For BMRB entry 18349: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.728 -0.477 RESID 3 (L): CA 55.335 55.335 54.831 0.504 RESID 3 (L): CB 42.301 42.301 42.883 -0.582 RESID 4 (M): N 121.761 121.761 121.989 -0.228 RESID 4 (M): HA 4.422 4.422 4.693 -0.271 RESID 4 (M): CA 55.404 55.404 55.078 0.327 RESID 4 (M): CB 33.059 33.059 33.543 -0.484 RESID 5 (D): N 122.449 122.449 122.428 0.021 RESID 5 (D): HA 4.579 4.579 4.764 -0.185 RESID 5 (D): CA 54.696 54.696 53.746 0.950 RESID 5 (D): CB 41.307 41.307 41.884 -0.577 RESID 6 (E): N 121.856 121.856 119.448 2.408 RESID 6 (E): HA 4.274 4.274 4.721 -0.447 RESID 6 (E): CA 56.907 56.907 54.864 2.043 RESID 6 (E): CB 30.047 30.047 31.717 -1.670 RESID 7 (G): N 110.268 110.268 108.567 1.701 RESID 7 (G): CA 45.538 45.538 44.810 0.728 RESID 8 (A): N 123.141 123.141 122.967 0.174 RESID 8 (A): HA 4.523 4.523 4.737 -0.214 RESID 8 (A): CA 51.850 51.850 51.597 0.253 RESID 8 (A): CB 20.732 20.732 19.552 1.180 RESID 9 (V): N 120.521 120.521 121.992 -1.471 RESID 9 (V): HA 4.219 4.219 4.514 -0.295 RESID 9 (V): CA 61.901 61.901 61.730 0.172 RESID 9 (V): CB 33.936 33.936 32.767 1.169 RESID 10 (L): N 128.790 128.790 125.564 3.226 RESID 10 (L): HA 4.659 4.659 5.015 -0.356 RESID 10 (L): CA 54.202 54.202 53.899 0.303 RESID 10 (L): CB 43.815 43.815 43.445 0.370 RESID 11 (T): HA 5.349 5.349 4.616 0.733 RESID 11 (T): CA 60.386 60.386 61.567 -1.181 RESID 11 (T): CB 72.001 72.001 70.408 1.593 RESID 12 (L): HA 4.461 4.461 4.649 -0.188 RESID 12 (L): CA 54.421 54.421 53.917 0.504 RESID 12 (L): CB 43.433 43.433 44.694 -1.261 RESID 13 (A): N 125.942 125.942 126.625 -0.683 RESID 13 (A): HA 4.311 4.311 4.334 -0.023 RESID 13 (A): CA 51.973 51.973 51.783 0.190 RESID 13 (A): CB 20.258 20.258 19.310 0.948 RESID 14 (A): N 125.619 125.619 127.612 -1.993 RESID 14 (A): HA 4.121 4.121 4.210 -0.089 RESID 14 (A): CA 54.677 54.677 52.001 2.676 RESID 14 (A): CB 18.366 18.366 18.358 0.008 RESID 15 (D): N 114.584 114.584 120.698 -6.114 RESID 15 (D): HA 4.482 4.482 4.219 0.263 RESID 15 (D): CA 52.858 52.858 56.642 -3.784 RESID 15 (D): CB 40.064 40.064 39.352 0.712 RESID 16 (L): N 115.700 115.700 118.920 -3.220 RESID 16 (L): HA 3.667 3.667 4.191 -0.524 RESID 16 (L): CA 56.389 56.389 56.655 -0.266 RESID 16 (L): CB 40.261 40.261 42.359 -2.098 RESID 17 (S): N 112.160 112.160 112.501 -0.341 RESID 17 (S): HA 4.389 4.389 4.444 -0.055 RESID 17 (S): CA 59.732 59.732 58.721 1.011 RESID 17 (S): CB 64.092 64.092 64.083 0.009 RESID 18 (S): N 114.973 114.973 115.457 -0.484 RESID 18 (S): HA 5.024 5.024 4.710 0.314 RESID 18 (S): CA 56.996 56.996 57.480 -0.484 RESID 18 (S): CB 65.549 65.549 66.198 -0.649 RESID 19 (A): N 122.800 122.800 125.167 -2.367 RESID 19 (A): HA 4.993 4.993 4.425 0.568 RESID 19 (A): CA 50.637 50.637 52.608 -1.971 RESID 19 (A): CB 23.521 23.521 19.009 4.512 RESID 20 (T): N 115.578 115.578 120.880 -5.302 RESID 20 (T): HA 5.016 5.016 4.365 0.651 RESID 20 (T): CA 61.219 61.219 62.952 -1.733 RESID 20 (T): CB 71.159 71.159 68.976 2.183 RESID 21 (L): N 126.796 126.796 127.128 -0.332 RESID 21 (L): HA 4.721 4.721 4.639 0.082 RESID 21 (L): CA 53.679 53.679 54.459 -0.780 RESID 21 (L): CB 44.900 44.900 45.185 -0.285 RESID 22 (D): N 124.700 124.700 124.432 0.268 RESID 22 (D): HA 4.757 4.757 4.717 0.040 RESID 22 (D): CA 54.017 54.017 53.938 0.079 RESID 22 (D): CB 41.983 41.983 42.022 -0.039 RESID 23 (I): N 124.629 124.629 122.448 2.181 RESID 23 (I): HA 4.031 4.031 4.233 -0.202 RESID 23 (I): CA 59.629 59.629 60.598 -0.969 RESID 23 (I): CB 38.062 38.062 40.050 -1.988 RESID 24 (S): N 125.361 125.361 124.964 0.397 RESID 24 (S): HA 4.398 4.398 4.543 -0.145 RESID 24 (S): CA 58.184 58.184 58.895 -0.711 RESID 24 (S): CB 64.557 64.557 63.184 1.373 RESID 25 (K): N 124.630 124.630 125.423 -0.793 RESID 25 (K): HA 4.181 4.181 4.407 -0.226 RESID 25 (K): CA 58.427 58.427 55.755 2.672 RESID 25 (K): CB 32.042 32.042 32.298 -0.256 RESID 26 (Q): N 117.379 117.379 118.475 -1.096 RESID 26 (Q): HA 4.066 4.066 4.273 -0.207 RESID 26 (Q): CA 59.321 59.321 55.889 3.432 RESID 26 (Q): CB 28.773 28.773 29.477 -0.705 RESID 27 (W): N 118.412 118.412 120.342 -1.930 RESID 27 (W): HA 4.561 4.561 5.018 -0.457 RESID 27 (W): CA 60.228 60.228 56.986 3.242 RESID 27 (W): CB 30.121 30.121 29.740 0.381 RESID 28 (S): N 117.604 117.604 115.803 1.801 RESID 28 (S): HA 4.009 4.009 4.317 -0.308 RESID 28 (S): CA 62.130 62.130 59.773 2.357 RESID 28 (S): CB 62.273 62.273 63.335 -1.062 RESID 29 (N): N 121.383 121.383 120.708 0.675 RESID 29 (N): HA 4.595 4.595 4.657 -0.062 RESID 29 (N): CA 55.824 55.824 53.170 2.654 RESID 29 (N): CB 38.163 38.163 38.258 -0.095 RESID 30 (V): CA 56.222 56.222 61.066 -4.844 RESID 30 (V): CB 29.494 29.494 30.685 -1.191 RESID 31 (F): N 121.135 121.135 119.051 2.084 RESID 31 (F): HA 3.517 3.517 4.005 -0.488 RESID 31 (F): CA 62.835 62.835 57.994 4.841 RESID 31 (F): CB 40.156 40.156 36.319 3.837 RESID 32 (N): N 117.099 117.099 118.901 -1.802 RESID 32 (N): HA 4.368 4.368 4.315 0.053 RESID 32 (N): CA 57.015 57.015 55.875 1.140 RESID 32 (N): CB 38.839 38.839 38.604 0.235 RESID 33 (I): N 120.541 120.541 118.934 1.607 RESID 33 (I): HA 3.789 3.789 3.974 -0.185 RESID 33 (I): CA 64.520 64.520 64.105 0.415 RESID 33 (I): CB 38.339 38.339 37.776 0.562 RESID 34 (L): N 121.099 121.099 119.077 2.022 RESID 34 (L): HA 3.858 3.858 3.782 0.076 RESID 34 (L): CA 57.819 57.819 57.938 -0.119 RESID 34 (L): CB 40.665 40.665 41.117 -0.452 RESID 35 (R): N 122.638 122.638 120.122 2.516 RESID 35 (R): HA 3.856 3.856 4.119 -0.263 RESID 35 (R): CA 59.121 59.121 59.569 -0.448 RESID 35 (R): CB 29.849 29.849 30.226 -0.377 RESID 36 (E): N 120.533 120.533 119.218 1.315 RESID 36 (E): HA 4.110 4.110 4.219 -0.109 RESID 36 (E): CA 58.210 58.210 58.925 -0.715 RESID 36 (E): CB 29.729 29.729 29.644 0.085 RESID 37 (N): N 115.321 115.321 114.595 0.726 RESID 37 (N): HA 4.838 4.838 4.955 -0.117 RESID 37 (N): CA 53.744 53.744 53.717 0.027 RESID 37 (N): CB 40.546 40.546 39.622 0.924 RESID 38 (D): N 111.921 111.921 117.563 -5.642 RESID 38 (D): HA 4.685 4.685 4.488 0.197 RESID 38 (D): CA 56.511 56.511 55.626 0.885 RESID 38 (D): CB 38.202 38.202 38.645 -0.443 RESID 39 (F): N 114.378 114.378 118.163 -3.785 RESID 39 (F): HA 4.584 4.584 4.411 0.173 RESID 39 (F): CA 59.418 59.418 58.353 1.065 RESID 39 (F): CB 38.965 38.965 39.282 -0.317 RESID 40 (E): N 115.531 115.531 118.452 -2.921 RESID 40 (E): HA 3.908 3.908 4.147 -0.239 RESID 40 (E): CA 56.255 56.255 55.990 0.265 RESID 40 (E): CB 28.726 28.726 29.004 -0.278 RESID 41 (P): HA 5.293 5.293 4.535 0.758 RESID 41 (P): CA 61.899 61.899 62.389 -0.490 RESID 41 (P): CB 33.151 33.151 32.479 0.672 RESID 42 (K): N 118.255 118.255 119.504 -1.249 RESID 42 (K): HA 4.700 4.700 4.454 0.246 RESID 42 (K): CA 55.476 55.476 56.230 -0.754 RESID 42 (K): CB 36.723 36.723 33.402 3.321 RESID 43 (F): N 122.245 122.245 116.440 5.805 RESID 43 (F): HA 5.445 5.445 4.402 1.043 RESID 43 (F): CA 57.496 57.496 58.171 -0.675 RESID 43 (F): CB 41.129 41.129 39.689 1.440 RESID 44 (L): N 124.272 124.272 125.097 -0.825 RESID 44 (L): HA 4.813 4.813 4.392 0.421 RESID 44 (L): CA 53.210 53.210 55.325 -2.115 RESID 44 (L): CB 44.365 44.365 41.013 3.352 RESID 45 (C): N 120.218 120.218 124.116 -3.898 RESID 45 (C): HA 5.190 5.190 4.608 0.582 RESID 45 (C): CA 56.881 56.881 57.494 -0.613 RESID 45 (C): CB 30.509 30.509 30.642 -0.133 RESID 46 (E): N 127.444 127.444 123.576 3.868 RESID 46 (E): HA 4.602 4.602 4.383 0.219 RESID 46 (E): CA 55.198 55.198 56.102 -0.904 RESID 46 (E): CB 32.378 32.378 28.157 4.221 RESID 47 (V): N 126.664 126.664 123.401 3.263 RESID 47 (V): HA 4.732 4.732 4.013 0.719 RESID 47 (V): CA 61.110 61.110 62.165 -1.055 RESID 47 (V): CB 33.464 33.464 32.833 0.631 RESID 48 (K): N 124.434 124.434 125.144 -0.710 RESID 48 (K): HA 4.867 4.867 4.570 0.297 RESID 48 (K): CA 54.152 54.152 55.728 -1.576 RESID 48 (K): CB 36.771 36.771 32.591 4.180 RESID 49 (L): N 124.048 124.048 126.799 -2.751 RESID 49 (L): HA 4.911 4.911 4.397 0.514 RESID 49 (L): CA 53.967 53.967 54.539 -0.572 RESID 49 (L): CB 45.981 45.981 41.110 4.871 RESID 50 (A): N 130.149 130.149 128.723 1.426 RESID 50 (A): HA 5.840 5.840 5.404 0.436 RESID 50 (A): CA 49.275 49.275 50.760 -1.484 RESID 50 (A): CB 23.034 23.034 18.809 4.225 RESID 51 (F): N 115.001 115.001 121.235 -6.234 RESID 51 (F): HA 4.811 4.811 5.056 -0.245 RESID 51 (F): CA 56.735 56.735 55.074 1.661 RESID 51 (F): CB 39.262 39.262 41.388 -2.126 RESID 52 (K): N 122.139 122.139 122.791 -0.652 RESID 52 (K): HA 4.904 4.904 4.653 0.251 RESID 52 (K): CA 55.370 55.370 55.955 -0.585 RESID 52 (K): CB 34.075 34.075 31.855 2.220 RESID 53 (C): N 125.893 125.893 127.746 -1.853 RESID 53 (C): HA 4.801 4.801 4.782 0.019 RESID 53 (C): CA 58.656 58.656 57.963 0.693 RESID 53 (C): CB 28.954 28.954 29.434 -0.480 RESID 54 (D): N 131.027 131.027 128.602 2.425 RESID 54 (D): HA 4.356 4.356 4.387 -0.031 RESID 54 (D): CA 55.789 55.789 55.372 0.417 RESID 54 (D): CB 39.842 39.842 40.746 -0.904 RESID 55 (G): N 104.172 104.172 104.971 -0.799 RESID 55 (G): CA 45.685 45.685 45.032 0.653 RESID 56 (E): N 120.557 120.557 120.140 0.417 RESID 56 (E): HA 4.639 4.639 4.831 -0.192 RESID 56 (E): CA 54.069 54.069 53.955 0.114 RESID 56 (E): CB 33.498 33.498 32.047 1.451 RESID 57 (I): N 123.029 123.029 122.897 0.132 RESID 57 (I): HA 4.356 4.356 4.591 -0.235 RESID 57 (I): CA 59.809 59.809 59.842 -0.033 RESID 57 (I): CB 36.876 36.876 36.828 0.048 RESID 58 (K): N 130.275 130.275 129.329 0.946 RESID 58 (K): HA 4.190 4.190 4.392 -0.202 RESID 58 (K): CA 52.259 52.259 53.145 -0.886 RESID 58 (K): CB 33.114 33.114 34.058 -0.944 RESID 59 (T): N 112.811 112.811 114.069 -1.258 RESID 59 (T): HA 5.100 5.100 4.803 0.297 RESID 59 (T): CA 60.409 60.409 60.883 -0.474 RESID 59 (T): CB 70.886 70.886 68.987 1.899 RESID 60 (F): N 121.789 121.789 126.869 -5.080 RESID 60 (F): HA 4.768 4.768 4.704 0.064 RESID 60 (F): CA 57.623 57.623 57.154 0.469 RESID 60 (F): CB 44.138 44.138 39.924 4.214 RESID 61 (S): N 116.498 116.498 118.175 -1.677 RESID 61 (S): HA 4.876 4.876 4.598 0.278 RESID 61 (S): CA 58.232 58.232 59.414 -1.182 RESID 61 (S): CB 64.611 64.611 64.062 0.549 RESID 62 (D): N 117.813 117.813 120.669 -2.856 RESID 62 (D): HA 5.076 5.076 4.888 0.188 RESID 62 (D): CA 53.246 53.246 53.156 0.090 RESID 62 (D): CB 44.175 44.175 42.398 1.777 RESID 63 (L): N 122.385 122.385 126.401 -4.016 RESID 63 (L): HA 3.823 3.823 4.143 -0.320 RESID 63 (L): CA 56.818 56.818 57.164 -0.346 RESID 63 (L): CB 41.975 41.975 42.055 -0.080 RESID 64 (Q): N 121.981 121.981 120.123 1.858 RESID 64 (Q): HA 4.010 4.010 4.059 -0.049 RESID 64 (Q): CA 59.379 59.379 59.041 0.338 RESID 64 (Q): CB 27.595 27.595 28.037 -0.442 RESID 65 (S): N 118.758 118.758 115.475 3.283 RESID 65 (S): HA 4.220 4.220 4.295 -0.075 RESID 65 (S): CA 62.205 62.205 61.627 0.578 RESID 65 (S): CB 62.355 62.355 62.915 -0.560 RESID 66 (L): N 125.879 125.879 123.568 2.311 RESID 66 (L): HA 3.181 3.181 3.829 -0.648 RESID 66 (L): CA 58.139 58.139 57.046 1.093 RESID 66 (L): CB 41.269 41.269 41.362 -0.093 RESID 67 (R): N 121.270 121.270 119.718 1.552 RESID 67 (R): HA 3.611 3.611 3.916 -0.305 RESID 67 (R): CA 59.995 59.995 59.846 0.149 RESID 67 (R): CB 29.825 29.825 29.883 -0.058 RESID 68 (K): N 120.624 120.624 117.590 3.034 RESID 68 (K): HA 3.951 3.951 4.146 -0.195 RESID 68 (K): CA 59.482 59.482 59.124 0.358 RESID 68 (K): CB 32.293 32.293 32.300 -0.007 RESID 69 (F): N 122.104 122.104 120.438 1.666 RESID 69 (F): HA 4.256 4.256 4.434 -0.178 RESID 69 (F): CA 61.215 61.215 60.075 1.140 RESID 69 (F): CB 40.171 40.171 39.911 0.260 RESID 70 (A): N 121.297 121.297 120.179 1.118 RESID 70 (A): HA 3.732 3.732 3.815 -0.083 RESID 70 (A): CA 54.455 54.455 54.343 0.112 RESID 70 (A): CB 18.697 18.697 18.492 0.205 RESID 71 (S): N 109.734 109.734 113.022 -3.288 RESID 71 (S): HA 3.948 3.948 4.157 -0.209 RESID 71 (S): CA 60.995 60.995 61.222 -0.227 RESID 71 (S): CB 63.451 63.451 63.490 -0.039 RESID 72 (Q): N 118.485 118.485 119.327 -0.842 RESID 72 (Q): HA 4.307 4.307 4.312 -0.005 RESID 72 (Q): CA 55.144 55.144 56.378 -1.234 RESID 72 (Q): CB 29.619 29.619 29.054 0.565 RESID 73 (K): N 121.680 121.680 122.668 -0.988 RESID 73 (K): HA 4.597 4.597 4.258 0.339 RESID 73 (K): CA 53.219 53.219 54.587 -1.368 RESID 73 (K): CB 33.143 33.143 31.122 2.021 RESID 74 (S): CA 62.000 62.000 61.462 0.538 RESID 74 (S): CB 62.392 62.392 62.845 -0.453 RESID 75 (S): N 115.269 115.269 117.302 -2.033 RESID 75 (S): HA 4.299 4.299 4.171 0.128 RESID 75 (S): CA 59.939 59.939 61.735 -1.796 RESID 75 (S): CB 62.592 62.592 62.731 -0.139 RESID 76 (M): N 119.989 119.989 120.596 -0.607 RESID 76 (M): HA 4.338 4.338 4.423 -0.085 RESID 76 (M): CA 57.159 57.159 57.708 -0.549 RESID 76 (M): CB 34.819 34.819 32.223 2.596 RESID 77 (K): N 121.432 121.432 120.879 0.553 RESID 77 (K): HA 3.613 3.613 4.031 -0.418 RESID 77 (K): CA 60.133 60.133 59.496 0.637 RESID 77 (K): CB 32.259 32.259 32.275 -0.016 RESID 78 (E): N 117.200 117.200 116.457 0.743 RESID 78 (E): HA 4.129 4.129 4.197 -0.068 RESID 78 (E): CA 57.530 57.530 57.258 0.272 RESID 78 (E): CB 29.525 29.525 29.940 -0.415 RESID 79 (L): N 119.315 119.315 118.096 1.219 RESID 79 (L): HA 4.024 4.024 4.270 -0.246 RESID 79 (L): CA 57.082 57.082 56.515 0.567 RESID 79 (L): CB 42.871 42.871 42.984 -0.113 RESID 80 (L): N 114.760 114.760 116.837 -2.077 RESID 80 (L): HA 4.296 4.296 4.277 0.019 RESID 80 (L): CA 53.874 53.874 55.778 -1.904 RESID 80 (L): CB 41.708 41.708 41.146 0.562 RESID 81 (K): N 120.468 120.468 118.651 1.817 RESID 81 (K): HA 3.912 3.912 4.118 -0.206 RESID 81 (K): CA 59.201 59.201 58.702 0.499 RESID 81 (K): CB 32.409 32.409 31.515 0.894 RESID 82 (D): N 118.031 118.031 118.755 -0.724 RESID 82 (D): HA 4.693 4.693 4.486 0.207 RESID 82 (D): CA 55.118 55.118 56.378 -1.260 RESID 82 (D): CB 41.445 41.445 41.794 -0.349 RESID 83 (V): N 115.842 115.842 113.476 2.366 RESID 83 (V): HA 4.192 4.192 4.219 -0.027 RESID 83 (V): CA 61.812 61.812 62.789 -0.977 RESID 83 (V): CB 32.753 32.753 33.376 -0.623 RESID 84 (L): N 123.084 123.084 122.110 0.974 RESID 84 (L): HA 4.542 4.542 4.848 -0.306 RESID 84 (L): CA 52.038 52.038 51.847 0.191 RESID 84 (L): CB 42.140 42.140 42.708 -0.568 RESID 85 (P): HA 4.336 4.336 4.384 -0.048 RESID 85 (P): CA 62.853 62.853 63.292 -0.439 RESID 85 (P): CB 32.178 32.178 31.473 0.705 RESID 86 (Q): N 121.533 121.533 122.988 -1.455 RESID 86 (Q): HA 4.144 4.144 4.535 -0.391 RESID 86 (Q): CA 55.689 55.689 54.834 0.855 RESID 86 (Q): CB 29.618 29.618 30.466 -0.848 RESID 87 (K): N 123.688 123.688 122.939 0.749 RESID 87 (K): HA 4.246 4.246 4.382 -0.136 RESID 87 (K): CA 56.241 56.241 56.709 -0.468 RESID 87 (K): CB 33.528 33.528 33.151 0.377 N HA C CA CB H RESID 4 (M): -0.228 -0.271 ----- 0.327 -0.484 ----- RESID 5 (D): 0.021 -0.185 ----- 0.950 -0.577 ----- RESID 6 (E): 2.408 -0.447 ----- 2.043 -1.670 ----- RESID 7 (G): 1.701 ----- ----- 0.728 ----- ----- RESID 8 (A): 0.174 -0.214 ----- 0.253 1.180 ----- RESID 9 (V): -1.471 -0.295 ----- 0.172 1.169 ----- RESID 10 (L): 3.226 -0.356 ----- 0.303 0.370 ----- RESID 11 (T): ----- 0.733 ----- -1.181 1.593 ----- RESID 12 (L): ----- -0.188 ----- 0.504 -1.261 ----- RESID 13 (A): -0.683 -0.023 ----- 0.190 0.948 ----- RESID 14 (A): -1.993 -0.089 ----- 2.676 0.008 ----- RESID 15 (D): -6.114 0.263 ----- -3.784 0.712 ----- RESID 16 (L): -3.220 -0.524 ----- -0.266 -2.098 ----- RESID 17 (S): -0.341 -0.055 ----- 1.011 0.009 ----- RESID 18 (S): -0.484 0.314 ----- -0.484 -0.649 ----- RESID 19 (A): -2.367 0.568 ----- -1.971 4.512 ----- RESID 20 (T): -5.302 0.651 ----- -1.733 2.183 ----- RESID 21 (L): -0.332 0.082 ----- -0.780 -0.285 ----- RESID 22 (D): 0.268 0.040 ----- 0.079 -0.039 ----- RESID 23 (I): 2.181 -0.202 ----- -0.969 -1.988 ----- RESID 24 (S): 0.397 -0.145 ----- -0.711 1.373 ----- RESID 25 (K): -0.793 -0.226 ----- 2.672 -0.256 ----- RESID 26 (Q): -1.096 -0.207 ----- 3.432 -0.705 ----- RESID 27 (W): -1.930 -0.457 ----- 3.242 0.381 ----- RESID 28 (S): 1.801 -0.308 ----- 2.357 -1.062 ----- RESID 29 (N): 0.675 -0.062 ----- 2.654 -0.095 ----- RESID 30 (V): ----- ----- ----- -4.844 -1.191 ----- RESID 31 (F): 2.084 -0.488 ----- 4.841 3.837 ----- RESID 32 (N): -1.802 0.053 ----- 1.140 0.235 ----- RESID 33 (I): 1.607 -0.185 ----- 0.415 0.562 ----- RESID 34 (L): 2.022 0.076 ----- -0.119 -0.452 ----- RESID 35 (R): 2.516 -0.263 ----- -0.448 -0.377 ----- RESID 36 (E): 1.315 -0.109 ----- -0.715 0.085 ----- RESID 37 (N): 0.726 -0.117 ----- 0.027 0.924 ----- RESID 38 (D): -5.642 0.197 ----- 0.885 -0.443 ----- RESID 39 (F): -3.785 0.173 ----- 1.065 -0.317 ----- RESID 40 (E): -2.921 -0.239 ----- 0.265 -0.278 ----- RESID 41 (P): ----- 0.758 ----- -0.490 0.672 ----- RESID 42 (K): -1.249 0.246 ----- -0.754 3.321 ----- RESID 43 (F): 5.805 1.043 ----- -0.675 1.440 ----- RESID 44 (L): -0.825 0.421 ----- -2.115 3.352 ----- RESID 45 (C): -3.898 0.582 ----- -0.613 -0.133 ----- RESID 46 (E): 3.868 0.219 ----- -0.904 4.221 ----- RESID 47 (V): 3.263 0.719 ----- -1.055 0.631 ----- RESID 48 (K): -0.710 0.297 ----- -1.576 4.180 ----- RESID 49 (L): -2.751 0.514 ----- -0.572 4.871 ----- RESID 50 (A): 1.426 0.436 ----- -1.484 4.225 ----- RESID 51 (F): -6.234 -0.245 ----- 1.661 -2.126 ----- RESID 52 (K): -0.652 0.251 ----- -0.585 2.220 ----- RESID 53 (C): -1.853 0.019 ----- 0.693 -0.480 ----- RESID 54 (D): 2.425 -0.031 ----- 0.417 -0.904 ----- RESID 55 (G): -0.799 ----- ----- 0.653 ----- ----- RESID 56 (E): 0.417 -0.192 ----- 0.114 1.451 ----- RESID 57 (I): 0.132 -0.235 ----- -0.033 0.048 ----- RESID 58 (K): 0.946 -0.202 ----- -0.886 -0.944 ----- RESID 59 (T): -1.258 0.297 ----- -0.474 1.899 ----- RESID 60 (F): -5.080 0.064 ----- 0.469 4.214 ----- RESID 61 (S): -1.677 0.278 ----- -1.182 0.549 ----- RESID 62 (D): -2.856 0.188 ----- 0.090 1.777 ----- RESID 63 (L): -4.016 -0.320 ----- -0.346 -0.080 ----- RESID 64 (Q): 1.858 -0.049 ----- 0.338 -0.442 ----- RESID 65 (S): 3.283 -0.075 ----- 0.578 -0.560 ----- RESID 66 (L): 2.311 -0.648 ----- 1.093 -0.093 ----- RESID 67 (R): 1.552 -0.305 ----- 0.149 -0.058 ----- RESID 68 (K): 3.034 -0.195 ----- 0.358 -0.007 ----- RESID 69 (F): 1.666 -0.178 ----- 1.140 0.260 ----- RESID 70 (A): 1.118 -0.083 ----- 0.112 0.205 ----- RESID 71 (S): -3.288 -0.209 ----- -0.227 -0.039 ----- RESID 72 (Q): -0.842 -0.005 ----- -1.234 0.565 ----- RESID 73 (K): -0.988 0.339 ----- -1.368 2.021 ----- RESID 74 (S): ----- ----- ----- 0.538 -0.453 ----- RESID 75 (S): -2.033 0.128 ----- -1.796 -0.139 ----- RESID 76 (M): -0.607 -0.085 ----- -0.549 2.596 ----- RESID 77 (K): 0.553 -0.418 ----- 0.637 -0.016 ----- RESID 78 (E): 0.743 -0.068 ----- 0.272 -0.415 ----- RESID 79 (L): 1.219 -0.246 ----- 0.567 -0.113 ----- RESID 80 (L): -2.077 0.019 ----- -1.904 0.562 ----- RESID 81 (K): 1.817 -0.206 ----- 0.499 0.894 ----- RESID 82 (D): -0.724 0.207 ----- -1.260 -0.349 ----- RESID 83 (V): 2.366 -0.027 ----- -0.977 -0.623 ----- RESID 84 (L): 0.974 -0.306 ----- 0.191 -0.568 ----- RESID 85 (P): ----- -0.048 ----- -0.439 0.705 ----- RESID 86 (Q): -1.455 -0.391 ----- 0.855 -0.848 ----- RESID 87 (K): 0.749 -0.136 ----- -0.468 0.377 ----- DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 78 Average Difference: 0.279 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 83 Average Difference: 0.015 +/- 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: 1.420 ppm Count: 85 Average Difference: -0.026 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.642 ppm Count: 83 Average Difference: -0.520 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.579 -0.328 RESID 3 (L): CA 55.335 55.335 54.691 0.644 RESID 3 (L): CB 42.301 42.301 42.578 -0.277 RESID 4 (M): N 121.761 121.761 122.795 -1.034 RESID 4 (M): HA 4.422 4.422 4.479 -0.057 RESID 4 (M): CA 55.404 55.404 54.780 0.624 RESID 4 (M): CB 33.059 33.059 32.500 0.559 RESID 5 (D): N 122.449 122.449 124.981 -2.532 RESID 5 (D): HA 4.579 4.579 4.520 0.059 RESID 5 (D): CA 54.696 54.696 54.009 0.687 RESID 5 (D): CB 41.307 41.307 41.064 0.243 RESID 6 (E): N 121.856 121.856 123.362 -1.506 RESID 6 (E): HA 4.274 4.274 4.354 -0.080 RESID 6 (E): CA 56.907 56.907 56.226 0.681 RESID 6 (E): CB 30.047 30.047 30.013 0.034 RESID 7 (G): N 110.268 110.268 112.887 -2.619 RESID 7 (G): CA 45.538 45.538 44.678 0.860 RESID 8 (A): N 123.141 123.141 123.982 -0.841 RESID 8 (A): HA 4.523 4.523 4.685 -0.162 RESID 8 (A): CA 51.850 51.850 51.648 0.202 RESID 8 (A): CB 20.732 20.732 21.002 -0.270 RESID 9 (V): N 120.521 120.521 123.879 -3.358 RESID 9 (V): HA 4.219 4.219 4.116 0.103 RESID 9 (V): CA 61.901 61.901 62.149 -0.248 RESID 9 (V): CB 33.936 33.936 32.304 1.632 RESID 10 (L): N 128.790 128.790 128.448 0.342 RESID 10 (L): HA 4.659 4.659 4.436 0.223 RESID 10 (L): CA 54.202 54.202 54.536 -0.334 RESID 10 (L): CB 43.815 43.815 42.261 1.554 RESID 11 (T): HA 5.349 5.349 4.184 1.165 RESID 11 (T): CA 60.386 60.386 62.286 -1.900 RESID 11 (T): CB 72.001 72.001 69.136 2.865 RESID 12 (L): HA 4.461 4.461 4.406 0.055 RESID 12 (L): CA 54.421 54.421 54.875 -0.454 RESID 12 (L): CB 43.433 43.433 42.401 1.032 RESID 13 (A): N 125.942 125.942 128.875 -2.933 RESID 13 (A): HA 4.311 4.311 4.207 0.104 RESID 13 (A): CA 51.973 51.973 52.392 -0.418 RESID 13 (A): CB 20.258 20.258 18.685 1.573 RESID 14 (A): N 125.619 125.619 121.788 3.831 RESID 14 (A): HA 4.121 4.121 3.839 0.282 RESID 14 (A): CA 54.677 54.677 53.960 0.717 RESID 14 (A): CB 18.366 18.366 17.511 0.855 RESID 15 (D): N 114.584 114.584 121.714 -7.130 RESID 15 (D): HA 4.482 4.482 4.656 -0.174 RESID 15 (D): CA 52.858 52.858 53.249 -0.391 RESID 15 (D): CB 40.064 40.064 40.160 -0.096 RESID 16 (L): N 115.700 115.700 118.014 -2.314 RESID 16 (L): HA 3.667 3.667 3.895 -0.228 RESID 16 (L): CA 56.389 56.389 55.670 0.719 RESID 16 (L): CB 40.261 40.261 40.358 -0.097 RESID 17 (S): N 112.160 112.160 113.809 -1.649 RESID 17 (S): HA 4.389 4.389 4.250 0.139 RESID 17 (S): CA 59.732 59.732 59.825 -0.093 RESID 17 (S): CB 64.092 64.092 63.160 0.932 RESID 18 (S): N 114.973 114.973 113.423 1.550 RESID 18 (S): HA 5.024 5.024 4.495 0.529 RESID 18 (S): CA 56.996 56.996 57.942 -0.946 RESID 18 (S): CB 65.549 65.549 64.669 0.880 RESID 19 (A): N 122.800 122.800 128.066 -5.266 RESID 19 (A): HA 4.993 4.993 4.589 0.404 RESID 19 (A): CA 50.637 50.637 51.850 -1.213 RESID 19 (A): CB 23.521 23.521 19.373 4.148 RESID 20 (T): N 115.578 115.578 118.251 -2.673 RESID 20 (T): HA 5.016 5.016 4.538 0.478 RESID 20 (T): CA 61.219 61.219 61.967 -0.748 RESID 20 (T): CB 71.159 71.159 69.519 1.640 RESID 21 (L): N 126.796 126.796 125.518 1.278 RESID 21 (L): HA 4.721 4.721 4.573 0.148 RESID 21 (L): CA 53.679 53.679 54.849 -1.170 RESID 21 (L): CB 44.900 44.900 43.020 1.880 RESID 22 (D): N 124.700 124.700 120.109 4.591 RESID 22 (D): HA 4.757 4.757 4.828 -0.071 RESID 22 (D): CA 54.017 54.017 53.468 0.549 RESID 22 (D): CB 41.983 41.983 43.111 -1.128 RESID 23 (I): N 124.629 124.629 124.100 0.529 RESID 23 (I): HA 4.031 4.031 4.554 -0.523 RESID 23 (I): CA 59.629 59.629 60.616 -0.987 RESID 23 (I): CB 38.062 38.062 39.669 -1.607 RESID 24 (S): N 125.361 125.361 123.682 1.679 RESID 24 (S): HA 4.398 4.398 4.737 -0.340 RESID 24 (S): CA 58.184 58.184 57.554 0.630 RESID 24 (S): CB 64.557 64.557 64.548 0.009 RESID 25 (K): N 124.630 124.630 124.377 0.253 RESID 25 (K): HA 4.181 4.181 4.317 -0.136 RESID 25 (K): CA 58.427 58.427 54.858 3.569 RESID 25 (K): CB 32.042 32.042 30.981 1.061 RESID 26 (Q): N 117.379 117.379 120.184 -2.805 RESID 26 (Q): HA 4.066 4.066 3.882 0.184 RESID 26 (Q): CA 59.321 59.321 56.536 2.785 RESID 26 (Q): CB 28.773 28.773 27.134 1.639 RESID 27 (W): N 118.412 118.412 125.787 -7.375 RESID 27 (W): HA 4.561 4.561 4.695 -0.134 RESID 27 (W): CA 60.228 60.228 57.442 2.786 RESID 27 (W): CB 30.121 30.121 29.631 0.490 RESID 28 (S): N 117.604 117.604 115.526 2.078 RESID 28 (S): HA 4.009 4.009 4.592 -0.583 RESID 28 (S): CA 62.130 62.130 57.926 4.204 RESID 28 (S): CB 62.273 62.273 62.875 -0.602 RESID 29 (N): N 121.383 121.383 121.024 0.359 RESID 29 (N): HA 4.595 4.595 4.373 0.222 RESID 29 (N): CA 55.824 55.824 53.041 2.784 RESID 29 (N): CB 38.163 38.163 36.873 1.290 RESID 30 (V): CA 56.222 56.222 63.821 -7.599 RESID 30 (V): CB 29.494 29.494 32.739 -3.245 RESID 31 (F): N 121.135 121.135 118.993 2.142 RESID 31 (F): HA 3.517 3.517 4.279 -0.762 RESID 31 (F): CA 62.835 62.835 59.803 3.032 RESID 31 (F): CB 40.156 40.156 37.941 2.215 RESID 32 (N): N 117.099 117.099 118.566 -1.467 RESID 32 (N): HA 4.368 4.368 4.166 0.202 RESID 32 (N): CA 57.015 57.015 56.247 0.768 RESID 32 (N): CB 38.839 38.839 37.964 0.875 RESID 33 (I): N 120.541 120.541 119.266 1.275 RESID 33 (I): HA 3.789 3.789 3.662 0.127 RESID 33 (I): CA 64.520 64.520 63.880 0.640 RESID 33 (I): CB 38.339 38.339 36.951 1.388 RESID 34 (L): N 121.099 121.099 118.536 2.563 RESID 34 (L): HA 3.858 3.858 3.574 0.284 RESID 34 (L): CA 57.819 57.819 57.694 0.125 RESID 34 (L): CB 40.665 40.665 41.078 -0.413 RESID 35 (R): N 122.638 122.638 119.823 2.815 RESID 35 (R): HA 3.856 3.856 4.040 -0.184 RESID 35 (R): CA 59.121 59.121 59.583 -0.462 RESID 35 (R): CB 29.849 29.849 30.283 -0.434 RESID 36 (E): N 120.533 120.533 118.006 2.527 RESID 36 (E): HA 4.110 4.110 4.204 -0.094 RESID 36 (E): CA 58.210 58.210 58.234 -0.024 RESID 36 (E): CB 29.729 29.729 29.397 0.332 RESID 37 (N): N 115.321 115.321 115.261 0.060 RESID 37 (N): HA 4.838 4.838 4.889 -0.051 RESID 37 (N): CA 53.744 53.744 53.506 0.238 RESID 37 (N): CB 40.546 40.546 39.457 1.089 RESID 38 (D): N 111.921 111.921 117.396 -5.475 RESID 38 (D): HA 4.685 4.685 4.503 0.182 RESID 38 (D): CA 56.511 56.511 55.666 0.845 RESID 38 (D): CB 38.202 38.202 38.619 -0.417 RESID 39 (F): N 114.378 114.378 117.792 -3.414 RESID 39 (F): HA 4.584 4.584 4.423 0.162 RESID 39 (F): CA 59.418 59.418 57.797 1.621 RESID 39 (F): CB 38.965 38.965 39.324 -0.359 RESID 40 (E): N 115.531 115.531 118.823 -3.292 RESID 40 (E): HA 3.908 3.908 4.202 -0.294 RESID 40 (E): CA 56.255 56.255 56.175 0.080 RESID 40 (E): CB 28.726 28.726 