215 RESID 53 (C): N 120.743 120.743 122.410 -1.667 RESID 53 (C): HA 3.493 3.493 4.317 -0.824 RESID 53 (C): CA 57.204 57.204 56.781 0.423 RESID 53 (C): CB 30.779 30.779 30.148 0.631 RESID 53 (C): H 8.933 8.933 8.537 0.396 RESID 54 (R): N 121.407 121.407 119.918 1.489 RESID 54 (R): HA 3.810 3.810 4.174 -0.364 RESID 54 (R): CA 59.387 59.387 59.697 -0.309 RESID 54 (R): CB 28.883 28.883 29.725 -0.842 RESID 54 (R): H 10.380 10.380 8.711 1.669 RESID 55 (S): N 117.300 117.300 114.843 2.457 RESID 55 (S): HA 4.258 4.258 4.341 -0.083 RESID 55 (S): CA 61.216 61.216 60.882 0.334 RESID 55 (S): CB 62.830 62.830 63.148 -0.318 RESID 55 (S): H 8.228 8.228 8.110 0.118 RESID 56 (C): N 122.602 122.602 119.820 2.782 RESID 56 (C): HA 4.186 4.186 4.286 -0.100 RESID 56 (C): CA 61.242 61.242 60.834 0.408 RESID 56 (C): CB 29.916 29.916 25.881 4.035 RESID 56 (C): H 7.999 7.999 7.802 0.197 RESID 57 (S): N 115.430 115.430 113.663 1.767 RESID 57 (S): HA 4.266 4.266 4.397 -0.131 RESID 57 (S): CA 59.992 59.992 59.479 0.513 RESID 57 (S): CB 63.492 63.492 63.610 -0.118 RESID 57 (S): H 7.938 7.938 8.102 -0.164 RESID 58 (G): N 109.391 109.391 110.567 -1.176 RESID 58 (G): CA 45.426 45.426 44.974 0.452 RESID 58 (G): H 8.013 8.013 7.426 0.587 RESID 59 (D): N 120.345 120.345 122.882 -2.537 RESID 59 (D): HA 4.591 4.591 4.718 -0.127 RESID 59 (D): CA 54.292 54.292 53.312 0.980 RESID 59 (D): CB 41.083 41.083 43.149 -2.066 RESID 59 (D): H 8.130 8.130 8.323 -0.193 RESID 60 (V): N 119.548 119.548 117.665 1.883 RESID 60 (V): HA 4.158 4.158 4.403 -0.245 RESID 60 (V): CA 61.915 61.915 61.586 0.329 RESID 60 (V): CB 32.515 32.515 32.227 0.288 RESID 60 (V): H 8.072 8.072 8.215 -0.143 RESID 61 (T): N 121.407 121.407 120.400 1.007 RESID 61 (T): HA 4.509 4.509 4.663 -0.154 RESID 61 (T): CA 59.848 59.848 59.354 0.494 RESID 61 (T): CB 69.602 69.602 69.183 0.419 RESID 61 (T): H 8.335 8.335 8.283 0.052 RESID 62 (P): HA 4.362 4.362 4.398 -0.036 RESID 62 (P): CA 62.903 62.903 62.639 0.264 RESID 62 (P): CB 31.949 31.949 32.351 -0.402 RESID 63 (A): N 125.923 125.923 126.975 -1.052 RESID 63 (A): HA 4.538 4.538 4.469 0.069 RESID 63 (A): CA 50.268 50.268 50.761 -0.493 RESID 63 (A): CB 17.700 17.700 19.175 -1.476 RESID 63 (A): H 8.368 8.368 8.296 0.072 RESID 64 (P): HA 4.410 4.410 4.466 -0.056 RESID 64 (P): CA 62.897 62.897 62.973 -0.076 RESID 64 (P): CB 31.924 31.924 29.727 2.196 RESID 65 (V): N 120.526 120.526 115.738 4.788 RESID 65 (V): HA 4.073 4.073 4.480 -0.407 RESID 65 (V): CA 62.326 62.326 60.630 1.696 RESID 65 (V): CB 32.080 32.080 34.086 -2.006 RESID 65 (V): H 8.270 8.270 8.028 0.242 N HA C CA CB H RESID 3 (M): 2.228 0.054 ----- -0.799 0.270 0.613 RESID 4 (E): 2.404 0.088 ----- 0.827 2.110 -0.157 RESID 5 (G): 0.181 ----- ----- 0.114 ----- -0.122 RESID 6 (Q): -1.211 -0.044 ----- 0.471 -0.473 0.384 RESID 7 (Q): -0.750 0.029 ----- 0.196 1.160 0.234 RESID 8 (N): -1.282 0.311 ----- -0.352 0.373 -0.122 RESID 9 (L): 1.162 -0.242 ----- 0.266 -0.568 0.595 RESID 10 (A): -3.860 -0.160 ----- 0.315 -0.803 0.055 RESID 11 (P): ----- -0.065 ----- 1.116 1.682 ----- RESID 12 (G): 1.829 ----- ----- -0.099 ----- 0.854 RESID 13 (A): -0.749 -0.159 ----- -0.140 1.468 -0.509 RESID 14 (R): -4.524 -0.430 ----- -0.517 -1.732 0.165 RESID 15 (C): -0.575 -0.991 ----- 1.555 4.014 -0.956 RESID 16 (G): 1.573 ----- ----- -0.271 ----- -0.225 RESID 17 (V): 1.189 0.153 ----- 0.432 0.910 0.867 RESID 18 (C): 2.001 -0.050 ----- -0.319 0.186 -0.288 RESID 19 (G): 2.330 ----- ----- 1.492 ----- -0.630 RESID 20 (D): 1.000 0.195 ----- -1.328 2.138 0.895 RESID 21 (G): 2.844 ----- ----- 0.461 ----- 0.061 RESID 22 (T): 0.240 -0.288 ----- 1.843 -1.158 1.059 RESID 23 (D): 2.000 -0.050 ----- 0.228 -0.650 0.457 RESID 24 (V): -0.869 -0.772 ----- 1.284 -0.312 -0.712 RESID 25 (L): -1.460 -0.130 ----- -1.477 -0.488 -0.405 RESID 26 (R): -2.877 -0.129 ----- -0.792 0.088 -0.169 RESID 27 (C): 3.121 -0.638 ----- 1.580 2.405 0.630 RESID 28 (T): 1.073 -0.182 ----- 1.274 0.828 0.061 RESID 29 (H): 4.900 0.229 ----- 1.075 -0.989 1.239 RESID 30 (C): 4.563 0.039 ----- 2.456 2.242 0.926 RESID 31 (A): -4.297 -0.236 ----- 2.577 -1.504 -0.727 RESID 32 (A): -0.266 -0.301 ----- 1.115 -1.213 0.773 RESID 33 (A): -2.287 -0.070 ----- -0.586 -0.401 -0.179 RESID 34 (F): -2.052 0.201 ----- -0.990 -1.502 0.483 RESID 35 (H): -3.596 -0.035 ----- 1.522 -0.169 -0.181 RESID 36 (W): 0.719 -0.127 ----- 0.165 -0.668 0.386 RESID 37 (R): -3.042 0.121 ----- -1.294 -0.389 0.538 RESID 38 (C): 1.606 -0.317 ----- 2.393 2.875 -0.628 RESID 39 (H): 2.184 -0.106 ----- 1.134 4.003 -0.048 RESID 40 (F): -0.351 0.075 ----- -2.179 -1.324 0.097 RESID 41 (P): ----- -0.016 ----- 0.452 0.115 ----- RESID 42 (A): -3.933 0.069 ----- -1.001 -0.307 -0.024 RESID 43 (G): 3.338 ----- ----- -0.057 ----- 0.241 RESID 44 (T): -5.648 -0.070 ----- -0.888 0.519 0.018 RESID 45 (S): -1.989 -0.336 ----- 0.582 0.502 0.003 RESID 46 (R): -2.516 0.780 ----- -0.841 1.801 0.151 RESID 47 (P): ----- -0.079 ----- 0.509 -0.211 ----- RESID 48 (G): -1.767 ----- ----- 0.036 ----- 0.049 RESID 49 (T): -0.350 0.071 ----- -0.770 1.394 0.106 RESID 50 (G): 1.315 ----- ----- 1.648 ----- 1.250 RESID 51 (L): -2.038 -0.080 ----- 1.395 0.235 -0.202 RESID 52 (R): -0.408 1.021 ----- -0.654 2.506 0.215 RESID 53 (C): -1.667 -0.824 ----- 0.423 0.631 0.396 RESID 54 (R): 1.489 -0.364 ----- -0.309 -0.842 1.669 RESID 55 (S): 2.457 -0.083 ----- 0.334 -0.318 0.118 RESID 56 (C): 2.782 -0.100 ----- 0.408 4.035 0.197 RESID 57 (S): 1.767 -0.131 ----- 0.513 -0.118 -0.164 RESID 58 (G): -1.176 ----- ----- 0.452 ----- 0.587 RESID 59 (D): -2.537 -0.127 ----- 0.980 -2.066 -0.193 RESID 60 (V): 1.883 -0.245 ----- 0.329 0.288 -0.143 RESID 61 (T): 1.007 -0.154 ----- 0.494 0.419 0.052 RESID 62 (P): ----- -0.036 ----- 0.264 -0.402 ----- RESID 63 (A): -1.052 0.069 ----- -0.493 -1.476 0.072 RESID 64 (P): ----- -0.056 ----- -0.076 2.196 ----- RESID 65 (V): 4.788 -0.407 ----- 1.696 -2.006 0.242 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 59 Average Difference: -0.049 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 72 Average Difference: 0.051 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 64 Average Difference: -0.317 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 55 Average Difference: -0.368 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 59 Average Difference: -0.180 +/- 0.523 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 126.543 -2.855 RESID 2 (A): HA 4.298 4.298 4.805 -0.507 RESID 2 (A): CA 52.710 52.710 52.398 0.312 RESID 2 (A): CB 19.235 19.235 20.244 -1.009 RESID 2 (A): H 8.653 8.653 8.295 0.358 RESID 3 (M): N 119.289 119.289 120.613 -1.324 RESID 3 (M): HA 4.426 4.426 4.528 -0.102 RESID 3 (M): CA 55.430 55.430 56.519 -1.089 RESID 3 (M): CB 32.532 32.532 33.035 -0.502 RESID 3 (M): H 8.545 8.545 8.540 0.005 RESID 4 (E): N 122.149 122.149 118.618 3.531 RESID 4 (E): HA 4.244 4.244 4.507 -0.263 RESID 4 (E): CA 57.031 57.031 56.539 0.492 RESID 4 (E): CB 30.006 30.006 30.031 -0.025 RESID 4 (E): H 8.440 8.440 8.392 0.048 RESID 5 (G): N 110.051 110.051 110.648 -0.597 RESID 5 (G): CA 45.408 45.408 45.169 0.239 RESID 5 (G): H 8.500 8.500 8.377 0.123 RESID 6 (Q): N 119.509 119.509 121.525 -2.016 RESID 6 (Q): HA 4.286 4.286 4.414 -0.128 RESID 6 (Q): CA 56.000 56.000 54.725 1.275 RESID 6 (Q): CB 29.208 29.208 29.312 -0.104 RESID 6 (Q): H 8.242 8.242 7.811 0.431 RESID 7 (Q): N 121.049 121.049 116.040 5.009 RESID 7 (Q): HA 4.261 4.261 4.071 0.190 RESID 7 (Q): CA 56.104 56.104 56.404 -0.299 RESID 7 (Q): CB 29.204 29.204 27.395 1.809 RESID 7 (Q): H 8.534 8.534 8.414 0.120 RESID 8 (N): N 119.289 119.289 117.713 1.576 RESID 8 (N): HA 4.645 4.645 4.882 -0.237 RESID 8 (N): CA 53.107 53.107 52.745 0.362 RESID 8 (N): CB 38.519 38.519 39.161 -0.642 RESID 8 (N): H 8.486 8.486 8.156 0.330 RESID 9 (L): N 122.204 122.204 128.215 -6.011 RESID 9 (L): HA 4.291 4.291 4.324 -0.033 RESID 9 (L): CA 54.716 54.716 54.068 0.648 RESID 9 (L): CB 42.397 42.397 40.608 1.789 RESID 9 (L): H 8.145 8.145 8.599 -0.454 RESID 10 (A): N 126.188 126.188 125.850 0.338 RESID 10 (A): HA 4.532 4.532 4.484 0.048 RESID 10 (A): CA 50.337 50.337 50.745 -0.408 RESID 10 (A): CB 17.793 17.793 18.789 -0.996 RESID 10 (A): H 8.324 8.324 7.775 0.549 RESID 11 (P): HA 4.364 4.364 4.411 -0.047 RESID 11 (P): CA 63.908 63.908 63.783 0.125 RESID 11 (P): CB 31.869 31.869 32.398 -0.529 RESID 12 (G): N 108.951 108.951 107.922 1.029 RESID 12 (G): CA 45.221 45.221 45.436 -0.215 RESID 12 (G): H 8.501 8.501 8.479 0.022 RESID 13 (A): N 123.134 123.134 127.083 -3.949 RESID 13 (A): HA 4.234 4.234 4.295 -0.061 RESID 13 (A): CA 52.109 52.109 52.126 -0.017 RESID 13 (A): CB 19.525 19.525 17.640 1.885 RESID 13 (A): H 7.957 7.957 7.782 0.175 RESID 14 (R): N 116.759 116.759 121.993 -5.234 RESID 14 (R): HA 4.119 4.119 4.556 -0.437 RESID 14 (R): CA 53.810 53.810 55.054 -1.244 RESID 14 (R): CB 32.453 32.453 34.317 -1.864 RESID 14 (R): H 7.990 7.990 7.900 0.090 RESID 15 (C): N 123.688 123.688 124.933 -1.245 RESID 15 (C): HA 4.017 4.017 4.685 -0.668 RESID 15 (C): CA 59.110 59.110 59.249 -0.139 RESID 15 (C): CB 31.057 31.057 26.425 4.632 RESID 15 (C): H 7.646 7.646 8.751 -1.105 RESID 16 (G): N 117.749 117.749 116.043 1.706 RESID 16 (G): CA 46.785 46.785 46.654 0.131 RESID 16 (G): H 8.916 8.916 8.974 -0.058 RESID 17 (V): N 122.602 122.602 121.744 0.858 RESID 17 (V): HA 4.014 4.014 3.856 0.158 RESID 17 (V): CA 65.031 65.031 64.980 0.051 RESID 17 (V): CB 32.840 32.840 31.970 0.870 RESID 17 (V): H 8.856 8.856 8.081 0.775 RESID 18 (C): N 115.430 115.430 114.348 1.082 RESID 18 (C): HA 4.926 4.926 4.922 0.004 RESID 18 (C): CA 58.179 58.179 58.572 -0.393 RESID 18 (C): CB 31.611 31.611 30.799 0.812 RESID 18 (C): H 7.758 7.758 8.280 -0.522 RESID 19 (G): N 113.040 113.040 111.077 1.963 RESID 19 (G): CA 46.357 46.357 44.770 1.587 RESID 19 (G): H 8.029 8.029 8.434 -0.405 RESID 20 (D): N 123.399 