28.714 0.012 RESID 41 (P): HA 5.293 5.293 4.623 0.670 RESID 41 (P): CA 61.899 61.899 62.849 -0.950 RESID 41 (P): CB 33.151 33.151 32.700 0.452 RESID 42 (K): N 118.255 118.255 120.898 -2.643 RESID 42 (K): HA 4.700 4.700 4.487 0.213 RESID 42 (K): CA 55.476 55.476 55.974 -0.498 RESID 42 (K): CB 36.723 36.723 33.458 3.265 RESID 43 (F): N 122.245 122.245 121.189 1.056 RESID 43 (F): HA 5.445 5.445 4.400 1.045 RESID 43 (F): CA 57.496 57.496 57.284 0.212 RESID 43 (F): CB 41.129 41.129 39.278 1.851 RESID 44 (L): N 124.272 124.272 124.182 0.090 RESID 44 (L): HA 4.813 4.813 4.285 0.528 RESID 44 (L): CA 53.210 53.210 54.751 -1.541 RESID 44 (L): CB 44.365 44.365 41.355 3.010 RESID 45 (C): N 120.218 120.218 128.118 -7.900 RESID 45 (C): HA 5.190 5.190 4.312 0.878 RESID 45 (C): CA 56.881 56.881 58.930 -2.049 RESID 45 (C): CB 30.509 30.509 27.448 3.061 RESID 46 (E): N 127.444 127.444 123.842 3.602 RESID 46 (E): HA 4.602 4.602 4.280 0.322 RESID 46 (E): CA 55.198 55.198 56.132 -0.934 RESID 46 (E): CB 32.378 32.378 29.595 2.783 RESID 47 (V): N 126.664 126.664 122.405 4.259 RESID 47 (V): HA 4.732 4.732 3.980 0.752 RESID 47 (V): CA 61.110 61.110 62.654 -1.544 RESID 47 (V): CB 33.464 33.464 30.860 2.604 RESID 48 (K): N 124.434 124.434 126.854 -2.420 RESID 48 (K): HA 4.867 4.867 4.920 -0.053 RESID 48 (K): CA 54.152 54.152 54.515 -0.363 RESID 48 (K): CB 36.771 36.771 33.313 3.458 RESID 49 (L): N 124.048 124.048 121.487 2.561 RESID 49 (L): HA 4.911 4.911 4.760 0.151 RESID 49 (L): CA 53.967 53.967 54.351 -0.384 RESID 49 (L): CB 45.981 45.981 40.540 5.441 RESID 50 (A): N 130.149 130.149 127.653 2.496 RESID 50 (A): HA 5.840 5.840 4.505 1.335 RESID 50 (A): CA 49.275 49.275 50.617 -1.343 RESID 50 (A): CB 23.034 23.034 18.156 4.878 RESID 51 (F): N 115.001 115.001 121.275 -6.274 RESID 51 (F): HA 4.811 4.811 4.950 -0.139 RESID 51 (F): CA 56.735 56.735 55.138 1.597 RESID 51 (F): CB 39.262 39.262 40.678 -1.416 RESID 52 (K): N 122.139 122.139 122.824 -0.685 RESID 52 (K): HA 4.904 4.904 4.674 0.230 RESID 52 (K): CA 55.370 55.370 55.875 -0.505 RESID 52 (K): CB 34.075 34.075 32.337 1.738 RESID 53 (C): N 125.893 125.893 128.531 -2.638 RESID 53 (C): HA 4.801 4.801 4.766 0.035 RESID 53 (C): CA 58.656 58.656 58.342 0.314 RESID 53 (C): CB 28.954 28.954 29.353 -0.399 RESID 54 (D): N 131.027 131.027 127.058 3.969 RESID 54 (D): HA 4.356 4.356 4.379 -0.023 RESID 54 (D): CA 55.789 55.789 55.339 0.450 RESID 54 (D): CB 39.842 39.842 40.786 -0.944 RESID 55 (G): N 104.172 104.172 103.933 0.239 RESID 55 (G): CA 45.685 45.685 44.934 0.751 RESID 56 (E): N 120.557 120.557 120.710 -0.153 RESID 56 (E): HA 4.639 4.639 4.686 -0.047 RESID 56 (E): CA 54.069 54.069 54.431 -0.362 RESID 56 (E): CB 33.498 33.498 31.569 1.929 RESID 57 (I): N 123.029 123.029 122.798 0.231 RESID 57 (I): HA 4.356 4.356 4.384 -0.028 RESID 57 (I): CA 59.809 59.809 59.684 0.125 RESID 57 (I): CB 36.876 36.876 36.948 -0.072 RESID 58 (K): N 130.275 130.275 129.583 0.692 RESID 58 (K): HA 4.190 4.190 4.434 -0.244 RESID 58 (K): CA 52.259 52.259 53.279 -1.020 RESID 58 (K): CB 33.114 33.114 31.367 1.747 RESID 59 (T): N 112.811 112.811 119.775 -6.964 RESID 59 (T): HA 5.100 5.100 4.464 0.636 RESID 59 (T): CA 60.409 60.409 62.457 -2.048 RESID 59 (T): CB 70.886 70.886 68.213 2.673 RESID 60 (F): N 121.789 121.789 126.717 -4.928 RESID 60 (F): HA 4.768 4.768 4.702 0.066 RESID 60 (F): CA 57.623 57.623 56.766 0.857 RESID 60 (F): CB 44.138 44.138 41.634 2.504 RESID 61 (S): N 116.498 116.498 115.804 0.694 RESID 61 (S): HA 4.876 4.876 4.667 0.209 RESID 61 (S): CA 58.232 58.232 57.671 0.561 RESID 61 (S): CB 64.611 64.611 64.632 -0.021 RESID 62 (D): N 117.813 117.813 122.248 -4.435 RESID 62 (D): HA 5.076 5.076 4.934 0.142 RESID 62 (D): CA 53.246 53.246 53.543 -0.297 RESID 62 (D): CB 44.175 44.175 43.627 0.548 RESID 63 (L): N 122.385 122.385 125.774 -3.389 RESID 63 (L): HA 3.823 3.823 4.220 -0.397 RESID 63 (L): CA 56.818 56.818 57.874 -1.056 RESID 63 (L): CB 41.975 41.975 42.646 -0.671 RESID 64 (Q): N 121.981 121.981 119.086 2.895 RESID 64 (Q): HA 4.010 4.010 4.015 -0.005 RESID 64 (Q): CA 59.379 59.379 59.880 -0.501 RESID 64 (Q): CB 27.595 27.595 28.069 -0.474 RESID 65 (S): N 118.758 118.758 114.548 4.210 RESID 65 (S): HA 4.220 4.220 4.244 -0.024 RESID 65 (S): CA 62.205 62.205 62.146 0.059 RESID 65 (S): CB 62.355 62.355 62.727 -0.372 RESID 66 (L): N 125.879 125.879 124.332 1.547 RESID 66 (L): HA 3.181 3.181 4.547 -1.366 RESID 66 (L): CA 58.139 58.139 57.804 0.335 RESID 66 (L): CB 41.269 41.269 41.738 -0.469 RESID 67 (R): N 121.270 121.270 119.932 1.338 RESID 67 (R): HA 3.611 3.611 3.924 -0.313 RESID 67 (R): CA 59.995 59.995 60.376 -0.381 RESID 67 (R): CB 29.825 29.825 30.271 -0.446 RESID 68 (K): N 120.624 120.624 118.685 1.939 RESID 68 (K): HA 3.951 3.951 4.122 -0.171 RESID 68 (K): CA 59.482 59.482 59.120 0.362 RESID 68 (K): CB 32.293 32.293 31.761 0.532 RESID 69 (F): N 122.104 122.104 121.795 0.309 RESID 69 (F): HA 4.256 4.256 4.549 -0.293 RESID 69 (F): CA 61.215 61.215 60.683 0.532 RESID 69 (F): CB 40.171 40.171 39.708 0.463 RESID 70 (A): N 121.297 121.297 120.489 0.808 RESID 70 (A): HA 3.732 3.732 3.847 -0.115 RESID 70 (A): CA 54.455 54.455 54.797 -0.342 RESID 70 (A): CB 18.697 18.697 18.012 0.685 RESID 71 (S): N 109.734 109.734 112.589 -2.855 RESID 71 (S): HA 3.948 3.948 4.114 -0.166 RESID 71 (S): CA 60.995 60.995 60.822 0.173 RESID 71 (S): CB 63.451 63.451 63.165 0.286 RESID 72 (Q): N 118.485 118.485 117.529 0.956 RESID 72 (Q): HA 4.307 4.307 4.251 0.056 RESID 72 (Q): CA 55.144 55.144 56.317 -1.173 RESID 72 (Q): CB 29.619 29.619 29.110 0.509 RESID 73 (K): N 121.680 121.680 121.900 -0.220 RESID 73 (K): HA 4.597 4.597 4.281 0.316 RESID 73 (K): CA 53.219 53.219 54.861 -1.642 RESID 73 (K): CB 33.143 33.143 32.481 0.662 RESID 74 (S): CA 62.000 62.000 61.564 0.436 RESID 74 (S): CB 62.392 62.392 63.036 -0.644 RESID 75 (S): N 115.269 115.269 116.203 -0.934 RESID 75 (S): HA 4.299 4.299 4.275 0.024 RESID 75 (S): CA 59.939 59.939 60.222 -0.283 RESID 75 (S): CB 62.592 62.592 62.994 -0.402 RESID 76 (M): N 119.989 119.989 120.838 -0.849 RESID 76 (M): HA 4.338 4.338 4.495 -0.157 RESID 76 (M): CA 57.159 57.159 57.048 0.111 RESID 76 (M): CB 34.819 34.819 32.384 2.435 RESID 77 (K): N 121.432 121.432 120.875 0.557 RESID 77 (K): HA 3.613 3.613 4.090 -0.477 RESID 77 (K): CA 60.133 60.133 59.247 0.886 RESID 77 (K): CB 32.259 32.259 32.514 -0.255 RESID 78 (E): N 117.200 117.200 114.516 2.684 RESID 78 (E): HA 4.129 4.129 4.313 -0.184 RESID 78 (E): CA 57.530 57.530 55.825 1.705 RESID 78 (E): CB 29.525 29.525 30.024 -0.499 RESID 79 (L): N 119.315 119.315 119.067 0.248 RESID 79 (L): HA 4.024 4.024 4.226 -0.202 RESID 79 (L): CA 57.082 57.082 56.838 0.244 RESID 79 (L): CB 42.871 42.871 42.845 0.026 RESID 80 (L): N 114.760 114.760 117.318 -2.558 RESID 80 (L): HA 4.296 4.296 4.447 -0.151 RESID 80 (L): CA 53.874 53.874 54.442 -0.568 RESID 80 (L): CB 41.708 41.708 41.009 0.699 RESID 81 (K): N 120.468 120.468 119.171 1.297 RESID 81 (K): HA 3.912 3.912 4.077 -0.165 RESID 81 (K): CA 59.201 59.201 59.043 0.158 RESID 81 (K): CB 32.409 32.409 31.573 0.836 RESID 82 (D): N 118.031 118.031 118.125 -0.094 RESID 82 (D): HA 4.693 4.693 4.481 0.212 RESID 82 (D): CA 55.118 55.118 57.023 -1.905 RESID 82 (D): CB 41.445 41.445 41.288 0.157 RESID 83 (V): N 115.842 115.842 115.437 0.405 RESID 83 (V): HA 4.192 4.192 4.095 0.097 RESID 83 (V): CA 61.812 61.812 63.685 -1.873 RESID 83 (V): CB 32.753 32.753 31.973 0.780 RESID 84 (L): N 123.084 123.084 123.421 -0.337 RESID 84 (L): HA 4.542 4.542 4.781 -0.239 RESID 84 (L): CA 52.038 52.038 51.788 0.250 RESID 84 (L): CB 42.140 42.140 41.923 0.217 RESID 85 (P): HA 4.336 4.336 4.277 0.058 RESID 85 (P): CA 62.853 62.853 63.580 -0.726 RESID 85 (P): CB 32.178 32.178 30.873 1.305 RESID 86 (Q): N 121.533 121.533 124.786 -3.253 RESID 86 (Q): HA 4.144 4.144 4.578 -0.434 RESID 86 (Q): CA 55.689 55.689 55.000 0.689 RESID 86 (Q): CB 29.618 29.618 31.042 -1.424 RESID 87 (K): N 123.688 123.688 121.565 2.123 RESID 87 (K): HA 4.246 4.246 4.201 0.045 RESID 87 (K): CA 56.241 56.241 57.498 -1.257 RESID 87 (K): CB 33.528 33.528 32.689 0.839 N HA C CA CB H RESID 4 (M): -1.034 -0.057 ----- 0.624 0.559 ----- RESID 5 (D): -2.532 0.059 ----- 0.687 0.243 ----- RESID 6 (E): -1.506 -0.080 ----- 0.681 0.034 ----- RESID 7 (G): -2.619 ----- ----- 0.860 ----- ----- RESID 8 (A): -0.841 -0.162 ----- 0.202 -0.270 ----- RESID 9 (V): -3.358 0.103 ----- -0.248 1.632 ----- RESID 10 (L): 0.342 0.223 ----- -0.334 1.554 ----- RESID 11 (T): ----- 1.165 ----- -1.900 2.865 ----- RESID 12 (L): ----- 0.055 ----- -0.454 1.032 ----- RESID 13 (A): -2.933 0.104 ----- -0.418 1.573 ----- RESID 14 (A): 3.831 0.282 ----- 0.717 0.855 ----- RESID 15 (D): -7.130 -0.174 ----- -0.391 -0.096 ----- RESID 16 (L): -2.314 -0.228 ----- 0.719 -0.097 ----- RESID 17 (S): -1.649 0.139 ----- -0.093 0.932 ----- RESID 18 (S): 1.550 0.529 ----- -0.946 0.880 ----- RESID 19 (A): -5.266 0.404 ----- -1.213 4.148 ----- RESID 20 (T): -2.673 0.478 ----- -0.748 1.640 ----- RESID 21 (L): 1.278 0.148 ----- -1.170 1.880 ----- RESID 22 (D): 4.591 -0.071 ----- 0.549 -1.128 ----- RESID 23 (I): 0.529 -0.523 ----- -0.987 -1.607 ----- RESID 24 (S): 1.679 -0.340 ----- 0.630 0.009 ----- RESID 25 (K): 0.253 -0.136 ----- 3.569 1.061 ----- RESID 26 (Q): -2.805 0.184 ----- 2.785 1.639 ----- RESID 27 (W): -7.375 -0.134 ----- 2.786 0.490 ----- RESID 28 (S): 2.078 -0.583 ----- 4.204 -0.602 ----- RESID 29 (N): 0.359 0.222 ----- 2.784 1.290 ----- RESID 30 (V): ----- ----- ----- -7.599 -3.245 ----- RESID 31 (F): 2.142 -0.762 ----- 3.032 2.215 ----- RESID 32 (N): -1.467 0.202 ----- 0.768 0.875 ----- RESID 33 (I): 1.275 0.127 ----- 0.640 1.388 ----- RESID 34 (L): 2.563 0.284 ----- 0.125 -0.413 ----- RESID 35 (R): 2.815 -0.184 ----- -0.462 -0.434 ----- RESID 36 (E): 2.527 -0.094 ----- -0.024 0.332 ----- RESID 37 (N): 0.060 -0.051 ----- 0.238 1.089 ----- RESID 38 (D): -5.475 0.182 ----- 0.845 -0.417 ----- RESID 39 (F): -3.414 0.162 ----- 1.621 -0.359 ----- RESID 40 (E): -3.292 -0.294 ----- 0.080 0.012 ----- RESID 41 (P): ----- 0.670 ----- -0.950 0.452 ----- RESID 42 (K): -2.643 0.213 ----- -0.498 3.265 ----- RESID 43 (F): 1.056 1.045 ----- 0.212 1.851 ----- RESID 44 (L): 0.090 0.528 ----- -1.541 3.010 ----- RESID 45 (C): -7.900 0.878 ----- -2.049 3.061 ----- RESID 46 (E): 3.602 0.322 ----- -0.934 2.783 ----- RESID 47 (V): 4.259 0.752 ----- -1.544 2.604 ----- RESID 48 (K): -2.420 -0.053 ----- -0.363 3.458 ----- RESID 49 (L): 2.561 0.151 ----- -0.384 5.441 ----- RESID 50 (A): 2.496 1.335 ----- -1.343 4.878 ----- RESID 51 (F): -6.274 -0.139 ----- 1.597 -1.416 ----- RESID 52 (K): -0.685 0.230 ----- -0.505 1.738 ----- RESID 53 (C): -2.638 0.035 ----- 0.314 -0.399 ----- RESID 54 (D): 3.969 -0.023 ----- 0.450 -0.944 ----- RESID 55 (G): 0.239 ----- ----- 0.751 ----- ----- RESID 56 (E): -0.153 -0.047 ----- -0.362 1.929 ----- RESID 57 (I): 0.231 -0.028 ----- 0.125 -0.072 ----- RESID 58 (K): 0.692 -0.244 ----- -1.020 1.747 ----- RESID 59 (T): -6.964 0.636 ----- -2.048 2.673 ----- RESID 60 (F): -4.928 0.066 ----- 0.857 2.504 ----- RESID 61 (S): 0.694 0.209 ----- 0.561 -0.021 ----- RESID 62 (D): -4.435 0.142 ----- -0.297 0.548 ----- RESID 63 (L): -3.389 -0.397 ----- -1.056 -0.671 ----- RESID 64 (Q): 2.895 -0.005 ----- -0.501 -0.474 ----- RESID 65 (S): 4.210 -0.024 ----- 0.059 -0.372 ----- RESID 66 (L): 1.547 -1.366 ----- 0.335 -0.469 ----- RESID 67 (R): 1.338 -0.313 ----- -0.381 -0.446 ----- RESID 68 (K): 1.939 -0.171 ----- 0.362 0.532 ----- RESID 69 (F): 0.309 -0.293 ----- 0.532 0.463 ----- RESID 70 (A): 0.808 -0.115 ----- -0.342 0.685 ----- RESID 71 (S): -2.855 -0.166 ----- 0.173 0.286 ----- RESID 72 (Q): 0.956 0.056 ----- -1.173 0.509 ----- RESID 73 (K): -0.220 0.316 ----- -1.642 0.662 ----- RESID 74 (S): ----- ----- ----- 0.436 -0.644 ----- RESID 75 (S): -0.934 0.024 ----- -0.283 -0.402 ----- RESID 76 (M): -0.849 -0.157 ----- 0.111 2.435 ----- RESID 77 (K): 0.557 -0.477 ----- 0.886 -0.255 ----- RESID 78 (E): 2.684 -0.184 ----- 1.705 -0.499 ----- RESID 79 (L): 0.248 -0.202 ----- 0.244 0.026 ----- RESID 80 (L): -2.558 -0.151 ----- -0.568 0.699 ----- RESID 81 (K): 1.297 -0.165 ----- 0.158 0.836 ----- RESID 82 (D): -0.094 0.212 ----- -1.905 0.157 ----- RESID 83 (V): 0.405 0.097 ----- -1.873 0.780 ----- RESID 84 (L): -0.337 -0.239 ----- 0.250 0.217 ----- RESID 85 (P): ----- 0.058 ----- -0.726 1.305 ----- RESID 86 (Q): -3.253 -0.434 ----- 0.689 -1.424 ----- RESID 87 (K): 2.123 0.045 ----- -1.257 0.839 ----- DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 78 Average Difference: 0.540 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 83 Average Difference: -0.036 +/- 0.398 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: 1.466 ppm Count: 85 Average Difference: 0.023 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.659 ppm Count: 83 Average Difference: -0.785 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.494 -0.243 RESID 3 (L): CA 55.335 55.335 54.639 0.696 RESID 3 (L): CB 42.301 42.301 43.508 -1.207 RESID 4 (M): N 121.761 121.761 122.312 -0.551 RESID 4 (M): HA 4.422 4.422 4.558 -0.136 RESID 4 (M): CA 55.404 55.404 54.393 1.011 RESID 4 (M): CB 33.059 33.059 30.823 2.236 RESID 5 (D): N 122.449 122.449 124.467 -2.018 RESID 5 (D): HA 4.579 4.579 4.773 -0.194 RESID 5 (D): CA 54.696 54.696 53.643 1.053 RESID 5 (D): CB 41.307 41.307 42.000 -0.693 RESID 6 (E): N 121.856 121.856 120.389 1.467 RESID 6 (E): HA 4.274 4.274 4.496 -0.222 RESID 6 (E): CA 56.907 56.907 55.878 1.029 RESID 6 (E): CB 30.047 30.047 30.888 -0.841 RESID 7 (G): N 110.268 110.268 112.498 -2.230 RESID 7 (G): CA 45.538 45.538 45.124 0.414 RESID 8 (A): N 123.141 123.141 122.142 0.999 RESID 8 (A): HA 4.523 4.523 4.598 -0.075 RESID 8 (A): CA 51.850 51.850 51.656 0.194 RESID 8 (A): CB 20.732 20.732 20.288 0.444 RESID 9 (V): N 120.521 120.521 118.591 1.930 RESID 9 (V): HA 4.219 4.219 4.551 -0.332 RESID 9 (V): CA 61.901 61.901 61.864 0.037 RESID 9 (V): CB 33.936 33.936 32.579 1.357 RESID 10 (L): N 128.790 128.790 122.215 6.575 RESID 10 (L): HA 4.659 4.659 4.759 -0.100 RESID 10 (L): CA 54.202 54.202 54.566 -0.363 RESID 10 (L): CB 43.815 43.815 42.222 1.593 RESID 11 (T): HA 5.349 5.349 4.649 0.700 RESID 11 (T): CA 60.386 60.386 62.154 -1.768 RESID 11 (T): CB 72.001 72.001 69.590 2.411 RESID 12 (L): HA 4.461 4.461 4.642 -0.181 RESID 12 (L): CA 54.421 54.421 54.584 -0.163 RESID 12 (L): CB 43.433 43.433 43.778 -0.345 RESID 13 (A): N 125.942 125.942 126.485 -0.543 RESID 13 (A): HA 4.311 4.311 4.652 -0.341 RESID 13 (A): CA 51.973 51.973 51.038 0.935 RESID 13 (A): CB 20.258 20.258 19.440 0.818 RESID 14 (A): N 125.619 125.619 126.873 -1.254 RESID 14 (A): HA 4.121 4.121 4.082 0.039 RESID 14 (A): CA 54.677 54.677 54.909 -0.232 RESID 14 (A): CB 18.366 18.366 19.095 -0.729 RESID 15 (D): N 114.584 114.584 116.831 -2.247 RESID 15 (D): HA 4.482 4.482 4.599 -0.117 RESID 15 (D): CA 52.858 52.858 55.538 -2.680 RESID 15 (D): CB 40.064 40.064 41.274 -1.210 RESID 16 (L): N 115.700 115.700 119.646 -3.946 RESID 16 (L): HA 3.667 3.667 4.266 -0.599 RESID 16 (L): CA 56.389 56.389 56.337 0.053 RESID 16 (L): CB 40.261 40.261 42.362 -2.101 RESID 17 (S): N 112.160 112.160 113.592 -1.432 RESID 17 (S): HA 4.389 4.389 4.570 -0.181 RESID 17 (S): CA 59.732 59.732 59.420 0.312 RESID 17 (S): CB 64.092 64.092 64.501 -0.409 RESID 18 (S): N 114.973 114.973 120.158 -5.185 RESID 18 (S): HA 5.024 5.024 4.500 0.524 RESID 18 (S): CA 56.996 56.996 57.407 -0.411 RESID 18 (S): CB 65.549 65.549 61.735 3.814 RESID 19 (A): N 122.800 122.800 123.498 -0.698 RESID 19 (A): HA 4.993 4.993 4.491 0.502 RESID 19 (A): CA 50.637 50.637 51.457 -0.820 RESID 19 (A): CB 23.521 23.521 19.914 3.607 RESID 20 (T): N 115.578 115.578 113.723 1.855 RESID 20 (T): HA 5.016 5.016 4.459 0.557 RESID 20 (T): CA 61.219 61.219 62.382 -1.163 RESID 20 (T): CB 71.159 71.159 69.471 1.688 RESID 21 (L): N 126.796 126.796 121.023 5.773 RESID 21 (L): HA 4.721 4.721 4.928 -0.207 RESID 21 (L): CA 53.679 53.679 54.350 -0.671 RESID 21 (L): CB 44.900 44.900 42.605 2.295 RESID 22 (D): N 124.700 124.700 122.203 2.497 RESID 22 (D): HA 4.757 4.757 4.778 -0.021 RESID 22 (D): CA 54.017 54.017 53.465 0.552 RESID 22 (D): CB 41.983 41.983 44.027 -2.044 RESID 23 (I): N 124.629 124.629 118.294 6.335 RESID 23 (I): HA 4.031 4.031 4.338 -0.307 RESID 23 (I): CA 59.629 59.629 61.721 -2.091 RESID 23 (I): CB 38.062 38.062 38.995 -0.932 RESID 24 (S): N 125.361 125.361 117.398 7.963 RESID 24 (S): HA 4.398 4.398 4.850 -0.452 RESID 24 (S): CA 58.184 58.184 57.480 0.704 RESID 24 (S): CB 64.557 64.557 65.224 -0.667 RESID 25 (K): N 124.630 124.630 119.895 4.735 RESID 25 (K): HA 4.181 4.181 4.339 -0.158 RESID 25 (K): CA 58.427 58.427 56.129 2.298 RESID 25 (K): CB 32.042 32.042 32.628 -0.586 RESID 26 (Q): N 117.379 117.379 120.436 -3.057 RESID 26 (Q): HA 4.066 4.066 4.418 -0.352 RESID 26 (Q): CA 59.321 59.321 56.867 2.454 RESID 26 (Q): CB 28.773 28.773 29.038 -0.265 RESID 27 (W): N 118.412 118.412 125.080 -6.668 RESID 27 (W): HA 4.561 4.561 4.858 -0.297 RESID 27 (W): CA 60.228 60.228 56.367 3.861 RESID 27 (W): CB 30.121 30.121 30.975 -0.854 RESID 28 (S): N 117.604 117.604 115.102 2.502 RESID 28 (S): HA 4.009 4.009 4.404 -0.395 RESID 28 (S): CA 62.130 62.130 58.796 3.334 RESID 28 (S): CB 62.273 62.273 63.187 -0.914 RESID 29 (N): N 121.383 121.383 119.247 2.136 RESID 29 (N): HA 4.595 4.595 4.595 0.000 RESID 29 (N): CA 55.824 55.824 53.676 2.148 RESID 29 (N): CB 38.163 38.163 37.753 0.410 RESID 30 (V): CA 56.222 56.222 65.571 -9.349 RESID 30 (V): CB 29.494 29.494 31.194 -1.700 RESID 31 (F): N 121.135 121.135 114.244 6.891 RESID 31 (F): HA 3.517 3.517 4.837 -1.320 RESID 31 (F): CA 62.835 62.835 55.803 7.032 RESID 31 (F): CB 40.156 40.156 38.877 1.279 RESID 32 (N): N 117.099 117.099 120.828 -3.729 RESID 32 (N): HA 4.368 4.368 4.137 0.231 RESID 32 (N): CA 57.015 57.015 56.551 0.464 RESID 32 (N): CB 38.839 38.839 38.315 0.524 RESID 33 (I): N 120.541 120.541 118.398 2.143 RESID 33 (I): HA 3.789 3.789 4.159 -0.370 RESID 33 (I): CA 64.520 64.520 62.641 1.879 RESID 33 (I): CB 38.339 38.339 37.318 1.021 RESID 34 (L): N 121.099 121.099 119.479 1.620 RESID 34 (L): HA 3.858 3.858 3.777 0.081 RESID 34 (L): CA 57.819 57.819 57.930 -0.111 RESID 34 (L): CB 40.665 40.665 41.232 -0.567 RESID 35 (R): N 122.638 122.638 118.704 3.934 RESID 35 (R): HA 3.856 3.856 4.155 -0.299 RESID 35 (R): CA 59.121 59.121 58.987 0.134 RESID 35 (R): CB 29.849 29.849 29.690 0.159 RESID 36 (E): N 120.533 120.533 119.224 1.309 RESID 36 (E): HA 4.110 4.110 4.167 -0.057 RESID 36 (E): CA 58.210 58.210 58.687 -0.477 RESID 36 (E): CB 29.729 29.729 29.658 0.071 RESID 37 (N): N 115.321 115.321 114.572 0.749 RESID 37 (N): HA 4.838 4.838 4.934 -0.096 RESID 37 (N): CA 53.744 53.744 53.537 0.207 RESID 37 (N): CB 40.546 40.546 39.199 1.347 RESID 38 (D): N 111.921 111.921 117.950 -6.029 RESID 38 (D): HA 4.685 4.685 4.470 0.215 RESID 38 (D): CA 56.511 56.511 55.569 0.942 RESID 38 (D): CB 38.202 38.202 39.020 -0.818 RESID 39 (F): N 114.378 114.378 117.757 -3.379 RESID 39 (F): HA 4.584 4.584 4.508 0.076 RESID 39 (F): CA 59.418 59.418 57.243 2.175 RESID 39 (F): CB 38.965 38.965 39.545 -0.580 RESID 40 (E): N 115.531 115.531 117.521 -1.990 RESID 40 (E): HA 3.908 3.908 4.137 -0.229 RESID 40 (E): CA 56.255 56.255 56.283 -0.028 RESID 40 (E): CB 28.726 28.726 27.915 0.811 RESID 41 (P): HA 5.293 5.293 4.645 0.648 RESID 41 (P): CA 61.899 61.899 62.489 -0.590 RESID 41 (P): CB 33.151 33.151 32.781 0.370 RESID 42 (K): N 118.255 118.255 119.219 -0.964 RESID 42 (K): HA 4.700 4.700 4.538 0.162 RESID 42 (K): CA 55.476 55.476 55.071 0.405 RESID 42 (K): CB 36.723 36.723 32.983 3.740 RESID 43 (F): N 122.245 122.245 116.503 5.742 RESID 43 (F): HA 5.445 5.445 4.254 1.191 RESID 43 (F): CA 57.496 57.496 58.383 -0.887 RESID 43 (F): CB 41.129 41.129 39.281 1.848 RESID 44 (L): N 124.272 124.272 124.778 -0.506 RESID 44 (L): HA 4.813 4.813 4.222 0.591 RESID 44 (L): CA 53.210 53.210 54.808 -1.598 RESID 44 (L): CB 44.365 44.365 39.249 5.116 RESID 45 (C): N 120.218 120.218 124.587 -4.369 RESID 45 (C): HA 5.190 5.190 4.527 0.663 RESID 45 (C): CA 56.881 56.881 57.298 -0.417 RESID 45 (C): CB 30.509 30.509 31.188 -0.678 RESID 46 (E): N 127.444 127.444 125.081 2.363 RESID 46 (E): HA 4.602 4.602 4.379 0.223 RESID 46 (E): CA 55.198 55.198 56.704 -1.506 RESID 46 (E): CB 32.378 32.378 28.830 3.548 RESID 47 (V): N 126.664 126.664 124.782 1.882 RESID 47 (V): HA 4.732 4.732 4.137 0.595 RESID 47 (V): CA 61.110 61.110 61.954 -0.844 RESID 47 (V): CB 33.464 33.464 33.219 0.245 RESID 48 (K): N 124.434 124.434 121.886 2.548 RESID 48 (K): HA 4.867 4.867 4.685 0.182 RESID 48 (K): CA 54.152 54.152 54.704 -0.552 RESID 48 (K): CB 36.771 36.771 32.597 4.174 RESID 49 (L): N 124.048 124.048 126.117 -2.069 RESID 49 (L): HA 4.911 4.911 4.406 0.505 RESID 49 (L): CA 53.967 53.967 54.706 -0.739 RESID 49 (L): CB 45.981 45.981 41.298 4.683 RESID 50 (A): N 130.149 130.149 129.656 0.493 RESID 50 (A): HA 5.840 5.840 4.265 1.575 RESID 50 (A): CA 49.275 49.275 50.965 -1.690 RESID 50 (A): CB 23.034 23.034 17.660 5.374 RESID 51 (F): N 115.001 115.001 119.326 -4.325 RESID 51 (F): HA 4.811 4.811 4.864 -0.053 RESID 51 (F): CA 56.735 56.735 55.629 1.106 RESID 51 (F): CB 39.262 39.262 40.172 -0.910 RESID 52 (K): N 122.139 122.139 121.883 0.256 RESID 52 (K): HA 4.904 4.904 4.732 0.172 RESID 52 (K): CA 55.370 55.370 55.844 -0.474 RESID 52 (K): CB 34.075 34.075 33.212 0.863 RESID 53 (C): N 125.893 125.893 126.646 -0.753 RESID 53 (C): HA 4.801 4.801 4.907 -0.106 RESID 53 (C): CA 58.656 58.656 58.946 -0.290 RESID 53 (C): CB 28.954 28.954 29.910 -0.956 RESID 54 (D): N 131.027 131.027 127.155 3.872 RESID 54 (D): HA 4.356 4.356 4.412 -0.056 RESID 54 (D): CA 55.789 55.789 55.215 0.574 RESID 54 (D): CB 39.842 39.842 40.841 -0.999 RESID 55 (G): N 104.172 104.172 103.854 0.318 RESID 55 (G): CA 45.685 45.685 44.947 0.738 RESID 56 (E): N 120.557 120.557 120.751 -0.194 RESID 56 (E): HA 4.639 4.639 4.633 0.006 RESID 56 (E): CA 54.069 54.069 54.561 -0.492 RESID 56 (E): CB 33.498 33.498 31.477 2.021 RESID 57 (I): N 123.029 123.029 121.945 1.084 RESID 57 (I): HA 4.356 4.356 4.526 -0.170 RESID 57 (I): CA 59.809 59.809 59.710 0.099 RESID 57 (I): CB 36.876 36.876 37.572 -0.696 RESID 58 (K): N 130.275 130.275 128.474 1.801 RESID 58 (K): HA 4.190 4.190 4.128 0.062 RESID 58 (K): CA 52.259 52.259 53.410 -1.151 RESID 58 (K): CB 33.114 33.114 31.661 1.453 RESID 59 (T): N 112.811 112.811 115.738 -2.927 RESID 59 (T): HA 5.100 5.100 4.380 0.720 RESID 59 (T): CA 60.409 60.409 61.511 -1.102 RESID 59 (T): CB 70.886 70.886 68.614 2.272 RESID 60 (F): N 121.789 121.789 126.607 -4.818 RESID 60 (F): HA 4.768 4.768 4.803 -0.035 RESID 60 (F): CA 57.623 57.623 56.990 0.633 RESID 60 (F): CB 44.138 44.138 43.169 0.969 RESID 61 (S): N 116.498 116.498 116.019 0.479 RESID 61 (S): HA 4.876 4.876 4.764 0.112 RESID 61 (S): CA 58.232 58.232 58.107 0.125 RESID 61 (S): CB 64.611 64.611 63.814 0.797 RESID 62 (D): N 117.813 117.813 119.390 -1.577 RESID 62 (D): HA 5.076 5.076 4.905 0.171 RESID 62 (D): CA 53.246 53.246 52.814 0.432 RESID 62 (D): CB 44.175 44.175 43.416 0.758 RESID 63 (L): N 122.385 122.385 120.593 1.792 RESID 63 (L): HA 3.823 3.823 4.648 -0.825 RESID 63 (L): CA 56.818 56.818 54.841 1.977 RESID 63 (L): CB 41.975 41.975 42.459 -0.484 RESID 64 (Q): N 121.981 121.981 118.304 3.677 RESID 64 (Q): HA 4.010 4.010 4.429 -0.419 RESID 64 (Q): CA 59.379 59.379 57.380 1.999 RESID 64 (Q): CB 27.595 27.595 31.387 -3.792 RESID 65 (S): N 118.758 118.758 118.312 0.446 RESID 65 (S): HA 4.220 4.220 4.329 -0.109 RESID 65 (S): CA 62.205 62.205 62.012 0.193 RESID 65 (S): CB 62.355 62.355 63.534 -1.179 RESID 66 (L): N 125.879 125.879 122.965 2.914 RESID 66 (L): HA 3.181 3.181 2.794 0.387 RESID 66 (L): CA 58.139 58.139 57.571 0.568 RESID 66 (L): CB 41.269 41.269 41.407 -0.138 RESID 67 (R): N 121.270 121.270 118.279 2.991 RESID 67 (R): HA 3.611 3.611 3.863 -0.252 RESID 67 (R): CA 59.995 59.995 59.558 0.437 RESID 67 (R): CB 29.825 29.825 29.730 0.095 RESID 68 (K): N 120.624 120.624 118.826 1.798 RESID 68 (K): HA 3.951 3.951 3.983 -0.032 RESID 68 (K): CA 59.482 59.482 59.412 0.070 RESID 68 (K): CB 32.293 32.293 32.290 0.003 RESID 69 (F): N 122.104 122.104 120.374 1.730 RESID 69 (F): HA 4.256 4.256 4.144 0.112 RESID 69 (F): CA 61.215 61.215 60.882 0.333 RESID 69 (F): CB 40.171 40.171 39.080 1.091 RESID 70 (A): N 121.297 121.297 119.956 1.341 RESID 70 (A): HA 3.732 3.732 3.846 -0.114 RESID 70 (A): CA 54.455 54.455 54.766 -0.311 RESID 70 (A): CB 18.697 18.697 18.224 0.473 RESID 71 (S): N 109.734 109.734 112.740 -3.006 RESID 71 (S): HA 3.948 3.948 4.205 -0.257 RESID 71 (S): CA 60.995 60.995 60.720 0.275 RESID 71 (S): CB 63.451 63.451 63.295 0.156 RESID 72 (Q): N 118.485 118.485 117.520 0.965 RESID 72 (Q): HA 4.307 4.307 4.177 0.130 RESID 72 (Q): CA 55.144 55.144 56.762 -1.618 RESID 72 (Q): CB 29.619 29.619 28.930 0.689 RESID 73 (K): N 121.680 121.680 121.678 0.002 RESID 73 (K): HA 4.597 4.597 4.278 0.319 RESID 73 (K): CA 53.219 53.219 54.856 -1.637 RESID 73 (K): CB 33.143 33.143 32.152 0.991 RESID 74 (S): CA 62.000 62.000 61.697 0.303 RESID 74 (S): CB 62.392 62.392 62.980 -0.588 RESID 75 (S): N 115.269 115.269 116.662 -1.393 RESID 75 (S): HA 4.299 4.299 4.233 0.066 RESID 75 (S): CA 59.939 59.939 61.037 -1.098 RESID 75 (S): CB 62.592 62.592 62.978 -0.386 RESID 76 (M): N 119.989 119.989 120.315 -0.326 RESID 76 (M): HA 4.338 4.338 4.362 -0.024 RESID 76 (M): CA 57.159 57.159 57.450 -0.291 RESID 76 (M): CB 34.819 34.819 32.307 2.512 RESID 77 (K): N 121.432 121.432 121.164 0.268 RESID 77 (K): HA 3.613 3.613 4.060 -0.447 RESID 77 (K): CA 60.133 60.133 59.491 0.642 RESID 77 (K): CB 32.259 32.259 32.304 -0.045 RESID 78 (E): N 117.200 117.200 116.227 0.973 RESID 78 (E): HA 4.129 4.129 4.255 -0.126 RESID 78 (E): CA 57.530 57.530 57.329 0.201 RESID 78 (E): CB 29.525 29.525 29.562 -0.037 RESID 79 (L): N 119.315 119.315 119.278 0.037 RESID 79 (L): HA 4.024 4.024 4.289 -0.265 RESID 79 (L): CA 57.082 57.082 56.793 0.289 RESID 79 (L): CB 42.871 42.871 42.837 0.034 RESID 80 (L): N 114.760 114.760 118.367 -3.607 RESID 80 (L): HA 4.296 4.296 4.272 0.024 RESID 80 (L): CA 53.874 53.874 55.157 -1.283 RESID 80 (L): CB 41.708 41.708 40.296 1.412 RESID 81 (K): N 120.468 120.468 118.817 1.651 RESID 81 (K): HA 3.912 3.912 4.077 -0.165 RESID 81 (K): CA 59.201 59.201 58.744 0.457 RESID 81 (K): CB 32.409 32.409 31.403 1.006 RESID 82 (D): N 118.031 118.031 119.562 -1.531 RESID 82 (D): HA 4.693 4.693 4.412 0.281 RESID 82 (D): CA 55.118 55.118 56.774 -1.656 RESID 82 (D): CB 41.445 41.445 41.094 0.351 RESID 83 (V): N 115.842 115.842 116.596 -0.754 RESID 83 (V): HA 4.192 4.192 4.205 -0.013 RESID 83 (V): CA 61.812 61.812 61.940 -0.128 RESID 83 (V): CB 32.753 32.753 33.614 -0.861 RESID 84 (L): N 123.084 123.084 122.658 0.426 RESID 84 (L): HA 4.542 4.542 4.627 -0.085 RESID 84 (L): CA 52.038 52.038 51.899 0.139 RESID 84 (L): CB 42.140 42.140 41.878 0.262 RESID 85 (P): HA 4.336 4.336 4.442 -0.106 RESID 85 (P): CA 62.853 62.853 63.346 -0.493 RESID 85 (P): CB 32.178 32.178 31.192 0.986 RESID 86 (Q): N 121.533 121.533 122.375 -0.842 RESID 86 (Q): HA 4.144 4.144 4.462 -0.318 RESID 86 (Q): CA 55.689 55.689 54.883 0.806 RESID 86 (Q): CB 29.618 29.618 31.887 -2.268 RESID 87 (K): N 123.688 123.688 119.293 4.395 RESID 87 (K): HA 4.246 4.246 4.106 0.140 RESID 87 (K): CA 56.241 56.241 57.248 -1.007 RESID 87 (K): CB 33.528 33.528 30.912 2.616 N HA C CA CB H RESID 4 (M): -0.551 -0.136 ----- 1.011 2.236 ----- RESID 5 (D): -2.018 -0.194 ----- 1.053 -0.693 ----- RESID 6 (E): 1.467 -0.222 ----- 1.029 -0.841 ----- RESID 7 (G): -2.230 ----- ----- 0.414 ----- ----- RESID 8 (A): 0.999 -0.075 ----- 0.194 0.444 ----- RESID 9 (V): 1.930 -0.332 ----- 0.037 1.357 ----- RESID 10 (L): 6.575 -0.100 ----- -0.363 1.593 ----- RESID 11 (T): ----- 0.700 ----- -1.768 2.411 ----- RESID 12 (L): ----- -0.181 ----- -0.163 -0.345 ----- RESID 13 (A): -0.543 -0.341 ----- 0.935 0.818 ----- RESID 14 (A): -1.254 0.039 ----- -0.232 -0.729 ----- RESID 15 (D): -2.247 -0.117 ----- -2.680 -1.210 ----- RESID 16 (L): -3.946 -0.599 ----- 0.053 -2.101 ----- RESID 17 (S): -1.432 -0.181 ----- 0.312 -0.409 ----- RESID 18 (S): -5.185 0.524 ----- -0.411 3.814 ----- RESID 19 (A): -0.698 0.502 ----- -0.820 3.607 ----- RESID 20 (T): 1.855 0.557 ----- -1.163 1.688 ----- RESID 21 (L): 5.773 -0.207 ----- -0.671 2.295 ----- RESID 22 (D): 2.497 -0.021 ----- 0.552 -2.044 ----- RESID 23 (I): 6.335 -0.307 ----- -2.091 -0.932 ----- RESID 24 (S): 7.963 -0.452 ----- 0.704 -0.667 ----- RESID 25 (K): 4.735 -0.158 ----- 2.298 -0.586 ----- RESID 26 (Q): -3.057 -0.352 ----- 2.454 -0.265 ----- RESID 27 (W): -6.668 -0.297 ----- 3.861 -0.854 ----- RESID 28 (S): 2.502 -0.395 ----- 3.334 -0.914 ----- RESID 29 (N): 2.136 0.000 ----- 2.148 0.410 ----- RESID 30 (V): ----- ----- ----- -9.349 -1.700 ----- RESID 31 (F): 6.891 -1.320 ----- 7.032 1.279 ----- RESID 32 (N): -3.729 0.231 ----- 0.464 0.524 ----- RESID 33 (I): 2.143 -0.370 ----- 1.879 1.021 ----- RESID 34 (L): 1.620 0.081 ----- -0.111 -0.567 ----- RESID 35 (R): 3.934 -0.299 ----- 0.134 0.159 ----- RESID 36 (E): 1.309 -0.057 ----- -0.477 0.071 ----- RESID 37 (N): 0.749 -0.096 ----- 0.207 1.347 ----- RESID 38 (D): -6.029 0.215 ----- 0.942 -0.818 ----- RESID 39 (F): -3.379 0.076 ----- 2.175 -0.580 ----- RESID 40 (E): -1.990 -0.229 ----- -0.028 0.811 ----- RESID 41 (P): ----- 0.648 ----- -0.590 0.370 ----- RESID 42 (K): -0.964 0.162 ----- 0.405 3.740 ----- RESID 43 (F): 5.742 1.191 ----- -0.887 1.848 ----- RESID 44 (L): -0.506 0.591 ----- -1.598 5.116 ----- RESID 45 (C): -4.369 0.663 ----- -0.417 -0.678 ----- RESID 46 (E): 2.363 0.223 ----- -1.506 3.548 ----- RESID 47 (V): 1.882 0.595 ----- -0.844 0.245 ----- RESID 48 (K): 2.548 0.182 ----- -0.552 4.174 ----- RESID 49 (L): -2.069 0.505 ----- -0.739 4.683 ----- RESID 50 (A): 0.493 1.575 ----- -1.690 5.374 ----- RESID 51 (F): -4.325 -0.053 ----- 1.106 -0.910 ----- RESID 52 (K): 0.256 0.172 ----- -0.474 0.863 ----- RESID 53 (C): -0.753 -0.106 ----- -0.290 -0.956 ----- RESID 54 (D): 3.872 -0.056 ----- 0.574 -0.999 ----- RESID 55 (G): 0.318 ----- ----- 0.738 ----- ----- RESID 56 (E): -0.194 0.006 ----- -0.492 2.021 ----- RESID 57 (I): 1.084 -0.170 ----- 0.099 -0.696 ----- RESID 58 (K): 1.801 0.062 ----- -1.151 1.453 ----- RESID 59 (T): -2.927 0.720 ----- -1.102 2.272 ----- RESID 60 (F): -4.818 -0.035 ----- 0.633 0.969 ----- RESID 61 (S): 0.479 0.112 ----- 0.125 0.797 ----- RESID 62 (D): -1.577 0.171 ----- 0.432 0.758 ----- RESID 63 (L): 1.792 -0.825 ----- 1.977 -0.484 ----- RESID 64 (Q): 3.677 -0.419 ----- 1.999 -3.792 ----- RESID 65 (S): 0.446 -0.109 ----- 0.193 -1.179 ----- RESID 66 (L): 2.914 0.387 ----- 0.568 -0.138 ----- RESID 67 (R): 2.991 -0.252 ----- 0.437 0.095 ----- RESID 68 (K): 1.798 -0.032 ----- 0.070 0.003 ----- RESID 69 (F): 1.730 0.112 ----- 0.333 1.091 ----- RESID 70 (A): 1.341 -0.114 ----- -0.311 0.473 ----- RESID 71 (S): -3.006 -0.257 ----- 0.275 0.156 ----- RESID 72 (Q): 0.965 0.130 ----- -1.618 0.689 ----- RESID 73 (K): 0.002 0.319 ----- -1.637 0.991 ----- RESID 74 (S): ----- ----- ----- 0.303 -0.588 ----- RESID 75 (S): -1.393 0.066 ----- -1.098 -0.386 ----- RESID 76 (M): -0.326 -0.024 ----- -0.291 2.512 ----- RESID 77 (K): 0.268 -0.447 ----- 0.642 -0.045 ----- RESID 78 (E): 0.973 -0.126 ----- 0.201 -0.037 ----- RESID 79 (L): 0.037 -0.265 ----- 0.289 0.034 ----- RESID 80 (L): -3.607 0.024 ----- -1.283 1.412 ----- RESID 81 (K): 1.651 -0.165 ----- 0.457 1.006 ----- RESID 82 (D): -1.531 0.281 ----- -1.656 0.351 ----- RESID 83 (V): -0.754 -0.013 ----- -0.128 -0.861 ----- RESID 84 (L): 0.426 -0.085 ----- 0.139 0.262 ----- RESID 85 (P): ----- -0.106 ----- -0.493 0.986 ----- RESID 86 (Q): -0.842 -0.318 ----- 0.806 -2.268 ----- RESID 87 (K): 4.395 0.140 ----- -1.007 2.616 ----- DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 78 Average Difference: -0.368 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 83 Average Difference: -0.002 +/- 0.406 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: 1.717 ppm Count: 85 Average Difference: -0.053 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 83 Average Difference: -0.546 +/- 1.707 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.750 -0.499 RESID 3 (L): CA 55.335 55.335 54.311 1.024 RESID 3 (L): CB 42.301 42.301 42.854 -0.553 RESID 4 (M): N 121.761 121.761 120.518 1.243 RESID 4 (M): HA 4.422 4.422 4.644 -0.222 RESID 4 (M): CA 55.404 55.404 54.191 1.214 RESID 4 (M): CB 33.059 33.059 32.364 0.695 RESID 5 (D): N 122.449 122.449 121.223 1.226 RESID 5 (D): HA 4.579 4.579 4.757 -0.178 RESID 5 (D): CA 54.696 54.696 54.166 0.530 RESID 5 (D): CB 41.307 41.307 41.641 -0.334 RESID 6 (E): N 121.856 121.856 121.873 -0.017 RESID 6 (E): HA 4.274 4.274 4.456 -0.182 RESID 6 (E): CA 56.907 56.907 55.924 0.983 RESID 6 (E): CB 30.047 30.047 29.026 1.021 RESID 7 (G): N 110.268 110.268 111.374 -1.106 RESID 7 (G): CA 45.538 45.538 44.956 0.582 RESID 8 (A): N 123.141 123.141 125.007 -1.866 RESID 8 (A): HA 4.523 4.523 4.693 -0.170 RESID 8 (A): CA 51.850 51.850 51.638 0.212 RESID 8 (A): CB 20.732 20.732 18.984 1.748 RESID 9 (V): N 120.521 120.521 123.947 -3.426 RESID 9 (V): HA 4.219 4.219 4.337 -0.118 RESID 9 (V): CA 61.901 61.901 61.728 0.173 RESID 9 (V): CB 33.936 33.936 33.377 0.559 RESID 10 (L): N 128.790 128.790 125.198 3.592 RESID 10 (L): HA 4.659 4.659 4.835 -0.176 RESID 10 (L): CA 54.202 54.202 54.990 -0.788 RESID 10 (L): CB 43.815 43.815 42.535 1.280 RESID 11 (T): HA 5.349 5.349 4.515 0.834 RESID 11 (T): CA 60.386 60.386 61.234 -0.848 RESID 11 (T): CB 72.001 72.001 69.795 2.206 RESID 12 (L): HA 4.461 4.461 4.936 -0.475 RESID 12 (L): CA 54.421 54.421 53.450 0.971 RESID 12 (L): CB 43.433 43.433 43.932 -0.499 RESID 13 (A): N 125.942 125.942 124.254 1.688 RESID 13 (A): HA 4.311 4.311 4.520 -0.209 RESID 13 (A): CA 51.973 51.973 51.688 0.285 RESID 13 (A): CB 20.258 20.258 20.311 -0.053 RESID 14 (A): N 125.619 125.619 118.848 6.771 RESID 14 (A): HA 4.121 4.121 4.412 -0.291 RESID 14 (A): CA 54.677 54.677 52.610 2.067 RESID 14 (A): CB 18.366 18.366 19.944 -1.578 RESID 15 (D): N 114.584 114.584 118.328 -3.744 RESID 15 (D): HA 4.482 4.482 4.525 -0.043 RESID 15 (D): CA 52.858 52.858 55.054 -2.196 RESID 15 (D): CB 40.064 40.064 40.678 -0.614 RESID 16 (L): N 115.700 115.700 122.182 -6.482 RESID 16 (L): HA 3.667 3.667 4.611 -0.944 RESID 16 (L): CA 56.389 56.389 53.678 2.711 RESID 16 (L): CB 40.261 40.261 42.112 -1.851 RESID 17 (S): N 112.160 112.160 116.890 -4.730 RESID 17 (S): HA 4.389 4.389 4.196 0.193 RESID 17 (S): CA 59.732 59.732 60.734 -1.002 RESID 17 (S): CB 64.092 64.092 63.578 0.514 RESID 18 (S): N 114.973 114.973 113.048 1.925 RESID 18 (S): HA 5.024 5.024 4.464 0.560 RESID 18 (S): CA 56.996 56.996 57.866 -0.870 RESID 18 (S): CB 65.549 65.549 65.422 0.127 RESID 19 (A): N 122.800 122.800 124.367 -1.567 RESID 19 (A): HA 4.993 4.993 4.643 0.350 RESID 19 (A): CA 50.637 50.637 52.674 -2.037 RESID 19 (A): CB 23.521 23.521 19.833 3.688 RESID 20 (T): N 115.578 115.578 117.315 -1.737 RESID 20 (T): HA 5.016 5.016 4.376 0.640 RESID 20 (T): CA 61.219 61.219 62.407 -1.188 RESID 20 (T): CB 71.159 71.159 69.061 2.098 RESID 21 (L): N 126.796 126.796 123.967 2.829 RESID 21 (L): HA 4.721 4.721 4.599 0.122 RESID 21 (L): CA 53.679 53.679 54.305 -0.626 RESID 21 (L): CB 44.900 44.900 44.512 0.388 RESID 22 (D): N 124.700 124.700 125.186 -0.486 RESID 22 (D): HA 4.757 4.757 4.754 0.003 RESID 22 (D): CA 54.017 54.017 53.821 0.196 RESID 22 (D): CB 41.983 41.983 42.192 -0.209 RESID 23 (I): N 124.629 124.629 122.755 1.874 RESID 23 (I): HA 4.031 4.031 4.061 -0.030 RESID 23 (I): CA 59.629 59.629 62.144 -2.515 RESID 23 (I): CB 38.062 38.062 38.861 -0.799 RESID 24 (S): N 125.361 125.361 115.999 9.362 RESID 24 (S): HA 4.398 4.398 4.647 -0.249 RESID 24 (S): CA 58.184 58.184 57.572 0.612 RESID 24 (S): CB 64.557 64.557 63.319 1.238 RESID 25 (K): N 124.630 124.630 127.949 -3.319 RESID 25 (K): HA 4.181 4.181 4.701 -0.520 RESID 25 (K): CA 58.427 58.427 55.247 3.180 RESID 25 (K): CB 32.042 32.042 31.751 0.291 RESID 26 (Q): N 117.379 117.379 119.761 -2.382 RESID 26 (Q): HA 4.066 4.066 4.190 -0.124 RESID 26 (Q): CA 59.321 59.321 57.064 2.257 RESID 26 (Q): CB 28.773 28.773 28.726 0.047 RESID 27 (W): N 118.412 118.412 119.681 -1.269 RESID 27 (W): HA 4.561 4.561 4.560 0.001 RESID 27 (W): CA 60.228 60.228 57.052 3.176 RESID 27 (W): CB 30.121 30.121 29.996 0.125 RESID 28 (S): N 117.604 117.604 111.819 5.785 RESID 28 (S): HA 4.009 4.009 4.228 -0.219 RESID 28 (S): CA 62.130 62.130 59.398 2.732 RESID 28 (S): CB 62.273 62.273 61.422 0.851 RESID 29 (N): N 121.383 121.383 119.708 1.675 RESID 29 (N): HA 4.595 4.595 4.708 -0.113 RESID 29 (N): CA 55.824 55.824 53.133 2.691 RESID 29 (N): CB 38.163 38.163 37.150 1.013 RESID 30 (V): CA 56.222 56.222 63.482 -7.260 RESID 30 (V): CB 29.494 29.494 32.591 -3.097 RESID 31 (F): N 121.135 121.135 122.012 -0.877 RESID 31 (F): HA 3.517 3.517 3.944 -0.427 RESID 31 (F): CA 62.835 62.835 62.616 0.219 RESID 31 (F): CB 40.156 40.156 38.942 1.214 RESID 32 (N): N 117.099 117.099 117.733 -0.634 RESID 32 (N): HA 4.368 4.368 4.351 0.017 RESID 32 (N): CA 57.015 57.015 56.645 0.370 RESID 32 (N): CB 38.839 38.839 38.125 0.714 RESID 33 (I): N 120.541 120.541 120.426 0.115 RESID 33 (I): HA 3.789 3.789 3.830 -0.041 RESID 33 (I): CA 64.520 64.520 63.518 1.002 RESID 33 (I): CB 38.339 38.339 37.002 1.337 RESID 34 (L): N 121.099 121.099 119.467 1.632 RESID 34 (L): HA 3.858 3.858 3.719 0.139 RESID 34 (L): CA 57.819 57.819 57.757 0.062 RESID 34 (L): CB 40.665 40.665 40.875 -0.210 RESID 35 (R): N 122.638 122.638 119.464 3.174 RESID 35 (R): HA 3.856 3.856 3.822 0.034 RESID 35 (R): CA 59.121 59.121 59.422 -0.301 RESID 35 (R): CB 29.849 29.849 29.846 0.003 RESID 36 (E): N 120.533 120.533 118.625 1.908 RESID 36 (E): HA 4.110 4.110 4.115 -0.005 RESID 36 (E): CA 58.210 58.210 58.670 -0.460 RESID 36 (E): CB 29.729 29.729 29.618 0.111 RESID 37 (N): N 115.321 115.321 115.583 -0.262 RESID 37 (N): HA 4.838 4.838 4.654 0.184 RESID 37 (N): CA 53.744 53.744 53.649 0.095 RESID 37 (N): CB 40.546 40.546 38.537 2.009 RESID 38 (D): N 111.921 111.921 115.684 -3.763 RESID 38 (D): HA 4.685 4.685 4.470 0.215 RESID 38 (D): CA 56.511 56.511 55.149 1.362 RESID 38 (D): CB 38.202 38.202 39.557 -1.355 RESID 39 (F): N 114.378 114.378 118.132 -3.754 RESID 39 (F): HA 4.584 4.584 4.377 0.207 RESID 39 (F): CA 59.418 59.418 58.806 0.612 RESID 39 (F): CB 38.965 38.965 39.485 -0.520 RESID 40 (E): N 115.531 115.531 119.141 -3.610 RESID 40 (E): HA 3.908 3.908 4.115 -0.207 RESID 40 (E): CA 56.255 56.255 55.794 0.461 RESID 40 (E): CB 28.726 28.726 29.384 -0.658 RESID 41 (P): HA 5.293 5.293 4.695 0.598 RESID 41 (P): CA 61.899 61.899 62.628 -0.729 RESID 41 (P): CB 33.151 33.151 32.409 0.742 RESID 42 (K): N 118.255 118.255 119.444 -1.189 RESID 42 (K): HA 4.700 4.700 4.894 -0.194 RESID 42 (K): CA 55.476 55.476 55.520 -0.044 RESID 42 (K): CB 36.723 36.723 34.665 2.058 RESID 43 (F): N 122.245 122.245 123.282 -1.037 RESID 43 (F): HA 5.445 5.445 4.554 0.891 RESID 43 (F): CA 57.496 57.496 57.691 -0.195 RESID 43 (F): CB 41.129 41.129 39.426 1.703 RESID 44 (L): N 124.272 124.272 127.450 -3.178 RESID 44 (L): HA 4.813 4.813 4.435 0.378 RESID 44 (L): CA 53.210 53.210 54.389 -1.179 RESID 44 (L): CB 44.365 44.365 39.858 4.507 RESID 45 (C): N 120.218 120.218 124.376 -4.158 RESID 45 (C): HA 5.190 5.190 4.342 0.848 RESID 45 (C): CA 56.881 56.881 58.847 -1.966 RESID 45 (C): CB 30.509 30.509 27.511 2.998 RESID 46 (E): N 127.444 127.444 124.525 2.919 RESID 46 (E): HA 4.602 4.602 4.431 0.171 RESID 46 (E): CA 55.198 55.198 55.431 -0.233 RESID 46 (E): CB 32.378 32.378 28.626 3.752 RESID 47 (V): N 126.664 126.664 117.255 9.409 RESID 47 (V): HA 4.732 4.732 4.057 0.675 RESID 47 (V): CA 61.110 61.110 62.287 -1.177 RESID 47 (V): CB 33.464 33.464 32.306 1.157 RESID 48 (K): N 124.434 124.434 121.466 2.968 RESID 48 (K): HA 4.867 4.867 4.542 0.325 RESID 48 (K): CA 54.152 54.152 54.930 -0.778 RESID 48 (K): CB 36.771 36.771 34.261 2.510 RESID 49 (L): N 124.048 124.048 126.236 -2.188 RESID 49 (L): HA 4.911 4.911 4.432 0.479 RESID 49 (L): CA 53.967 53.967 53.793 0.174 RESID 49 (L): CB 45.981 45.981 41.609 4.372 RESID 50 (A): N 130.149 130.149 127.133 3.016 RESID 50 (A): HA 5.840 5.840 4.751 1.089 RESID 50 (A): CA 49.275 49.275 51.202 -1.927 RESID 50 (A): CB 23.034 23.034 18.646 4.388 RESID 51 (F): N 115.001 115.001 122.232 -7.231 RESID 51 (F): HA 4.811 4.811 5.047 -0.236 RESID 51 (F): CA 56.735 56.735 55.066 1.669 RESID 51 (F): CB 39.262 39.262 41.106 -1.845 RESID 52 (K): N 122.139 122.139 122.365 -0.226 RESID 52 (K): HA 4.904 4.904 4.582 0.322 RESID 52 (K): CA 55.370 55.370 56.087 -0.717 RESID 52 (K): CB 34.075 34.075 32.381 1.694 RESID 53 (C): N 125.893 125.893 127.697 -1.804 RESID 53 (C): HA 4.801 4.801 4.829 -0.028 RESID 53 (C): CA 58.656 58.656 58.946 -0.290 RESID 53 (C): CB 28.954 28.954 30.110 -1.156 RESID 54 (D): N 131.027 131.027 127.294 3.733 RESID 54 (D): HA 4.356 4.356 4.368 -0.012 RESID 54 (D): CA 55.789 55.789 55.516 0.273 RESID 54 (D): CB 39.842 39.842 40.458 -0.616 RESID 55 (G): N 104.172 104.172 102.906 1.266 RESID 55 (G): CA 45.685 45.685 45.008 0.677 RESID 56 (E): N 120.557 120.557 120.264 0.293 RESID 56 (E): HA 4.639 4.639 4.709 -0.070 RESID 56 (E): CA 54.069 54.069 54.170 -0.101 RESID 56 (E): CB 33.498 33.498 31.682 1.816 RESID 57 (I): N 123.029 123.029 122.889 0.140 RESID 57 (I): HA 4.356 4.356 4.416 -0.060 RESID 57 (I): CA 59.809 59.809 59.996 -0.187 RESID 57 (I): CB 36.876 36.876 37.261 -0.385 RESID 58 (K): N 130.275 130.275 129.010 1.265 RESID 58 (K): HA 4.190 4.190 4.378 -0.188 RESID 58 (K): CA 52.259 52.259 53.362 -1.103 RESID 58 (K): CB 33.114 33.114 32.487 0.627 RESID 59 (T): N 112.811 112.811 115.377 -2.566 RESID 59 (T): HA 5.100 5.100 4.481 0.619 RESID 59 (T): CA 60.409 60.409 61.169 -0.760 RESID 59 (T): CB 70.886 70.886 69.281 1.605 RESID 60 (F): N 121.789 121.789 124.803 -3.014 RESID 60 (F): HA 4.768 4.768 4.776 -0.008 RESID 60 (F): CA 57.623 57.623 57.216 0.407 RESID 60 (F): CB 44.138 44.138 43.312 0.826 RESID 61 (S): N 116.498 116.498 116.322 0.176 RESID 61 (S): HA 4.876 4.876 4.594 0.282 RESID 61 (S): CA 58.232 58.232 58.109 0.123 RESID 61 (S): CB 64.611 64.611 64.388 0.223 RESID 62 (D): N 117.813 117.813 121.797 -3.984 RESID 62 (D): HA 5.076 5.076 4.869 0.207 RESID 62 (D): CA 53.246 53.246 53.507 -0.261 RESID 62 (D): CB 44.175 44.175 42.731 1.444 RESID 63 (L): N 122.385 122.385 125.799 -3.414 RESID 63 (L): HA 3.823 3.823 4.195 -0.372 RESID 63 (L): CA 56.818 56.818 57.672 -0.854 RESID 63 (L): CB 41.975 41.975 42.161 -0.186 RESID 64 (Q): N 121.981 121.981 119.233 2.748 RESID 64 (Q): HA 4.010 4.010 4.008 0.002 RESID 64 (Q): CA 59.379 59.379 58.836 0.543 RESID 64 (Q): CB 27.595 27.595 27.984 -0.389 RESID 65 (S): N 118.758 118.758 115.585 3.173 RESID 65 (S): HA 4.220 4.220 4.317 -0.097 RESID 65 (S): CA 62.205 62.205 61.912 0.293 RESID 65 (S): CB 62.355 62.355 63.189 -0.834 RESID 66 (L): N 125.879 125.879 122.807 3.072 RESID 66 (L): HA 3.181 3.181 3.658 -0.477 RESID 66 (L): CA 58.139 58.139 57.166 0.973 RESID 66 (L): CB 41.269 41.269 41.267 0.002 RESID 67 (R): N 121.270 121.270 119.578 1.692 RESID 67 (R): HA 3.611 3.611 3.867 -0.256 RESID 67 (R): CA 59.995 59.995 59.930 0.065 RESID 67 (R): CB 29.825 29.825 30.029 -0.204 RESID 68 (K): N 120.624 120.624 117.928 2.696 RESID 68 (K): HA 3.951 3.951 4.066 -0.115 RESID 68 (K): CA 59.482 59.482 59.228 0.253 RESID 68 (K): CB 32.293 32.293 32.308 -0.015 RESID 69 (F): N 122.104 122.104 120.689 1.415 RESID 69 (F): HA 4.256 4.256 4.276 -0.020 RESID 69 (F): CA 61.215 61.215 60.967 0.248 RESID 69 (F): CB 40.171 40.171 39.513 0.658 RESID 70 (A): N 121.297 121.297 120.151 1.146 RESID 70 (A): HA 3.732 3.732 4.088 -0.356 RESID 70 (A): CA 54.455 54.455 54.632 -0.176 RESID 70 (A): CB 18.697 18.697 18.002 0.695 RESID 71 (S): N 109.734 109.734 113.105 -3.371 RESID 71 (S): HA 3.948 3.948 4.088 -0.140 RESID 71 (S): CA 60.995 60.995 61.035 -0.040 RESID 71 (S): CB 63.451 63.451 63.223 0.228 RESID 72 (Q): N 118.485 118.485 118.173 0.312 RESID 72 (Q): HA 4.307 4.307 4.156 0.151 RESID 72 (Q): CA 55.144 55.144 56.741 -1.597 RESID 72 (Q): CB 29.619 29.619 28.545 1.074 RESID 73 (K): N 121.680 121.680 121.298 0.382 RESID 73 (K): HA 4.597 4.597 4.289 0.308 RESID 73 (K): CA 53.219 53.219 56.029 -2.810 RESID 73 (K): CB 33.143 33.143 32.911 0.232 RESID 74 (S): CA 62.000 62.000 61.910 0.090 RESID 74 (S): CB 62.392 62.392 63.329 -0.937 RESID 75 (S): N 115.269 115.269 116.649 -1.380 RESID 75 (S): HA 4.299 4.299 4.267 0.032 RESID 75 (S): CA 59.939 59.939 61.424 -1.485 RESID 75 (S): CB 62.592 62.592 63.315 -0.723 RESID 76 (M): N 119.989 119.989 120.660 -0.671 RESID 76 (M): HA 4.338 4.338 4.327 0.011 RESID 76 (M): CA 57.159 57.159 58.215 -1.056 RESID 76 (M): CB 34.819 34.819 32.094 2.725 RESID 77 (K): N 121.432 121.432 120.279 1.153 RESID 77 (K): HA 3.613 3.613 4.031 -0.418 RESID 77 (K): CA 60.133 60.133 59.125 1.008 RESID 77 (K): CB 32.259 32.259 32.363 -0.104 RESID 78 (E): N 117.200 117.200 115.759 1.441 RESID 78 (E): HA 4.129 4.129 4.269 -0.140 RESID 78 (E): CA 57.530 57.530 56.413 1.117 RESID 78 (E): CB 29.525 29.525 29.995 -0.470 RESID 79 (L): N 119.315 119.315 119.604 -0.289 RESID 79 (L): HA 4.024 4.024 4.198 -0.174 RESID 79 (L): CA 57.082 57.082 57.305 -0.223 RESID 79 (L): CB 42.871 42.871 42.746 0.125 RESID 80 (L): N 114.760 114.760 118.300 -3.540 RESID 80 (L): HA 4.296 4.296 4.289 0.007 RESID 80 (L): CA 53.874 53.874 54.632 -0.758 RESID 80 (L): CB 41.708 41.708 40.314 1.394 RESID 81 (K): N 120.468 120.468 117.605 2.863 RESID 81 (K): HA 3.912 3.912 3.996 -0.084 RESID 81 (K): CA 59.201 59.201 58.939 0.262 RESID 81 (K): CB 32.409 32.409 31.602 0.806 RESID 82 (D): N 118.031 118.031 118.613 -0.582 RESID 82 (D): HA 4.693 4.693 4.568 0.125 RESID 82 (D): CA 55.118 55.118 56.411 -1.293 RESID 82 (D): CB 41.445 41.445 41.408 0.036 RESID 83 (V): N 115.842 115.842 113.171 2.671 RESID 83 (V): HA 4.192 4.192 4.258 -0.066 RESID 83 (V): CA 61.812 61.812 63.301 -1.489 RESID 83 (V): CB 32.753 32.753 33.474 -0.722 RESID 84 (L): N 123.084 123.084 123.715 -0.631 RESID 84 (L): HA 4.542 4.542 4.700 -0.158 RESID 84 (L): CA 52.038 52.038 53.185 -1.147 RESID 84 (L): CB 42.140 42.140 41.867 0.273 RESID 85 (P): HA 4.336 4.336 4.407 -0.071 RESID 85 (P): CA 62.853 62.853 63.174 -0.321 RESID 85 (P): CB 32.178 32.178 31.566 0.612 RESID 86 (Q): N 121.533 121.533 124.289 -2.756 RESID 86 (Q): HA 4.144 4.144 4.431 -0.287 RESID 86 (Q): CA 55.689 55.689 55.203 0.486 RESID 86 (Q): CB 29.618 29.618 29.387 0.231 RESID 87 (K): N 123.688 123.688 119.314 4.374 RESID 87 (K): HA 4.246 4.246 4.113 0.133 RESID 87 (K): CA 56.241 56.241 57.713 -1.472 RESID 87 (K): CB 33.528 33.528 32.401 1.127 N HA C CA CB H RESID 4 (M): 1.243 -0.222 ----- 1.214 0.695 ----- RESID 5 (D): 1.226 -0.178 ----- 0.530 -0.334 ----- RESID 6 (E): -0.017 -0.182 ----- 0.983 1.021 ----- RESID 7 (G): -1.106 ----- ----- 0.582 ----- ----- RESID 8 (A): -1.866 -0.170 ----- 0.212 1.748 ----- RESID 9 (V): -3.426 -0.118 ----- 0.173 0.559 ----- RESID 10 (L): 3.592 -0.176 ----- -0.788 1.280 ----- RESID 11 (T): ----- 0.834 ----- -0.848 2.206 ----- RESID 12 (L): ----- -0.475 ----- 0.971 -0.499 ----- RESID 13 (A): 1.688 -0.209 ----- 0.285 -0.053 ----- RESID 14 (A): 6.771 -0.291 ----- 2.067 -1.578 ----- RESID 15 (D): -3.744 -0.043 ----- -2.196 -0.614 ----- RESID 16 (L): -6.482 -0.944 ----- 2.711 -1.851 ----- RESID 17 (S): -4.730 0.193 ----- -1.002 0.514 ----- RESID 18 (S): 1.925 0.560 ----- -0.870 0.127 ----- RESID 19 (A): -1.567 0.350 ----- -2.037 3.688 ----- RESID 20 (T): -1.737 0.640 ----- -1.188 2.098 ----- RESID 21 (L): 2.829 0.122 ----- -0.626 0.388 ----- RESID 22 (D): -0.486 0.003 ----- 0.196 -0.209 ----- RESID 23 (I): 1.874 -0.030 ----- -2.515 -0.799 ----- RESID 24 (S): 9.362 -0.249 ----- 0.612 1.238 ----- RESID 25 (K): -3.319 -0.520 ----- 3.180 0.291 ----- RESID 26 (Q): -2.382 -0.124 ----- 2.257 0.047 ----- RESID 27 (W): -1.269 0.001 ----- 3.176 0.125 ----- RESID 28 (S): 5.785 -0.219 ----- 2.732 0.851 ----- RESID 29 (N): 1.675 -0.113 ----- 2.691 1.013 ----- RESID 30 (V): ----- ----- ----- -7.260 -3.097 ----- RESID 31 (F): -0.877 -0.427 ----- 0.219 1.214 ----- RESID 32 (N): -0.634 0.017 ----- 0.370 0.714 ----- RESID 33 (I): 0.115 -0.041 ----- 1.002 1.337 ----- RESID 34 (L): 1.632 0.139 ----- 0.062 -0.210 ----- RESID 35 (R): 3.174 0.034 ----- -0.301 0.003 ----- RESID 36 (E): 1.908 -0.005 ----- -0.460 0.111 ----- RESID 37 (N): -0.262 0.184 ----- 0.095 2.009 ----- RESID 38 (D): -3.763 0.215 ----- 1.362 -1.355 ----- RESID 39 (F): -3.754 0.207 ----- 0.612 -0.520 ----- RESID 40 (E): -3.610 -0.207 ----- 0.461 -0.658 ----- RESID 41 (P): ----- 0.598 ----- -0.729 0.742 ----- RESID 42 (K): -1.189 -0.194 ----- -0.044 2.058 ----- RESID 43 (F): -1.037 0.891 ----- -0.195 1.703 ----- RESID 44 (L): -3.178 0.378 ----- -1.179 4.507 ----- RESID 45 (C): -4.158 0.848 ----- -1.966 2.998 ----- RESID 46 (E): 2.919 0.171 ----- -0.233 3.752 ----- RESID 47 (V): 9.409 0.675 ----- -1.177 1.157 ----- RESID 48 (K): 2.968 0.325 ----- -0.778 2.510 ----- RESID 49 (L): -2.188 0.479 ----- 0.174 4.372 ----- RESID 50 (A): 3.016 1.089 ----- -1.927 4.388 ----- RESID 51 (F): -7.231 -0.236 ----- 1.669 -1.845 ----- RESID 52 (K): -0.226 0.322 ----- -0.717 1.694 ----- RESID 53 (C): -1.804 -0.028 ----- -0.290 -1.156 ----- RESID 54 (D): 3.733 -0.012 ----- 0.273 -0.616 ----- RESID 55 (G): 1.266 ----- ----- 0.677 ----- ----- RESID 56 (E): 0.293 -0.070 ----- -0.101 1.816 ----- RESID 57 (I): 0.140 -0.060 ----- -0.187 -0.385 ----- RESID 58 (K): 1.265 -0.188 ----- -1.103 0.627 ----- RESID 59 (T): -2.566 0.619 ----- -0.760 1.605 ----- RESID 60 (F): -3.014 -0.008 ----- 0.407 0.826 ----- RESID 61 (S): 0.176 0.282 ----- 0.123 0.223 ----- RESID 62 (D): -3.984 0.207 ----- -0.261 1.444 ----- RESID 63 (L): -3.414 -0.372 ----- -0.854 -0.186 ----- RESID 64 (Q): 2.748 0.002 ----- 0.543 -0.389 ----- RESID 65 (S): 3.173 -0.097 ----- 0.293 -0.834 ----- RESID 66 (L): 3.072 -0.477 ----- 0.973 0.002 ----- RESID 67 (R): 1.692 -0.256 ----- 0.065 -0.204 ----- RESID 68 (K): 2.696 -0.115 ----- 0.253 -0.015 ----- RESID 69 (F): 1.415 -0.020 ----- 0.248 0.658 ----- RESID 70 (A): 1.146 -0.356 ----- -0.176 0.695 ----- RESID 71 (S): -3.371 -0.140 ----- -0.040 0.228 ----- RESID 72 (Q): 0.312 0.151 ----- -1.597 1.074 ----- RESID 73 (K): 0.382 0.308 ----- -2.810 0.232 ----- RESID 74 (S): ----- ----- ----- 0.090 -0.937 ----- RESID 75 (S): -1.380 0.032 ----- -1.485 -0.723 ----- RESID 76 (M): -0.671 0.011 ----- -1.056 2.725 ----- RESID 77 (K): 1.153 -0.418 ----- 1.008 -0.104 ----- RESID 78 (E): 1.441 -0.140 ----- 1.117 -0.470 ----- RESID 79 (L): -0.289 -0.174 ----- -0.223 0.125 ----- RESID 80 (L): -3.540 0.007 ----- -0.758 1.394 ----- RESID 81 (K): 2.863 -0.084 ----- 0.262 0.806 ----- RESID 82 (D): -0.582 0.125 ----- -1.293 0.036 ----- RESID 83 (V): 2.671 -0.066 ----- -1.489 -0.722 ----- RESID 84 (L): -0.631 -0.158 ----- -1.147 0.273 ----- RESID 85 (P): ----- -0.071 ----- -0.321 0.612 ----- RESID 86 (Q): -2.756 -0.287 ----- 0.486 0.231 ----- RESID 87 (K): 4.374 0.133 ----- -1.472 1.127 ----- DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 78 Average Difference: -0.088 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 83 Average Difference: -0.016 +/- 0.349 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: 1.449 ppm Count: 85 Average Difference: 0.094 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 83 Average Difference: -0.590 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.573 -0.322 RESID 3 (L): CA 55.335 55.335 