123.399 121.706 1.693 RESID 20 (D): HA 5.007 5.007 4.886 0.121 RESID 20 (D): CA 53.514 53.514 54.416 -0.902 RESID 20 (D): CB 44.542 44.542 42.374 2.168 RESID 20 (D): H 8.722 8.722 7.786 0.936 RESID 21 (G): N 111.371 111.371 108.831 2.540 RESID 21 (G): CA 45.107 45.107 45.133 -0.026 RESID 21 (G): H 8.667 8.667 8.608 0.059 RESID 22 (T): N 118.220 118.220 116.231 1.989 RESID 22 (T): HA 3.979 3.979 4.204 -0.225 RESID 22 (T): CA 64.367 64.367 63.874 0.493 RESID 22 (T): CB 67.783 67.783 69.207 -1.423 RESID 22 (T): H 8.784 8.784 7.598 1.186 RESID 23 (D): N 127.251 127.251 123.962 3.289 RESID 23 (D): HA 4.301 4.301 4.280 0.021 RESID 23 (D): CA 55.427 55.427 55.092 0.335 RESID 23 (D): CB 39.039 39.039 40.484 -1.445 RESID 23 (D): H 9.376 9.376 8.852 0.524 RESID 24 (V): N 111.371 111.371 116.697 -5.326 RESID 24 (V): HA 3.560 3.560 4.316 -0.756 RESID 24 (V): CA 61.716 61.716 60.996 0.720 RESID 24 (V): CB 32.292 32.292 33.079 -0.787 RESID 24 (V): H 7.402 7.402 7.815 -0.413 RESID 25 (L): N 123.908 123.908 127.290 -3.382 RESID 25 (L): HA 4.339 4.339 4.542 -0.203 RESID 25 (L): CA 52.522 52.522 53.678 -1.156 RESID 25 (L): CB 42.442 42.442 43.528 -1.086 RESID 25 (L): H 8.328 8.328 8.441 -0.113 RESID 26 (R): N 116.626 116.626 120.460 -3.834 RESID 26 (R): HA 5.101 5.101 5.267 -0.166 RESID 26 (R): CA 52.655 52.655 54.682 -2.027 RESID 26 (R): CB 31.668 31.668 32.186 -0.518 RESID 26 (R): H 7.877 7.877 8.085 -0.207 RESID 27 (C): N 126.328 126.328 124.229 2.099 RESID 27 (C): HA 4.315 4.315 5.198 -0.883 RESID 27 (C): CA 60.398 60.398 58.477 1.921 RESID 27 (C): CB 30.667 30.667 29.228 1.439 RESID 27 (C): H 9.182 9.182 8.365 0.817 RESID 28 (T): N 122.470 122.470 119.923 2.547 RESID 28 (T): HA 4.166 4.166 4.346 -0.180 RESID 28 (T): CA 64.686 64.686 64.769 -0.083 RESID 28 (T): CB 69.846 69.846 69.271 0.575 RESID 28 (T): H 8.956 8.956 8.831 0.125 RESID 29 (H): N 123.908 123.908 119.166 4.742 RESID 29 (H): HA 4.909 4.909 4.620 0.289 RESID 29 (H): CA 58.104 58.104 56.910 1.194 RESID 29 (H): CB 30.545 30.545 30.779 -0.234 RESID 29 (H): H 9.464 9.464 8.789 0.675 RESID 30 (C): N 119.946 119.946 114.714 5.232 RESID 30 (C): HA 4.811 4.811 4.886 -0.075 RESID 30 (C): CA 59.090 59.090 56.012 3.078 RESID 30 (C): CB 32.898 32.898 31.264 1.634 RESID 30 (C): H 8.710 8.710 7.709 1.001 RESID 31 (A): N 120.477 120.477 124.215 -3.738 RESID 31 (A): HA 4.284 4.284 4.585 -0.301 RESID 31 (A): CA 54.490 54.490 51.762 2.728 RESID 31 (A): CB 17.418 17.418 19.082 -1.664 RESID 31 (A): H 7.626 7.626 8.512 -0.886 RESID 32 (A): N 125.524 125.524 126.094 -0.570 RESID 32 (A): HA 4.246 4.246 4.566 -0.320 RESID 32 (A): CA 53.840 53.840 52.367 1.473 RESID 32 (A): CB 20.334 20.334 21.751 -1.417 RESID 32 (A): H 9.152 9.152 8.446 0.706 RESID 33 (A): N 123.257 123.257 126.542 -3.285 RESID 33 (A): HA 5.410 5.410 5.589 -0.179 RESID 33 (A): CA 49.806 49.806 50.320 -0.514 RESID 33 (A): CB 19.628 19.628 19.692 -0.064 RESID 33 (A): H 8.490 8.490 8.555 -0.065 RESID 34 (F): N 118.220 118.220 120.885 -2.665 RESID 34 (F): HA 5.074 5.074 4.780 0.294 RESID 34 (F): CA 55.762 55.762 56.332 -0.570 RESID 34 (F): CB 39.222 39.222 40.803 -1.581 RESID 34 (F): H 8.948 8.948 8.593 0.355 RESID 35 (H): N 116.759 116.759 120.313 -3.554 RESID 35 (H): HA 4.886 4.886 4.875 0.011 RESID 35 (H): CA 56.138 56.138 54.494 1.644 RESID 35 (H): CB 32.023 32.023 32.206 -0.183 RESID 35 (H): H 7.932 7.932 7.980 -0.048 RESID 36 (W): N 127.649 127.649 125.065 2.584 RESID 36 (W): HA 4.438 4.438 4.569 -0.131 RESID 36 (W): CA 62.373 62.373 61.852 0.521 RESID 36 (W): CB 29.324 29.324 29.823 -0.499 RESID 36 (W): H 9.421 9.421 9.088 0.333 RESID 37 (R): N 113.040 113.040 118.111 -5.071 RESID 37 (R): HA 4.404 4.404 4.352 0.052 RESID 37 (R): CA 57.473 57.473 59.178 -1.705 RESID 37 (R): CB 29.167 29.167 30.036 -0.869 RESID 37 (R): H 9.075 9.075 8.368 0.707 RESID 38 (C): N 116.493 116.493 114.123 2.370 RESID 38 (C): HA 4.218 4.218 4.440 -0.222 RESID 38 (C): CA 62.459 62.459 60.755 1.704 RESID 38 (C): CB 29.676 29.676 26.141 3.535 RESID 38 (C): H 7.169 7.169 8.558 -1.389 RESID 39 (H): N 118.220 118.220 115.765 2.455 RESID 39 (H): HA 4.223 4.223 4.456 -0.233 RESID 39 (H): CA 58.476 58.476 57.072 1.404 RESID 39 (H): CB 35.340 35.340 31.537 3.803 RESID 39 (H): H 7.562 7.562 7.594 -0.032 RESID 40 (F): N 117.157 117.157 118.567 -1.410 RESID 40 (F): HA 4.783 4.783 4.683 0.100 RESID 40 (F): CA 52.659 52.659 55.815 -3.156 RESID 40 (F): CB 38.807 38.807 38.374 0.433 RESID 40 (F): H 8.282 8.282 8.524 -0.242 RESID 41 (P): HA 4.487 4.487 4.418 0.069 RESID 41 (P): CA 63.219 63.219 62.992 0.227 RESID 41 (P): CB 32.215 32.215 32.232 -0.017 RESID 42 (A): N 123.001 123.001 123.044 -0.043 RESID 42 (A): HA 4.358 4.358 4.172 0.186 RESID 42 (A): CA 53.013 53.013 54.024 -1.011 RESID 42 (A): CB 18.641 18.641 18.656 -0.015 RESID 42 (A): H 8.635 8.635 8.550 0.085 RESID 43 (G): N 108.291 108.291 104.505 3.786 RESID 43 (G): CA 45.466 45.466 45.046 0.420 RESID 43 (G): H 8.529 8.529 8.120 0.409 RESID 44 (T): N 113.961 113.961 119.734 -5.773 RESID 44 (T): HA 4.424 4.424 4.552 -0.128 RESID 44 (T): CA 62.074 62.074 62.688 -0.614 RESID 44 (T): CB 70.259 70.259 69.565 0.694 RESID 44 (T): H 7.971 7.971 7.978 -0.007 RESID 45 (S): N 120.467 120.467 121.544 -1.077 RESID 45 (S): HA 4.280 4.280 4.702 -0.422 RESID 45 (S): CA 58.274 58.274 58.304 -0.030 RESID 45 (S): CB 63.906 63.906 64.266 -0.360 RESID 45 (S): H 8.644 8.644 8.656 -0.012 RESID 46 (R): N 124.196 124.196 125.790 -1.594 RESID 46 (R): HA 3.920 3.920 3.380 0.540 RESID 46 (R): CA 53.152 53.152 53.791 -0.639 RESID 46 (R): CB 29.902 29.902 28.427 1.475 RESID 46 (R): H 8.197 8.197 8.267 -0.070 RESID 47 (P): HA 4.298 4.298 4.407 -0.109 RESID 47 (P): CA 62.818 62.818 62.541 0.277 RESID 47 (P): CB 32.186 32.186 32.246 -0.060 RESID 48 (G): N 108.071 108.071 108.425 -0.354 RESID 48 (G): CA 45.679 45.679 45.221 0.458 RESID 48 (G): H 8.492 8.492 8.328 0.164 RESID 49 (T): N 111.151 111.151 114.725 -3.574 RESID 49 (T): HA 4.377 4.377 4.487 -0.110 RESID 49 (T): CA 60.690 60.690 61.605 -0.915 RESID 49 (T): CB 70.332 70.332 69.039 1.293 RESID 49 (T): H 7.669 7.669 7.803 -0.134 RESID 50 (G): N 110.491 110.491 109.254 1.237 RESID 50 (G): CA 46.181 46.181 44.404 1.777 RESID 50 (G): H 8.459 8.459 7.334 1.125 RESID 51 (L): N 121.407 121.407 124.029 -2.622 RESID 51 (L): HA 4.282 4.282 4.587 -0.305 RESID 51 (L): CA 56.368 56.368 54.306 2.062 RESID 51 (L): CB 42.819 42.819 43.753 -0.934 RESID 51 (L): H 8.248 8.248 8.550 -0.302 RESID 52 (R): N 124.997 124.997 124.732 0.265 RESID 52 (R): HA 5.847 5.847 4.950 0.897 RESID 52 (R): CA 54.131 54.131 54.528 -0.397 RESID 52 (R): CB 34.985 34.985 33.656 1.329 RESID 52 (R): H 8.639 8.639 8.381 0.258 RESID 53 (C): N 120.743 120.743 120.338 0.405 RESID 53 (C): HA 3.493 3.493 4.543 -1.050 RESID 53 (C): CA 57.204 57.204 56.997 0.207 RESID 53 (C): CB 30.779 30.779 30.493 0.286 RESID 53 (C): H 8.933 8.933 8.589 0.344 RESID 54 (R): N 121.407 121.407 120.140 1.267 RESID 54 (R): HA 3.810 3.810 4.158 -0.348 RESID 54 (R): CA 59.387 59.387 59.312 0.075 RESID 54 (R): CB 28.883 28.883 29.478 -0.595 RESID 54 (R): H 10.380 10.380 8.735 1.645 RESID 55 (S): N 117.300 117.300 114.118 3.182 RESID 55 (S): HA 4.258 4.258 4.268 -0.010 RESID 55 (S): CA 61.216 61.216 61.007 0.209 RESID 55 (S): CB 62.830 62.830 63.227 -0.397 RESID 55 (S): H 8.228 8.228 7.929 0.299 RESID 56 (C): N 122.602 122.602 120.258 2.344 RESID 56 (C): HA 4.186 4.186 4.349 -0.163 RESID 56 (C): CA 61.242 61.242 60.856 0.386 RESID 56 (C): CB 29.916 29.916 27.130 2.786 RESID 56 (C): H 7.999 7.999 7.797 0.202 RESID 57 (S): N 115.430 115.430 113.408 2.022 RESID 57 (S): HA 4.266 4.266 4.527 -0.262 RESID 57 (S): CA 59.992 59.992 58.831 1.161 RESID 57 (S): CB 63.492 63.492 63.356 0.136 RESID 57 (S): H 7.938 7.938 8.499 -0.561 RESID 58 (G): N 109.391 109.391 111.155 -1.764 RESID 58 (G): CA 45.426 45.426 44.984 0.442 RESID 58 (G): H 8.013 8.013 7.620 0.393 RESID 59 (D): N 120.345 120.345 120.546 -0.201 RESID 59 (D): HA 4.591 4.591 4.709 -0.118 RESID 59 (D): CA 54.292 54.292 53.442 0.850 RESID 59 (D): CB 41.083 41.083 41.127 -0.044 RESID 59 (D): H 8.130 8.130 7.836 0.294 RESID 60 (V): N 119.548 119.548 122.593 -3.045 RESID 60 (V): HA 4.158 4.158 4.204 -0.046 RESID 60 (V): CA 61.915 61.915 62.302 -0.387 RESID 60 (V): CB 32.515 32.515 30.266 2.249 RESID 60 (V): H 8.072 8.072 8.038 0.034 RESID 61 (T): N 121.407 121.407 119.456 1.951 RESID 61 (T): HA 4.509 4.509 4.724 -0.215 RESID 61 (T): CA 59.848 59.848 59.220 0.628 RESID 61 (T): CB 69.602 69.602 69.501 0.101 RESID 61 (T): H 8.335 8.335 7.784 0.551 RESID 62 (P): HA 4.362 4.362 4.477 -0.115 RESID 62 (P): CA 62.903 62.903 62.861 0.042 RESID 62 (P): CB 31.949 31.949 32.303 -0.354 RESID 63 (A): N 125.923 125.923 128.262 -2.339 RESID 63 (A): HA 4.538 4.538 4.393 0.145 RESID 63 (A): CA 50.268 50.268 50.670 -0.402 RESID 63 (A): CB 17.700 17.700 18.777 -1.077 RESID 63 (A): H 8.368 8.368 8.328 0.040 RESID 64 (P): HA 4.410 4.410 4.436 -0.026 RESID 64 (P): CA 62.897 62.897 62.874 0.023 RESID 64 (P): CB 31.924 31.924 30.650 1.274 RESID 65 (V): N 120.526 120.526 126.282 -5.756 RESID 65 (V): HA 4.073 4.073 4.150 -0.077 RESID 65 (V): CA 62.326 62.326 62.727 -0.401 RESID 65 (V): CB 32.080 32.080 31.919 0.161 RESID 65 (V): H 8.270 8.270 8.042 0.228 N HA C CA CB H RESID 3 (M): -1.324 -0.102 ----- -1.089 -0.502 0.005 RESID 4 (E): 3.531 -0.263 ----- 0.492 -0.025 0.048 RESID 5 (G): -0.597 ----- ----- 0.239 ----- 0.123 RESID 6 (Q): -2.016 -0.128 ----- 1.275 -0.104 0.431 RESID 7 (Q): 5.009 0.190 ----- -0.299 1.809 0.120 RESID 8 (N): 1.576 -0.237 ----- 0.362 -0.642 0.330 RESID 9 (L): -6.011 -0.033 ----- 0.648 1.789 -0.454 RESID 10 (A): 0.338 0.048 ----- -0.408 -0.996 0.549 RESID 11 (P): ----- -0.047 ----- 0.125 -0.529 ----- RESID 12 (G): 1.029 ----- ----- -0.215 ----- 0.022 RESID 13 (A): -3.949 -0.061 ----- -0.017 1.885 0.175 RESID 