54.483 0.852 RESID 3 (L): CB 42.301 42.301 41.075 1.226 RESID 4 (M): N 121.761 121.761 124.417 -2.656 RESID 4 (M): HA 4.422 4.422 4.502 -0.080 RESID 4 (M): CA 55.404 55.404 54.150 1.254 RESID 4 (M): CB 33.059 33.059 31.312 1.746 RESID 5 (D): N 122.449 122.449 124.598 -2.149 RESID 5 (D): HA 4.579 4.579 4.785 -0.206 RESID 5 (D): CA 54.696 54.696 54.150 0.546 RESID 5 (D): CB 41.307 41.307 42.311 -1.004 RESID 6 (E): N 121.856 121.856 122.071 -0.215 RESID 6 (E): HA 4.274 4.274 4.642 -0.368 RESID 6 (E): CA 56.907 56.907 55.868 1.039 RESID 6 (E): CB 30.047 30.047 31.079 -1.032 RESID 7 (G): N 110.268 110.268 109.503 0.765 RESID 7 (G): CA 45.538 45.538 45.346 0.192 RESID 8 (A): N 123.141 123.141 121.203 1.938 RESID 8 (A): HA 4.523 4.523 4.366 0.157 RESID 8 (A): CA 51.850 51.850 51.597 0.253 RESID 8 (A): CB 20.732 20.732 20.400 0.332 RESID 9 (V): N 120.521 120.521 122.127 -1.606 RESID 9 (V): HA 4.219 4.219 4.204 0.015 RESID 9 (V): CA 61.901 61.901 61.761 0.140 RESID 9 (V): CB 33.936 33.936 32.333 1.603 RESID 10 (L): N 128.790 128.790 129.594 -0.804 RESID 10 (L): HA 4.659 4.659 4.251 0.408 RESID 10 (L): CA 54.202 54.202 55.975 -1.773 RESID 10 (L): CB 43.815 43.815 41.877 1.938 RESID 11 (T): HA 5.349 5.349 4.607 0.742 RESID 11 (T): CA 60.386 60.386 61.190 -0.804 RESID 11 (T): CB 72.001 72.001 70.636 1.365 RESID 12 (L): HA 4.461 4.461 4.584 -0.123 RESID 12 (L): CA 54.421 54.421 54.565 -0.144 RESID 12 (L): CB 43.433 43.433 42.390 1.043 RESID 13 (A): N 125.942 125.942 122.771 3.171 RESID 13 (A): HA 4.311 4.311 4.207 0.104 RESID 13 (A): CA 51.973 51.973 52.693 -0.720 RESID 13 (A): CB 20.258 20.258 19.372 0.886 RESID 14 (A): N 125.619 125.619 125.116 0.503 RESID 14 (A): HA 4.121 4.121 4.051 0.070 RESID 14 (A): CA 54.677 54.677 53.850 0.827 RESID 14 (A): CB 18.366 18.366 18.630 -0.264 RESID 15 (D): N 114.584 114.584 118.211 -3.627 RESID 15 (D): HA 4.482 4.482 4.666 -0.184 RESID 15 (D): CA 52.858 52.858 53.500 -0.642 RESID 15 (D): CB 40.064 40.064 40.679 -0.615 RESID 16 (L): N 115.700 115.700 117.496 -1.796 RESID 16 (L): HA 3.667 3.667 4.059 -0.392 RESID 16 (L): CA 56.389 56.389 55.609 0.780 RESID 16 (L): CB 40.261 40.261 39.371 0.890 RESID 17 (S): N 112.160 112.160 114.193 -2.033 RESID 17 (S): HA 4.389 4.389 4.504 -0.115 RESID 17 (S): CA 59.732 59.732 58.213 1.519 RESID 17 (S): CB 64.092 64.092 63.331 0.761 RESID 18 (S): N 114.973 114.973 117.531 -2.558 RESID 18 (S): HA 5.024 5.024 4.398 0.626 RESID 18 (S): CA 56.996 56.996 58.408 -1.412 RESID 18 (S): CB 65.549 65.549 63.157 2.392 RESID 19 (A): N 122.800 122.800 131.004 -8.204 RESID 19 (A): HA 4.993 4.993 4.534 0.459 RESID 19 (A): CA 50.637 50.637 51.533 -0.896 RESID 19 (A): CB 23.521 23.521 19.675 3.846 RESID 20 (T): N 115.578 115.578 116.042 -0.464 RESID 20 (T): HA 5.016 5.016 4.524 0.492 RESID 20 (T): CA 61.219 61.219 61.958 -0.739 RESID 20 (T): CB 71.159 71.159 69.635 1.524 RESID 21 (L): N 126.796 126.796 128.915 -2.119 RESID 21 (L): HA 4.721 4.721 4.244 0.477 RESID 21 (L): CA 53.679 53.679 54.921 -1.242 RESID 21 (L): CB 44.900 44.900 41.974 2.926 RESID 22 (D): N 124.700 124.700 125.306 -0.606 RESID 22 (D): HA 4.757 4.757 4.642 0.115 RESID 22 (D): CA 54.017 54.017 54.817 -0.800 RESID 22 (D): CB 41.983 41.983 41.673 0.310 RESID 23 (I): N 124.629 124.629 118.763 5.866 RESID 23 (I): HA 4.031 4.031 4.323 -0.292 RESID 23 (I): CA 59.629 59.629 61.504 -1.875 RESID 23 (I): CB 38.062 38.062 38.636 -0.574 RESID 24 (S): N 125.361 125.361 120.714 4.647 RESID 24 (S): HA 4.398 4.398 4.540 -0.142 RESID 24 (S): CA 58.184 58.184 58.325 -0.141 RESID 24 (S): CB 64.557 64.557 63.990 0.567 RESID 25 (K): N 124.630 124.630 121.398 3.232 RESID 25 (K): HA 4.181 4.181 4.409 -0.228 RESID 25 (K): CA 58.427 58.427 55.601 2.826 RESID 25 (K): CB 32.042 32.042 33.166 -1.124 RESID 26 (Q): N 117.379 117.379 120.465 -3.086 RESID 26 (Q): HA 4.066 4.066 4.232 -0.166 RESID 26 (Q): CA 59.321 59.321 55.514 3.807 RESID 26 (Q): CB 28.773 28.773 26.735 2.038 RESID 27 (W): N 118.412 118.412 122.228 -3.816 RESID 27 (W): HA 4.561 4.561 4.997 -0.436 RESID 27 (W): CA 60.228 60.228 55.304 4.924 RESID 27 (W): CB 30.121 30.121 29.086 1.035 RESID 28 (S): N 117.604 117.604 115.299 2.305 RESID 28 (S): HA 4.009 4.009 4.406 -0.397 RESID 28 (S): CA 62.130 62.130 58.976 3.154 RESID 28 (S): CB 62.273 62.273 62.866 -0.593 RESID 29 (N): N 121.383 121.383 117.840 3.543 RESID 29 (N): HA 4.595 4.595 4.808 -0.213 RESID 29 (N): CA 55.824 55.824 53.380 2.444 RESID 29 (N): CB 38.163 38.163 39.418 -1.255 RESID 30 (V): CA 56.222 56.222 62.327 -6.105 RESID 30 (V): CB 29.494 29.494 32.054 -2.560 RESID 31 (F): N 121.135 121.135 120.795 0.340 RESID 31 (F): HA 3.517 3.517 3.929 -0.412 RESID 31 (F): CA 62.835 62.835 59.131 3.704 RESID 31 (F): CB 40.156 40.156 36.919 3.237 RESID 32 (N): N 117.099 117.099 117.829 -0.730 RESID 32 (N): HA 4.368 4.368 4.037 0.331 RESID 32 (N): CA 57.015 57.015 56.176 0.839 RESID 32 (N): CB 38.839 38.839 38.255 0.584 RESID 33 (I): N 120.541 120.541 118.811 1.730 RESID 33 (I): HA 3.789 3.789 3.772 0.017 RESID 33 (I): CA 64.520 64.520 64.060 0.460 RESID 33 (I): CB 38.339 38.339 37.029 1.310 RESID 34 (L): N 121.099 121.099 119.196 1.903 RESID 34 (L): HA 3.858 3.858 3.833 0.025 RESID 34 (L): CA 57.819 57.819 57.633 0.186 RESID 34 (L): CB 40.665 40.665 41.118 -0.453 RESID 35 (R): N 122.638 122.638 120.132 2.506 RESID 35 (R): HA 3.856 3.856 4.174 -0.318 RESID 35 (R): CA 59.121 59.121 59.130 -0.009 RESID 35 (R): CB 29.849 29.849 29.897 -0.048 RESID 36 (E): N 120.533 120.533 118.606 1.927 RESID 36 (E): HA 4.110 4.110 4.260 -0.150 RESID 36 (E): CA 58.210 58.210 58.257 -0.047 RESID 36 (E): CB 29.729 29.729 29.366 0.363 RESID 37 (N): N 115.321 115.321 115.995 -0.674 RESID 37 (N): HA 4.838 4.838 4.938 -0.100 RESID 37 (N): CA 53.744 53.744 53.515 0.229 RESID 37 (N): CB 40.546 40.546 39.321 1.225 RESID 38 (D): N 111.921 111.921 117.138 -5.217 RESID 38 (D): HA 4.685 4.685 4.444 0.241 RESID 38 (D): CA 56.511 56.511 55.461 1.050 RESID 38 (D): CB 38.202 38.202 38.945 -0.743 RESID 39 (F): N 114.378 114.378 117.742 -3.364 RESID 39 (F): HA 4.584 4.584 4.397 0.187 RESID 39 (F): CA 59.418 59.418 58.679 0.739 RESID 39 (F): CB 38.965 38.965 39.603 -0.638 RESID 40 (E): N 115.531 115.531 119.183 -3.652 RESID 40 (E): HA 3.908 3.908 4.185 -0.277 RESID 40 (E): CA 56.255 56.255 55.583 0.672 RESID 40 (E): CB 28.726 28.726 29.338 -0.612 RESID 41 (P): HA 5.293 5.293 4.635 0.658 RESID 41 (P): CA 61.899 61.899 62.789 -0.890 RESID 41 (P): CB 33.151 33.151 32.317 0.834 RESID 42 (K): N 118.255 118.255 121.080 -2.825 RESID 42 (K): HA 4.700 4.700 4.485 0.215 RESID 42 (K): CA 55.476 55.476 55.960 -0.484 RESID 42 (K): CB 36.723 36.723 33.648 3.075 RESID 43 (F): N 122.245 122.245 123.930 -1.685 RESID 43 (F): HA 5.445 5.445 4.496 0.949 RESID 43 (F): CA 57.496 57.496 57.238 0.258 RESID 43 (F): CB 41.129 41.129 39.359 1.770 RESID 44 (L): N 124.272 124.272 124.393 -0.121 RESID 44 (L): HA 4.813 4.813 4.162 0.651 RESID 44 (L): CA 53.210 53.210 54.842 -1.632 RESID 44 (L): CB 44.365 44.365 41.111 3.254 RESID 45 (C): N 120.218 120.218 127.374 -7.156 RESID 45 (C): HA 5.190 5.190 4.344 0.846 RESID 45 (C): CA 56.881 56.881 58.151 -1.270 RESID 45 (C): CB 30.509 30.509 27.412 3.097 RESID 46 (E): N 127.444 127.444 126.915 0.529 RESID 46 (E): HA 4.602 4.602 4.362 0.240 RESID 46 (E): CA 55.198 55.198 55.321 -0.123 RESID 46 (E): CB 32.378 32.378 29.481 2.897 RESID 47 (V): N 126.664 126.664 123.293 3.371 RESID 47 (V): HA 4.732 4.732 3.880 0.852 RESID 47 (V): CA 61.110 61.110 63.372 -2.262 RESID 47 (V): CB 33.464 33.464 31.638 1.826 RESID 48 (K): N 124.434 124.434 127.420 -2.986 RESID 48 (K): HA 4.867 4.867 4.900 -0.033 RESID 48 (K): CA 54.152 54.152 54.172 -0.020 RESID 48 (K): CB 36.771 36.771 34.147 2.624 RESID 49 (L): N 124.048 124.048 124.484 -0.436 RESID 49 (L): HA 4.911 4.911 4.381 0.530 RESID 49 (L): CA 53.967 53.967 54.824 -0.857 RESID 49 (L): CB 45.981 45.981 40.869 5.112 RESID 50 (A): N 130.149 130.149 129.591 0.558 RESID 50 (A): HA 5.840 5.840 4.243 1.597 RESID 50 (A): CA 49.275 49.275 51.040 -1.765 RESID 50 (A): CB 23.034 23.034 17.597 5.437 RESID 51 (F): N 115.001 115.001 119.140 -4.139 RESID 51 (F): HA 4.811 4.811 4.824 -0.013 RESID 51 (F): CA 56.735 56.735 55.620 1.115 RESID 51 (F): CB 39.262 39.262 40.171 -0.909 RESID 52 (K): N 122.139 122.139 122.001 0.138 RESID 52 (K): HA 4.904 4.904 4.428 0.476 RESID 52 (K): CA 55.370 55.370 55.759 -0.389 RESID 52 (K): CB 34.075 34.075 32.783 1.292 RESID 53 (C): N 125.893 125.893 128.449 -2.556 RESID 53 (C): HA 4.801 4.801 4.866 -0.065 RESID 53 (C): CA 58.656 58.656 57.704 0.952 RESID 53 (C): CB 28.954 28.954 28.113 0.841 RESID 54 (D): N 131.027 131.027 127.363 3.664 RESID 54 (D): HA 4.356 4.356 4.380 -0.024 RESID 54 (D): CA 55.789 55.789 55.668 0.121 RESID 54 (D): CB 39.842 39.842 40.209 -0.367 RESID 55 (G): N 104.172 104.172 104.728 -0.556 RESID 55 (G): CA 45.685 45.685 44.955 0.730 RESID 56 (E): N 120.557 120.557 121.120 -0.563 RESID 56 (E): HA 4.639 4.639 4.702 -0.063 RESID 56 (E): CA 54.069 54.069 54.359 -0.290 RESID 56 (E): CB 33.498 33.498 31.267 2.231 RESID 57 (I): N 123.029 123.029 123.683 -0.654 RESID 57 (I): HA 4.356 4.356 4.372 -0.016 RESID 57 (I): CA 59.809 59.809 59.988 -0.179 RESID 57 (I): CB 36.876 36.876 37.098 -0.222 RESID 58 (K): N 130.275 130.275 129.875 0.400 RESID 58 (K): HA 4.190 4.190 4.066 0.124 RESID 58 (K): CA 52.259 52.259 52.847 -0.588 RESID 58 (K): CB 33.114 33.114 30.841 2.273 RESID 59 (T): N 112.811 112.811 115.865 -3.054 RESID 59 (T): HA 5.100 5.100 4.174 0.926 RESID 59 (T): CA 60.409 60.409 61.779 -1.371 RESID 59 (T): CB 70.886 70.886 67.987 2.899 RESID 60 (F): N 121.789 121.789 127.393 -5.604 RESID 60 (F): HA 4.768 4.768 4.689 0.079 RESID 60 (F): CA 57.623 57.623 57.373 0.250 RESID 60 (F): CB 44.138 44.138 41.743 2.395 RESID 61 (S): N 116.498 116.498 118.327 -1.829 RESID 61 (S): HA 4.876 4.876 4.718 0.158 RESID 61 (S): CA 58.232 58.232 58.056 0.176 RESID 61 (S): CB 64.611 64.611 63.648 0.963 RESID 62 (D): N 117.813 117.813 119.156 -1.343 RESID 62 (D): HA 5.076 5.076 4.731 0.345 RESID 62 (D): CA 53.246 53.246 53.011 0.234 RESID 62 (D): CB 44.175 44.175 43.166 1.009 RESID 63 (L): N 122.385 122.385 121.495 0.890 RESID 63 (L): HA 3.823 3.823 4.307 -0.484 RESID 63 (L): CA 56.818 56.818 56.787 0.031 RESID 63 (L): CB 41.975 41.975 42.502 -0.527 RESID 64 (Q): N 121.981 121.981 120.229 1.752 RESID 64 (Q): HA 4.010 4.010 3.971 0.039 RESID 64 (Q): CA 59.379 59.379 59.480 -0.100 RESID 64 (Q): CB 27.595 27.595 28.353 -0.758 RESID 65 (S): N 118.758 118.758 115.145 3.613 RESID 65 (S): HA 4.220 4.220 4.305 -0.085 RESID 65 (S): CA 62.205 62.205 61.084 1.121 RESID 65 (S): CB 62.355 62.355 63.123 -0.768 RESID 66 (L): N 125.879 125.879 123.080 2.799 RESID 66 (L): HA 3.181 3.181 2.748 0.433 RESID 66 (L): CA 58.139 58.139 56.919 1.220 RESID 66 (L): CB 41.269 41.269 41.284 -0.015 RESID 67 (R): N 121.270 121.270 119.360 1.910 RESID 67 (R): HA 3.611 3.611 3.883 -0.272 RESID 67 (R): CA 59.995 59.995 60.154 -0.159 RESID 67 (R): CB 29.825 29.825 29.941 -0.116 RESID 68 (K): N 120.624 120.624 117.884 2.740 RESID 68 (K): HA 3.951 3.951 4.035 -0.084 RESID 68 (K): CA 59.482 59.482 59.455 0.027 RESID 68 (K): CB 32.293 32.293 32.004 0.289 RESID 69 (F): N 122.104 122.104 119.783 2.321 RESID 69 (F): HA 4.256 4.256 4.517 -0.261 RESID 69 (F): CA 61.215 61.215 60.338 0.877 RESID 69 (F): CB 40.171 40.171 39.003 1.168 RESID 70 (A): N 121.297 121.297 120.675 0.622 RESID 70 (A): HA 3.732 3.732 3.895 -0.163 RESID 70 (A): CA 54.455 54.455 54.812 -0.356 RESID 70 (A): CB 18.697 18.697 17.925 0.772 RESID 71 (S): N 109.734 109.734 113.554 -3.820 RESID 71 (S): HA 3.948 3.948 4.225 -0.277 RESID 71 (S): CA 60.995 60.995 60.633 0.362 RESID 71 (S): CB 63.451 63.451 63.006 0.445 RESID 72 (Q): N 118.485 118.485 116.908 1.577 RESID 72 (Q): HA 4.307 4.307 4.382 -0.075 RESID 72 (Q): CA 55.144 55.144 55.639 -0.495 RESID 72 (Q): CB 29.619 29.619 29.300 0.319 RESID 73 (K): N 121.680 121.680 122.501 -0.821 RESID 73 (K): HA 4.597 4.597 4.472 0.125 RESID 73 (K): CA 53.219 53.219 54.112 -0.893 RESID 73 (K): CB 33.143 33.143 32.788 0.354 RESID 74 (S): CA 62.000 62.000 61.797 0.203 RESID 74 (S): CB 62.392 62.392 62.972 -0.580 RESID 75 (S): N 115.269 115.269 117.660 -2.391 RESID 75 (S): HA 4.299 4.299 4.198 0.101 RESID 75 (S): CA 59.939 59.939 60.695 -0.756 RESID 75 (S): CB 62.592 62.592 62.782 -0.190 RESID 76 (M): N 119.989 119.989 121.361 -1.372 RESID 76 (M): HA 4.338 4.338 4.278 0.060 RESID 76 (M): CA 57.159 57.159 57.974 -0.815 RESID 76 (M): CB 34.819 34.819 32.227 2.592 RESID 77 (K): N 121.432 121.432 120.322 1.110 RESID 77 (K): HA 3.613 3.613 3.946 -0.333 RESID 77 (K): CA 60.133 60.133 59.615 0.518 RESID 77 (K): CB 32.259 32.259 32.327 -0.068 RESID 78 (E): N 117.200 117.200 115.091 2.109 RESID 78 (E): HA 4.129 4.129 4.344 -0.215 RESID 78 (E): CA 57.530 57.530 56.077 1.453 RESID 78 (E): CB 29.525 29.525 30.290 -0.765 RESID 79 (L): N 119.315 119.315 118.355 0.960 RESID 79 (L): HA 4.024 4.024 4.336 -0.312 RESID 79 (L): CA 57.082 57.082 56.349 0.733 RESID 79 (L): CB 42.871 42.871 43.063 -0.192 RESID 80 (L): N 114.760 114.760 117.539 -2.779 RESID 80 (L): HA 4.296 4.296 4.274 0.022 RESID 80 (L): CA 53.874 53.874 55.697 -1.823 RESID 80 (L): CB 41.708 41.708 41.090 0.618 RESID 81 (K): N 120.468 120.468 118.739 1.729 RESID 81 (K): HA 3.912 3.912 3.895 0.017 RESID 81 (K): CA 59.201 59.201 59.067 0.134 RESID 81 (K): CB 32.409 32.409 31.632 0.777 RESID 82 (D): N 118.031 118.031 118.062 -0.031 RESID 82 (D): HA 4.693 4.693 4.502 0.191 RESID 82 (D): CA 55.118 55.118 55.970 -0.852 RESID 82 (D): CB 41.445 41.445 41.285 0.161 RESID 83 (V): N 115.842 115.842 118.912 -3.070 RESID 83 (V): HA 4.192 4.192 3.869 0.323 RESID 83 (V): CA 61.812 61.812 64.105 -2.293 RESID 83 (V): CB 32.753 32.753 32.351 0.402 RESID 84 (L): N 123.084 123.084 121.248 1.836 RESID 84 (L): HA 4.542 4.542 4.612 -0.070 RESID 84 (L): CA 52.038 52.038 52.564 -0.526 RESID 84 (L): CB 42.140 42.140 42.028 0.112 RESID 85 (P): HA 4.336 4.336 4.482 -0.146 RESID 85 (P): CA 62.853 62.853 63.040 -0.187 RESID 85 (P): CB 32.178 32.178 31.487 0.691 RESID 86 (Q): N 121.533 121.533 123.897 -2.364 RESID 86 (Q): HA 4.144 4.144 4.644 -0.500 RESID 86 (Q): CA 55.689 55.689 54.950 0.739 RESID 86 (Q): CB 29.618 29.618 31.095 -1.477 RESID 87 (K): N 123.688 123.688 121.027 2.661 RESID 87 (K): HA 4.246 4.246 4.481 -0.235 RESID 87 (K): CA 56.241 56.241 56.366 -0.125 RESID 87 (K): CB 33.528 33.528 32.995 0.533 N HA C CA CB H RESID 4 (M): -2.656 -0.080 ----- 1.254 1.746 ----- RESID 5 (D): -2.149 -0.206 ----- 0.546 -1.004 ----- RESID 6 (E): -0.215 -0.368 ----- 1.039 -1.032 ----- RESID 7 (G): 0.765 ----- ----- 0.192 ----- ----- RESID 8 (A): 1.938 0.157 ----- 0.253 0.332 ----- RESID 9 (V): -1.606 0.015 ----- 0.140 1.603 ----- RESID 10 (L): -0.804 0.408 ----- -1.773 1.938 ----- RESID 11 (T): ----- 0.742 ----- -0.804 1.365 ----- RESID 12 (L): ----- -0.123 ----- -0.144 1.043 ----- RESID 13 (A): 3.171 0.104 ----- -0.720 0.886 ----- RESID 14 (A): 0.503 0.070 ----- 0.827 -0.264 ----- RESID 15 (D): -3.627 -0.184 ----- -0.642 -0.615 ----- RESID 16 (L): -1.796 -0.392 ----- 0.780 0.890 ----- RESID 17 (S): -2.033 -0.115 ----- 1.519 0.761 ----- RESID 18 (S): -2.558 0.626 ----- -1.412 2.392 ----- RESID 19 (A): -8.204 0.459 ----- -0.896 3.846 ----- RESID 20 (T): -0.464 0.492 ----- -0.739 1.524 ----- RESID 21 (L): -2.119 0.477 ----- -1.242 2.926 ----- RESID 22 (D): -0.606 0.115 ----- -0.800 0.310 ----- RESID 23 (I): 5.866 -0.292 ----- -1.875 -0.574 ----- RESID 24 (S): 4.647 -0.142 ----- -0.141 0.567 ----- RESID 25 (K): 3.232 -0.228 ----- 2.826 -1.124 ----- RESID 26 (Q): -3.086 -0.166 ----- 3.807 2.038 ----- RESID 27 (W): -3.816 -0.436 ----- 4.924 1.035 ----- RESID 28 (S): 2.305 -0.397 ----- 3.154 -0.593 ----- RESID 29 (N): 3.543 -0.213 ----- 2.444 -1.255 ----- RESID 30 (V): ----- ----- ----- -6.105 -2.560 ----- RESID 31 (F): 0.340 -0.412 ----- 3.704 3.237 ----- RESID 32 (N): -0.730 0.331 ----- 0.839 0.584 ----- RESID 33 (I): 1.730 0.017 ----- 0.460 1.310 ----- RESID 34 (L): 1.903 0.025 ----- 0.186 -0.453 ----- RESID 35 (R): 2.506 -0.318 ----- -0.009 -0.048 ----- RESID 36 (E): 1.927 -0.150 ----- -0.047 0.363 ----- RESID 37 (N): -0.674 -0.100 ----- 0.229 1.225 ----- RESID 38 (D): -5.217 0.241 ----- 1.050 -0.743 ----- RESID 39 (F): -3.364 0.187 ----- 0.739 -0.638 ----- RESID 40 (E): -3.652 -0.277 ----- 0.672 -0.612 ----- RESID 41 (P): ----- 0.658 ----- -0.890 0.834 ----- RESID 42 (K): -2.825 0.215 ----- -0.484 3.075 ----- RESID 43 (F): -1.685 0.949 ----- 0.258 1.770 ----- RESID 44 (L): -0.121 0.651 ----- -1.632 3.254 ----- RESID 45 (C): -7.156 0.846 ----- -1.270 3.097 ----- RESID 46 (E): 0.529 0.240 ----- -0.123 2.897 ----- RESID 47 (V): 3.371 0.852 ----- -2.262 1.826 ----- RESID 48 (K): -2.986 -0.033 ----- -0.020 2.624 ----- RESID 49 (L): -0.436 0.530 ----- -0.857 5.112 ----- RESID 50 (A): 0.558 1.597 ----- -1.765 5.437 ----- RESID 51 (F): -4.139 -0.013 ----- 1.115 -0.909 ----- RESID 52 (K): 0.138 0.476 ----- -0.389 1.292 ----- RESID 53 (C): -2.556 -0.065 ----- 0.952 0.841 ----- RESID 54 (D): 3.664 -0.024 ----- 0.121 -0.367 ----- RESID 55 (G): -0.556 ----- ----- 0.730 ----- ----- RESID 56 (E): -0.563 -0.063 ----- -0.290 2.231 ----- RESID 57 (I): -0.654 -0.016 ----- -0.179 -0.222 ----- RESID 58 (K): 0.400 0.124 ----- -0.588 2.273 ----- RESID 59 (T): -3.054 0.926 ----- -1.371 2.899 ----- RESID 60 (F): -5.604 0.079 ----- 0.250 2.395 ----- RESID 61 (S): -1.829 0.158 ----- 0.176 0.963 ----- RESID 62 (D): -1.343 0.345 ----- 0.234 1.009 ----- RESID 63 (L): 0.890 -0.484 ----- 0.031 -0.527 ----- RESID 64 (Q): 1.752 0.039 ----- -0.100 -0.758 ----- RESID 65 (S): 3.613 -0.085 ----- 1.121 -0.768 ----- RESID 66 (L): 2.799 0.433 ----- 1.220 -0.015 ----- RESID 67 (R): 1.910 -0.272 ----- -0.159 -0.116 ----- RESID 68 (K): 2.740 -0.084 ----- 0.027 0.289 ----- RESID 69 (F): 2.321 -0.261 ----- 0.877 1.168 ----- RESID 70 (A): 0.622 -0.163 ----- -0.356 0.772 ----- RESID 71 (S): -3.820 -0.277 ----- 0.362 0.445 ----- RESID 72 (Q): 1.577 -0.075 ----- -0.495 0.319 ----- RESID 73 (K): -0.821 0.125 ----- -0.893 0.354 ----- RESID 74 (S): ----- ----- ----- 0.203 -0.580 ----- RESID 75 (S): -2.391 0.101 ----- -0.756 -0.190 ----- RESID 76 (M): -1.372 0.060 ----- -0.815 2.592 ----- RESID 77 (K): 1.110 -0.333 ----- 0.518 -0.068 ----- RESID 78 (E): 2.109 -0.215 ----- 1.453 -0.765 ----- RESID 79 (L): 0.960 -0.312 ----- 0.733 -0.192 ----- RESID 80 (L): -2.779 0.022 ----- -1.823 0.618 ----- RESID 81 (K): 1.729 0.017 ----- 0.134 0.777 ----- RESID 82 (D): -0.031 0.191 ----- -0.852 0.161 ----- RESID 83 (V): -3.070 0.323 ----- -2.293 0.402 ----- RESID 84 (L): 1.836 -0.070 ----- -0.526 0.112 ----- RESID 85 (P): ----- -0.146 ----- -0.187 0.691 ----- RESID 86 (Q): -2.364 -0.500 ----- 0.739 -1.477 ----- RESID 87 (K): 2.661 -0.235 ----- -0.125 0.533 ----- DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 78 Average Difference: 0.383 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 83 Average Difference: -0.057 +/- 0.395 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: 1.442 ppm Count: 85 Average Difference: -0.057 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 83 Average Difference: -0.816 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.779 -0.528 RESID 3 (L): CA 55.335 55.335 53.910 1.425 RESID 3 (L): CB 42.301 42.301 44.724 -2.423 RESID 4 (M): N 121.761 121.761 121.998 -0.237 RESID 4 (M): HA 4.422 4.422 4.623 -0.201 RESID 4 (M): CA 55.404 55.404 56.124 -0.721 RESID 4 (M): CB 33.059 33.059 31.706 1.353 RESID 5 (D): N 122.449 122.449 122.754 -0.305 RESID 5 (D): HA 4.579 4.579 4.675 -0.096 RESID 5 (D): CA 54.696 54.696 53.988 0.708 RESID 5 (D): CB 41.307 41.307 43.528 -2.221 RESID 6 (E): N 121.856 121.856 120.791 1.065 RESID 6 (E): HA 4.274 4.274 4.546 -0.272 RESID 6 (E): CA 56.907 56.907 56.119 0.788 RESID 6 (E): CB 30.047 30.047 29.632 0.415 RESID 7 (G): N 110.268 110.268 111.137 -0.869 RESID 7 (G): CA 45.538 45.538 44.465 1.073 RESID 8 (A): N 123.141 123.141 127.122 -3.981 RESID 8 (A): HA 4.523 4.523 4.672 -0.149 RESID 8 (A): CA 51.850 51.850 51.389 0.461 RESID 8 (A): CB 20.732 20.732 20.370 0.362 RESID 9 (V): N 120.521 120.521 122.989 -2.468 RESID 9 (V): HA 4.219 4.219 4.360 -0.141 RESID 9 (V): CA 61.901 61.901 61.794 0.107 RESID 9 (V): CB 33.936 33.936 32.625 1.311 RESID 10 (L): N 128.790 128.790 128.094 0.696 RESID 10 (L): HA 4.659 4.659 4.640 0.019 RESID 10 (L): CA 54.202 54.202 54.590 -0.388 RESID 10 (L): CB 43.815 43.815 42.543 1.272 RESID 11 (T): HA 5.349 5.349 4.367 0.982 RESID 11 (T): CA 60.386 60.386 61.370 -0.984 RESID 11 (T): CB 72.001 72.001 69.883 2.118 RESID 12 (L): HA 4.461 4.461 4.346 0.115 RESID 12 (L): CA 54.421 54.421 55.779 -1.359 RESID 12 (L): CB 43.433 43.433 42.341 1.092 RESID 13 (A): N 125.942 125.942 121.784 4.158 RESID 13 (A): HA 4.311 4.311 4.171 0.140 RESID 13 (A): CA 51.973 51.973 52.621 -0.648 RESID 13 (A): CB 20.258 20.258 17.964 2.294 RESID 14 (A): N 125.619 125.619 121.628 3.991 RESID 14 (A): HA 4.121 4.121 4.106 0.015 RESID 14 (A): CA 54.677 54.677 52.287 2.390 RESID 14 (A): CB 18.366 18.366 17.919 0.447 RESID 15 (D): N 114.584 114.584 121.862 -7.278 RESID 15 (D): HA 4.482 4.482 4.283 0.199 RESID 15 (D): CA 52.858 52.858 57.078 -4.220 RESID 15 (D): CB 40.064 40.064 39.535 0.529 RESID 16 (L): N 115.700 115.700 119.278 -3.578 RESID 16 (L): HA 3.667 3.667 4.397 -0.730 RESID 16 (L): CA 56.389 56.389 55.453 0.936 RESID 16 (L): CB 40.261 40.261 43.178 -2.917 RESID 17 (S): N 112.160 112.160 113.809 -1.649 RESID 17 (S): HA 4.389 4.389 4.283 0.106 RESID 17 (S): CA 59.732 59.732 57.870 1.862 RESID 17 (S): CB 64.092 64.092 63.131 0.961 RESID 18 (S): N 114.973 114.973 121.066 -6.093 RESID 18 (S): HA 5.024 5.024 4.518 0.506 RESID 18 (S): CA 56.996 56.996 58.435 -1.439 RESID 18 (S): CB 65.549 65.549 62.391 3.158 RESID 19 (A): N 122.800 122.800 126.695 -3.895 RESID 19 (A): HA 4.993 4.993 4.633 0.360 RESID 19 (A): CA 50.637 50.637 51.553 -0.916 RESID 19 (A): CB 23.521 23.521 20.488 3.033 RESID 20 (T): N 115.578 115.578 113.733 1.845 RESID 20 (T): HA 5.016 5.016 4.623 0.393 RESID 20 (T): CA 61.219 61.219 61.773 -0.554 RESID 20 (T): CB 71.159 71.159 69.163 1.996 RESID 21 (L): N 126.796 126.796 120.419 6.377 RESID 21 (L): HA 4.721 4.721 4.803 -0.082 RESID 21 (L): CA 53.679 53.679 54.416 -0.737 RESID 21 (L): CB 44.900 44.900 43.580 1.320 RESID 22 (D): N 124.700 124.700 119.253 5.447 RESID 22 (D): HA 4.757 4.757 4.819 -0.062 RESID 22 (D): CA 54.017 54.017 53.340 0.677 RESID 22 (D): CB 41.983 41.983 43.616 -1.633 RESID 23 (I): N 124.629 124.629 122.237 2.392 RESID 23 (I): HA 4.031 4.031 4.213 -0.182 RESID 23 (I): CA 59.629 59.629 61.044 -1.415 RESID 23 (I): CB 38.062 38.062 38.601 -0.539 RESID 24 (S): N 125.361 125.361 123.444 1.917 RESID 24 (S): HA 4.398 4.398 4.522 -0.124 RESID 24 (S): CA 58.184 58.184 57.950 0.234 RESID 24 (S): CB 64.557 64.557 63.975 0.582 RESID 25 (K): N 124.630 124.630 121.892 2.738 RESID 25 (K): HA 4.181 4.181 4.214 -0.033 RESID 25 (K): CA 58.427 58.427 54.534 3.893 RESID 25 (K): CB 32.042 32.042 32.854 -0.812 RESID 26 (Q): N 117.379 117.379 123.416 -6.037 RESID 26 (Q): HA 4.066 4.066 4.097 -0.031 RESID 26 (Q): CA 59.321 59.321 55.345 3.976 RESID 26 (Q): CB 28.773 28.773 28.596 0.177 RESID 27 (W): N 118.412 118.412 126.013 -7.601 RESID 27 (W): HA 4.561 4.561 4.662 -0.101 RESID 27 (W): CA 60.228 60.228 56.411 3.817 RESID 27 (W): CB 30.121 30.121 29.748 0.373 RESID 28 (S): N 117.604 117.604 114.974 2.630 RESID 28 (S): HA 4.009 4.009 4.294 -0.285 RESID 28 (S): CA 62.130 62.130 60.744 1.386 RESID 28 (S): CB 62.273 62.273 63.362 -1.089 RESID 29 (N): N 121.383 121.383 119.591 1.792 RESID 29 (N): HA 4.595 4.595 4.692 -0.097 RESID 29 (N): CA 55.824 55.824 52.358 3.466 RESID 29 (N): CB 38.163 38.163 38.100 0.063 RESID 30 (V): CA 56.222 56.222 63.240 -7.018 RESID 30 (V): CB 29.494 29.494 32.747 -3.253 RESID 31 (F): N 121.135 121.135 113.150 7.985 RESID 31 (F): HA 3.517 3.517 4.841 -1.324 RESID 31 (F): CA 62.835 62.835 56.169 6.666 RESID 31 (F): CB 40.156 40.156 38.618 1.538 RESID 32 (N): N 117.099 117.099 122.181 -5.082 RESID 32 (N): HA 4.368 4.368 4.439 -0.071 RESID 32 (N): CA 57.015 57.015 57.137 -0.122 RESID 32 (N): CB 38.839 38.839 38.755 0.083 RESID 33 (I): N 120.541 120.541 119.500 1.041 RESID 33 (I): HA 3.789 3.789 3.736 0.053 RESID 33 (I): CA 64.520 64.520 64.262 0.258 RESID 33 (I): CB 38.339 38.339 36.926 1.413 RESID 34 (L): N 121.099 121.099 119.066 2.033 RESID 34 (L): HA 3.858 3.858 3.738 0.120 RESID 34 (L): CA 57.819 57.819 57.802 0.017 RESID 34 (L): CB 40.665 40.665 41.150 -0.485 RESID 35 (R): N 122.638 122.638 120.058 2.580 RESID 35 (R): HA 3.856 3.856 4.076 -0.220 RESID 35 (R): CA 59.121 59.121 59.597 -0.476 RESID 35 (R): CB 29.849 29.849 30.238 -0.390 RESID 36 (E): N 120.533 120.533 118.123 2.410 RESID 36 (E): HA 4.110 4.110 4.208 -0.098 RESID 36 (E): CA 58.210 58.210 58.434 -0.223 RESID 36 (E): CB 29.729 29.729 29.330 0.399 RESID 37 (N): N 115.321 115.321 115.611 -0.290 RESID 37 (N): HA 4.838 4.838 4.951 -0.113 RESID 37 (N): CA 53.744 53.744 53.451 0.293 RESID 37 (N): CB 40.546 40.546 39.332 1.214 RESID 38 (D): N 111.921 111.921 118.555 -6.634 RESID 38 (D): HA 4.685 4.685 4.441 0.244 RESID 38 (D): CA 56.511 56.511 55.245 1.266 RESID 38 (D): CB 38.202 38.202 39.555 -1.353 RESID 39 (F): N 114.378 114.378 119.456 -5.078 RESID 39 (F): HA 4.584 4.584 4.629 -0.045 RESID 39 (F): CA 59.418 59.418 57.154 2.264 RESID 39 (F): CB 38.965 38.965 40.175 -1.210 RESID 40 (E): N 115.531 115.531 119.986 -4.455 RESID 40 (E): HA 3.908 3.908 4.202 -0.294 RESID 40 (E): CA 56.255 56.255 55.757 0.498 RESID 40 (E): CB 28.726 28.726 29.619 -0.893 RESID 41 (P): HA 5.293 5.293 4.576 0.717 RESID 41 (P): CA 61.899 61.899 62.913 -1.014 RESID 41 (P): CB 33.151 33.151 32.232 0.919 