14 (R): -5.234 -0.437 ----- -1.244 -1.864 0.090 RESID 15 (C): -1.245 -0.668 ----- -0.139 4.632 -1.105 RESID 16 (G): 1.706 ----- ----- 0.131 ----- -0.058 RESID 17 (V): 0.858 0.158 ----- 0.051 0.870 0.775 RESID 18 (C): 1.082 0.004 ----- -0.393 0.812 -0.522 RESID 19 (G): 1.963 ----- ----- 1.587 ----- -0.405 RESID 20 (D): 1.693 0.121 ----- -0.902 2.168 0.936 RESID 21 (G): 2.540 ----- ----- -0.026 ----- 0.059 RESID 22 (T): 1.989 -0.225 ----- 0.493 -1.423 1.186 RESID 23 (D): 3.289 0.021 ----- 0.335 -1.445 0.524 RESID 24 (V): -5.326 -0.756 ----- 0.720 -0.787 -0.413 RESID 25 (L): -3.382 -0.203 ----- -1.156 -1.086 -0.113 RESID 26 (R): -3.834 -0.166 ----- -2.027 -0.518 -0.207 RESID 27 (C): 2.099 -0.883 ----- 1.921 1.439 0.817 RESID 28 (T): 2.547 -0.180 ----- -0.083 0.575 0.125 RESID 29 (H): 4.742 0.289 ----- 1.194 -0.234 0.675 RESID 30 (C): 5.232 -0.075 ----- 3.078 1.634 1.001 RESID 31 (A): -3.738 -0.301 ----- 2.728 -1.664 -0.886 RESID 32 (A): -0.570 -0.320 ----- 1.473 -1.417 0.706 RESID 33 (A): -3.285 -0.179 ----- -0.514 -0.064 -0.065 RESID 34 (F): -2.665 0.294 ----- -0.570 -1.581 0.355 RESID 35 (H): -3.554 0.011 ----- 1.644 -0.183 -0.048 RESID 36 (W): 2.584 -0.131 ----- 0.521 -0.499 0.333 RESID 37 (R): -5.071 0.052 ----- -1.705 -0.869 0.707 RESID 38 (C): 2.370 -0.222 ----- 1.704 3.535 -1.389 RESID 39 (H): 2.455 -0.233 ----- 1.404 3.803 -0.032 RESID 40 (F): -1.410 0.100 ----- -3.156 0.433 -0.242 RESID 41 (P): ----- 0.069 ----- 0.227 -0.017 ----- RESID 42 (A): -0.043 0.186 ----- -1.011 -0.015 0.085 RESID 43 (G): 3.786 ----- ----- 0.420 ----- 0.409 RESID 44 (T): -5.773 -0.128 ----- -0.614 0.694 -0.007 RESID 45 (S): -1.077 -0.422 ----- -0.030 -0.360 -0.012 RESID 46 (R): -1.594 0.540 ----- -0.639 1.475 -0.070 RESID 47 (P): ----- -0.109 ----- 0.277 -0.060 ----- RESID 48 (G): -0.354 ----- ----- 0.458 ----- 0.164 RESID 49 (T): -3.574 -0.110 ----- -0.915 1.293 -0.134 RESID 50 (G): 1.237 ----- ----- 1.777 ----- 1.125 RESID 51 (L): -2.622 -0.305 ----- 2.062 -0.934 -0.302 RESID 52 (R): 0.265 0.897 ----- -0.397 1.329 0.258 RESID 53 (C): 0.405 -1.050 ----- 0.207 0.286 0.344 RESID 54 (R): 1.267 -0.348 ----- 0.075 -0.595 1.645 RESID 55 (S): 3.182 -0.010 ----- 0.209 -0.397 0.299 RESID 56 (C): 2.344 -0.163 ----- 0.386 2.786 0.202 RESID 57 (S): 2.022 -0.262 ----- 1.161 0.136 -0.561 RESID 58 (G): -1.764 ----- ----- 0.442 ----- 0.393 RESID 59 (D): -0.201 -0.118 ----- 0.850 -0.044 0.294 RESID 60 (V): -3.045 -0.046 ----- -0.387 2.249 0.034 RESID 61 (T): 1.951 -0.215 ----- 0.628 0.101 0.551 RESID 62 (P): ----- -0.115 ----- 0.042 -0.354 ----- RESID 63 (A): -2.339 0.145 ----- -0.402 -1.077 0.040 RESID 64 (P): ----- -0.026 ----- 0.023 1.274 ----- RESID 65 (V): -5.756 -0.077 ----- -0.401 0.161 0.228 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 59 Average Difference: 0.324 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 72 Average Difference: 0.077 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 64 Average Difference: -0.202 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 55 Average Difference: -0.289 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 59 Average Difference: -0.161 +/- 0.528 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.688 123.688 124.887 -1.199 RESID 2 (A): HA 4.298 4.298 4.419 -0.121 RESID 2 (A): CA 52.710 52.710 52.012 0.698 RESID 2 (A): CB 19.235 19.235 17.955 1.280 RESID 2 (A): H 8.653 8.653 8.308 0.345 RESID 3 (M): N 119.289 119.289 121.680 -2.391 RESID 3 (M): HA 4.426 4.426 4.388 0.038 RESID 3 (M): CA 55.430 55.430 55.859 -0.429 RESID 3 (M): CB 32.532 32.532 33.350 -0.818 RESID 3 (M): H 8.545 8.545 8.279 0.266 RESID 4 (E): N 122.149 122.149 118.277 3.872 RESID 4 (E): HA 4.244 4.244 4.176 0.068 RESID 4 (E): CA 57.031 57.031 56.645 0.386 RESID 4 (E): CB 30.006 30.006 28.024 1.982 RESID 4 (E): H 8.440 8.440 8.341 0.099 RESID 5 (G): N 110.051 110.051 107.665 2.386 RESID 5 (G): CA 45.408 45.408 45.485 -0.077 RESID 5 (G): H 8.500 8.500 8.213 0.287 RESID 6 (Q): N 119.509 119.509 118.537 0.972 RESID 6 (Q): HA 4.286 4.286 4.466 -0.180 RESID 6 (Q): CA 56.000 56.000 55.268 0.732 RESID 6 (Q): CB 29.208 29.208 29.501 -0.293 RESID 6 (Q): H 8.242 8.242 7.846 0.396 RESID 7 (Q): N 121.049 121.049 119.047 2.002 RESID 7 (Q): HA 4.261 4.261 3.964 0.297 RESID 7 (Q): CA 56.104 56.104 56.075 0.029 RESID 7 (Q): CB 29.204 29.204 27.393 1.811 RESID 7 (Q): H 8.534 8.534 8.167 0.367 RESID 8 (N): N 119.289 119.289 120.061 -0.772 RESID 8 (N): HA 4.645 4.645 4.728 -0.083 RESID 8 (N): CA 53.107 53.107 54.184 -1.077 RESID 8 (N): CB 38.519 38.519 39.458 -0.939 RESID 8 (N): H 8.486 8.486 8.642 -0.156 RESID 9 (L): N 122.204 122.204 123.605 -1.401 RESID 9 (L): HA 4.291 4.291 4.273 0.018 RESID 9 (L): CA 54.716 54.716 54.779 -0.063 RESID 9 (L): CB 42.397 42.397 42.216 0.181 RESID 9 (L): H 8.145 8.145 8.288 -0.143 RESID 10 (A): N 126.188 126.188 130.888 -4.700 RESID 10 (A): HA 4.532 4.532 4.608 -0.076 RESID 10 (A): CA 