RESID 42 (K): N 118.255 118.255 120.295 -2.040 RESID 42 (K): HA 4.700 4.700 4.611 0.089 RESID 42 (K): CA 55.476 55.476 55.327 0.149 RESID 42 (K): CB 36.723 36.723 33.856 2.867 RESID 43 (F): N 122.245 122.245 121.263 0.982 RESID 43 (F): HA 5.445 5.445 4.619 0.826 RESID 43 (F): CA 57.496 57.496 58.094 -0.598 RESID 43 (F): CB 41.129 41.129 39.375 1.754 RESID 44 (L): N 124.272 124.272 124.945 -0.673 RESID 44 (L): HA 4.813 4.813 4.361 0.452 RESID 44 (L): CA 53.210 53.210 54.782 -1.572 RESID 44 (L): CB 44.365 44.365 42.826 1.539 RESID 45 (C): N 120.218 120.218 121.041 -0.823 RESID 45 (C): HA 5.190 5.190 4.380 0.810 RESID 45 (C): CA 56.881 56.881 57.846 -0.965 RESID 45 (C): CB 30.509 30.509 28.266 2.243 RESID 46 (E): N 127.444 127.444 126.256 1.188 RESID 46 (E): HA 4.602 4.602 4.261 0.341 RESID 46 (E): CA 55.198 55.198 56.337 -1.139 RESID 46 (E): CB 32.378 32.378 28.648 3.730 RESID 47 (V): N 126.664 126.664 125.141 1.523 RESID 47 (V): HA 4.732 4.732 3.922 0.810 RESID 47 (V): CA 61.110 61.110 62.519 -1.409 RESID 47 (V): CB 33.464 33.464 32.650 0.814 RESID 48 (K): N 124.434 124.434 122.506 1.928 RESID 48 (K): HA 4.867 4.867 4.332 0.535 RESID 48 (K): CA 54.152 54.152 55.268 -1.116 RESID 48 (K): CB 36.771 36.771 32.752 4.019 RESID 49 (L): N 124.048 124.048 126.460 -2.412 RESID 49 (L): HA 4.911 4.911 4.432 0.479 RESID 49 (L): CA 53.967 53.967 54.212 -0.245 RESID 49 (L): CB 45.981 45.981 41.918 4.063 RESID 50 (A): N 130.149 130.149 130.098 0.051 RESID 50 (A): HA 5.840 5.840 4.594 1.246 RESID 50 (A): CA 49.275 49.275 50.471 -1.196 RESID 50 (A): CB 23.034 23.034 18.536 4.498 RESID 51 (F): N 115.001 115.001 122.086 -7.085 RESID 51 (F): HA 4.811 4.811 5.031 -0.220 RESID 51 (F): CA 56.735 56.735 55.251 1.484 RESID 51 (F): CB 39.262 39.262 41.086 -1.823 RESID 52 (K): N 122.139 122.139 122.081 0.058 RESID 52 (K): HA 4.904 4.904 4.586 0.318 RESID 52 (K): CA 55.370 55.370 55.843 -0.473 RESID 52 (K): CB 34.075 34.075 32.940 1.135 RESID 53 (C): N 125.893 125.893 127.649 -1.756 RESID 53 (C): HA 4.801 4.801 4.849 -0.048 RESID 53 (C): CA 58.656 58.656 58.120 0.536 RESID 53 (C): CB 28.954 28.954 28.840 0.114 RESID 54 (D): N 131.027 131.027 128.090 2.937 RESID 54 (D): HA 4.356 4.356 4.388 -0.032 RESID 54 (D): CA 55.789 55.789 55.490 0.299 RESID 54 (D): CB 39.842 39.842 40.335 -0.493 RESID 55 (G): N 104.172 104.172 104.544 -0.372 RESID 55 (G): CA 45.685 45.685 45.059 0.626 RESID 56 (E): N 120.557 120.557 120.640 -0.083 RESID 56 (E): HA 4.639 4.639 4.662 -0.023 RESID 56 (E): CA 54.069 54.069 54.219 -0.150 RESID 56 (E): CB 33.498 33.498 31.251 2.247 RESID 57 (I): N 123.029 123.029 123.678 -0.649 RESID 57 (I): HA 4.356 4.356 4.370 -0.014 RESID 57 (I): CA 59.809 59.809 59.928 -0.119 RESID 57 (I): CB 36.876 36.876 37.147 -0.271 RESID 58 (K): N 130.275 130.275 129.983 0.292 RESID 58 (K): HA 4.190 4.190 4.011 0.179 RESID 58 (K): CA 52.259 52.259 52.816 -0.557 RESID 58 (K): CB 33.114 33.114 30.419 2.695 RESID 59 (T): N 112.811 112.811 119.656 -6.845 RESID 59 (T): HA 5.100 5.100 4.347 0.753 RESID 59 (T): CA 60.409 60.409 62.289 -1.880 RESID 59 (T): CB 70.886 70.886 67.766 3.120 RESID 60 (F): N 121.789 121.789 126.391 -4.602 RESID 60 (F): HA 4.768 4.768 4.747 0.021 RESID 60 (F): CA 57.623 57.623 57.010 0.613 RESID 60 (F): CB 44.138 44.138 41.267 2.872 RESID 61 (S): N 116.498 116.498 117.360 -0.862 RESID 61 (S): HA 4.876 4.876 4.377 0.499 RESID 61 (S): CA 58.232 58.232 59.795 -1.563 RESID 61 (S): CB 64.611 64.611 64.025 0.586 RESID 62 (D): N 117.813 117.813 116.866 0.947 RESID 62 (D): HA 5.076 5.076 4.719 0.357 RESID 62 (D): CA 53.246 53.246 52.845 0.401 RESID 62 (D): CB 44.175 44.175 42.439 1.736 RESID 63 (L): N 122.385 122.385 119.316 3.069 RESID 63 (L): HA 3.823 3.823 4.343 -0.520 RESID 63 (L): CA 56.818 56.818 56.493 0.325 RESID 63 (L): CB 41.975 41.975 41.673 0.302 RESID 64 (Q): N 121.981 121.981 121.212 0.769 RESID 64 (Q): HA 4.010 4.010 4.064 -0.054 RESID 64 (Q): CA 59.379 59.379 59.121 0.258 RESID 64 (Q): CB 27.595 27.595 28.496 -0.901 RESID 65 (S): N 118.758 118.758 116.386 2.372 RESID 65 (S): HA 4.220 4.220 4.212 0.008 RESID 65 (S): CA 62.205 62.205 62.161 0.044 RESID 65 (S): CB 62.355 62.355 62.970 -0.615 RESID 66 (L): N 125.879 125.879 122.917 2.962 RESID 66 (L): HA 3.181 3.181 2.811 0.370 RESID 66 (L): CA 58.139 58.139 57.050 1.089 RESID 66 (L): CB 41.269 41.269 41.511 -0.242 RESID 67 (R): N 121.270 121.270 119.278 1.992 RESID 67 (R): HA 3.611 3.611 3.772 -0.161 RESID 67 (R): CA 59.995 59.995 60.015 -0.020 RESID 67 (R): CB 29.825 29.825 29.889 -0.064 RESID 68 (K): N 120.624 120.624 118.368 2.256 RESID 68 (K): HA 3.951 3.951 3.984 -0.033 RESID 68 (K): CA 59.482 59.482 59.391 0.091 RESID 68 (K): CB 32.293 32.293 32.198 0.095 RESID 69 (F): N 122.104 122.104 119.701 2.403 RESID 69 (F): HA 4.256 4.256 4.240 0.016 RESID 69 (F): CA 61.215 61.215 60.631 0.584 RESID 69 (F): CB 40.171 40.171 39.191 0.980 RESID 70 (A): N 121.297 121.297 120.639 0.658 RESID 70 (A): HA 3.732 3.732 3.990 -0.258 RESID 70 (A): CA 54.455 54.455 54.749 -0.294 RESID 70 (A): CB 18.697 18.697 18.287 0.410 RESID 71 (S): N 109.734 109.734 112.337 -2.603 RESID 71 (S): HA 3.948 3.948 4.149 -0.201 RESID 71 (S): CA 60.995 60.995 61.594 -0.599 RESID 71 (S): CB 63.451 63.451 63.557 -0.106 RESID 72 (Q): N 118.485 118.485 116.556 1.929 RESID 72 (Q): HA 4.307 4.307 4.338 -0.031 RESID 72 (Q): CA 55.144 55.144 55.133 0.012 RESID 72 (Q): CB 29.619 29.619 28.884 0.735 RESID 73 (K): N 121.680 121.680 122.545 -0.865 RESID 73 (K): HA 4.597 4.597 4.446 0.151 RESID 73 (K): CA 53.219 53.219 54.126 -0.907 RESID 73 (K): CB 33.143 33.143 32.948 0.195 RESID 74 (S): CA 62.000 62.000 61.198 0.802 RESID 74 (S): CB 62.392 62.392 63.005 -0.613 RESID 75 (S): N 115.269 115.269 116.003 -0.734 RESID 75 (S): HA 4.299 4.299 4.234 0.065 RESID 75 (S): CA 59.939 59.939 60.142 -0.203 RESID 75 (S): CB 62.592 62.592 63.152 -0.560 RESID 76 (M): N 119.989 119.989 121.935 -1.946 RESID 76 (M): HA 4.338 4.338 4.220 0.118 RESID 76 (M): CA 57.159 57.159 57.987 -0.828 RESID 76 (M): CB 34.819 34.819 32.263 2.556 RESID 77 (K): N 121.432 121.432 119.828 1.604 RESID 77 (K): HA 3.613 3.613 4.054 -0.441 RESID 77 (K): CA 60.133 60.133 59.026 1.107 RESID 77 (K): CB 32.259 32.259 32.377 -0.118 RESID 78 (E): N 117.200 117.200 115.719 1.481 RESID 78 (E): HA 4.129 4.129 4.386 -0.257 RESID 78 (E): CA 57.530 57.530 56.647 0.883 RESID 78 (E): CB 29.525 29.525 30.196 -0.671 RESID 79 (L): N 119.315 119.315 120.516 -1.201 RESID 79 (L): HA 4.024 4.024 4.245 -0.221 RESID 79 (L): CA 57.082 57.082 57.544 -0.462 RESID 79 (L): CB 42.871 42.871 42.860 0.011 RESID 80 (L): N 114.760 114.760 118.723 -3.963 RESID 80 (L): HA 4.296 4.296 4.154 0.141 RESID 80 (L): CA 53.874 53.874 56.308 -2.434 RESID 80 (L): CB 41.708 41.708 40.591 1.117 RESID 81 (K): N 120.468 120.468 117.860 2.608 RESID 81 (K): HA 3.912 3.912 4.245 -0.333 RESID 81 (K): CA 59.201 59.201 58.486 0.715 RESID 81 (K): CB 32.409 32.409 31.645 0.764 RESID 82 (D): N 118.031 118.031 119.292 -1.261 RESID 82 (D): HA 4.693 4.693 4.453 0.240 RESID 82 (D): CA 55.118 55.118 56.650 -1.532 RESID 82 (D): CB 41.445 41.445 41.306 0.139 RESID 83 (V): N 115.842 115.842 113.978 1.864 RESID 83 (V): HA 4.192 4.192 4.351 -0.159 RESID 83 (V): CA 61.812 61.812 61.677 0.135 RESID 83 (V): CB 32.753 32.753 33.464 -0.711 RESID 84 (L): N 123.084 123.084 122.633 0.451 RESID 84 (L): HA 4.542 4.542 4.895 -0.353 RESID 84 (L): CA 52.038 52.038 51.907 0.131 RESID 84 (L): CB 42.140 42.140 45.764 -3.624 RESID 85 (P): HA 4.336 4.336 4.592 -0.256 RESID 85 (P): CA 62.853 62.853 62.373 0.480 RESID 85 (P): CB 32.178 32.178 31.743 0.435 RESID 86 (Q): N 121.533 121.533 126.043 -4.510 RESID 86 (Q): HA 4.144 4.144 4.128 0.016 RESID 86 (Q): CA 55.689 55.689 56.193 -0.504 RESID 86 (Q): CB 29.618 29.618 27.543 2.075 RESID 87 (K): N 123.688 123.688 120.293 3.395 RESID 87 (K): HA 4.246 4.246 3.908 0.338 RESID 87 (K): CA 56.241 56.241 57.324 -1.083 RESID 87 (K): CB 33.528 33.528 30.578 2.950 N HA C CA CB H RESID 4 (M): -0.237 -0.201 ----- -0.721 1.353 ----- RESID 5 (D): -0.305 -0.096 ----- 0.708 -2.221 ----- RESID 6 (E): 1.065 -0.272 ----- 0.788 0.415 ----- RESID 7 (G): -0.869 ----- ----- 1.073 ----- ----- RESID 8 (A): -3.981 -0.149 ----- 0.461 0.362 ----- RESID 9 (V): -2.468 -0.141 ----- 0.107 1.311 ----- RESID 10 (L): 0.696 0.019 ----- -0.388 1.272 ----- RESID 11 (T): ----- 0.982 ----- -0.984 2.118 ----- RESID 12 (L): ----- 0.115 ----- -1.359 1.092 ----- RESID 13 (A): 4.158 0.140 ----- -0.648 2.294 ----- RESID 14 (A): 3.991 0.015 ----- 2.390 0.447 ----- RESID 15 (D): -7.278 0.199 ----- -4.220 0.529 ----- RESID 16 (L): -3.578 -0.730 ----- 0.936 -2.917 ----- RESID 17 (S): -1.649 0.106 ----- 1.862 0.961 ----- RESID 18 (S): -6.093 0.506 ----- -1.439 3.158 ----- RESID 19 (A): -3.895 0.360 ----- -0.916 3.033 ----- RESID 20 (T): 1.845 0.393 ----- -0.554 1.996 ----- RESID 21 (L): 6.377 -0.082 ----- -0.737 1.320 ----- RESID 22 (D): 5.447 -0.062 ----- 0.677 -1.633 ----- RESID 23 (I): 2.392 -0.182 ----- -1.415 -0.539 ----- RESID 24 (S): 1.917 -0.124 ----- 0.234 0.582 ----- RESID 25 (K): 2.738 -0.033 ----- 3.893 -0.812 ----- RESID 26 (Q): -6.037 -0.031 ----- 3.976 0.177 ----- RESID 27 (W): -7.601 -0.101 ----- 3.817 0.373 ----- RESID 28 (S): 2.630 -0.285 ----- 1.386 -1.089 ----- RESID 29 (N): 1.792 -0.097 ----- 3.466 0.063 ----- RESID 30 (V): ----- ----- ----- -7.018 -3.253 ----- RESID 31 (F): 7.985 -1.324 ----- 6.666 1.538 ----- RESID 32 (N): -5.082 -0.071 ----- -0.122 0.083 ----- RESID 33 (I): 1.041 0.053 ----- 0.258 1.413 ----- RESID 34 (L): 2.033 0.120 ----- 0.017 -0.485 ----- RESID 35 (R): 2.580 -0.220 ----- -0.476 -0.390 ----- RESID 36 (E): 2.410 -0.098 ----- -0.223 0.399 ----- RESID 37 (N): -0.290 -0.113 ----- 0.293 1.214 ----- RESID 38 (D): -6.634 0.244 ----- 1.266 -1.353 ----- RESID 39 (F): -5.078 -0.045 ----- 2.264 -1.210 ----- RESID 40 (E): -4.455 -0.294 ----- 0.498 -0.893 ----- RESID 41 (P): ----- 0.717 ----- -1.014 0.919 ----- RESID 42 (K): -2.040 0.089 ----- 0.149 2.867 ----- RESID 43 (F): 0.982 0.826 ----- -0.598 1.754 ----- RESID 44 (L): -0.673 0.452 ----- -1.572 1.539 ----- RESID 45 (C): -0.823 0.810 ----- -0.965 2.243 ----- RESID 46 (E): 1.188 0.341 ----- -1.139 3.730 ----- RESID 47 (V): 1.523 0.810 ----- -1.409 0.814 ----- RESID 48 (K): 1.928 0.535 ----- -1.116 4.019 ----- RESID 49 (L): -2.412 0.479 ----- -0.245 4.063 ----- RESID 50 (A): 0.051 1.246 ----- -1.196 4.498 ----- RESID 51 (F): -7.085 -0.220 ----- 1.484 -1.823 ----- RESID 52 (K): 0.058 0.318 ----- -0.473 1.135 ----- RESID 53 (C): -1.756 -0.048 ----- 0.536 0.114 ----- RESID 54 (D): 2.937 -0.032 ----- 0.299 -0.493 ----- RESID 55 (G): -0.372 ----- ----- 0.626 ----- ----- RESID 56 (E): -0.083 -0.023 ----- -0.150 2.247 ----- RESID 57 (I): -0.649 -0.014 ----- -0.119 -0.271 ----- RESID 58 (K): 0.292 0.179 ----- -0.557 2.695 ----- RESID 59 (T): -6.845 0.753 ----- -1.880 3.120 ----- RESID 60 (F): -4.602 0.021 ----- 0.613 2.872 ----- RESID 61 (S): -0.862 0.499 ----- -1.563 0.586 ----- RESID 62 (D): 0.947 0.357 ----- 0.401 1.736 ----- RESID 63 (L): 3.069 -0.520 ----- 0.325 0.302 ----- RESID 64 (Q): 0.769 -0.054 ----- 0.258 -0.901 ----- RESID 65 (S): 2.372 0.008 ----- 0.044 -0.615 ----- RESID 66 (L): 2.962 0.370 ----- 1.089 -0.242 ----- RESID 67 (R): 1.992 -0.161 ----- -0.020 -0.064 ----- RESID 68 (K): 2.256 -0.033 ----- 0.091 0.095 ----- RESID 69 (F): 2.403 0.016 ----- 0.584 0.980 ----- RESID 70 (A): 0.658 -0.258 ----- -0.294 0.410 ----- RESID 71 (S): -2.603 -0.201 ----- -0.599 -0.106 ----- RESID 72 (Q): 1.929 -0.031 ----- 0.012 0.735 ----- RESID 73 (K): -0.865 0.151 ----- -0.907 0.195 ----- RESID 74 (S): ----- ----- ----- 0.802 -0.613 ----- RESID 75 (S): -0.734 0.065 ----- -0.203 -0.560 ----- RESID 76 (M): -1.946 0.118 ----- -0.828 2.556 ----- RESID 77 (K): 1.604 -0.441 ----- 1.107 -0.118 ----- RESID 78 (E): 1.481 -0.257 ----- 0.883 -0.671 ----- RESID 79 (L): -1.201 -0.221 ----- -0.462 0.011 ----- RESID 80 (L): -3.963 0.141 ----- -2.434 1.117 ----- RESID 81 (K): 2.608 -0.333 ----- 0.715 0.764 ----- RESID 82 (D): -1.261 0.240 ----- -1.532 0.139 ----- RESID 83 (V): 1.864 -0.159 ----- 0.135 -0.711 ----- RESID 84 (L): 0.451 -0.353 ----- 0.131 -3.624 ----- RESID 85 (P): ----- -0.256 ----- 0.480 0.435 ----- RESID 86 (Q): -4.510 0.016 ----- -0.504 2.075 ----- RESID 87 (K): 3.395 0.338 ----- -1.083 2.950 ----- DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 78 Average Difference: 0.256 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 83 Average Difference: -0.050 +/- 0.382 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: 1.684 ppm Count: 85 Average Difference: -0.061 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 83 Average Difference: -0.617 +/- 1.645 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.500 -0.249 RESID 3 (L): CA 55.335 55.335 54.508 0.827 RESID 3 (L): CB 42.301 42.301 42.488 -0.187 RESID 4 (M): N 121.761 121.761 121.407 0.354 RESID 4 (M): HA 4.422 4.422 4.589 -0.167 RESID 4 (M): CA 55.404 55.404 53.578 1.826 RESID 4 (M): CB 33.059 33.059 32.491 0.568 RESID 5 (D): N 122.449 122.449 121.793 0.656 RESID 5 (D): HA 4.579 4.579 4.555 0.024 RESID 5 (D): CA 54.696 54.696 54.549 0.147 RESID 5 (D): CB 41.307 41.307 40.252 1.054 RESID 6 (E): N 121.856 121.856 124.146 -2.290 RESID 6 (E): HA 4.274 4.274 4.511 -0.237 RESID 6 (E): CA 56.907 56.907 55.997 0.910 RESID 6 (E): CB 30.047 30.047 30.656 -0.609 RESID 7 (G): N 110.268 110.268 111.536 -1.268 RESID 7 (G): CA 45.538 45.538 44.844 0.694 RESID 8 (A): N 123.141 123.141 122.798 0.343 RESID 8 (A): HA 4.523 4.523 4.725 -0.202 RESID 8 (A): CA 51.850 51.850 51.952 -0.102 RESID 8 (A): CB 20.732 20.732 20.840 -0.108 RESID 9 (V): N 120.521 120.521 122.179 -1.658 RESID 9 (V): HA 4.219 4.219 4.425 -0.206 RESID 9 (V): CA 61.901 61.901 61.528 0.374 RESID 9 (V): CB 33.936 33.936 33.390 0.546 RESID 10 (L): N 128.790 128.790 129.527 -0.737 RESID 10 (L): HA 4.659 4.659 4.555 0.104 RESID 10 (L): CA 54.202 54.202 54.169 0.033 RESID 10 (L): CB 43.815 43.815 41.044 2.771 RESID 11 (T): HA 5.349 5.349 4.285 1.064 RESID 11 (T): CA 60.386 60.386 62.566 -2.180 RESID 11 (T): CB 72.001 72.001 69.226 2.775 RESID 12 (L): HA 4.461 4.461 4.495 -0.034 RESID 12 (L): CA 54.421 54.421 54.224 0.197 RESID 12 (L): CB 43.433 43.433 43.252 0.181 RESID 13 (A): N 125.942 125.942 128.549 -2.607 RESID 13 (A): HA 4.311 4.311 4.218 0.093 RESID 13 (A): CA 51.973 51.973 52.398 -0.425 RESID 13 (A): CB 20.258 20.258 19.378 0.879 RESID 14 (A): N 125.619 125.619 126.391 -0.772 RESID 14 (A): HA 4.121 4.121 4.182 -0.061 RESID 14 (A): CA 54.677 54.677 52.048 2.629 RESID 14 (A): CB 18.366 18.366 18.241 0.126 RESID 15 (D): N 114.584 114.584 120.347 -5.763 RESID 15 (D): HA 4.482 4.482 4.269 0.213 RESID 15 (D): CA 52.858 52.858 55.548 -2.690 RESID 15 (D): CB 40.064 40.064 40.215 -0.151 RESID 16 (L): N 115.700 115.700 119.013 -3.313 RESID 16 (L): HA 3.667 3.667 4.475 -0.808 RESID 16 (L): CA 56.389 56.389 54.544 1.845 RESID 16 (L): CB 40.261 40.261 42.671 -2.410 RESID 17 (S): N 112.160 112.160 117.736 -5.576 RESID 17 (S): HA 4.389 4.389 4.262 0.127 RESID 17 (S): CA 59.732 59.732 59.268 0.464 RESID 17 (S): CB 64.092 64.092 62.700 1.392 RESID 18 (S): N 114.973 114.973 122.740 -7.767 RESID 18 (S): HA 5.024 5.024 4.343 0.681 RESID 18 (S): CA 56.996 56.996 58.950 -1.954 RESID 18 (S): CB 65.549 65.549 61.439 4.110 RESID 19 (A): N 122.800 122.800 128.764 -5.964 RESID 19 (A): HA 4.993 4.993 4.431 0.562 RESID 19 (A): CA 50.637 50.637 52.093 -1.456 RESID 19 (A): CB 23.521 23.521 20.329 3.192 RESID 20 (T): N 115.578 115.578 118.254 -2.676 RESID 20 (T): HA 5.016 5.016 4.678 0.338 RESID 20 (T): CA 61.219 61.219 61.669 -0.450 RESID 20 (T): CB 71.159 71.159 70.436 0.723 RESID 21 (L): N 126.796 126.796 123.094 3.702 RESID 21 (L): HA 4.721 4.721 4.513 0.208 RESID 21 (L): CA 53.679 53.679 53.898 -0.219 RESID 21 (L): CB 44.900 44.900 42.657 2.243 RESID 22 (D): N 124.700 124.700 120.208 4.492 RESID 22 (D): HA 4.757 4.757 4.650 0.107 RESID 22 (D): CA 54.017 54.017 54.434 -0.417 RESID 22 (D): CB 41.983 41.983 40.399 1.584 RESID 23 (I): N 124.629 124.629 122.421 2.208 RESID 23 (I): HA 4.031 4.031 4.295 -0.264 RESID 23 (I): CA 59.629 59.629 60.251 -0.622 RESID 23 (I): CB 38.062 38.062 40.050 -1.988 RESID 24 (S): N 125.361 125.361 120.044 5.317 RESID 24 (S): HA 4.398 4.398 4.466 -0.068 RESID 24 (S): CA 58.184 58.184 58.760 -0.576 RESID 24 (S): CB 64.557 64.557 63.489 1.068 RESID 25 (K): N 124.630 124.630 124.235 0.395 RESID 25 (K): HA 4.181 4.181 4.513 -0.332 RESID 25 (K): CA 58.427 58.427 55.248 3.179 RESID 25 (K): CB 32.042 32.042 30.616 1.426 RESID 26 (Q): N 117.379 117.379 121.044 -3.665 RESID 26 (Q): HA 4.066 4.066 4.605 -0.539 RESID 26 (Q): CA 59.321 59.321 55.609 3.712 RESID 26 (Q): CB 28.773 28.773 30.207 -1.435 RESID 27 (W): N 118.412 118.412 122.418 -4.006 RESID 27 (W): HA 4.561 4.561 4.899 -0.338 RESID 27 (W): CA 60.228 60.228 57.311 2.917 RESID 27 (W): CB 30.121 30.121 31.444 -1.323 RESID 28 (S): N 117.604 117.604 118.805 -1.201 RESID 28 (S): HA 4.009 4.009 4.184 -0.175 RESID 28 (S): CA 62.130 62.130 59.199 2.931 RESID 28 (S): CB 62.273 62.273 63.404 -1.131 RESID 29 (N): N 121.383 121.383 119.064 2.319 RESID 29 (N): HA 4.595 4.595 4.879 -0.284 RESID 29 (N): CA 55.824 55.824 52.461 3.363 RESID 29 (N): CB 38.163 38.163 40.178 -2.015 RESID 30 (V): CA 56.222 56.222 60.101 -3.879 RESID 30 (V): CB 29.494 29.494 33.054 -3.560 RESID 31 (F): N 121.135 121.135 117.688 3.447 RESID 31 (F): HA 3.517 3.517 4.493 -0.976 RESID 31 (F): CA 62.835 62.835 56.511 6.324 RESID 31 (F): CB 40.156 40.156 36.580 3.576 RESID 32 (N): N 117.099 117.099 120.994 -3.895 RESID 32 (N): HA 4.368 4.368 4.332 0.036 RESID 32 (N): CA 57.015 57.015 56.194 0.821 RESID 32 (N): CB 38.839 38.839 38.544 0.295 RESID 33 (I): N 120.541 120.541 118.986 1.555 RESID 33 (I): HA 3.789 3.789 3.793 -0.004 RESID 33 (I): CA 64.520 64.520 64.120 0.400 RESID 33 (I): CB 38.339 38.339 36.995 1.344 RESID 34 (L): N 121.099 121.099 119.135 1.964 RESID 34 (L): HA 3.858 3.858 3.884 -0.026 RESID 34 (L): CA 57.819 57.819 57.941 -0.122 RESID 34 (L): CB 40.665 40.665 41.205 -0.540 RESID 35 (R): N 122.638 122.638 120.147 2.491 RESID 35 (R): HA 3.856 3.856 4.075 -0.219 RESID 35 (R): CA 59.121 59.121 59.681 -0.561 RESID 35 (R): CB 29.849 29.849 30.242 -0.393 RESID 36 (E): N 120.533 120.533 119.446 1.087 RESID 36 (E): HA 4.110 4.110 4.205 -0.095 RESID 36 (E): CA 58.210 58.210 58.657 -0.447 RESID 36 (E): CB 29.729 29.729 29.259 0.470 RESID 37 (N): N 115.321 115.321 115.394 -0.073 RESID 37 (N): HA 4.838 4.838 4.917 -0.079 RESID 37 (N): CA 53.744 53.744 53.473 0.271 RESID 37 (N): CB 40.546 40.546 39.383 1.163 RESID 38 (D): N 111.921 111.921 118.505 -6.584 RESID 38 (D): HA 4.685 4.685 4.418 0.267 RESID 38 (D): CA 56.511 56.511 55.068 1.444 RESID 38 (D): CB 38.202 38.202 39.394 -1.192 RESID 39 (F): N 114.378 114.378 118.322 -3.944 RESID 39 (F): HA 4.584 4.584 4.483 0.101 RESID 39 (F): CA 59.418 59.418 58.524 0.894 RESID 39 (F): CB 38.965 38.965 39.659 -0.694 RESID 40 (E): N 115.531 115.531 118.730 -3.199 RESID 40 (E): HA 3.908 3.908 4.133 -0.225 RESID 40 (E): CA 56.255 56.255 56.070 0.185 RESID 40 (E): CB 28.726 28.726 28.350 0.376 RESID 41 (P): HA 5.293 5.293 4.547 0.746 RESID 41 (P): CA 61.899 61.899 62.418 -0.519 RESID 41 (P): CB 33.151 33.151 32.687 0.464 RESID 42 (K): N 118.255 118.255 119.081 -0.826 RESID 42 (K): HA 4.700 4.700 4.298 0.402 RESID 42 (K): CA 55.476 55.476 55.181 0.295 RESID 42 (K): CB 36.723 36.723 33.291 3.432 RESID 43 (F): N 122.245 122.245 117.664 4.581 RESID 43 (F): HA 5.445 5.445 4.502 0.943 RESID 43 (F): CA 57.496 57.496 56.757 0.739 RESID 43 (F): CB 41.129 41.129 39.297 1.832 RESID 44 (L): N 124.272 124.272 121.789 2.483 RESID 44 (L): HA 4.813 4.813 4.524 0.289 RESID 44 (L): CA 53.210 53.210 54.286 -1.076 RESID 44 (L): CB 44.365 44.365 41.864 2.502 RESID 45 (C): N 120.218 120.218 121.740 -1.522 RESID 45 (C): HA 5.190 5.190 4.489 0.701 RESID 45 (C): CA 56.881 56.881 58.791 -1.911 RESID 45 (C): CB 30.509 30.509 28.709 1.800 RESID 46 (E): N 127.444 127.444 128.276 -0.832 RESID 46 (E): HA 4.602 4.602 4.398 0.204 RESID 46 (E): CA 55.198 55.198 55.496 -0.298 RESID 46 (E): CB 32.378 32.378 28.300 4.078 RESID 47 (V): N 126.664 126.664 122.246 4.418 RESID 47 (V): HA 4.732 4.732 3.920 0.812 RESID 47 (V): CA 61.110 61.110 62.906 -1.796 RESID 47 (V): CB 33.464 33.464 31.138 2.326 RESID 48 (K): N 124.434 124.434 125.041 -0.607 RESID 48 (K): HA 4.867 4.867 4.651 0.216 RESID 48 (K): CA 54.152 54.152 54.192 -0.040 RESID 48 (K): CB 36.771 36.771 33.772 2.999 RESID 49 (L): N 124.048 124.048 123.923 0.125 RESID 49 (L): HA 4.911 4.911 4.499 0.412 RESID 49 (L): CA 53.967 53.967 54.697 -0.730 RESID 49 (L): CB 45.981 45.981 40.985 4.996 RESID 50 (A): N 130.149 130.149 128.870 1.279 RESID 50 (A): HA 5.840 5.840 4.284 1.556 RESID 50 (A): CA 49.275 49.275 50.884 -1.609 RESID 50 (A): CB 23.034 23.034 17.755 5.279 RESID 51 (F): N 115.001 115.001 119.214 -4.213 RESID 51 (F): HA 4.811 4.811 4.858 -0.047 RESID 51 (F): CA 56.735 56.735 55.716 1.019 RESID 51 (F): CB 39.262 39.262 40.509 -1.247 RESID 52 (K): N 122.139 122.139 121.818 0.321 RESID 52 (K): HA 4.904 4.904 4.668 0.236 RESID 52 (K): CA 55.370 55.370 55.694 -0.324 RESID 52 (K): CB 34.075 34.075 33.520 0.555 RESID 53 (C): N 125.893 125.893 127.788 -1.895 RESID 53 (C): HA 4.801 4.801 4.791 0.010 RESID 53 (C): CA 58.656 58.656 58.603 0.053 RESID 53 (C): CB 28.954 28.954 29.508 -0.554 RESID 54 (D): N 131.027 131.027 127.364 3.663 RESID 54 (D): HA 4.356 4.356 4.393 -0.037 RESID 54 (D): CA 55.789 55.789 55.416 0.373 RESID 54 (D): CB 39.842 39.842 40.667 -0.825 RESID 55 (G): N 104.172 104.172 103.676 0.496 RESID 55 (G): CA 45.685 45.685 45.026 0.659 RESID 56 (E): N 120.557 120.557 121.269 -0.712 RESID 56 (E): HA 4.639 4.639 4.588 0.051 RESID 56 (E): CA 54.069 54.069 54.549 -0.480 RESID 56 (E): CB 33.498 33.498 31.023 2.475 RESID 57 (I): N 123.029 123.029 123.367 -0.338 RESID 57 (I): HA 4.356 4.356 4.339 0.017 RESID 57 (I): CA 59.809 59.809 59.961 -0.152 RESID 57 (I): CB 36.876 36.876 36.592 0.284 RESID 58 (K): N 130.275 130.275 129.513 0.762 RESID 58 (K): HA 4.190 4.190 4.046 0.144 RESID 58 (K): CA 52.259 52.259 53.254 -0.995 RESID 58 (K): CB 33.114 33.114 31.824 1.290 RESID 59 (T): N 112.811 112.811 118.893 -6.082 RESID 59 (T): HA 5.100 5.100 4.710 0.390 RESID 59 (T): CA 60.409 60.409 60.937 -0.528 RESID 59 (T): CB 70.886 70.886 69.083 1.803 RESID 60 (F): N 121.789 121.789 126.094 -4.305 RESID 60 (F): HA 4.768 4.768 4.837 -0.069 RESID 60 (F): CA 57.623 57.623 56.908 0.715 RESID 60 (F): CB 44.138 44.138 42.537 1.601 RESID 61 (S): N 116.498 116.498 116.434 0.064 RESID 61 (S): HA 4.876 4.876 4.579 0.297 RESID 61 (S): CA 58.232 58.232 58.513 -0.281 RESID 61 (S): CB 64.611 64.611 64.197 0.414 RESID 62 (D): N 117.813 117.813 121.325 -3.512 RESID 62 (D): HA 5.076 5.076 4.961 0.115 RESID 62 (D): CA 53.246 53.246 53.526 -0.280 RESID 62 (D): CB 44.175 44.175 43.896 0.279 RESID 63 (L): N 122.385 122.385 122.598 -0.213 RESID 63 (L): HA 3.823 3.823 4.044 -0.221 RESID 63 (L): CA 56.818 56.818 57.399 -0.581 RESID 63 (L): CB 41.975 41.975 42.155 -0.180 RESID 64 (Q): N 121.981 121.981 120.046 1.935 RESID 64 (Q): HA 4.010 4.010 4.060 -0.050 RESID 64 (Q): CA 59.379 59.379 59.040 0.339 RESID 64 (Q): CB 27.595 27.595 28.040 -0.445 RESID 65 (S): N 118.758 118.758 114.897 3.861 RESID 65 (S): HA 4.220 4.220 4.143 0.077 RESID 65 (S): CA 62.205 62.205 61.481 0.724 RESID 65 (S): CB 62.355 62.355 62.753 -0.398 RESID 66 (L): N 125.879 125.879 123.042 2.837 RESID 66 (L): HA 3.181 3.181 3.203 -0.022 RESID 66 (L): CA 58.139 58.139 56.781 1.358 RESID 66 (L): CB 41.269 41.269 41.506 -0.237 RESID 67 (R): N 121.270 121.270 119.247 2.023 RESID 67 (R): HA 3.611 3.611 3.834 -0.223 RESID 67 (R): CA 59.995 59.995 60.380 -0.385 RESID 67 (R): CB 29.825 29.825 29.886 -0.061 RESID 68 (K): N 120.624 120.624 117.942 2.682 RESID 68 (K): HA 3.951 3.951 4.158 -0.207 RESID 68 (K): CA 59.482 59.482 59.023 0.459 RESID 68 (K): CB 32.293 32.293 32.367 -0.074 RESID 69 (F): N 122.104 122.104 120.053 2.051 RESID 69 (F): HA 4.256 4.256 4.615 -0.359 RESID 69 (F): CA 61.215 61.215 60.106 1.109 RESID 69 (F): CB 40.171 40.171 39.735 0.436 RESID 70 (A): N 121.297 121.297 121.699 -0.402 RESID 70 (A): HA 3.732 3.732 3.950 -0.218 RESID 70 (A): CA 54.455 54.455 54.856 -0.401 RESID 70 (A): CB 18.697 18.697 18.546 0.151 RESID 71 (S): N 109.734 109.734 110.816 -1.082 RESID 71 (S): HA 3.948 3.948 4.201 -0.253 RESID 71 (S): CA 60.995 60.995 60.426 0.569 RESID 71 (S): CB 63.451 63.451 63.367 0.084 RESID 72 (Q): N 118.485 118.485 117.495 0.990 RESID 72 (Q): HA 4.307 4.307 4.377 -0.070 RESID 72 (Q): CA 55.144 55.144 55.383 -0.239 RESID 72 (Q): CB 29.619 29.619 29.446 0.173 RESID 73 (K): N 121.680 121.680 122.233 -0.553 RESID 73 (K): HA 4.597 4.597 4.367 0.230 RESID 73 (K): CA 53.219 53.219 54.086 -0.866 RESID 73 (K): CB 33.143 33.143 32.873 0.270 RESID 74 (S): CA 62.000 62.000 61.138 0.862 RESID 74 (S): CB 62.392 62.392 62.799 -0.407 RESID 75 (S): N 115.269 115.269 118.017 -2.748 RESID 75 (S): HA 4.299 4.299 4.342 -0.043 RESID 75 (S): CA 59.939 59.939 61.094 -1.155 RESID 75 (S): CB 62.592 62.592 63.227 -0.635 RESID 76 (M): N 119.989 119.989 119.648 0.341 RESID 76 (M): HA 4.338 4.338 4.602 -0.264 RESID 76 (M): CA 57.159 57.159 56.747 0.412 RESID 76 (M): CB 34.819 34.819 32.849 1.970 RESID 77 (K): N 121.432 121.432 121.700 -0.268 RESID 77 (K): HA 3.613 3.613 4.077 -0.464 RESID 77 (K): CA 60.133 60.133 59.968 0.165 RESID 77 (K): CB 32.259 32.259 32.546 -0.287 RESID 78 (E): N 117.200 117.200 114.813 2.387 RESID 78 (E): HA 4.129 4.129 4.299 -0.170 RESID 78 (E): CA 57.530 57.530 56.290 1.240 RESID 78 (E): CB 29.525 29.525 29.099 0.426 RESID 79 (L): N 119.315 119.315 118.909 0.406 RESID 79 (L): HA 4.024 4.024 4.307 -0.283 RESID 79 (L): CA 57.082 57.082 56.578 0.504 RESID 79 (L): CB 42.871 42.871 42.855 0.016 RESID 80 (L): N 114.760 114.760 118.149 -3.389 RESID 80 (L): HA 4.296 4.296 4.268 0.028 RESID 80 (L): CA 53.874 53.874 55.227 -1.353 RESID 80 (L): CB 41.708 41.708 40.481 1.227 RESID 81 (K): N 120.468 120.468 119.602 0.866 RESID 81 (K): HA 3.912 3.912 3.914 -0.002 RESID 81 (K): CA 59.201 59.201 59.078 0.123 RESID 81 (K): CB 32.409 32.409 31.548 0.861 RESID 82 (D): N 118.031 118.031 119.286 -1.255 RESID 82 (D): HA 4.693 4.693 4.427 0.266 RESID 82 (D): CA 55.118 55.118 56.676 -1.558 RESID 82 (D): CB 41.445 41.445 41.246 0.199 RESID 83 (V): N 115.842 115.842 113.544 2.298 RESID 83 (V): HA 4.192 4.192 4.307 -0.115 RESID 83 (V): CA 61.812 61.812 61.901 -0.089 RESID 83 (V): CB 32.753 32.753 31.720 1.033 RESID 84 (L): N 123.084 123.084 122.179 0.905 RESID 84 (L): HA 4.542 4.542 4.894 -0.352 RESID 84 (L): CA 52.038 52.038 52.038 0.000 RESID 84 (L): CB 42.140 42.140 43.658 -1.518 RESID 85 (P): HA 4.336 4.336 4.557 -0.221 RESID 85 (P): CA 62.853 62.853 63.044 -0.191 RESID 85 (P): CB 32.178 32.178 29.946 2.232 RESID 86 (Q): N 121.533 121.533 121.580 -0.047 RESID 86 (Q): HA 4.144 4.144 4.542 -0.398 RESID 86 (Q): CA 55.689 55.689 55.199 0.490 RESID 86 (Q): CB 29.618 29.618 28.496 1.122 RESID 87 (K): N 123.688 123.688 121.586 2.102 RESID 87 (K): HA 4.246 4.246 4.398 -0.152 RESID 87 (K): CA 56.241 56.241 56.994 -0.753 RESID 87 (K): CB 33.528 33.528 33.698 -0.170 N HA C CA CB H RESID 4 (M): 0.354 -0.167 ----- 1.826 0.568 ----- RESID 5 (D): 0.656 0.024 ----- 0.147 1.054 ----- RESID 6 (E): -2.290 -0.237 ----- 0.910 -0.609 ----- RESID 7 (G): -1.268 ----- ----- 0.694 ----- ----- RESID 8 (A): 0.343 -0.202 ----- -0.102 -0.108 ----- RESID 9 (V): -1.658 -0.206 ----- 0.374 0.546 ----- RESID 10 (L): -0.737 0.104 ----- 0.033 2.771 ----- RESID 11 (T): ----- 1.064 ----- -2.180 2.775 ----- RESID 12 (L): ----- -0.034 ----- 0.197 0.181 ----- RESID 13 (A): -2.607 0.093 ----- -0.425 0.879 ----- RESID 14 (A): -0.772 -0.061 ----- 2.629 0.126 ----- RESID 15 (D): -5.763 0.213 ----- -2.690 -0.151 ----- RESID 16 (L): -3.313 -0.808 ----- 1.845 -2.410 ----- RESID 17 (S): -5.576 0.127 ----- 0.464 1.392 ----- RESID 18 (S): -7.767 0.681 ----- -1.954 4.110 ----- RESID 19 (A): -5.964 0.562 ----- -1.456 3.192 ----- RESID 20 (T): -2.676 0.338 ----- -0.450 0.723 ----- RESID 21 (L): 3.702 0.208 ----- -0.219 2.243 ----- RESID 22 (D): 4.492 0.107 ----- -0.417 1.584 ----- RESID 23 (I): 2.208 -0.264 ----- -0.622 -1.988 ----- RESID 24 (S): 5.317 -0.068 ----- -0.576 1.068 ----- RESID 25 (K): 0.395 -0.332 ----- 3.179 1.426 ----- RESID 26 (Q): -3.665 -0.539 ----- 3.712 -1.435 ----- RESID 27 (W): -4.006 -0.338 ----- 2.917 -1.323 ----- RESID 28 (S): -1.201 -0.175 ----- 2.931 -1.131 ----- RESID 29 (N): 2.319 -0.284 ----- 3.363 -2.015 ----- RESID 30 (V): ----- ----- ----- -3.879 -3.560 ----- RESID 31 (F): 3.447 -0.976 ----- 6.324 3.576 ----- RESID 32 (N): -3.895 0.036 ----- 0.821 0.295 ----- RESID 33 (I): 1.555 -0.004 ----- 0.400 1.344 ----- RESID 34 (L): 1.964 -0.026 ----- -0.122 -0.540 ----- RESID 35 (R): 2.491 -0.219 ----- -0.561 -0.393 ----- RESID 36 (E): 1.087 -0.095 ----- -0.447 0.470 ----- RESID 37 (N): -0.073 -0.079 ----- 0.271 1.163 ----- RESID 38 (D): -6.584 0.267 ----- 1.444 -1.192 ----- RESID 39 (F): -3.944 0.101 ----- 0.894 -0.694 ----- RESID 40 (E): -3.199 -0.225 ----- 0.185 0.376 ----- RESID 41 (P): ----- 0.746 ----- -0.519 0.464 ----- RESID 42 (K): -0.826 0.402 ----- 0.295 3.432 ----- RESID 43 (F): 4.581 0.943 ----- 0.739 1.832 ----- RESID 44 (L): 2.483 0.289 ----- -1.076 2.502 ----- RESID 45 (C): -1.522 0.701 ----- -1.911 1.800 ----- RESID 46 (E): -0.832 0.204 ----- -0.298 4.078 ----- RESID 47 (V): 4.418 0.812 ----- -1.796 2.326 ----- RESID 48 (K): -0.607 0.216 ----- -0.040 2.999 ----- RESID 49 (L): 0.125 0.412 ----- -0.730 4.996 ----- RESID 50 (A): 1.279 1.556 ----- -1.609 5.279 ----- RESID 51 (F): -4.213 -0.047 ----- 1.019 -1.247 ----- RESID 52 (K): 0.321 0.236 ----- -0.324 0.555 ----- RESID 53 (C): -1.895 0.010 ----- 0.053 -0.554 ----- RESID 54 (D): 3.663 -0.037 ----- 0.373 -0.825 ----- RESID 55 (G): 0.496 ----- ----- 0.659 ----- ----- RESID 56 (E): -0.712 0.051 ----- -0.480 2.475 ----- RESID 57 (I): -0.338 0.017 ----- -0.152 0.284 ----- RESID 58 (K): 0.762 0.144 ----- -0.995 1.290 ----- RESID 59 (T): -6.082 0.390 ----- -0.528 1.803 ----- RESID 60 (F): -4.305 -0.069 ----- 0.715 1.601 ----- RESID 61 (S): 0.064 0.297 ----- -0.281 0.414 ----- RESID 62 (D): -3.512 0.115 ----- -0.280 0.279 ----- RESID 63 (L): -0.213 -0.221 ----- -0.581 -0.180 ----- RESID 64 (Q): 1.935 -0.050 ----- 0.339 -0.445 ----- RESID 65 (S): 3.861 0.077 ----- 0.724 -0.398 ----- RESID 66 (L): 2.837 -0.022 ----- 1.358 -0.237 ----- RESID 67 (R): 2.023 -0.223 ----- -0.385 -0.061 ----- RESID 68 (K): 2.682 -0.207 ----- 0.459 -0.074 ----- RESID 69 (F): 2.051 -0.359 ----- 1.109 0.436 ----- RESID 70 (A): -0.402 -0.218 ----- -0.401 0.151 ----- RESID 71 (S): -1.082 -0.253 ----- 0.569 0.084 ----- RESID 72 (Q): 0.990 -0.070 ----- -0.239 0.173 ----- RESID 73 (K): -0.553 0.230 ----- -0.866 0.270 ----- RESID 74 (S): ----- ----- ----- 0.862 -0.407 ----- RESID 75 (S): -2.748 -0.043 ----- -1.155 -0.635 ----- RESID 76 (M): 0.341 -0.264 ----- 0.412 1.970 ----- RESID 77 (K): -0.268 -0.464 ----- 0.165 -0.287 ----- RESID 78 (E): 2.387 -0.170 ----- 1.240 0.426 ----- RESID 79 (L): 0.406 -0.283 ----- 0.504 0.016 ----- RESID 80 (L): -3.389 0.028 ----- -1.353 1.227 ----- RESID 81 (K): 0.866 -0.002 ----- 0.123 0.861 ----- RESID 82 (D): -1.255 0.266 ----- -1.558 0.199 ----- RESID 83 (V): 2.298 -0.115 ----- -0.089 1.033 ----- RESID 84 (L): 0.905 -0.352 ----- 0.000 -1.518 ----- RESID 85 (P): ----- -0.221 ----- -0.191 2.232 ----- RESID 86 (Q): -0.047 -0.398 ----- 0.490 1.122 ----- RESID 87 (K): 2.102 -0.152 ----- -0.753 -0.170 ----- DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 78 Average Difference: 0.353 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 83 Average Difference: -0.019 +/- 0.388 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: 1.447 ppm Count: 85 Average Difference: -0.164 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 83 Average Difference: -0.671 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.621 -0.370 RESID 3 (L): CA 55.335 55.335 53.648 1.687 RESID 3 (L): CB 42.301 42.301 43.597 -1.296 RESID 4 (M): N 121.761 121.761 118.227 3.534 RESID 4 (M): HA 4.422 4.422 4.406 0.016 RESID 4 (M): CA 55.404 55.404 55.802 -0.398 RESID 4 (M): CB 33.059 33.059 32.492 0.567 RESID 5 (D): N 122.449 122.449 119.897 2.552 RESID 5 (D): HA 4.579 4.579 4.850 -0.271 RESID 5 (D): CA 54.696 54.696 53.451 1.245 RESID 5 (D): CB 41.307 41.307 42.495 -1.188 RESID 6 (E): N 121.856 121.856 123.480 -1.624 RESID 6 (E): HA 4.274 4.274 4.393 -0.119 RESID 6 (E): CA 56.907 56.907 55.696 1.211 RESID 6 (E): CB 30.047 30.047 29.031 1.016 RESID 7 (G): N 110.268 110.268 110.862 -0.594 RESID 7 (G): CA 45.538 45.538 44.875 0.663 RESID 8 (A): N 123.141 123.141 124.570 -1.429 RESID 8 (A): HA 4.523 4.523 4.607 -0.084 RESID 8 (A): CA 51.850 51.850 51.120 0.730 RESID 8 (A): CB 20.732 20.732 20.250 0.482 RESID 9 (V): N 120.521 120.521 118.495 2.026 RESID 9 (V): HA 4.219 4.219 4.262 -0.043 RESID 9 (V): CA 61.901 61.901 61.832 0.069 RESID 9 (V): CB 33.936 33.936 32.623 1.313 RESID 10 (L): N 128.790 128.790 120.873 7.917 RESID 10 (L): HA 4.659 4.659 4.823 -0.164 RESID 10 (L): CA 54.202 54.202 54.348 -0.146 RESID 10 (L): CB 43.815 43.815 42.424 1.391 RESID 11 (T): HA 5.349 5.349 4.374 0.975 RESID 11 (T): CA 60.386 60.386 61.903 -1.517 RESID 11 (T): CB 72.001 72.001 69.439 2.562 RESID 12 (L): HA 4.461 4.461 4.599 -0.138 RESID 12 (L): CA 54.421 54.421 54.612 -0.191 RESID 12 (L): CB 43.433 43.433 44.304 -0.871 RESID 13 (A): N 125.942 125.942 127.380 -1.438 RESID 13 (A): HA 4.311 4.311 4.799 -0.488 RESID 13 (A): CA 51.973 51.973 51.640 0.333 RESID 13 (A): CB 20.258 20.258 22.674 -2.416 RESID 14 (A): N 125.619 125.619 123.140 2.479 RESID 14 (A): HA 4.121 4.121 4.170 -0.049 RESID 14 (A): CA 54.677 54.677 54.203 0.473 RESID 14 (A): CB 18.366 18.366 18.739 -0.373 RESID 15 (D): N 114.584 114.584 120.065 -5.481 RESID 15 (D): HA 4.482 4.482 4.654 -0.172 RESID 15 (D): CA 52.858 52.858 54.283 -1.425 RESID 15 (D): CB 40.064 40.064 38.994 1.070 RESID 16 (L): N 115.700 115.700 118.057 -2.357 RESID 16 (L): HA 3.667 3.667 4.004 -0.337 RESID 16 (L): CA 56.389 56.389 55.856 0.533 RESID 16 (L): CB 40.261 40.261 40.317 -0.056 RESID 17 (S): N 112.160 112.160 115.181 -3.021 RESID 17 (S): HA 4.389 4.389 4.347 0.042 RESID 17 (S): CA 59.732 59.732 59.130 0.602 RESID 17 (S): CB 64.092 64.092 63.379 0.713 RESID 18 (S): N 114.973 114.973 119.641 -4.668 RESID 18 (S): HA 5.024 5.024 4.419 0.605 RESID 18 (S): CA 56.996 56.996 58.546 -1.550 RESID 18 (S): CB 65.549 65.549 62.433 3.116 RESID 19 (A): N 122.800 122.800 128.866 -6.066 RESID 19 (A): HA 4.993 4.993 4.685 0.308 RESID 19 (A): CA 50.637 50.637 52.505 -1.867 RESID 19 (A): CB 23.521 23.521 19.583 3.938 RESID 20 (T): N 115.578 115.578 118.020 -2.442 RESID 20 (T): HA 5.016 5.016 4.420 0.596 RESID 20 (T): CA 61.219 61.219 62.848 -1.629 RESID 20 (T): CB 71.159 71.159 69.821 1.338 RESID 21 (L): N 126.796 126.796 128.602 -1.806 RESID 21 (L): HA 4.721 4.721 4.715 0.006 RESID 21 (L): CA 53.679 53.679 55.260 -1.581 RESID 21 (L): CB 44.900 44.900 43.264 1.636 RESID 22 (D): N 124.700 124.700 123.080 1.620 RESID 22 (D): HA 4.757 4.757 4.777 -0.020 RESID 22 (D): CA 54.017 54.017 53.008 1.009 RESID 22 (D): CB 41.983 41.983 43.039 -1.056 RESID 23 (I): N 124.629 124.629 120.541 4.088 RESID 23 (I): HA 4.031 4.031 4.264 -0.233 RESID 23 (I): CA 59.629 59.629 60.558 -0.929 RESID 23 (I): CB 38.062 38.062 39.500 -1.438 RESID 24 (S): N 125.361 125.361 122.146 3.215 RESID 24 (S): HA 4.398 4.398 4.424 -0.026 RESID 24 (S): CA 58.184 58.184 58.723 -0.539 RESID 24 (S): CB 64.557 64.557 62.523 2.034 RESID 25 (K): N 124.630 124.630 123.330 1.300 RESID 25 (K): HA 4.181 4.181 4.251 -0.070 RESID 25 (K): CA 58.427 58.427 55.977 2.450 RESID 25 (K): CB 32.042 32.042 32.071 -0.029 RESID 26 (Q): N 117.379 117.379 118.446 -1.067 RESID 26 (Q): HA 4.066 4.066 4.408 -0.342 RESID 26 (Q): CA 59.321 59.321 55.403 3.918 RESID 26 (Q): CB 28.773 28.773 29.501 -0.728 RESID 27 (W): N 118.412 118.412 121.463 -3.051 RESID 27 (W): HA 4.561 4.561 4.420 0.141 RESID 27 (W): CA 60.228 60.228 59.024 1.204 RESID 27 (W): CB 30.121 30.121 29.282 0.839 RESID 28 (S): N 117.604 117.604 112.005 5.599 RESID 28 (S): HA 4.009 4.009 4.208 -0.199 RESID 28 (S): CA 62.130 62.130 58.674 3.456 RESID 28 (S): CB 62.273 62.273 62.099 0.174 RESID 29 (N): N 121.383 121.383 115.881 5.502 RESID 29 (N): HA 4.595 4.595 4.239 0.356 RESID 29 (N): CA 55.824 55.824 53.899 1.925 RESID 29 (N): CB 38.163 38.163 37.905 0.258 RESID 30 (V): CA 56.222 56.222 64.228 -8.006 RESID 30 (V): CB 29.494 29.494 31.144 -1.650 RESID 31 (F): N 121.135 121.135 118.151 2.984 RESID 31 (F): HA 3.517 3.517 4.517 -1.000 RESID 31 (F): CA 62.835 62.835 58.358 4.476 RESID 31 (F): CB 40.156 40.156 37.661 2.495 RESID 32 (N): N 117.099 117.099 119.433 -2.334 RESID 32 (N): HA 4.368 4.368 4.323 0.045 RESID 32 (N): CA 57.015 57.015 56.751 0.264 RESID 32 (N): CB 38.839 38.839 38.232 0.607 RESID 33 (I): N 120.541 120.541 118.495 2.046 RESID 33 (I): HA 3.789 3.789 3.777 0.012 RESID 33 (I): CA 64.520 64.520 63.591 0.929 RESID 33 (I): CB 38.339 38.339 36.841 1.498 RESID 34 (L): N 121.099 121.099 119.502 1.597 RESID 34 (L): HA 3.858 3.858 3.581 0.277 RESID 34 (L): CA 57.819 57.819 57.956 -0.137 RESID 34 (L): CB 40.665 40.665 41.107 -0.442 RESID 35 (R): N 122.638 122.638 119.834 2.804 RESID 35 (R): HA 3.856 3.856 4.110 -0.254 RESID 35 (R): CA 59.121 59.121 59.494 -0.373 RESID 35 (R): CB 29.849 29.849 30.257 -0.408 RESID 36 (E): N 120.533 120.533 119.585 0.948 RESID 36 (E): HA 4.110 4.110 4.223 -0.113 RESID 36 (E): CA 58.210 58.210 58.691 -0.481 RESID 36 (E): CB 29.729 29.729 29.428 0.301 RESID 37 (N): N 115.321 115.321 114.826 0.495 RESID 37 (N): HA 4.838 4.838 4.924 -0.086 RESID 37 (N): CA 53.744 53.744 53.442 0.302 RESID 37 (N): CB 40.546 40.546 39.615 0.931 RESID 38 (D): N 111.921 111.921 117.944 -6.023 RESID 38 (D): HA 4.685 4.685 4.472 0.213 RESID 38 (D): CA 56.511 56.511 55.547 0.964 RESID 38 (D): CB 38.202 38.202 38.623 -0.421 RESID 39 (F): N 114.378 114.378 118.085 -3.707 RESID 39 (F): HA 4.584 4.584 4.452 0.132 RESID 39 (F): CA 59.418 59.418 57.190 2.228 RESID 39 (F): CB 38.965 38.965 39.294 -0.329 RESID 40 (E): N 115.531 115.531 118.828 -3.297 RESID 40 (E): HA 3.908 3.908 4.184 -0.276 RESID 40 (E): CA 56.255 56.255 56.333 -0.078 RESID 40 (E): CB 28.726 28.726 28.668 0.058 RESID 41 (P): HA 5.293 5.293 4.596 0.697 RESID 41 (P): CA 61.899 61.899 62.414 -0.515 RESID 41 (P): CB 33.151 33.151 32.875 0.276 RESID 42 (K): N 118.255 118.255 119.432 -1.177 RESID 42 (K): HA 4.700 4.700 4.366 0.334 RESID 42 (K): CA 55.476 55.476 55.885 -0.408 RESID 42 (K): CB 36.723 36.723 32.624 4.099 RESID 43 (F): N 122.245 122.245 119.192 3.053 RESID 43 (F): HA 5.445 5.445 4.626 0.819 RESID 43 (F): CA 57.496 57.496 56.917 0.579 RESID 43 (F): CB 41.129 41.129 37.647 3.482 RESID 44 (L): N 124.272 124.272 121.453 2.819 RESID 44 (L): HA 4.813 4.813 3.848 0.965 RESID 44 (L): CA 53.210 53.210 54.195 -0.985 RESID 44 (L): CB 44.365 44.365 40.858 3.507 RESID 45 (C): N 120.218 120.218 119.144 1.074 RESID 45 (C): HA 5.190 5.190 4.252 0.938 RESID 45 (C): CA 56.881 56.881 58.512 -1.631 RESID 45 (C): CB 30.509 30.509 27.945 2.564 RESID 46 (E): N 127.444 127.444 122.539 4.905 RESID 46 (E): HA 4.602 4.602 4.538 0.064 RESID 46 (E): CA 55.198 55.198 55.267 -0.069 RESID 46 (E): CB 32.378 32.378 29.032 3.346 RESID 47 (V): N 126.664 126.664 125.718 0.946 RESID 47 (V): HA 4.732 4.732 4.247 0.485 RESID 47 (V): CA 61.110 61.110 61.127 -0.017 RESID 47 (V): CB 33.464 33.464 33.012 0.452 RESID 48 (K): N 124.434 124.434 125.397 -0.963 RESID 48 (K): HA 4.867 4.867 4.521 0.346 RESID 48 (K): CA 54.152 54.152 55.827 -1.675 RESID 48 (K): CB 36.771 36.771 32.779 3.992 RESID 49 (L): N 124.048 124.048 124.186 -0.138 RESID 49 (L): HA 4.911 4.911 4.403 0.508 RESID 49 (L): CA 53.967 53.967 53.806 0.161 RESID 49 (L): CB 45.981 45.981 42.067 3.914 RESID 50 (A): N 130.149 130.149 122.195 7.954 RESID 50 (A): HA 5.840 5.840 4.162 1.678 RESID 50 (A): CA 49.275 49.275 53.192 -3.917 RESID 50 (A): CB 23.034 23.034 17.580 5.454 RESID 51 (F): N 115.001 115.001 121.057 -6.056 RESID 51 (F): HA 4.811 4.811 5.006 -0.195 RESID 51 (F): CA 56.735 56.735 55.378 1.357 RESID 51 (F): CB 39.262 39.262 41.580 -2.318 RESID 52 (K): N 122.139 122.139 122.172 -0.033 RESID 52 (K): HA 4.904 4.904 4.754 0.150 RESID 52 (K): CA 55.370 55.370 55.614 -0.243 RESID 52 (K): CB 34.075 34.075 33.276 0.799 RESID 53 (C): N 125.893 125.893 128.343 -2.450 RESID 53 (C): HA 4.801 4.801 4.775 0.026 RESID 53 (C): CA 58.656 58.656 57.912 0.744 RESID 53 (C): CB 28.954 28.954 28.598 0.356 RESID 54 (D): N 131.027 131.027 127.804 3.223 RESID 54 (D): HA 4.356 4.356 4.366 -0.010 RESID 54 (D): CA 55.789 55.789 55.524 0.265 RESID 54 (D): CB 39.842 39.842 40.838 -0.996 RESID 55 (G): N 104.172 104.172 105.221 -1.049 RESID 55 (G): CA 45.685 45.685 44.897 0.788 RESID 56 (E): N 120.557 120.557 122.126 -1.569 RESID 56 (E): HA 4.639 4.639 4.551 0.088 RESID 56 (E): CA 54.069 54.069 55.052 -0.983 RESID 56 (E): CB 33.498 33.498 30.498 3.000 RESID 57 (I): N 123.029 123.029 124.754 -1.725 RESID 57 (I): HA 4.356 4.356 4.563 -0.207 RESID 57 (I): CA 59.809 59.809 59.644 0.165 RESID 57 (I): CB 36.876 36.876 36.962 -0.086 RESID 58 (K): N 130.275 130.275 129.707 0.568 RESID 58 (K): HA 4.190 4.190 4.083 0.107 RESID 58 (K): CA 52.259 52.259 52.895 -0.636 RESID 58 (K): CB 33.114 33.114 32.102 1.012 RESID 59 (T): N 112.811 112.811 117.844 -5.033 RESID 59 (T): HA 5.100 5.100 4.301 0.799 RESID 59 (T): CA 60.409 60.409 61.474 -1.065 RESID 59 (T): CB 70.886 70.886 68.046 2.840 RESID 60 (F): N 121.789 121.789 125.826 -4.037 RESID 60 (F): HA 4.768 4.768 4.777 -0.009 RESID 60 (F): CA 57.623 57.623 57.226 0.397 RESID 60 (F): CB 44.138 44.138 42.663 1.474 RESID 61 (S): N 116.498 116.498 115.998 0.500 RESID 61 (S): HA 4.876 4.876 4.718 0.158 RESID 61 (S): CA 58.232 58.232 57.651 0.581 RESID 61 (S): CB 64.611 64.611 65.689 -1.078 RESID 62 (D): N 117.813 117.813 122.803 -4.990 RESID 62 (D): HA 5.076 5.076 4.885 0.191 RESID 62 (D): CA 53.246 53.246 53.683 -0.437 RESID 62 (D): CB 44.175 44.175 43.184 0.991 RESID 63 (L): N 122.385 122.385 121.554 0.831 RESID 63 (L): HA 3.823 3.823 4.318 -0.495 RESID 63 (L): CA 56.818 56.818 56.741 0.077 RESID 63 (L): CB 41.975 41.975 42.737 -0.762 RESID 64 (Q): N 121.981 121.981 119.304 2.677 RESID 64 (Q): HA 4.010 4.010 3.778 0.232 RESID 64 (Q): CA 59.379 59.379 60.116 -0.737 RESID 64 (Q): CB 27.595 27.595 28.536 -0.941 RESID 65 (S): N 118.758 118.758 114.433 4.325 RESID 65 (S): HA 4.220 4.220 4.183 0.037 RESID 65 (S): CA 62.205 62.205 60.556 1.649 RESID 65 (S): CB 62.355 62.355 62.639 -0.284 RESID 66 (L): N 125.879 125.879 123.603 2.276 RESID 66 (L): HA 3.181 3.181 3.361 -0.180 RESID 66 (L): CA 58.139 58.139 56.801 1.338 RESID 66 (L): CB 41.269 41.269 41.206 0.063 RESID 67 (R): N 121.270 121.270 119.321 1.949 RESID 67 (R): HA 3.611 3.611 3.827 -0.216 RESID 67 (R): CA 59.995 59.995 60.351 -0.356 RESID 67 (R): CB 29.825 29.825 30.058 -0.234 RESID 68 (K): N 120.624 120.624 119.275 1.349 RESID 68 (K): HA 3.951 3.951 4.030 -0.079 RESID 68 (K): CA 59.482 59.482 59.607 -0.125 RESID 68 (K): CB 32.293 32.293 32.405 -0.112 RESID 69 (F): N 122.104 122.104 120.488 1.616 RESID 69 (F): HA 4.256 4.256 4.164 0.092 RESID 69 (F): CA 61.215 61.215 60.916 0.299 RESID 69 (F): CB 40.171 40.171 38.989 1.182 RESID 70 (A): N 121.297 121.297 119.962 1.335 RESID 70 (A): HA 3.732 3.732 3.905 -0.173 RESID 70 (A): CA 54.455 54.455 54.788 -0.333 RESID 70 (A): CB 18.697 18.697 18.477 0.220 RESID 71 (S): N 109.734 109.734 113.179 -3.445 RESID 71 (S): HA 3.948 3.948 4.139 -0.191 RESID 71 (S): CA 60.995 60.995 61.879 -0.884 RESID 71 (S): CB 63.451 63.451 63.580 -0.129 RESID 72 (Q): N 118.485 118.485 115.314 3.171 RESID 72 (Q): HA 4.307 4.307 4.267 0.040 RESID 72 (Q): CA 55.144 55.144 55.495 -0.351 RESID 72 (Q): CB 29.619 29.619 28.691 0.928 RESID 73 (K): N 121.680 121.680 121.492 0.188 RESID 73 (K): HA 4.597 4.597 4.452 0.145 RESID 73 (K): CA 53.219 53.219 54.126 -0.907 RESID 73 (K): CB 33.143 33.143 33.525 -0.382 RESID 74 (S): CA 62.000 62.000 61.767 0.233 RESID 74 (S): CB 62.392 62.392 63.197 -0.805 RESID 75 (S): N 115.269 115.269 115.339 -0.070 RESID 75 (S): HA 4.299 4.299 4.377 -0.078 RESID 75 (S): CA 59.939 59.939 60.079 -0.140 RESID 75 (S): CB 62.592 62.592 63.279 -0.687 RESID 76 (M): N 119.989 119.989 119.593 0.396 RESID 76 (M): HA 4.338 4.338 4.569 -0.231 RESID 76 (M): CA 57.159 57.159 56.614 0.545 RESID 76 (M): CB 34.819 34.819 34.107 0.712 RESID 77 (K): N 121.432 121.432 120.476 0.956 RESID 77 (K): HA 3.613 3.613 4.085 -0.472 RESID 77 (K): CA 60.133 60.133 58.931 1.202 RESID 77 (K): CB 32.259 32.259 32.471 -0.212 RESID 78 (E): N 117.200 117.200 115.034 2.166 RESID 78 (E): HA 4.129 4.129 4.393 -0.264 RESID 78 (E): CA 57.530 57.530 56.274 1.256 RESID 78 (E): CB 29.525 29.525 29.689 -0.164 RESID 79 (L): N 119.315 119.315 118.142 1.173 RESID 79 (L): HA 4.024 4.024 4.332 -0.308 RESID 79 (L): CA 57.082 57.082 56.445 0.637 RESID 79 (L): CB 42.871 42.871 43.146 -0.275 RESID 80 (L): N 114.760 114.760 116.951 -2.191 RESID 80 (L): HA 4.296 4.296 4.360 -0.064 RESID 80 (L): CA 53.874 53.874 55.521 -1.647 RESID 80 (L): CB 41.708 41.708 41.378 0.330 RESID 81 (K): N 120.468 120.468 118.875 1.593 RESID 81 (K): HA 3.912 3.912 3.905 0.007 RESID 81 (K): CA 59.201 59.201 59.068 0.133 RESID 81 (K): CB 32.409 32.409 31.520 0.889 RESID 82 (D): N 118.031 118.031 119.279 -1.248 RESID 82 (D): HA 4.693 4.693 4.398 0.295 RESID 82 (D): CA 55.118 55.118 56.700 -1.581 RESID 82 (D): CB 41.445 41.445 41.340 0.104 RESID 83 (V): N 115.842 115.842 113.577 2.265 RESID 83 (V): HA 4.192 4.192 4.090 0.102 RESID 83 (V): CA 61.812 61.812 63.390 -1.578 RESID 83 (V): CB 32.753 32.753 32.345 0.408 RESID 84 (L): N 123.084 123.084 123.022 0.062 RESID 84 (L): HA 4.542 4.542 4.803 -0.261 RESID 84 (L): CA 52.038 52.038 51.984 0.054 RESID 84 (L): CB 42.140 42.140 42.633 -0.493 RESID 85 (P): HA 4.336 4.336 4.361 -0.025 RESID 85 (P): CA 62.853 62.853 63.522 -0.669 RESID 85 (P): CB 32.178 32.178 31.076 1.101 RESID 86 (Q): N 121.533 121.533 122.476 -0.943 RESID 86 (Q): HA 4.144 4.144 4.547 -0.403 RESID 86 (Q): CA 55.689 55.689 54.694 0.994 RESID 86 (Q): CB 29.618 29.618 32.296 -2.678 RESID 87 (K): N 123.688 123.688 120.000 3.688 RESID 87 (K): HA 4.246 4.246 4.379 -0.133 RESID 87 (K): CA 56.241 56.241 56.539 -0.298 RESID 87 (K): CB 33.528 33.528 33.087 0.442 N HA C CA CB H RESID 4 (M): 3.534 0.016 ----- -0.398 0.567 ----- RESID 5 (D): 2.552 -0.271 ----- 1.245 -1.188 ----- RESID 6 (E): -1.624 -0.119 ----- 1.211 1.016 ----- RESID 7 (G): -0.594 ----- ----- 0.663 ----- ----- RESID 8 (A): -1.429 -0.084 ----- 0.730 0.482 ----- RESID 9 (V): 2.026 -0.043 ----- 0.069 1.313 ----- RESID 10 (L): 7.917 -0.164 ----- -0.146 1.391 ----- RESID 11 (T): ----- 0.975 ----- -1.517 2.562 ----- RESID 12 (L): ----- -0.138 ----- -0.191 -0.871 ----- RESID 13 (A): -1.438 -0.488 ----- 0.333 -2.416 ----- RESID 14 (A): 2.479 -0.049 ----- 0.473 -0.373 ----- RESID 15 (D): -5.481 -0.172 ----- -1.425 1.070 ----- RESID 16 (L): -2.357 -0.337 ----- 0.533 -0.056 ----- RESID 17 (S): -3.021 0.042 ----- 0.602 0.713 ----- RESID 18 (S): -4.668 0.605 ----- -1.550 3.116 ----- RESID 19 (A): -6.066 0.308 ----- -1.867 3.938 ----- RESID 20 (T): -2.442 0.596 ----- -1.629 1.338 ----- RESID 21 (L): -1.806 0.006 ----- -1.581 1.636 ----- RESID 22 (D): 1.620 -0.020 ----- 1.009 -1.056 ----- RESID 23 (I): 4.088 -0.233 ----- -0.929 -1.438 ----- RESID 24 (S): 3.215 -0.026 ----- -0.539 2.034 ----- RESID 25 (K): 1.300 -0.070 ----- 2.450 -0.029 ----- RESID 26 (Q): -1.067 -0.342 ----- 3.918 -0.728 ----- RESID 27 (W): -3.051 0.141 ----- 1.204 0.839 ----- RESID 28 (S): 5.599 -0.199 ----- 3.456 0.174 ----- RESID 29 (N): 5.502 0.356 ----- 1.925 0.258 ----- RESID 30 (V): ----- ----- ----- -8.006 -1.650 ----- RESID 31 (F): 2.984 -1.000 ----- 4.476 2.495 ----- RESID 32 (N): -2.334 0.045 ----- 0.264 0.607 ----- RESID 33 (I): 2.046 0.012 ----- 0.929 1.498 ----- RESID 34 (L): 1.597 0.277 ----- -0.137 -0.442 ----- RESID 35 (R): 2.804 -0.254 ----- -0.373 -0.408 ----- RESID 36 (E): 0.948 -0.113 ----- -0.481 0.301 ----- RESID 37 (N): 0.495 -0.086 ----- 0.302 0.931 ----- RESID 38 (D): -6.023 0.213 ----- 0.964 -0.421 ----- RESID 39 (F): -3.707 0.132 ----- 2.228 -0.329 ----- RESID 40 (E): -3.297 -0.276 ----- -0.078 0.058 ----- RESID 41 (P): ----- 0.697 ----- -0.515 0.276 ----- RESID 42 (K): -1.177 0.334 ----- -0.408 4.099 ----- RESID 43 (F): 3.053 0.819 ----- 0.579 3.482 ----- RESID 44 (L): 2.819 0.965 ----- -0.985 3.507 ----- RESID 45 (C): 1.074 0.938 ----- -1.631 2.564 ----- RESID 46 (E): 4.905 0.064 ----- -0.069 3.346 ----- RESID 47 (V): 0.946 0.485 ----- -0.017 0.452 ----- RESID 48 (K): -0.963 0.346 ----- -1.675 3.992 ----- RESID 49 (L): -0.138 0.508 ----- 0.161 3.914 ----- RESID 50 (A): 7.954 1.678 ----- -3.917 5.454 ----- RESID 51 (F): -6.056 -0.195 ----- 1.357 -2.318 ----- RESID 52 (K): -0.033 0.150 ----- -0.243 0.799 ----- RESID 53 (C): -2.450 0.026 ----- 0.744 0.356 ----- RESID 54 (D): 3.223 -0.010 ----- 0.265 -0.996 ----- RESID 55 (G): -1.049 ----- ----- 0.788 ----- ----- RESID 56 (E): -1.569 0.088 ----- -0.983 3.000 ----- RESID 57 (I): -1.725 -0.207 ----- 0.165 -0.086 ----- RESID 58 (K): 0.568 0.107 ----- -0.636 1.012 ----- RESID 59 (T): -5.033 0.799 ----- -1.065 2.840 ----- RESID 60 (F): -4.037 -0.009 ----- 0.397 1.474 ----- RESID 61 (S): 0.500 0.158 ----- 0.581 -1.078 ----- RESID 62 (D): -4.990 0.191 ----- -0.437 0.991 ----- RESID 63 (L): 0.831 -0.495 ----- 0.077 -0.762 ----- RESID 64 (Q): 2.677 0.232 ----- -0.737 -0.941 ----- RESID 65 (S): 4.325 0.037 ----- 1.649 -0.284 ----- RESID 66 (L): 2.276 -0.180 ----- 1.338 0.063 ----- RESID 67 (R): 1.949 -0.216 ----- -0.356 -0.234 ----- RESID 68 (K): 1.349 -0.079 ----- -0.125 -0.112 ----- RESID 69 (F): 1.616 0.092 ----- 0.299 1.182 ----- RESID 70 (A): 1.335 -0.173 ----- -0.333 0.220 ----- RESID 71 (S): -3.445 -0.191 ----- -0.884 -0.129 ----- RESID 72 (Q): 3.171 0.040 ----- -0.351 0.928 ----- RESID 73 (K): 0.188 0.145 ----- -0.907 -0.382 ----- RESID 74 (S): ----- ----- ----- 0.233 -0.805 ----- RESID 75 (S): -0.070 -0.078 ----- -0.140 -0.687 ----- RESID 76 (M): 0.396 -0.231 ----- 0.545 0.712 ----- RESID 77 (K): 0.956 -0.472 ----- 1.202 -0.212 ----- RESID 78 (E): 2.166 -0.264 ----- 1.256 -0.164 ----- RESID 79 (L): 1.173 -0.308 ----- 0.637 -0.275 ----- RESID 80 (L): -2.191 -0.064 ----- -1.647 0.330 ----- RESID 81 (K): 1.593 0.007 ----- 0.133 0.889 ----- RESID 82 (D): -1.248 0.295 ----- -1.581 0.104 ----- RESID 83 (V): 2.265 0.102 ----- -1.578 0.408 ----- RESID 84 (L): 0.062 -0.261 ----- 0.054 -0.493 ----- RESID 85 (P): ----- -0.025 ----- -0.669 1.101 ----- RESID 86 (Q): -0.943 -0.403 ----- 0.994 -2.678 ----- RESID 87 (K): 3.688 -0.133 ----- -0.298 0.442 ----- DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 78 Average Difference: -0.260 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 83 Average Difference: -0.046 +/- 0.392 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: 1.551 ppm Count: 85 Average Difference: -0.013 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 83 Average Difference: -0.614 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.572 -0.321 RESID 3 (L): CA 55.335 55.335 54.713 0.622 RESID 3 (L): CB 42.301 42.301 42.221 0.080 RESID 4 (M): N 121.761 121.761 122.147 -0.386 RESID 4 (M): HA 4.422 4.422 4.643 -0.221 RESID 4 (M): CA 