50.337 50.337 49.993 0.344 RESID 10 (A): CB 17.793 17.793 18.668 -0.875 RESID 10 (A): H 8.324 8.324 8.307 0.017 RESID 11 (P): HA 4.364 4.364 4.437 -0.073 RESID 11 (P): CA 63.908 63.908 63.198 0.710 RESID 11 (P): CB 31.869 31.869 29.787 2.082 RESID 12 (G): N 108.951 108.951 109.106 -0.155 RESID 12 (G): CA 45.221 45.221 44.585 0.636 RESID 12 (G): H 8.501 8.501 8.398 0.103 RESID 13 (A): N 123.134 123.134 124.398 -1.264 RESID 13 (A): HA 4.234 4.234 4.433 -0.199 RESID 13 (A): CA 52.109 52.109 51.105 1.004 RESID 13 (A): CB 19.525 19.525 17.659 1.867 RESID 13 (A): H 7.957 7.957 8.115 -0.158 RESID 14 (R): N 116.759 116.759 119.997 -3.238 RESID 14 (R): HA 4.119 4.119 4.604 -0.485 RESID 14 (R): CA 53.810 53.810 55.044 -1.234 RESID 14 (R): CB 32.453 32.453 34.000 -1.547 RESID 14 (R): H 7.990 7.990 7.669 0.321 RESID 15 (C): N 123.688 123.688 124.795 -1.107 RESID 15 (C): HA 4.017 4.017 4.560 -0.543 RESID 15 (C): CA 59.110 59.110 58.785 0.326 RESID 15 (C): CB 31.057 31.057 27.354 3.703 RESID 15 (C): H 7.646 7.646 8.721 -1.075 RESID 16 (G): N 117.749 117.749 117.010 0.739 RESID 16 (G): CA 46.785 46.785 46.946 -0.161 RESID 16 (G): H 8.916 8.916 8.984 -0.068 RESID 17 (V): N 122.602 122.602 119.952 2.650 RESID 17 (V): HA 4.014 4.014 3.941 0.073 RESID 17 (V): CA 65.031 65.031 64.489 0.542 RESID 17 (V): CB 32.840 32.840 32.358 0.482 RESID 17 (V): H 8.856 8.856 7.841 1.015 RESID 18 (C): N 115.430 115.430 117.013 -1.583 RESID 18 (C): HA 4.926 4.926 4.759 0.167 RESID 18 (C): CA 58.179 58.179 59.688 -1.509 RESID 18 (C): CB 31.611 31.611 30.666 0.945 RESID 18 (C): H 7.758 7.758 8.081 -0.323 RESID 19 (G): N 113.040 113.040 108.604 4.436 RESID 19 (G): CA 46.357 46.357 45.028 1.329 RESID 19 (G): H 8.029 8.029 8.600 -0.571 RESID 20 (D): N 123.399 123.399 121.398 2.001 RESID 20 (D): HA 5.007 5.007 4.749 0.258 RESID 20 (D): CA 53.514 53.514 54.257 -0.743 RESID 20 (D): CB 44.542 44.542 42.641 1.901 RESID 20 (D): H 8.722 8.722 7.872 0.850 RESID 21 (G): N 111.371 111.371 107.862 3.509 RESID 21 (G): CA 45.107 45.107 45.062 0.045 RESID 21 (G): H 8.667 8.667 8.648 0.019 RESID 22 (T): N 118.220 118.220 118.021 0.199 RESID 22 (T): HA 3.979 3.979 4.288 -0.309 RESID 22 (T): CA 64.367 64.367 63.408 0.959 RESID 22 (T): CB 67.783 67.783 69.222 -1.439 RESID 22 (T): H 8.784 8.784 7.731 1.053 RESID 23 (D): N 127.251 127.251 123.081 4.170 RESID 23 (D): HA 4.301 4.301 4.277 0.024 RESID 23 (D): CA 55.427 55.427 55.426 0.001 RESID 23 (D): CB 39.039 39.039 40.155 -1.116 RESID 23 (D): H 9.376 9.376 8.888 0.488 RESID 24 (V): N 111.371 111.371 118.092 -6.721 RESID 24 (V): HA 3.560 3.560 4.265 -0.705 RESID 24 (V): CA 61.716 61.716 61.036 0.680 RESID 24 (V): CB 32.292 32.292 33.263 -0.971 RESID 24 (V): H 7.402 7.402 7.529 -0.127 RESID 25 (L): N 123.908 123.908 126.741 -2.833 RESID 25 (L): HA 4.339 4.339 4.608 -0.269 RESID 25 (L): CA 52.522 52.522 53.520 -0.998 RESID 25 (L): CB 42.442 42.442 44.147 -1.705 RESID 25 (L): H 8.328 8.328 8.706 -0.378 RESID 26 (R): N 116.626 116.626 119.258 -2.632 RESID 26 (R): HA 5.101 5.101 5.365 -0.264 RESID 26 (R): CA 52.655 52.655 54.061 -1.406 RESID 26 (R): CB 31.668 31.668 31.988 -0.320 RESID 26 (R): H 7.877 7.877 8.062 -0.185 RESID 27 (C): N 126.328 126.328 122.653 3.675 RESID 27 (C): HA 4.315 4.315 4.677 -0.362 RESID 27 (C): CA 60.398 60.398 59.313 1.085 RESID 27 (C): CB 30.667 30.667 27.892 2.775 RESID 27 (C): H 9.182 9.182 8.711 0.471 RESID 28 (T): N 122.470 122.470 121.522 0.948 RESID 28 (T): HA 4.166 4.166 4.293 -0.127 RESID 28 (T): CA 64.686 64.686 62.685 2.001 RESID 28 (T): CB 69.846 69.846 68.513 1.333 RESID 28 (T): H 8.956 8.956 8.941 0.015 RESID 29 (H): N 123.908 123.908 117.290 6.618 RESID 29 (H): HA 4.909 4.909 4.696 0.213 RESID 29 (H): CA 58.104 58.104 56.700 1.404 RESID 29 (H): CB 30.545 30.545 31.924 -1.379 RESID 29 (H): H 9.464 9.464 7.799 1.665 RESID 30 (C): N 119.946 119.946 117.373 2.573 RESID 30 (C): HA 4.811 4.811 4.731 0.080 RESID 30 (C): CA 59.090 59.090 57.388 1.702 RESID 30 (C): CB 32.898 32.898 31.078 1.819 RESID 30 (C): H 8.710 8.710 7.811 0.899 RESID 31 (A): N 120.477 120.477 124.497 -4.020 RESID 31 (A): HA 4.284 4.284 4.454 -0.170 RESID 31 (A): CA 54.490 54.490 51.933 2.557 RESID 31 (A): CB 17.418 17.418 18.871 -1.453 RESID 31 (A): H 7.626 7.626 8.467 -0.841 RESID 32 (A): N 125.524 125.524 126.499 -0.975 RESID 32 (A): HA 4.246 4.246 4.500 -0.254 RESID 32 (A): CA 53.840 53.840 52.695 1.145 RESID 32 (A): CB 20.334 20.334 21.460 -1.126 RESID 32 (A): H 9.152 9.152 8.334 0.818 RESID 33 (A): N 123.257 123.257 129.055 -5.798 RESID 33 (A): HA 5.410 5.410 5.505 -0.095 RESID 33 (A): CA 49.806 49.806 50.258 -0.452 RESID 33 (A): CB 19.628 19.628 19.691 -0.063 RESID 33 (A): H 8.490 8.490 8.902 -0.412 RESID 34 (F): N 118.220 118.220 121.565 -3.345 RESID 34 (F): HA 5.074 5.074 4.687 0.387 RESID 34 (F): CA 55.762 55.762 56.189 -0.427 RESID 34 (F): CB 39.222 39.222 41.084 -1.862 RESID 34 (F): H 8.948 8.948 8.709 0.239 RESID 35 (H): N 116.759 116.759 121.373 -4.614 RESID 35 (H): HA 4.886 4.886 4.855 0.031 RESID 35 (H): CA 56.138 56.138 54.915 1.223 RESID 35 (H): CB 32.023 32.023 31.228 0.795 RESID 35 (H): H 7.932 7.932 7.950 -0.018 RESID 36 (W): N 127.649 127.649 127.700 -0.051 RESID 36 (W): HA 4.438 4.438 4.606 -0.168 RESID 36 (W): CA 62.373 62.373 62.776 -0.403 RESID 36 (W): CB 29.324 29.324 29.865 -0.541 RESID 36 (W): H 9.421 9.421 9.102 0.319 RESID 37 (R): N 113.040 113.040 114.678 -1.638 RESID 37 (R): HA 4.404 4.404 4.505 -0.101 RESID 37 (R): CA 57.473 57.473 58.171 -0.698 RESID 37 (R): CB 29.167 29.167 29.519 -0.352 RESID 37 (R): H 9.075 9.075 8.540 0.535 RESID 38 (C): N 116.493 116.493 115.451 1.042 RESID 38 (C): HA 4.218 4.218 4.552 -0.334 RESID 38 (C): CA 62.459 62.459 59.970 2.489 RESID 38 (C): CB 29.676 29.676 27.024 2.652 RESID 38 (C): H 7.169 7.169 8.136 -0.967 RESID 39 (H): N 118.220 118.220 116.318 1.902 RESID 39 (H): HA 4.223 4.223 4.215 0.008 RESID 39 (H): CA 58.476 58.476 56.531 1.945 RESID 39 (H): CB 35.340 35.340 30.993 4.347 RESID 39 (H): H 7.562 7.562 7.588 -0.026 RESID 40 (F): N 117.157 117.157 117.243 -0.086 RESID 40 (F): HA 4.783 4.783 4.800 -0.017 RESID 40 (F): CA 52.659 52.659 54.882 -2.223 RESID 40 (F): CB 38.807 38.807 39.599 -0.792 RESID 40 (F): H 8.282 8.282 8.266 0.016 RESID 41 (P): HA 4.487 4.487 4.418 0.069 RESID 41 (P): CA 63.219 63.219 63.113 0.106 RESID 41 (P): CB 32.215 32.215 32.207 0.008 RESID 42 (A): N 123.001 123.001 125.697 -2.696 RESID 42 (A): HA 4.358 4.358 4.228 0.130 RESID 42 (A): CA 53.013 53.013 54.087 -1.074 RESID 42 (A): CB 18.641 18.641 18.745 -0.104 RESID 42 (A): H 8.635 8.635 8.624 0.011 RESID 43 (G): N 108.291 108.291 105.268 3.023 RESID 43 (G): CA 45.466 45.466 45.164 0.302 RESID 43 (G): H 8.529 8.529 8.223 0.306 RESID 44 (T): N 113.961 113.961 118.322 -4.361 RESID 44 (T): HA 4.424 4.424 4.421 0.003 RESID 44 (T): CA 62.074 62.074 62.729 -0.655 RESID 44 (T): CB 70.259 70.259 69.800 0.459 RESID 44 (T): H 7.971 7.971 7.848 0.123 RESID 45 (S): N 120.467 120.467 120.354 0.113 RESID 45 (S): HA 4.280 4.280 4.477 -0.197 RESID 45 (S): CA 58.274 58.274 58.277 -0.003 RESID 45 (S): CB 63.906 63.906 63.939 -0.033 RESID 45 (S): H 8.644 8.644 8.551 0.093 RESID 46 (R): N 124.196 124.196 126.655 -2.459 RESID 46 (R): HA 3.920 3.920 3.005 0.915 RESID 46 (R): CA 53.152 53.152 53.548 -0.396 RESID 46 (R): CB 29.902 29.902 29.273 0.629 RESID 46 (R): H 8.197 8.197 8.163 0.034 RESID 47 (P): HA 4.298 4.298 4.368 -0.070 RESID 47 (P): CA 62.818 62.818 62.403 0.415 RESID 47 (P): CB 32.186 32.186 32.503 -0.317 RESID 48 (G): N 108.071 108.071 109.292 -1.221 RESID 48 (G): CA 45.679 45.679 45.612 0.067 RESID 48 (G): H 8.492 8.492 8.639 -0.147 RESID 49 (T): N 111.151 111.151 113.645 -2.494 RESID 49 (T): HA 4.377 4.377 4.359 0.018 RESID 49 (T): CA 60.690 60.690 60.760 -0.070 RESID 49 (T): CB 70.332 70.332 68.011 2.321 RESID 49 (T): H 7.669 7.669 7.652 0.017 RESID 50 (G): N 110.491 110.491 108.941 1.550 RESID 50 (G): CA 46.181 46.181 44.488 1.693 RESID 50 (G): H 8.459 8.459 7.106 1.353 RESID 51 (L): N 121.407 121.407 123.291 -1.884 RESID 51 (L): HA 4.282 4.282 4.359 -0.077 RESID 51 (L): CA 56.368 56.368 55.065 1.303 RESID 51 (L): CB 42.819 42.819 42.403 0.416 RESID 51 (L): H 8.248 8.248 8.392 -0.144 RESID 52 (R): N 124.997 124.997 126.182 -1.185 RESID 52 (R): HA 5.847 5.847 4.845 1.002 RESID 52 (R): CA 54.131 54.131 54.792 -0.661 RESID 52 (R): CB 34.985 34.985 32.354 2.631 RESID 52 (R): H 8.639 8.639 8.512 0.127 RESID 53 (C): N 120.743 120.743 122.203 -1.460 RESID 53 (C): HA 3.493 3.493 5.014 -1.521 RESID 53 (C): CA 57.204 57.204 57.071 0.133 RESID 53 (C): CB 30.779 30.779 30.713 0.066 RESID 53 (C): H 8.933 8.933 8.509 0.424 RESID 54 (R): N 121.407 121.407 120.267 1.140 RESID 54 (R): HA 3.810 3.810 4.284 -0.474 RESID 54 (R): CA 59.387 59.387 59.421 -0.034 RESID 54 (R): CB 28.883 28.883 29.497 -0.614 RESID 54 (R): H 10.380 10.380 8.805 1.575 RESID 55 (S): N 117.300 117.300 114.992 2.308 RESID 55 (S): HA 4.258 4.258 4.314 -0.056 RESID 55 (S): CA 61.216 61.216 61.479 -0.263 RESID 55 (S): CB 62.830 62.830 62.936 -0.106 RESID 55 (S): H 8.228 8.228 8.267 -0.039 RESID 56 (C): N 122.602 122.602 119.901 2.701 RESID 56 (C): HA 4.186 4.186 4.451 -0.265 RESID 56 (C): CA 61.242 61.242 61.086 0.156 RESID 56 (C): CB 29.916 29.916 27.045 2.871 RESID 56 (C): H 7.999 7.999 7.773 0.226 RESID 57 (S): N 115.430 115.430 114.486 0.944 RESID 57 (S): HA 4.266 4.266 4.449 -0.183 RESID 57 (S): CA 59.992 59.992 60.542 -0.550 RESID 57 (S): CB 63.492 63.492 63.024 0.468 RESID 57 (S): H 7.938 7.938 8.661 -0.723 RESID 58 (G): N 109.391 109.391 110.993 -1.602 RESID 58 (G): CA 45.426 45.426 45.317 0.109 RESID 58 (G): H 8.013 8.013 7.682 0.331 RESID 59 (D): N 120.345 120.345 123.486 -3.141 RESID 59 (D): HA 4.591 4.591 4.792 -0.201 RESID 59 (D): CA 54.292 54.292 54.098 0.194 RESID 59 (D): CB 41.083 41.083 40.590 0.493 RESID 59 (D): H 8.130 8.130 8.374 -0.244 RESID 60 (V): N 119.548 119.548 124.960 -5.412 RESID 60 (V): HA 4.158 4.158 4.295 -0.137 RESID 60 (V): CA 61.915 61.915 62.439 -0.524 RESID 60 (V): CB 32.515 32.515 32.006 0.509 RESID 60 (V): H 8.072 8.072 8.008 0.064 RESID 61 (T): N 121.407 121.407 122.136 -0.729 RESID 61 (T): HA 4.509 4.509 4.700 -0.191 RESID 61 (T): CA 59.848 59.848 58.986 0.862 RESID 61 (T): CB 69.602 69.602 68.766 0.836 RESID 61 (T): H 8.335 8.335 8.284 0.051 RESID 62 (P): HA 4.362 4.362 4.376 -0.014 RESID 62 (P): CA 62.903 62.903 62.711 0.192 RESID 62 (P): CB 31.949 31.949 32.282 -0.333 RESID 63 (A): N 125.923 125.923 126.850 -0.927 RESID 63 (A): HA 4.538 4.538 4.351 0.187 RESID 63 (A): CA 50.268 50.268 51.036 -0.768 RESID 63 (A): CB 17.700 17.700 19.228 -1.528 RESID 63 (A): H 8.368 8.368 8.324 0.044 RESID 64 (P): HA 4.410 4.410 4.466 -0.056 RESID 64 (P): CA 62.897 62.897 62.768 0.129 RESID 64 (P): CB 31.924 31.924 29.822 2.102 RESID 65 (V): N 120.526 120.526 122.741 -2.215 RESID 65 (V): HA 4.073 4.073 4.147 -0.074 RESID 65 (V): CA 62.326 62.326 62.429 -0.103 RESID 65 (V): CB 32.080 32.080 32.321 -0.240 RESID 65 (V): H 8.270 8.270 8.095 0.175 N HA C CA CB H RESID 3 (M): -2.391 0.038 ----- -0.429 -0.818 0.266 RESID 4 (E): 3.872 0.068 ----- 0.386 1.982 0.099 RESID 5 (G): 2.386 ----- ----- -0.077 ----- 0.287 RESID 6 (Q): 0.972 -0.180 ----- 0.732 -0.293 0.396 RESID 7 (Q): 2.002 0.297 ----- 0.029 1.811 0.367 RESID 8 (N): -0.772 -0.083 ----- -1.077 -0.939 -0.156 RESID 9 (L): -1.401 0.018 ----- -0.063 0.181 -0.143 RESID 10 (A): -4.700 -0.076 ----- 0.344 -0.875 0.017 RESID 11 (P): ----- -0.073 ----- 0.710 2.082 ----- RESID 12 (G): -0.155 ----- ----- 0.636 ----- 0.103 RESID 13 (A): -1.264 -0.199 ----- 1.004 1.867 -0.158 RESID 14 (R): -3.238 -0.485 ----- -1.234 -1.547 0.321 RESID 15 (C): -1.107 -0.543 ----- 0.326 3.703 -1.075 RESID 16 (G): 0.739 ----- ----- -0.161 ----- -0.068 RESID 17 (V): 2.650 0.073 ----- 0.542 0.482 1.015 RESID 18 (C): -1.583 0.167 ----- -1.509 0.945 -0.323 RESID 19 (G): 4.436 ----- ----- 1.329 ----- -0.571 RESID 20 (D): 2.001 0.258 ----- -0.743 1.901 0.850 RESID 21 (G): 3.509 ----- ----- 0.045 ----- 0.019 RESID 22 (T): 0.199 -0.309 ----- 0.959 -1.439 1.053 RESID 23 (D): 4.170 0.024 ----- 0.001 -1.116 0.488 RESID 24 (V): -6.721 -0.705 ----- 0.680 -0.971 -0.127 RESID 25 (L): -2.833 -0.269 ----- -0.998 -1.705 -0.378 RESID 26 (R): -2.632 -0.264 ----- -1.406 -0.320 -0.185 RESID 27 (C): 3.675 -0.362 ----- 1.085 2.775 0.471 RESID 28 (T): 0.948 -0.127 ----- 2.001 1.333 0.015 RESID 29 (H): 6.618 0.213 ----- 1.404 -1.379 1.665 RESID 30 (C): 2.573 0.080 ----- 1.702 1.819 0.899 RESID 31 (A): -4.020 -0.170 ----- 2.557 -1.453 -0.841 RESID 32 (A): -0.975 -0.254 ----- 1.145 -1.126 0.818 RESID 33 (A): -5.798 -0.095 ----- -0.452 -0.063 -0.412 RESID 34 (F): -3.345 0.387 ----- -0.427 -1.862 0.239 RESID 35 (H): -4.614 0.031 ----- 1.223 0.795 -0.018 RESID 36 (W): -0.051 -0.168 ----- -0.403 -0.541 0.319 RESID 37 (R): -1.638 -0.101 ----- -0.698 -0.352 0.535 RESID 38 (C): 1.042 -0.334 ----- 2.489 2.652 -0.967 RESID 39 (H): 1.902 0.008 ----- 1.945 4.347 -0.026 RESID 40 (F): -0.086 -0.017 ----- -2.223 -0.792 0.016 RESID 41 (P): ----- 0.069 ----- 0.106 0.008 ----- RESID 42 (A): -2.696 0.130 ----- -1.074 -0.104 0.011 RESID 43 (G): 3.023 ----- ----- 0.302 ----- 0.306 RESID 44 (T): -4.361 0.003 ----- -0.655 0.459 0.123 RESID 45 (S): 0.113 -0.197 ----- -0.003 -0.033 0.093 RESID 46 (R): -2.459 0.915 ----- -0.396 0.629 0.034 RESID 47 (P): ----- -0.070 ----- 0.415 -0.317 ----- RESID 48 (G): -1.221 ----- ----- 0.067 ----- -0.147 RESID 49 (T): -2.494 0.018 ----- -0.070 2.321 0.017 RESID 50 (G): 1.550 ----- ----- 1.693 ----- 1.353 RESID 51 (L): -1.884 -0.077 ----- 1.303 0.416 -0.144 RESID 52 (R): -1.185 1.002 ----- -0.661 2.631 0.127 RESID 53 (C): -1.460 -1.521 ----- 0.133 0.066 0.424 RESID 54 (R): 1.140 -0.474 ----- -0.034 -0.614 1.575 RESID 55 (S): 2.308 -0.056 ----- -0.263 -0.106 -0.039 RESID 56 (C): 2.701 -0.265 ----- 0.156 2.871 0.226 RESID 57 (S): 0.944 -0.183 ----- -0.550 0.468 -0.723 RESID 58 (G): -1.602 ----- ----- 0.109 ----- 0.331 RESID 59 (D): -3.141 -0.201 ----- 0.194 0.493 -0.244 RESID 60 (V): -5.412 -0.137 ----- -0.524 0.509 0.064 RESID 61 (T): -0.729 -0.191 ----- 0.862 0.836 0.051 RESID 62 (P): ----- -0.014 ----- 0.192 -0.333 ----- RESID 63 (A): -0.927 0.187 ----- -0.768 -1.528 0.044 RESID 64 (P): ----- -0.056 ----- 0.129 2.102 ----- RESID 65 (V): -2.215 -0.074 ----- -0.103 -0.240 0.175 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 59 Average Difference: 0.455 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 72 Average Difference: 0.041 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 64 Average Difference: -0.197 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 55 Average Difference: -0.416 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 59 Average Difference: -0.149 +/- 0.534 ppm