55.404 55.404 54.890 0.514 RESID 4 (M): CB 33.059 33.059 30.487 2.572 RESID 5 (D): N 122.449 122.449 121.396 1.053 RESID 5 (D): HA 4.579 4.579 4.733 -0.154 RESID 5 (D): CA 54.696 54.696 53.933 0.763 RESID 5 (D): CB 41.307 41.307 43.163 -1.856 RESID 6 (E): N 121.856 121.856 122.105 -0.249 RESID 6 (E): HA 4.274 4.274 4.571 -0.297 RESID 6 (E): CA 56.907 56.907 55.222 1.685 RESID 6 (E): CB 30.047 30.047 30.998 -0.951 RESID 7 (G): N 110.268 110.268 108.073 2.195 RESID 7 (G): CA 45.538 45.538 44.873 0.665 RESID 8 (A): N 123.141 123.141 128.097 -4.956 RESID 8 (A): HA 4.523 4.523 4.521 0.002 RESID 8 (A): CA 51.850 51.850 51.727 0.123 RESID 8 (A): CB 20.732 20.732 18.549 2.183 RESID 9 (V): N 120.521 120.521 123.460 -2.939 RESID 9 (V): HA 4.219 4.219 4.365 -0.146 RESID 9 (V): CA 61.901 61.901 61.229 0.672 RESID 9 (V): CB 33.936 33.936 33.567 0.369 RESID 10 (L): N 128.790 128.790 124.375 4.415 RESID 10 (L): HA 4.659 4.659 4.331 0.328 RESID 10 (L): CA 54.202 54.202 55.109 -0.907 RESID 10 (L): CB 43.815 43.815 42.060 1.755 RESID 11 (T): HA 5.349 5.349 4.582 0.767 RESID 11 (T): CA 60.386 60.386 61.820 -1.434 RESID 11 (T): CB 72.001 72.001 70.189 1.812 RESID 12 (L): HA 4.461 4.461 4.601 -0.140 RESID 12 (L): CA 54.421 54.421 54.109 0.312 RESID 12 (L): CB 43.433 43.433 43.842 -0.409 RESID 13 (A): N 125.942 125.942 127.241 -1.299 RESID 13 (A): HA 4.311 4.311 4.528 -0.217 RESID 13 (A): CA 51.973 51.973 50.990 0.983 RESID 13 (A): CB 20.258 20.258 20.498 -0.240 RESID 14 (A): N 125.619 125.619 124.197 1.422 RESID 14 (A): HA 4.121 4.121 4.252 -0.131 RESID 14 (A): CA 54.677 54.677 51.754 2.923 RESID 14 (A): CB 18.366 18.366 18.047 0.320 RESID 15 (D): N 114.584 114.584 121.596 -7.012 RESID 15 (D): HA 4.482 4.482 4.114 0.368 RESID 15 (D): CA 52.858 52.858 56.557 -3.699 RESID 15 (D): CB 40.064 40.064 39.055 1.009 RESID 16 (L): N 115.700 115.700 120.247 -4.547 RESID 16 (L): HA 3.667 3.667 4.380 -0.713 RESID 16 (L): CA 56.389 56.389 56.338 0.051 RESID 16 (L): CB 40.261 40.261 42.127 -1.866 RESID 17 (S): N 112.160 112.160 112.318 -0.158 RESID 17 (S): HA 4.389 4.389 4.520 -0.131 RESID 17 (S): CA 59.732 59.732 59.073 0.659 RESID 17 (S): CB 64.092 64.092 64.448 -0.356 RESID 18 (S): N 114.973 114.973 116.538 -1.565 RESID 18 (S): HA 5.024 5.024 4.487 0.537 RESID 18 (S): CA 56.996 56.996 59.163 -2.167 RESID 18 (S): CB 65.549 65.549 63.683 1.866 RESID 19 (A): N 122.800 122.800 123.684 -0.884 RESID 19 (A): HA 4.993 4.993 4.627 0.366 RESID 19 (A): CA 50.637 50.637 51.886 -1.249 RESID 19 (A): CB 23.521 23.521 21.068 2.453 RESID 20 (T): N 115.578 115.578 115.106 0.472 RESID 20 (T): HA 5.016 5.016 4.535 0.481 RESID 20 (T): CA 61.219 61.219 61.165 0.054 RESID 20 (T): CB 71.159 71.159 70.159 1.000 RESID 21 (L): N 126.796 126.796 124.879 1.917 RESID 21 (L): HA 4.721 4.721 4.410 0.311 RESID 21 (L): CA 53.679 53.679 54.623 -0.944 RESID 21 (L): CB 44.900 44.900 42.240 2.660 RESID 22 (D): N 124.700 124.700 120.945 3.755 RESID 22 (D): HA 4.757 4.757 4.412 0.345 RESID 22 (D): CA 54.017 54.017 54.401 -0.384 RESID 22 (D): CB 41.983 41.983 41.322 0.661 RESID 23 (I): N 124.629 124.629 124.866 -0.237 RESID 23 (I): HA 4.031 4.031 4.273 -0.242 RESID 23 (I): CA 59.629 59.629 61.504 -1.875 RESID 23 (I): CB 38.062 38.062 38.688 -0.626 RESID 24 (S): N 125.361 125.361 122.698 2.663 RESID 24 (S): HA 4.398 4.398 4.597 -0.199 RESID 24 (S): CA 58.184 58.184 57.391 0.793 RESID 24 (S): CB 64.557 64.557 64.211 0.346 RESID 25 (K): N 124.630 124.630 119.743 4.887 RESID 25 (K): HA 4.181 4.181 4.105 0.076 RESID 25 (K): CA 58.427 58.427 56.260 2.167 RESID 25 (K): CB 32.042 32.042 33.268 -1.226 RESID 26 (Q): N 117.379 117.379 119.680 -2.301 RESID 26 (Q): HA 4.066 4.066 4.296 -0.230 RESID 26 (Q): CA 59.321 59.321 54.515 4.806 RESID 26 (Q): CB 28.773 28.773 27.757 1.016 RESID 27 (W): N 118.412 118.412 126.115 -7.703 RESID 27 (W): HA 4.561 4.561 4.706 -0.145 RESID 27 (W): CA 60.228 60.228 57.615 2.613 RESID 27 (W): CB 30.121 30.121 29.689 0.432 RESID 28 (S): N 117.604 117.604 113.992 3.612 RESID 28 (S): HA 4.009 4.009 4.715 -0.706 RESID 28 (S): CA 62.130 62.130 57.581 4.549 RESID 28 (S): CB 62.273 62.273 64.105 -1.832 RESID 29 (N): N 121.383 121.383 119.969 1.414 RESID 29 (N): HA 4.595 4.595 4.558 0.037 RESID 29 (N): CA 55.824 55.824 53.514 2.310 RESID 29 (N): CB 38.163 38.163 38.739 -0.576 RESID 30 (V): CA 56.222 56.222 63.567 -7.345 RESID 30 (V): CB 29.494 29.494 31.860 -2.366 RESID 31 (F): N 121.135 121.135 119.631 1.504 RESID 31 (F): HA 3.517 3.517 4.004 -0.487 RESID 31 (F): CA 62.835 62.835 59.503 3.332 RESID 31 (F): CB 40.156 40.156 36.248 3.908 RESID 32 (N): N 117.099 117.099 119.116 -2.017 RESID 32 (N): HA 4.368 4.368 4.342 0.026 RESID 32 (N): CA 57.015 57.015 56.118 0.897 RESID 32 (N): CB 38.839 38.839 38.575 0.264 RESID 33 (I): N 120.541 120.541 118.824 1.717 RESID 33 (I): HA 3.789 3.789 3.820 -0.031 RESID 33 (I): CA 64.520 64.520 63.793 0.727 RESID 33 (I): CB 38.339 38.339 37.019 1.321 RESID 34 (L): N 121.099 121.099 118.676 2.423 RESID 34 (L): HA 3.858 3.858 4.365 -0.507 RESID 34 (L): CA 57.819 57.819 57.081 0.738 RESID 34 (L): CB 40.665 40.665 41.199 -0.534 RESID 35 (R): N 122.638 122.638 119.162 3.476 RESID 35 (R): HA 3.856 3.856 4.226 -0.370 RESID 35 (R): CA 59.121 59.121 58.749 0.372 RESID 35 (R): CB 29.849 29.849 30.357 -0.508 RESID 36 (E): N 120.533 120.533 119.518 1.015 RESID 36 (E): HA 4.110 4.110 4.199 -0.089 RESID 36 (E): CA 58.210 58.210 58.315 -0.105 RESID 36 (E): CB 29.729 29.729 29.672 0.056 RESID 37 (N): N 115.321 115.321 115.168 0.153 RESID 37 (N): HA 4.838 4.838 4.755 0.083 RESID 37 (N): CA 53.744 53.744 52.703 1.042 RESID 37 (N): CB 40.546 40.546 38.634 1.912 RESID 38 (D): N 111.921 111.921 118.342 -6.421 RESID 38 (D): HA 4.685 4.685 4.570 0.115 RESID 38 (D): CA 56.511 56.511 54.928 1.583 RESID 38 (D): CB 38.202 38.202 39.416 -1.214 RESID 39 (F): N 114.378 114.378 119.824 -5.446 RESID 39 (F): HA 4.584 4.584 4.527 0.057 RESID 39 (F): CA 59.418 59.418 57.447 1.972 RESID 39 (F): CB 38.965 38.965 39.209 -0.244 RESID 40 (E): N 115.531 115.531 118.742 -3.211 RESID 40 (E): HA 3.908 3.908 4.230 -0.322 RESID 40 (E): CA 56.255 56.255 56.259 -0.004 RESID 40 (E): CB 28.726 28.726 28.316 0.410 RESID 41 (P): HA 5.293 5.293 4.507 0.786 RESID 41 (P): CA 61.899 61.899 62.511 -0.612 RESID 41 (P): CB 33.151 33.151 32.305 0.846 RESID 42 (K): N 118.255 118.255 120.347 -2.092 RESID 42 (K): HA 4.700 4.700 4.502 0.198 RESID 42 (K): CA 55.476 55.476 55.532 -0.056 RESID 42 (K): CB 36.723 36.723 33.916 2.807 RESID 43 (F): N 122.245 122.245 122.010 0.235 RESID 43 (F): HA 5.445 5.445 4.542 0.903 RESID 43 (F): CA 57.496 57.496 58.274 -0.778 RESID 43 (F): CB 41.129 41.129 39.693 1.436 RESID 44 (L): N 124.272 124.272 124.692 -0.420 RESID 44 (L): HA 4.813 4.813 4.533 0.280 RESID 44 (L): CA 53.210 53.210 54.814 -1.604 RESID 44 (L): CB 44.365 44.365 42.212 2.153 RESID 45 (C): N 120.218 120.218 118.585 1.633 RESID 45 (C): HA 5.190 5.190 4.374 0.816 RESID 45 (C): CA 56.881 56.881 58.995 -2.114 RESID 45 (C): CB 30.509 30.509 27.084 3.425 RESID 46 (E): N 127.444 127.444 121.614 5.830 RESID 46 (E): HA 4.602 4.602 4.381 0.221 RESID 46 (E): CA 55.198 55.198 56.424 -1.226 RESID 46 (E): CB 32.378 32.378 29.202 3.176 RESID 47 (V): N 126.664 126.664 123.256 3.408 RESID 47 (V): HA 4.732 4.732 4.296 0.436 RESID 47 (V): CA 61.110 61.110 61.366 -0.256 RESID 47 (V): CB 33.464 33.464 32.894 0.570 RESID 48 (K): N 124.434 124.434 119.485 4.949 RESID 48 (K): HA 4.867 4.867 4.566 0.301 RESID 48 (K): CA 54.152 54.152 55.393 -1.241 RESID 48 (K): CB 36.771 36.771 32.929 3.842 RESID 49 (L): N 124.048 124.048 127.081 -3.033 RESID 49 (L): HA 4.911 4.911 4.475 0.436 RESID 49 (L): CA 53.967 53.967 53.958 0.009 RESID 49 (L): CB 45.981 45.981 42.043 3.938 RESID 50 (A): N 130.149 130.149 129.358 0.791 RESID 50 (A): HA 5.840 5.840 4.630 1.210 RESID 50 (A): CA 49.275 49.275 50.510 -1.235 RESID 50 (A): CB 23.034 23.034 18.038 4.996 RESID 51 (F): N 115.001 115.001 121.387 -6.386 RESID 51 (F): HA 4.811 4.811 4.962 -0.151 RESID 51 (F): CA 56.735 56.735 55.075 1.660 RESID 51 (F): CB 39.262 39.262 40.476 -1.214 RESID 52 (K): N 122.139 122.139 122.267 -0.128 RESID 52 (K): HA 4.904 4.904 4.600 0.304 RESID 52 (K): CA 55.370 55.370 55.767 -0.397 RESID 52 (K): CB 34.075 34.075 32.043 2.032 RESID 53 (C): N 125.893 125.893 128.036 -2.143 RESID 53 (C): HA 4.801 4.801 4.755 0.046 RESID 53 (C): CA 58.656 58.656 57.886 0.770 RESID 53 (C): CB 28.954 28.954 29.412 -0.458 RESID 54 (D): N 131.027 131.027 127.636 3.391 RESID 54 (D): HA 4.356 4.356 4.376 -0.020 RESID 54 (D): CA 55.789 55.789 55.600 0.189 RESID 54 (D): CB 39.842 39.842 40.906 -1.064 RESID 55 (G): N 104.172 104.172 104.926 -0.754 RESID 55 (G): CA 45.685 45.685 44.880 0.805 RESID 56 (E): N 120.557 120.557 120.221 0.336 RESID 56 (E): HA 4.639 4.639 4.749 -0.110 RESID 56 (E): CA 54.069 54.069 54.147 -0.078 RESID 56 (E): CB 33.498 33.498 31.958 1.540 RESID 57 (I): N 123.029 123.029 123.070 -0.041 RESID 57 (I): HA 4.356 4.356 4.417 -0.061 RESID 57 (I): CA 59.809 59.809 60.370 -0.561 RESID 57 (I): CB 36.876 36.876 37.112 -0.236 RESID 58 (K): N 130.275 130.275 129.607 0.668 RESID 58 (K): HA 4.190 4.190 4.491 -0.301 RESID 58 (K): CA 52.259 52.259 53.185 -0.926 RESID 58 (K): CB 33.114 33.114 33.150 -0.036 RESID 59 (T): N 112.811 112.811 117.186 -4.375 RESID 59 (T): HA 5.100 5.100 4.515 0.585 RESID 59 (T): CA 60.409 60.409 61.802 -1.393 RESID 59 (T): CB 70.886 70.886 67.996 2.890 RESID 60 (F): N 121.789 121.789 126.248 -4.459 RESID 60 (F): HA 4.768 4.768 4.841 -0.073 RESID 60 (F): CA 57.623 57.623 57.439 0.184 RESID 60 (F): CB 44.138 44.138 43.544 0.594 RESID 61 (S): N 116.498 116.498 115.000 1.498 RESID 61 (S): HA 4.876 4.876 4.580 0.296 RESID 61 (S): CA 58.232 58.232 58.565 -0.333 RESID 61 (S): CB 64.611 64.611 64.228 0.383 RESID 62 (D): N 117.813 117.813 121.638 -3.825 RESID 62 (D): HA 5.076 5.076 4.957 0.119 RESID 62 (D): CA 53.246 53.246 53.506 -0.260 RESID 62 (D): CB 44.175 44.175 42.955 1.220 RESID 63 (L): N 122.385 122.385 125.990 -3.605 RESID 63 (L): HA 3.823 3.823 4.058 -0.235 RESID 63 (L): CA 56.818 56.818 57.844 -1.026 RESID 63 (L): CB 41.975 41.975 42.470 -0.495 RESID 64 (Q): N 121.981 121.981 119.117 2.864 RESID 64 (Q): HA 4.010 4.010 4.115 -0.105 RESID 64 (Q): CA 59.379 59.379 59.571 -0.192 RESID 64 (Q): CB 27.595 27.595 28.240 -0.645 RESID 65 (S): N 118.758 118.758 114.918 3.840 RESID 65 (S): HA 4.220 4.220 4.312 -0.092 RESID 65 (S): CA 62.205 62.205 61.153 1.052 RESID 65 (S): CB 62.355 62.355 62.911 -0.556 RESID 66 (L): N 125.879 125.879 123.376 2.503 RESID 66 (L): HA 3.181 3.181 4.198 -1.017 RESID 66 (L): CA 58.139 58.139 57.236 0.903 RESID 66 (L): CB 41.269 41.269 41.632 -0.363 RESID 67 (R): N 121.270 121.270 119.369 1.901 RESID 67 (R): HA 3.611 3.611 3.954 -0.343 RESID 67 (R): CA 59.995 59.995 60.245 -0.250 RESID 67 (R): CB 29.825 29.825 30.034 -0.209 RESID 68 (K): N 120.624 120.624 118.279 2.345 RESID 68 (K): HA 3.951 3.951 4.087 -0.136 RESID 68 (K): CA 59.482 59.482 59.263 0.219 RESID 68 (K): CB 32.293 32.293 32.367 -0.074 RESID 69 (F): N 122.104 122.104 119.967 2.137 RESID 69 (F): HA 4.256 4.256 4.302 -0.046 RESID 69 (F): CA 61.215 61.215 60.796 0.419 RESID 69 (F): CB 40.171 40.171 39.536 0.635 RESID 70 (A): N 121.297 121.297 121.390 -0.093 RESID 70 (A): HA 3.732 3.732 4.082 -0.350 RESID 70 (A): CA 54.455 54.455 54.791 -0.336 RESID 70 (A): CB 18.697 18.697 17.957 0.740 RESID 71 (S): N 109.734 109.734 112.542 -2.808 RESID 71 (S): HA 3.948 3.948 4.204 -0.256 RESID 71 (S): CA 60.995 60.995 60.467 0.528 RESID 71 (S): CB 63.451 63.451 62.979 0.472 RESID 72 (Q): N 118.485 118.485 116.689 1.796 RESID 72 (Q): HA 4.307 4.307 4.351 -0.044 RESID 72 (Q): CA 55.144 55.144 55.692 -0.548 RESID 72 (Q): CB 29.619 29.619 29.202 0.417 RESID 73 (K): N 121.680 121.680 122.313 -0.633 RESID 73 (K): HA 4.597 4.597 4.487 0.110 RESID 73 (K): CA 53.219 53.219 54.068 -0.849 RESID 73 (K): CB 33.143 33.143 32.924 0.219 RESID 74 (S): CA 62.000 62.000 61.728 0.272 RESID 74 (S): CB 62.392 62.392 63.105 -0.713 RESID 75 (S): N 115.269 115.269 115.635 -0.366 RESID 75 (S): HA 4.299 4.299 4.357 -0.058 RESID 75 (S): CA 59.939 59.939 59.725 0.214 RESID 75 (S): CB 62.592 62.592 63.170 -0.578 RESID 76 (M): N 119.989 119.989 122.283 -2.294 RESID 76 (M): HA 4.338 4.338 4.280 0.058 RESID 76 (M): CA 57.159 57.159 58.245 -1.086 RESID 76 (M): CB 34.819 34.819 32.260 2.559 RESID 77 (K): N 121.432 121.432 120.257 1.175 RESID 77 (K): HA 3.613 3.613 3.953 -0.340 RESID 77 (K): CA 60.133 60.133 59.985 0.148 RESID 77 (K): CB 32.259 32.259 32.358 -0.100 RESID 78 (E): N 117.200 117.200 117.128 0.072 RESID 78 (E): HA 4.129 4.129 4.264 -0.135 RESID 78 (E): CA 57.530 57.530 57.575 -0.045 RESID 78 (E): CB 29.525 29.525 29.352 0.173 RESID 79 (L): N 119.315 119.315 119.734 -0.419 RESID 79 (L): HA 4.024 4.024 4.226 -0.202 RESID 79 (L): CA 57.082 57.082 57.119 -0.037 RESID 79 (L): CB 42.871 42.871 42.133 0.738 RESID 80 (L): N 114.760 114.760 119.156 -4.396 RESID 80 (L): HA 4.296 4.296 4.150 0.146 RESID 80 (L): CA 53.874 53.874 56.503 -2.629 RESID 80 (L): CB 41.708 41.708 40.917 0.791 RESID 81 (K): N 120.468 120.468 117.058 3.410 RESID 81 (K): HA 3.912 3.912 4.155 -0.243 RESID 81 (K): CA 59.201 59.201 58.709 0.492 RESID 81 (K): CB 32.409 32.409 31.541 0.868 RESID 82 (D): N 118.031 118.031 118.808 -0.777 RESID 82 (D): HA 4.693 4.693 4.527 0.166 RESID 82 (D): CA 55.118 55.118 56.492 -1.374 RESID 82 (D): CB 41.445 41.445 41.987 -0.542 RESID 83 (V): N 115.842 115.842 114.912 0.930 RESID 83 (V): HA 4.192 4.192 4.288 -0.096 RESID 83 (V): CA 61.812 61.812 62.253 -0.441 RESID 83 (V): CB 32.753 32.753 33.036 -0.283 RESID 84 (L): N 123.084 123.084 122.983 0.101 RESID 84 (L): HA 4.542 4.542 4.962 -0.420 RESID 84 (L): CA 52.038 52.038 51.490 0.548 RESID 84 (L): CB 42.140 42.140 45.340 -3.200 RESID 85 (P): HA 4.336 4.336 4.439 -0.103 RESID 85 (P): CA 62.853 62.853 63.598 -0.745 RESID 85 (P): CB 32.178 32.178 31.444 0.734 RESID 86 (Q): N 121.533 121.533 124.324 -2.791 RESID 86 (Q): HA 4.144 4.144 4.535 -0.391 RESID 86 (Q): CA 55.689 55.689 54.441 1.248 RESID 86 (Q): CB 29.618 29.618 30.213 -0.595 RESID 87 (K): N 123.688 123.688 121.436 2.252 RESID 87 (K): HA 4.246 4.246 4.199 0.047 RESID 87 (K): CA 56.241 56.241 57.800 -1.558 RESID 87 (K): CB 33.528 33.528 32.259 1.269 N HA C CA CB H RESID 4 (M): -0.386 -0.221 ----- 0.514 2.572 ----- RESID 5 (D): 1.053 -0.154 ----- 0.763 -1.856 ----- RESID 6 (E): -0.249 -0.297 ----- 1.685 -0.951 ----- RESID 7 (G): 2.195 ----- ----- 0.665 ----- ----- RESID 8 (A): -4.956 0.002 ----- 0.123 2.183 ----- RESID 9 (V): -2.939 -0.146 ----- 0.672 0.369 ----- RESID 10 (L): 4.415 0.328 ----- -0.907 1.755 ----- RESID 11 (T): ----- 0.767 ----- -1.434 1.812 ----- RESID 12 (L): ----- -0.140 ----- 0.312 -0.409 ----- RESID 13 (A): -1.299 -0.217 ----- 0.983 -0.240 ----- RESID 14 (A): 1.422 -0.131 ----- 2.923 0.320 ----- RESID 15 (D): -7.012 0.368 ----- -3.699 1.009 ----- RESID 16 (L): -4.547 -0.713 ----- 0.051 -1.866 ----- RESID 17 (S): -0.158 -0.131 ----- 0.659 -0.356 ----- RESID 18 (S): -1.565 0.537 ----- -2.167 1.866 ----- RESID 19 (A): -0.884 0.366 ----- -1.249 2.453 ----- RESID 20 (T): 0.472 0.481 ----- 0.054 1.000 ----- RESID 21 (L): 1.917 0.311 ----- -0.944 2.660 ----- RESID 22 (D): 3.755 0.345 ----- -0.384 0.661 ----- RESID 23 (I): -0.237 -0.242 ----- -1.875 -0.626 ----- RESID 24 (S): 2.663 -0.199 ----- 0.793 0.346 ----- RESID 25 (K): 4.887 0.076 ----- 2.167 -1.226 ----- RESID 26 (Q): -2.301 -0.230 ----- 4.806 1.016 ----- RESID 27 (W): -7.703 -0.145 ----- 2.613 0.432 ----- RESID 28 (S): 3.612 -0.706 ----- 4.549 -1.832 ----- RESID 29 (N): 1.414 0.037 ----- 2.310 -0.576 ----- RESID 30 (V): ----- ----- ----- -7.345 -2.366 ----- RESID 31 (F): 1.504 -0.487 ----- 3.332 3.908 ----- RESID 32 (N): -2.017 0.026 ----- 0.897 0.264 ----- RESID 33 (I): 1.717 -0.031 ----- 0.727 1.321 ----- RESID 34 (L): 2.423 -0.507 ----- 0.738 -0.534 ----- RESID 35 (R): 3.476 -0.370 ----- 0.372 -0.508 ----- RESID 36 (E): 1.015 -0.089 ----- -0.105 0.056 ----- RESID 37 (N): 0.153 0.083 ----- 1.042 1.912 ----- RESID 38 (D): -6.421 0.115 ----- 1.583 -1.214 ----- RESID 39 (F): -5.446 0.057 ----- 1.972 -0.244 ----- RESID 40 (E): -3.211 -0.322 ----- -0.004 0.410 ----- RESID 41 (P): ----- 0.786 ----- -0.612 0.846 ----- RESID 42 (K): -2.092 0.198 ----- -0.056 2.807 ----- RESID 43 (F): 0.235 0.903 ----- -0.778 1.436 ----- RESID 44 (L): -0.420 0.280 ----- -1.604 2.153 ----- RESID 45 (C): 1.633 0.816 ----- -2.114 3.425 ----- RESID 46 (E): 5.830 0.221 ----- -1.226 3.176 ----- RESID 47 (V): 3.408 0.436 ----- -0.256 0.570 ----- RESID 48 (K): 4.949 0.301 ----- -1.241 3.842 ----- RESID 49 (L): -3.033 0.436 ----- 0.009 3.938 ----- RESID 50 (A): 0.791 1.210 ----- -1.235 4.996 ----- RESID 51 (F): -6.386 -0.151 ----- 1.660 -1.214 ----- RESID 52 (K): -0.128 0.304 ----- -0.397 2.032 ----- RESID 53 (C): -2.143 0.046 ----- 0.770 -0.458 ----- RESID 54 (D): 3.391 -0.020 ----- 0.189 -1.064 ----- RESID 55 (G): -0.754 ----- ----- 0.805 ----- ----- RESID 56 (E): 0.336 -0.110 ----- -0.078 1.540 ----- RESID 57 (I): -0.041 -0.061 ----- -0.561 -0.236 ----- RESID 58 (K): 0.668 -0.301 ----- -0.926 -0.036 ----- RESID 59 (T): -4.375 0.585 ----- -1.393 2.890 ----- RESID 60 (F): -4.459 -0.073 ----- 0.184 0.594 ----- RESID 61 (S): 1.498 0.296 ----- -0.333 0.383 ----- RESID 62 (D): -3.825 0.119 ----- -0.260 1.220 ----- RESID 63 (L): -3.605 -0.235 ----- -1.026 -0.495 ----- RESID 64 (Q): 2.864 -0.105 ----- -0.192 -0.645 ----- RESID 65 (S): 3.840 -0.092 ----- 1.052 -0.556 ----- RESID 66 (L): 2.503 -1.017 ----- 0.903 -0.363 ----- RESID 67 (R): 1.901 -0.343 ----- -0.250 -0.209 ----- RESID 68 (K): 2.345 -0.136 ----- 0.219 -0.074 ----- RESID 69 (F): 2.137 -0.046 ----- 0.419 0.635 ----- RESID 70 (A): -0.093 -0.350 ----- -0.336 0.740 ----- RESID 71 (S): -2.808 -0.256 ----- 0.528 0.472 ----- RESID 72 (Q): 1.796 -0.044 ----- -0.548 0.417 ----- RESID 73 (K): -0.633 0.110 ----- -0.849 0.219 ----- RESID 74 (S): ----- ----- ----- 0.272 -0.713 ----- RESID 75 (S): -0.366 -0.058 ----- 0.214 -0.578 ----- RESID 76 (M): -2.294 0.058 ----- -1.086 2.559 ----- RESID 77 (K): 1.175 -0.340 ----- 0.148 -0.100 ----- RESID 78 (E): 0.072 -0.135 ----- -0.045 0.173 ----- RESID 79 (L): -0.419 -0.202 ----- -0.037 0.738 ----- RESID 80 (L): -4.396 0.146 ----- -2.629 0.791 ----- RESID 81 (K): 3.410 -0.243 ----- 0.492 0.868 ----- RESID 82 (D): -0.777 0.166 ----- -1.374 -0.542 ----- RESID 83 (V): 0.930 -0.096 ----- -0.441 -0.283 ----- RESID 84 (L): 0.101 -0.420 ----- 0.548 -3.200 ----- RESID 85 (P): ----- -0.103 ----- -0.745 0.734 ----- RESID 86 (Q): -2.791 -0.391 ----- 1.248 -0.595 ----- RESID 87 (K): 2.252 0.047 ----- -1.558 1.269 ----- DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 78 Average Difference: 0.141 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 83 Average Difference: 0.000 +/- 0.367 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: 1.603 ppm Count: 85 Average Difference: -0.039 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 1.621 ppm Count: 83 Average Difference: -0.575 +/- 1.525 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.609 -0.358 RESID 3 (L): CA 55.335 55.335 53.925 1.411 RESID 3 (L): CB 42.301 42.301 44.174 -1.873 RESID 4 (M): N 121.761 121.761 119.688 2.073 RESID 4 (M): HA 4.422 4.422 4.715 -0.293 RESID 4 (M): CA 55.404 55.404 54.765 0.639 RESID 4 (M): CB 33.059 33.059 32.992 0.067 RESID 5 (D): N 122.449 122.449 122.800 -0.351 RESID 5 (D): HA 4.579 4.579 4.538 0.041 RESID 5 (D): CA 54.696 54.696 55.306 -0.610 RESID 5 (D): CB 41.307 41.307 41.096 0.210 RESID 6 (E): N 121.856 121.856 124.862 -3.006 RESID 6 (E): HA 4.274 4.274 4.528 -0.254 RESID 6 (E): CA 56.907 56.907 55.969 0.938 RESID 6 (E): CB 30.047 30.047 28.662 1.385 RESID 7 (G): N 110.268 110.268 111.828 -1.560 RESID 7 (G): CA 45.538 45.538 44.782 0.756 RESID 8 (A): N 123.141 123.141 120.733 2.408 RESID 8 (A): HA 4.523 4.523 4.923 -0.400 RESID 8 (A): CA 51.850 51.850 51.364 0.486 RESID 8 (A): CB 20.732 20.732 20.208 0.524 RESID 9 (V): N 120.521 120.521 117.060 3.461 RESID 9 (V): HA 4.219 4.219 4.594 -0.375 RESID 9 (V): CA 61.901 61.901 60.755 1.146 RESID 9 (V): CB 33.936 33.936 32.507 1.429 RESID 10 (L): N 128.790 128.790 122.068 6.722 RESID 10 (L): HA 4.659 4.659 4.336 0.323 RESID 10 (L): CA 54.202 54.202 55.192 -0.990 RESID 10 (L): CB 43.815 43.815 39.767 4.048 RESID 11 (T): HA 5.349 5.349 4.477 0.872 RESID 11 (T): CA 60.386 60.386 62.097 -1.711 RESID 11 (T): CB 72.001 72.001 68.746 3.255 RESID 12 (L): HA 4.461 4.461 4.869 -0.408 RESID 12 (L): CA 54.421 54.421 53.700 0.721 RESID 12 (L): CB 43.433 43.433 43.361 0.072 RESID 13 (A): N 125.942 125.942 127.756 -1.814 RESID 13 (A): HA 4.311 4.311 4.441 -0.130 RESID 13 (A): CA 51.973 51.973 51.698 0.275 RESID 13 (A): CB 20.258 20.258 19.831 0.426 RESID 14 (A): N 125.619 125.619 122.205 3.414 RESID 14 (A): HA 4.121 4.121 4.000 0.121 RESID 14 (A): CA 54.677 54.677 54.864 -0.187 RESID 14 (A): CB 18.366 18.366 18.447 -0.081 RESID 15 (D): N 114.584 114.584 117.820 -3.236 RESID 15 (D): HA 4.482 4.482 4.553 -0.071 RESID 15 (D): CA 52.858 52.858 55.421 -2.563 RESID 15 (D): CB 40.064 40.064 41.287 -1.223 RESID 16 (L): N 115.700 115.700 117.240 -1.540 RESID 16 (L): HA 3.667 3.667 4.582 -0.915 RESID 16 (L): CA 56.389 56.389 54.176 2.213 RESID 16 (L): CB 40.261 40.261 44.904 -4.643 RESID 17 (S): N 112.160 112.160 117.666 -5.506 RESID 17 (S): HA 4.389 4.389 4.456 -0.067 RESID 17 (S): CA 59.732 59.732 59.168 0.564 RESID 17 (S): CB 64.092 64.092 61.826 2.266 RESID 18 (S): N 114.973 114.973 117.987 -3.014 RESID 18 (S): HA 5.024 5.024 4.631 0.393 RESID 18 (S): CA 56.996 56.996 57.910 -0.914 RESID 18 (S): CB 65.549 65.549 63.729 1.820 RESID 19 (A): N 122.800 122.800 128.031 -5.231 RESID 19 (A): HA 4.993 4.993 4.589 0.404 RESID 19 (A): CA 50.637 50.637 51.682 -1.045 RESID 19 (A): CB 23.521 23.521 20.426 3.095 RESID 20 (T): N 115.578 115.578 117.138 -1.560 RESID 20 (T): HA 5.016 5.016 4.320 0.696 RESID 20 (T): CA 61.219 61.219 62.116 -0.897 RESID 20 (T): CB 71.159 71.159 69.136 2.022 RESID 21 (L): N 126.796 126.796 125.578 1.218 RESID 21 (L): HA 4.721 4.721 4.248 0.473 RESID 21 (L): CA 53.679 53.679 55.679 -2.000 RESID 21 (L): CB 44.900 44.900 41.129 3.771 RESID 22 (D): N 124.700 124.700 126.079 -1.379 RESID 22 (D): HA 4.757 4.757 4.635 0.122 RESID 22 (D): CA 54.017 54.017 53.276 0.741 RESID 22 (D): CB 41.983 41.983 42.271 -0.288 RESID 23 (I): N 124.629 124.629 117.203 7.426 RESID 23 (I): HA 4.031 4.031 4.219 -0.188 RESID 23 (I): CA 59.629 59.629 61.295 -1.666 RESID 23 (I): CB 38.062 38.062 38.924 -0.862 RESID 24 (S): N 125.361 125.361 117.550 7.811 RESID 24 (S): HA 4.398 4.398 4.659 -0.261 RESID 24 (S): CA 58.184 58.184 57.597 0.587 RESID 24 (S): CB 64.557 64.557 64.139 0.418 RESID 25 (K): N 124.630 124.630 125.738 -1.108 RESID 25 (K): HA 4.181 4.181 4.591 -0.410 RESID 25 (K): CA 58.427 58.427 54.881 3.546 RESID 25 (K): CB 32.042 32.042 32.762 -0.720 RESID 26 (Q): N 117.379 117.379 122.848 -5.469 RESID 26 (Q): HA 4.066 4.066 4.475 -0.409 RESID 26 (Q): CA 59.321 59.321 56.376 2.945 RESID 26 (Q): CB 28.773 28.773 28.882 -0.109 RESID 27 (W): N 118.412 118.412 126.736 -8.324 RESID 27 (W): HA 4.561 4.561 4.825 -0.264 RESID 27 (W): CA 60.228 60.228 56.379 3.849 RESID 27 (W): CB 30.121 30.121 30.267 -0.146 RESID 28 (S): N 117.604 117.604 119.051 -1.447 RESID 28 (S): HA 4.009 4.009 4.283 -0.274 RESID 28 (S): CA 62.130 62.130 58.984 3.146 RESID 28 (S): CB 62.273 62.273 61.205 1.068 RESID 29 (N): N 121.383 121.383 120.745 0.638 RESID 29 (N): HA 4.595 4.595 4.357 0.238 RESID 29 (N): CA 55.824 55.824 53.481 2.343 RESID 29 (N): CB 38.163 38.163 37.573 0.590 RESID 30 (V): CA 56.222 56.222 63.295 -7.073 RESID 30 (V): CB 29.494 29.494 32.991 -3.497 RESID 31 (F): N 121.135 121.135 116.822 4.313 RESID 31 (F): HA 3.517 3.517 4.771 -1.254 RESID 31 (F): CA 62.835 62.835 56.297 6.538 RESID 31 (F): CB 40.156 40.156 38.597 1.559 RESID 32 (N): N 117.099 117.099 120.903 -3.804 RESID 32 (N): HA 4.368 4.368 4.337 0.031 RESID 32 (N): CA 57.015 57.015 56.957 0.058 RESID 32 (N): CB 38.839 38.839 38.445 0.394 RESID 33 (I): N 120.541 120.541 119.099 1.442 RESID 33 (I): HA 3.789 3.789 3.677 0.112 RESID 33 (I): CA 64.520 64.520 64.350 0.170 RESID 33 (I): CB 38.339 38.339 37.659 0.680 RESID 34 (L): N 121.099 121.099 118.766 2.333 RESID 34 (L): HA 3.858 3.858 3.638 0.220 RESID 34 (L): CA 57.819 57.819 58.010 -0.190 RESID 34 (L): CB 40.665 40.665 41.255 -0.590 RESID 35 (R): N 122.638 122.638 119.616 3.022 RESID 35 (R): HA 3.856 3.856 4.027 -0.171 RESID 35 (R): CA 59.121 59.121 59.387 -0.266 RESID 35 (R): CB 29.849 29.849 30.262 -0.413 RESID 36 (E): N 120.533 120.533 119.876 0.657 RESID 36 (E): HA 4.110 4.110 4.175 -0.065 RESID 36 (E): CA 58.210 58.210 58.680 -0.470 RESID 36 (E): CB 29.729 29.729 29.211 0.518 RESID 37 (N): N 115.321 115.321 114.859 0.462 RESID 37 (N): HA 4.838 4.838 4.847 -0.009 RESID 37 (N): CA 53.744 53.744 53.479 0.265 RESID 37 (N): CB 40.546 40.546 39.194 1.353 RESID 38 (D): N 111.921 111.921 117.751 -5.830 RESID 38 (D): HA 4.685 4.685 4.420 0.265 RESID 38 (D): CA 56.511 56.511 55.608 0.903 RESID 38 (D): CB 38.202 38.202 38.839 -0.637 RESID 39 (F): N 114.378 114.378 118.378 -4.000 RESID 39 (F): HA 4.584 4.584 4.445 0.139 RESID 39 (F): CA 59.418 59.418 57.215 2.203 RESID 39 (F): CB 38.965 38.965 39.338 -0.373 RESID 40 (E): N 115.531 115.531 119.450 -3.919 RESID 40 (E): HA 3.908 3.908 4.099 -0.191 RESID 40 (E): CA 56.255 56.255 55.754 0.501 RESID 40 (E): CB 28.726 28.726 29.227 -0.501 RESID 41 (P): HA 5.293 5.293 4.500 0.793 RESID 41 (P): CA 61.899 61.899 62.566 -0.667 RESID 41 (P): CB 33.151 33.151 32.584 0.567 RESID 42 (K): N 118.255 118.255 119.491 -1.236 RESID 42 (K): HA 4.700 4.700 4.099 0.601 RESID 42 (K): CA 55.476 55.476 57.258 -1.782 RESID 42 (K): CB 36.723 36.723 32.755 3.968 RESID 43 (F): N 122.245 122.245 116.592 5.653 RESID 43 (F): HA 5.445 5.445 4.577 0.868 RESID 43 (F): CA 57.496 57.496 56.881 0.615 RESID 43 (F): CB 41.129 41.129 41.177 -0.048 RESID 44 (L): N 124.272 124.272 126.219 -1.947 RESID 44 (L): HA 4.813 4.813 3.699 1.114 RESID 44 (L): CA 53.210 53.210 53.462 -0.252 RESID 44 (L): CB 44.365 44.365 38.700 5.665 RESID 45 (C): N 120.218 120.218 115.771 4.447 RESID 45 (C): HA 5.190 5.190 4.162 1.028 RESID 45 (C): CA 56.881 56.881 59.998 -3.117 RESID 45 (C): CB 30.509 30.509 27.316 3.193 RESID 46 (E): N 127.444 127.444 118.599 8.845 RESID 46 (E): HA 4.602 4.602 4.528 0.074 RESID 46 (E): CA 55.198 55.198 55.694 -0.496 RESID 46 (E): CB 32.378 32.378 30.295 2.083 RESID 47 (V): N 126.664 126.664 118.239 8.425 RESID 47 (V): HA 4.732 4.732 4.346 0.386 RESID 47 (V): CA 61.110 61.110 60.542 0.568 RESID 47 (V): CB 33.464 33.464 34.468 -1.004 RESID 48 (K): N 124.434 124.434 120.071 4.363 RESID 48 (K): HA 4.867 4.867 4.575 0.292 RESID 48 (K): CA 54.152 54.152 54.312 -0.160 RESID 48 (K): CB 36.771 36.771 33.782 2.989 RESID 49 (L): N 124.048 124.048 124.447 -0.399 RESID 49 (L): HA 4.911 4.911 4.410 0.501 RESID 49 (L): CA 53.967 53.967 54.739 -0.772 RESID 49 (L): CB 45.981 45.981 41.149 4.832 RESID 50 (A): N 130.149 130.149 128.642 1.507 RESID 50 (A): HA 5.840 5.840 4.931 0.909 RESID 50 (A): CA 49.275 49.275 50.342 -1.067 RESID 50 (A): CB 23.034 23.034 18.215 4.819 RESID 51 (F): N 115.001 115.001 120.538 -5.537 RESID 51 (F): HA 4.811 4.811 4.971 -0.160 RESID 51 (F): CA 56.735 56.735 55.425 1.310 RESID 51 (F): CB 39.262 39.262 40.863 -1.601 RESID 52 (K): N 122.139 122.139 121.703 0.436 RESID 52 (K): HA 4.904 4.904 4.770 0.134 RESID 52 (K): CA 55.370 55.370 55.592 -0.222 RESID 52 (K): CB 34.075 34.075 34.245 -0.170 RESID 53 (C): N 125.893 125.893 127.974 -2.081 RESID 53 (C): HA 4.801 4.801 4.822 -0.020 RESID 53 (C): CA 58.656 58.656 57.539 1.117 RESID 53 (C): CB 28.954 28.954 27.719 1.235 RESID 54 (D): N 131.027 131.027 127.587 3.440 RESID 54 (D): HA 4.356 4.356 4.356 0.000 RESID 54 (D): CA 55.789 55.789 55.738 0.051 RESID 54 (D): CB 39.842 39.842 40.521 -0.679 RESID 55 (G): N 104.172 104.172 104.703 -0.531 RESID 55 (G): CA 45.685 45.685 44.955 0.730 RESID 56 (E): N 120.557 120.557 121.920 -1.363 RESID 56 (E): HA 4.639 4.639 4.679 -0.040 RESID 56 (E): CA 54.069 54.069 54.729 -0.660 RESID 56 (E): CB 33.498 33.498 30.634 2.864 RESID 57 (I): N 123.029 123.029 124.645 -1.616 RESID 57 (I): HA 4.356 4.356 4.433 -0.077 RESID 57 (I): CA 59.809 59.809 60.236 -0.427 RESID 57 (I): CB 36.876 36.876 37.074 -0.198 RESID 58 (K): N 130.275 130.275 128.010 2.265 RESID 58 (K): HA 4.190 4.190 4.450 -0.260 RESID 58 (K): CA 52.259 52.259 53.060 -0.801 RESID 58 (K): CB 33.114 33.114 34.850 -1.736 RESID 59 (T): N 112.811 112.811 112.448 0.363 RESID 59 (T): HA 5.100 5.100 4.831 0.269 RESID 59 (T): CA 60.409 60.409 60.309 0.100 RESID 59 (T): CB 70.886 70.886 69.716 1.170 RESID 60 (F): N 121.789 121.789 125.969 -4.180 RESID 60 (F): HA 4.768 4.768 4.871 -0.103 RESID 60 (F): CA 57.623 57.623 57.078 0.545 RESID 60 (F): CB 44.138 44.138 42.175 1.963 RESID 61 (S): N 116.498 116.498 118.668 -2.170 RESID 61 (S): HA 4.876 4.876 4.624 0.252 RESID 61 (S): CA 58.232 58.232 58.472 -0.240 RESID 61 (S): CB 64.611 64.611 64.858 -0.247 RESID 62 (D): N 117.813 117.813 121.919 -4.106 RESID 62 (D): HA 5.076 5.076 4.886 0.190 RESID 62 (D): CA 53.246 53.246 53.181 0.065 RESID 62 (D): CB 44.175 44.175 42.532 1.643 RESID 63 (L): N 122.385 122.385 127.004 -4.619 RESID 63 (L): HA 3.823 3.823 4.101 -0.278 RESID 63 (L): CA 56.818 56.818 57.768 -0.950 RESID 63 (L): CB 41.975 41.975 42.273 -0.298 RESID 64 (Q): N 121.981 121.981 118.428 3.553 RESID 64 (Q): HA 4.010 4.010 4.034 -0.024 RESID 64 (Q): CA 59.379 59.379 58.654 0.726 RESID 64 (Q): CB 27.595 27.595 27.885 -0.290 RESID 65 (S): N 118.758 118.758 116.237 2.521 RESID 65 (S): HA 4.220 4.220 4.290 -0.070 RESID 65 (S): CA 62.205 62.205 62.060 0.145 RESID 65 (S): CB 62.355 62.355 63.054 -0.699 RESID 66 (L): N 125.879 125.879 122.697 3.182 RESID 66 (L): HA 3.181 3.181 3.701 -0.520 RESID 66 (L): CA 58.139 58.139 56.755 1.385 RESID 66 (L): CB 41.269 41.269 41.470 -0.201 RESID 67 (R): N 121.270 121.270 119.075 2.195 RESID 67 (R): HA 3.611 3.611 3.978 -0.367 RESID 67 (R): CA 59.995 59.995 59.659 0.336 RESID 67 (R): CB 29.825 29.825 29.976 -0.151 RESID 68 (K): N 120.624 120.624 118.518 2.106 RESID 68 (K): HA 3.951 3.951 4.076 -0.125 RESID 68 (K): CA 59.482 59.482 59.267 0.215 RESID 68 (K): CB 32.293 32.293 32.286 0.007 RESID 69 (F): N 122.104 122.104 120.073 2.031 RESID 69 (F): HA 4.256 4.256 4.233 0.023 RESID 69 (F): CA 61.215 61.215 60.708 0.507 RESID 69 (F): CB 40.171 40.171 39.218 0.953 RESID 70 (A): N 121.297 121.297 120.522 0.775 RESID 70 (A): HA 3.732 3.732 3.915 -0.183 RESID 70 (A): CA 54.455 54.455 54.547 -0.092 RESID 70 (A): CB 18.697 18.697 18.217 0.480 RESID 71 (S): N 109.734 109.734 111.657 -1.923 RESID 71 (S): HA 3.948 3.948 4.269 -0.321 RESID 71 (S): CA 60.995 60.995 60.191 0.804 RESID 71 (S): CB 63.451 63.451 63.409 0.042 RESID 72 (Q): N 118.485 118.485 116.522 1.963 RESID 72 (Q): HA 4.307 4.307 4.355 -0.048 RESID 72 (Q): CA 55.144 55.144 55.754 -0.610 RESID 72 (Q): CB 29.619 29.619 29.392 0.227 RESID 73 (K): N 121.680 121.680 121.406 0.274 RESID 73 (K): HA 4.597 4.597 4.419 0.178 RESID 73 (K): CA 53.219 53.219 54.831 -1.612 RESID 73 (K): CB 33.143 33.143 31.661 1.482 RESID 74 (S): CA 62.000 62.000 61.611 0.389 RESID 74 (S): CB 62.392 62.392 62.907 -0.516 RESID 75 (S): N 115.269 115.269 118.502 -3.233 RESID 75 (S): HA 4.299 4.299 4.238 0.061 RESID 75 (S): CA 59.939 59.939 61.210 -1.271 RESID 75 (S): CB 62.592 62.592 62.863 -0.271 RESID 76 (M): N 119.989 119.989 119.828 0.161 RESID 76 (M): HA 4.338 4.338 4.463 -0.125 RESID 76 (M): CA 57.159 57.159 56.796 0.363 RESID 76 (M): CB 34.819 34.819 33.159 1.660 RESID 77 (K): N 121.432 121.432 120.202 1.230 RESID 77 (K): HA 3.613 3.613 4.088 -0.475 RESID 77 (K): CA 60.133 60.133 58.482 1.651 RESID 77 (K): CB 32.259 32.259 32.308 -0.049 RESID 78 (E): N 117.200 117.200 116.590 0.610 RESID 78 (E): HA 4.129 4.129 4.253 -0.124 RESID 78 (E): CA 57.530 57.530 56.720 0.810 RESID 78 (E): CB 29.525 29.525 30.019 -0.494 RESID 79 (L): N 119.315 119.315 119.316 -0.001 RESID 79 (L): HA 4.024 4.024 4.296 -0.272 RESID 79 (L): CA 57.082 57.082 56.735 0.347 RESID 79 (L): CB 42.871 42.871 42.802 0.069 RESID 80 (L): N 114.760 114.760 119.271 -4.511 RESID 80 (L): HA 4.296 4.296 4.144 0.152 RESID 80 (L): CA 53.874 53.874 55.852 -1.978 RESID 80 (L): CB 41.708 41.708 40.380 1.328 RESID 81 (K): N 120.468 120.468 117.308 3.160 RESID 81 (K): HA 3.912 3.912 3.935 -0.023 RESID 81 (K): CA 59.201 59.201 58.946 0.255 RESID 81 (K): CB 32.409 32.409 31.585 0.824 RESID 82 (D): N 118.031 118.031 118.941 -0.910 RESID 82 (D): HA 4.693 4.693 4.484 0.209 RESID 82 (D): CA 55.118 55.118 56.353 -1.235 RESID 82 (D): CB 41.445 41.445 41.593 -0.148 RESID 83 (V): N 115.842 115.842 111.886 3.956 RESID 83 (V): HA 4.192 4.192 4.291 -0.099 RESID 83 (V): CA 61.812 61.812 62.319 -0.507 RESID 83 (V): CB 32.753 32.753 33.385 -0.632 RESID 84 (L): N 123.084 123.084 124.147 -1.063 RESID 84 (L): HA 4.542 4.542 4.813 -0.271 RESID 84 (L): CA 52.038 52.038 52.113 -0.075 RESID 84 (L): CB 42.140 42.140 42.821 -0.681 RESID 85 (P): HA 4.336 4.336 4.419 -0.083 RESID 85 (P): CA 62.853 62.853 63.251 -0.398 RESID 85 (P): CB 32.178 32.178 31.319 0.859 RESID 86 (Q): N 121.533 121.533 122.495 -0.962 RESID 86 (Q): HA 4.144 4.144 4.507 -0.363 RESID 86 (Q): CA 55.689 55.689 54.632 1.057 RESID 86 (Q): CB 29.618 29.618 30.516 -0.898 RESID 87 (K): N 123.688 123.688 120.269 3.419 RESID 87 (K): HA 4.246 4.246 4.457 -0.211 RESID 87 (K): CA 56.241 56.241 56.580 -0.339 RESID 87 (K): CB 33.528 33.528 33.416 0.112 N HA C CA CB H RESID 4 (M): 2.073 -0.293 ----- 0.639 0.067 ----- RESID 5 (D): -0.351 0.041 ----- -0.610 0.210 ----- RESID 6 (E): -3.006 -0.254 ----- 0.938 1.385 ----- RESID 7 (G): -1.560 ----- ----- 0.756 ----- ----- RESID 8 (A): 2.408 -0.400 ----- 0.486 0.524 ----- RESID 9 (V): 3.461 -0.375 ----- 1.146 1.429 ----- RESID 10 (L): 6.722 0.323 ----- -0.990 4.048 ----- RESID 11 (T): ----- 0.872 ----- -1.711 3.255 ----- RESID 12 (L): ----- -0.408 ----- 0.721 0.072 ----- RESID 13 (A): -1.814 -0.130 ----- 0.275 0.426 ----- RESID 14 (A): 3.414 0.121 ----- -0.187 -0.081 ----- RESID 15 (D): -3.236 -0.071 ----- -2.563 -1.223 ----- RESID 16 (L): -1.540 -0.915 ----- 2.213 -4.643 ----- RESID 17 (S): -5.506 -0.067 ----- 0.564 2.266 ----- RESID 18 (S): -3.014 0.393 ----- -0.914 1.820 ----- RESID 19 (A): -5.231 0.404 ----- -1.045 3.095 ----- RESID 20 (T): -1.560 0.696 ----- -0.897 2.022 ----- RESID 21 (L): 1.218 0.473 ----- -2.000 3.771 ----- RESID 22 (D): -1.379 0.122 ----- 0.741 -0.288 ----- RESID 23 (I): 7.426 -0.188 ----- -1.666 -0.862 ----- RESID 24 (S): 7.811 -0.261 ----- 0.587 0.418 ----- RESID 25 (K): -1.108 -0.410 ----- 3.546 -0.720 ----- RESID 26 (Q): -5.469 -0.409 ----- 2.945 -0.109 ----- RESID 27 (W): -8.324 -0.264 ----- 3.849 -0.146 ----- RESID 28 (S): -1.447 -0.274 ----- 3.146 1.068 ----- RESID 29 (N): 0.638 0.238 ----- 2.343 0.590 ----- RESID 30 (V): ----- ----- ----- -7.073 -3.497 ----- RESID 31 (F): 4.313 -1.254 ----- 6.538 1.559 ----- RESID 32 (N): -3.804 0.031 ----- 0.058 0.394 ----- RESID 33 (I): 1.442 0.112 ----- 0.170 0.680 ----- RESID 34 (L): 2.333 0.220 ----- -0.190 -0.590 ----- RESID 35 (R): 3.022 -0.171 ----- -0.266 -0.413 ----- RESID 36 (E): 0.657 -0.065 ----- -0.470 0.518 ----- RESID 37 (N): 0.462 -0.009 ----- 0.265 1.353 ----- RESID 38 (D): -5.830 0.265 ----- 0.903 -0.637 ----- RESID 39 (F): -4.000 0.139 ----- 2.203 -0.373 ----- RESID 40 (E): -3.919 -0.191 ----- 0.501 -0.501 ----- RESID 41 (P): ----- 0.793 ----- -0.667 0.567 ----- RESID 42 (K): -1.236 0.601 ----- -1.782 3.968 ----- RESID 43 (F): 5.653 0.868 ----- 0.615 -0.048 ----- RESID 44 (L): -1.947 1.114 ----- -0.252 5.665 ----- RESID 45 (C): 4.447 1.028 ----- -3.117 3.193 ----- RESID 46 (E): 8.845 0.074 ----- -0.496 2.083 ----- RESID 47 (V): 8.425 0.386 ----- 0.568 -1.004 ----- RESID 48 (K): 4.363 0.292 ----- -0.160 2.989 ----- RESID 49 (L): -0.399 0.501 ----- -0.772 4.832 ----- RESID 50 (A): 1.507 0.909 ----- -1.067 4.819 ----- RESID 51 (F): -5.537 -0.160 ----- 1.310 -1.601 ----- RESID 52 (K): 0.436 0.134 ----- -0.222 -0.170 ----- RESID 53 (C): -2.081 -0.020 ----- 1.117 1.235 ----- RESID 54 (D): 3.440 0.000 ----- 0.051 -0.679 ----- RESID 55 (G): -0.531 ----- ----- 0.730 ----- ----- RESID 56 (E): -1.363 -0.040 ----- -0.660 2.864 ----- RESID 57 (I): -1.616 -0.077 ----- -0.427 -0.198 ----- RESID 58 (K): 2.265 -0.260 ----- -0.801 -1.736 ----- RESID 59 (T): 0.363 0.269 ----- 0.100 1.170 ----- RESID 60 (F): -4.180 -0.103 ----- 0.545 1.963 ----- RESID 61 (S): -2.170 0.252 ----- -0.240 -0.247 ----- RESID 62 (D): -4.106 0.190 ----- 0.065 1.643 ----- RESID 63 (L): -4.619 -0.278 ----- -0.950 -0.298 ----- RESID 64 (Q): 3.553 -0.024 ----- 0.726 -0.290 ----- RESID 65 (S): 2.521 -0.070 ----- 0.145 -0.699 ----- RESID 66 (L): 3.182 -0.520 ----- 1.385 -0.201 ----- RESID 67 (R): 2.195 -0.367 ----- 0.336 -0.151 ----- RESID 68 (K): 2.106 -0.125 ----- 0.215 0.007 ----- RESID 69 (F): 2.031 0.023 ----- 0.507 0.953 ----- RESID 70 (A): 0.775 -0.183 ----- -0.092 0.480 ----- RESID 71 (S): -1.923 -0.321 ----- 0.804 0.042 ----- RESID 72 (Q): 1.963 -0.048 ----- -0.610 0.227 ----- RESID 73 (K): 0.274 0.178 ----- -1.612 1.482 ----- RESID 74 (S): ----- ----- ----- 0.389 -0.516 ----- RESID 75 (S): -3.233 0.061 ----- -1.271 -0.271 ----- RESID 76 (M): 0.161 -0.125 ----- 0.363 1.660 ----- RESID 77 (K): 1.230 -0.475 ----- 1.651 -0.049 ----- RESID 78 (E): 0.610 -0.124 ----- 0.810 -0.494 ----- RESID 79 (L): -0.001 -0.272 ----- 0.347 0.069 ----- RESID 80 (L): -4.511 0.152 ----- -1.978 1.328 ----- RESID 81 (K): 3.160 -0.023 ----- 0.255 0.824 ----- RESID 82 (D): -0.910 0.209 ----- -1.235 -0.148 ----- RESID 83 (V): 3.956 -0.099 ----- -0.507 -0.632 ----- RESID 84 (L): -1.063 -0.271 ----- -0.075 -0.681 ----- RESID 85 (P): ----- -0.083 ----- -0.398 0.859 ----- RESID 86 (Q): -0.962 -0.363 ----- 1.057 -0.898 ----- RESID 87 (K): 3.419 -0.211 ----- -0.339 0.112 ----- DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 78 Average Difference: -0.177 +/- 3.568 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 83 Average Difference: -0.009 +/- 0.398 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: 1.624 ppm Count: 85 Average Difference: -0.126 +/- 1.629 ppm DATA CS_STAT_INFO CB RMS: 1.808 ppm Count: 83 Average Difference: -0.591 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.664 -0.413 RESID 3 (L): CA 55.335 55.335 54.173 1.162 RESID 3 (L): CB 42.301 42.301 42.663 -0.362 RESID 4 (M): N 121.761 121.761 119.513 2.248 RESID 4 (M): HA 4.422 4.422 4.719 -0.297 RESID 4 (M): CA 55.404 55.404 54.668 0.736 RESID 4 (M): CB 33.059 33.059 32.398 0.661 RESID 5 (D): N 122.449 122.449 122.630 -0.181 RESID 5 (D): HA 4.579 4.579 4.678 -0.099 RESID 5 (D): CA 54.696 54.696 53.915 0.781 RESID 5 (D): CB 41.307 41.307 42.002 -0.695 RESID 6 (E): N 121.856 121.856 123.751 -1.895 RESID 6 (E): HA 4.274 4.274 4.648 -0.374 RESID 6 (E): CA 56.907 56.907 55.782 1.125 RESID 6 (E): CB 30.047 30.047 31.404 -1.357 RESID 7 (G): N 110.268 110.268 111.550 -1.282 RESID 7 (G): CA 45.538 45.538 44.884 0.654 RESID 8 (A): N 123.141 123.141 120.596 2.545 RESID 8 (A): HA 4.523 4.523 4.390 0.133 RESID 8 (A): CA 51.850 51.850 51.537 0.313 RESID 8 (A): CB 20.732 20.732 20.258 0.475 RESID 9 (V): N 120.521 120.521 121.239 -0.718 RESID 9 (V): HA 4.219 4.219 4.148 0.071 RESID 9 (V): CA 61.901 61.901 62.766 -0.864 RESID 9 (V): CB 33.936 33.936 31.968 1.968 RESID 10 (L): N 128.790 128.790 128.380 0.410 RESID 10 (L): HA 4.659 4.659 4.742 -0.083 RESID 10 (L): CA 54.202 54.202 54.613 -0.411 RESID 10 (L): CB 43.815 43.815 41.777 2.038 RESID 11 (T): HA 5.349 5.349 4.498 0.851 RESID 11 (T): CA 60.386 60.386 62.240 -1.854 RESID 11 (T): CB 72.001 72.001 70.640 1.361 RESID 12 (L): HA 4.461 4.461 4.406 0.055 RESID 12 (L): CA 54.421 54.421 54.821 -0.400 RESID 12 (L): CB 43.433 43.433 42.616 0.817 RESID 13 (A): N 125.942 125.942 125.277 0.665 RESID 13 (A): HA 4.311 4.311 4.068 0.243 RESID 13 (A): CA 51.973 51.973 52.344 -0.371 RESID 13 (A): CB 20.258 20.258 17.501 2.757 RESID 14 (A): N 125.619 125.619 122.259 3.360 RESID 14 (A): HA 4.121 4.121 4.254 -0.133 RESID 14 (A): CA 54.677 54.677 51.509 3.168 RESID 14 (A): CB 18.366 18.366 18.146 0.220 RESID 15 (D): N 114.584 114.584 123.683 -9.099 RESID 15 (D): HA 4.482 4.482 4.256 0.226 RESID 15 (D): CA 52.858 52.858 56.526 -3.668 RESID 15 (D): CB 40.064 40.064 39.881 0.183 RESID 16 (L): N 115.700 115.700 120.263 -4.563 RESID 16 (L): HA 3.667 3.667 4.332 -0.665 RESID 16 (L): CA 56.389 56.389 55.844 0.544 RESID 16 (L): CB 40.261 40.261 42.543 -2.282 RESID 17 (S): N 112.160 112.160 113.002 -0.842 RESID 17 (S): HA 4.389 4.389 4.233 0.156 RESID 17 (S): CA 59.732 59.732 58.638 1.094 RESID 17 (S): CB 64.092 64.092 62.513 1.579 RESID 18 (S): N 114.973 114.973 115.581 -0.608 RESID 18 (S): HA 5.024 5.024 4.221 0.803 RESID 18 (S): CA 56.996 56.996 58.945 -1.949 RESID 18 (S): CB 65.549 65.549 63.500 2.049 RESID 19 (A): N 122.800 122.800 128.045 -5.245 RESID 19 (A): HA 4.993 4.993 4.322 0.671 RESID 19 (A): CA 50.637 50.637 52.847 -2.210 RESID 19 (A): CB 23.521 23.521 19.509 4.012 RESID 20 (T): N 115.578 115.578 115.795 -0.217 RESID 20 (T): HA 5.016 5.016 4.301 0.715 RESID 20 (T): CA 61.219 61.219 62.673 -1.454 RESID 20 (T): CB 71.159 71.159 69.541 1.618 RESID 21 (L): N 126.796 126.796 125.392 1.404 RESID 21 (L): HA 4.721 4.721 4.230 0.491 RESID 21 (L): CA 53.679 53.679 54.856 -1.177 RESID 21 (L): CB 44.900 44.900 41.304 3.596 RESID 22 (D): N 124.700 124.700 124.747 -0.047 RESID 22 (D): HA 4.757 4.757 4.536 0.221 RESID 22 (D): CA 54.017 54.017 54.144 -0.127 RESID 22 (D): CB 41.983 41.983 41.900 0.083 RESID 23 (I): N 124.629 124.629 124.376 0.253 RESID 23 (I): HA 4.031 4.031 4.206 -0.175 RESID 23 (I): CA 59.629 59.629 60.857 -1.228 RESID 23 (I): CB 38.062 38.062 39.206 -1.145 RESID 24 (S): N 125.361 125.361 124.491 0.870 RESID 24 (S): HA 4.398 4.398 4.332 0.066 RESID 24 (S): CA 58.184 58.184 59.770 -1.586 RESID 24 (S): CB 64.557 64.557 63.589 0.968 RESID 25 (K): N 124.630 124.630 123.826 0.804 RESID 25 (K): HA 4.181 4.181 4.214 -0.033 RESID 25 (K): CA 58.427 58.427 56.241 2.186 RESID 25 (K): CB 32.042 32.042 32.725 -0.683 RESID 26 (Q): N 117.379 117.379 118.918 -1.539 RESID 26 (Q): HA 4.066 4.066 4.301 -0.235 RESID 26 (Q): CA 59.321 59.321 56.344 2.977 RESID 26 (Q): CB 28.773 28.773 29.142 -0.369 RESID 27 (W): N 118.412 118.412 126.548 -8.136 RESID 27 (W): HA 4.561 4.561 4.501 0.060 RESID 27 (W): CA 60.228 60.228 56.761 3.467 RESID 27 (W): CB 30.121 30.121 27.947 2.175 RESID 28 (S): N 117.604 117.604 117.064 0.540 RESID 28 (S): HA 4.009 4.009 4.112 -0.103 RESID 28 (S): CA 62.130 62.130 58.575 3.555 RESID 28 (S): CB 62.273 62.273 62.546 -0.273 RESID 29 (N): N 121.383 121.383 119.858 1.525 RESID 29 (N): HA 4.595 4.595 4.680 -0.085 RESID 29 (N): CA 55.824 55.824 52.884 2.940 RESID 29 (N): CB 38.163 38.163 39.068 -0.905 RESID 30 (V): CA 56.222 56.222 63.252 -7.030 RESID 30 (V): CB 29.494 29.494 31.583 -2.089 RESID 31 (F): N 121.135 121.135 119.361 1.774 RESID 31 (F): HA 3.517 3.517 4.069 -0.552 RESID 31 (F): CA 62.835 62.835 58.516 4.319 RESID 31 (F): CB 40.156 40.156 36.104 4.052 RESID 32 (N): N 117.099 117.099 119.294 -2.195 RESID 32 (N): HA 4.368 4.368 4.379 -0.011 RESID 32 (N): CA 57.015 57.015 56.304 0.711 RESID 32 (N): CB 38.839 38.839 38.912 -0.073 RESID 33 (I): N 120.541 120.541 119.478 1.063 RESID 33 (I): HA 3.789 3.789 3.748 0.041 RESID 33 (I): CA 64.520 64.520 63.950 0.570 RESID 33 (I): CB 38.339 38.339 36.815 1.524 RESID 34 (L): N 121.099 121.099 119.203 1.896 RESID 34 (L): HA 3.858 3.858 3.734 0.124 RESID 34 (L): CA 57.819 57.819 58.162 -0.343 RESID 34 (L): CB 40.665 40.665 41.159 -0.494 RESID 35 (R): N 122.638 122.638 119.894 2.744 RESID 35 (R): HA 3.856 3.856 4.136 -0.280 RESID 35 (R): CA 59.121 59.121 59.203 -0.082 RESID 35 (R): CB 29.849 29.849 29.810 0.039 RESID 36 (E): N 120.533 120.533 119.748 0.785 RESID 36 (E): HA 4.110 4.110 4.252 -0.142 RESID 36 (E): CA 58.210 58.210 58.654 -0.444 RESID 36 (E): CB 29.729 29.729 29.304 0.425 RESID 37 (N): N 115.321 115.321 115.064 0.257 RESID 37 (N): HA 4.838 4.838 4.949 -0.111 RESID 37 (N): CA 53.744 53.744 53.400 0.344 RESID 37 (N): CB 40.546 40.546 39.530 1.016 RESID 38 (D): N 111.921 111.921 117.993 -6.072 RESID 38 (D): HA 4.685 4.685 4.435 0.250 RESID 38 (D): CA 56.511 56.511 55.666 0.845 RESID 38 (D): CB 38.202 38.202 38.758 -0.556 RESID 39 (F): N 114.378 114.378 117.879 -3.501 RESID 39 (F): HA 4.584 4.584 4.465 0.119 RESID 39 (F): CA 59.418 59.418 58.040 1.378 RESID 39 (F): CB 38.965 38.965 39.572 -0.607 RESID 40 (E): N 115.531 115.531 117.460 -1.929 RESID 40 (E): HA 3.908 3.908 4.173 -0.265 RESID 40 (E): CA 56.255 56.255 56.048 0.207 RESID 40 (E): CB 28.726 28.726 28.310 0.416 RESID 41 (P): HA 5.293 5.293 4.490 0.803 RESID 41 (P): CA 61.899 61.899 62.930 -1.031 RESID 41 (P): CB 33.151 33.151 32.142 1.009 RESID 42 (K): N 118.255 118.255 121.293 -3.038 RESID 42 (K): HA 4.700 4.700 4.412 0.288 RESID 42 (K): CA 55.476 55.476 55.909 -0.433 RESID 42 (K): CB 36.723 36.723 33.053 3.670 RESID 43 (F): N 122.245 122.245 116.838 5.407 RESID 43 (F): HA 5.445 5.445 4.389 1.056 RESID 43 (F): CA 57.496 57.496 58.191 -0.695 RESID 43 (F): CB 41.129 41.129 39.331 1.798 RESID 44 (L): N 124.272 124.272 124.730 -0.458 RESID 44 (L): HA 4.813 4.813 3.911 0.902 RESID 44 (L): CA 53.210 53.210 55.872 -2.662 RESID 44 (L): CB 44.365 44.365 40.405 3.960 RESID 45 (C): N 120.218 120.218 124.692 -4.474 RESID 45 (C): HA 5.190 5.190 4.502 0.688 RESID 45 (C): CA 56.881 56.881 58.137 -1.256 RESID 45 (C): CB 30.509 30.509 30.358 0.151 RESID 46 (E): N 127.444 127.444 123.660 3.784 RESID 46 (E): HA 4.602 4.602 4.333 0.269 RESID 46 (E): CA 55.198 55.198 55.615 -0.417 RESID 46 (E): CB 32.378 32.378 26.982 5.396 RESID 47 (V): N 126.664 126.664 121.976 4.688 RESID 47 (V): HA 4.732 4.732 3.877 0.855 RESID 47 (V): CA 61.110 61.110 63.081 -1.970 RESID 47 (V): CB 33.464 33.464 32.363 1.101 RESID 48 (K): N 124.434 124.434 125.190 -0.756 RESID 48 (K): HA 4.867 4.867 4.304 0.563 RESID 48 (K): CA 54.152 54.152 56.220 -2.068 RESID 48 (K): CB 36.771 36.771 33.014 3.757 RESID 49 (L): N 124.048 124.048 124.113 -0.065 RESID 49 (L): HA 4.911 4.911 4.672 0.239 RESID 49 (L): CA 53.967 53.967 53.610 0.357 RESID 49 (L): CB 45.981 45.981 42.388 3.593 RESID 50 (A): N 130.149 130.149 129.083 1.066 RESID 50 (A): HA 5.840 5.840 5.114 0.726 RESID 50 (A): CA 49.275 49.275 50.752 -1.477 RESID 50 (A): CB 23.034 23.034 18.199 4.835 RESID 51 (F): N 115.001 115.001 121.990 -6.989 RESID 51 (F): HA 4.811 4.811 5.064 -0.253 RESID 51 (F): CA 56.735 56.735 55.238 1.497 RESID 51 (F): CB 39.262 39.262 40.986 -1.724 RESID 52 (K): N 122.139 122.139 121.521 0.618 RESID 52 (K): HA 4.904 4.904 4.737 0.167 RESID 52 (K): CA 55.370 55.370 55.710 -0.340 RESID 52 (K): CB 34.075 34.075 33.632 0.443 RESID 53 (C): N 125.893 125.893 127.226 -1.333 RESID 53 (C): HA 4.801 4.801 4.764 0.037 RESID 53 (C): CA 58.656 58.656 58.487 0.169 RESID 53 (C): CB 28.954 28.954 29.224 -0.270 RESID 54 (D): N 131.027 131.027 127.705 3.322 RESID 54 (D): HA 4.356 4.356 4.416 -0.060 RESID 54 (D): CA 55.789 55.789 55.217 0.573 RESID 54 (D): CB 39.842 39.842 40.838 -0.996 RESID 55 (G): N 104.172 104.172 105.484 -1.312 RESID 55 (G): CA 45.685 45.685 45.020 0.665 RESID 56 (E): N 120.557 120.557 121.233 -0.676 RESID 56 (E): HA 4.639 4.639 4.532 0.107 RESID 56 (E): CA 54.069 54.069 54.903 -0.834 RESID 56 (E): CB 33.498 33.498 30.906 2.592 RESID 57 (I): N 123.029 123.029 122.707 0.322 RESID 57 (I): HA 4.356 4.356 4.542 -0.186 RESID 57 (I): CA 59.809 59.809 59.595 0.214 RESID 57 (I): CB 36.876 36.876 37.414 -0.538 RESID 58 (K): N 130.275 130.275 128.262 2.013 RESID 58 (K): HA 4.190 4.190 4.524 -0.334 RESID 58 (K): CA 52.259 52.259 53.430 -1.171 RESID 58 (K): CB 33.114 33.114 33.727 -0.613 RESID 59 (T): N 112.811 112.811 116.632 -3.821 RESID 59 (T): HA 5.100 5.100 4.728 0.372 RESID 59 (T): CA 60.409 60.409 61.325 -0.916 RESID 59 (T): CB 70.886 70.886 68.897 1.989 RESID 60 (F): N 121.789 121.789 126.589 -4.800 RESID 60 (F): HA 4.768 4.768 4.883 -0.115 RESID 60 (F): CA 57.623 57.623 57.038 0.585 RESID 60 (F): CB 44.138 44.138 43.063 1.075 RESID 61 (S): N 116.498 116.498 114.390 2.108 RESID 61 (S): HA 4.876 4.876 4.661 0.215 RESID 61 (S): CA 58.232 58.232 57.962 0.270 RESID 61 (S): CB 64.611 64.611 64.793 -0.182 RESID 62 (D): N 117.813 117.813 121.869 -4.056 RESID 62 (D): HA 5.076 5.076 4.857 0.219 RESID 62 (D): CA 53.246 53.246 53.504 -0.258 RESID 62 (D): CB 44.175 44.175 43.304 0.871 RESID 63 (L): N 122.385 122.385 124.955 -2.570 RESID 63 (L): HA 3.823 3.823 4.309 -0.486 RESID 63 (L): CA 56.818 56.818 57.291 -0.473 RESID 63 (L): CB 41.975 41.975 42.382 -0.407 RESID 64 (Q): N 121.981 121.981 119.517 2.464 RESID 64 (Q): HA 4.010 4.010 4.085 -0.075 RESID 64 (Q): CA 59.379 59.379 59.010 0.369 RESID 64 (Q): CB 27.595 27.595 28.274 -0.679 RESID 65 (S): N 118.758 118.758 115.153 3.605 RESID 65 (S): HA 4.220 4.220 4.292 -0.072 RESID 65 (S): CA 62.205 62.205 61.796 0.409 RESID 65 (S): CB 62.355 62.355 62.858 -0.503 RESID 66 (L): N 125.879 125.879 123.581 2.298 RESID 66 (L): HA 3.181 3.181 4.122 -0.941 RESID 66 (L): CA 58.139 58.139 56.968 1.171 RESID 66 (L): CB 41.269 41.269 41.578 -0.309 RESID 67 (R): N 121.270 121.270 119.943 1.327 RESID 67 (R): HA 3.611 3.611 3.883 -0.272 RESID 67 (R): CA 59.995 59.995 60.044 -0.049 RESID 67 (R): CB 29.825 29.825 30.046 -0.221 RESID 68 (K): N 120.624 120.624 117.732 2.892 RESID 68 (K): HA 3.951 3.951 4.063 -0.112 RESID 68 (K): CA 59.482 59.482 59.392 0.090 RESID 68 (K): CB 32.293 32.293 32.304 -0.011 RESID 69 (F): N 122.104 122.104 120.490 1.614 RESID 69 (F): HA 4.256 4.256 4.646 -0.390 RESID 69 (F): CA 61.215 61.215 60.484 0.731 RESID 69 (F): CB 40.171 40.171 39.812 0.359 RESID 70 (A): N 121.297 121.297 121.064 0.233 RESID 70 (A): HA 3.732 3.732 4.075 -0.343 RESID 70 (A): CA 54.455 54.455 54.467 -0.011 RESID 70 (A): CB 18.697 18.697 18.169 0.528 RESID 71 (S): N 109.734 109.734 112.512 -2.778 RESID 71 (S): HA 3.948 3.948 4.200 -0.252 RESID 71 (S): CA 60.995 60.995 60.763 0.232 RESID 71 (S): CB 63.451 63.451 63.282 0.169 RESID 72 (Q): N 118.485 118.485 118.646 -0.161 RESID 72 (Q): HA 4.307 4.307 4.174 0.133 RESID 72 (Q): CA 55.144 55.144 57.090 -1.946 RESID 72 (Q): CB 29.619 29.619 28.905 0.714 RESID 73 (K): N 121.680 121.680 122.402 -0.722 RESID 73 (K): HA 4.597 4.597 4.282 0.315 RESID 73 (K): CA 53.219 53.219 54.795 -1.577 RESID 73 (K): CB 33.143 33.143 32.060 1.083 RESID 74 (S): CA 62.000 62.000 61.062 0.938 RESID 74 (S): CB 62.392 62.392 63.057 -0.665 RESID 75 (S): N 115.269 115.269 117.617 -2.348 RESID 75 (S): HA 4.299 4.299 4.269 0.030 RESID 75 (S): CA 59.939 59.939 60.276 -0.337 RESID 75 (S): CB 62.592 62.592 63.007 -0.415 RESID 76 (M): N 119.989 119.989 122.472 -2.483 RESID 76 (M): HA 4.338 4.338 4.337 0.001 RESID 76 (M): CA 57.159 57.159 58.222 -1.063 RESID 76 (M): CB 34.819 34.819 32.174 2.645 RESID 77 (K): N 121.432 121.432 120.096 1.336 RESID 77 (K): HA 3.613 3.613 4.002 -0.389 RESID 77 (K): CA 60.133 60.133 59.594 0.539 RESID 77 (K): CB 32.259 32.259 32.378 -0.119 RESID 78 (E): N 117.200 117.200 117.182 0.018 RESID 78 (E): HA 4.129 4.129 4.278 -0.149 RESID 78 (E): CA 57.530 57.530 56.979 0.551 RESID 78 (E): CB 29.525 29.525 29.617 -0.092 RESID 79 (L): N 119.315 119.315 119.557 -0.242 RESID 79 (L): HA 4.024 4.024 4.272 -0.248 RESID 79 (L): CA 57.082 57.082 56.896 0.186 RESID 79 (L): CB 42.871 42.871 42.790 0.081 RESID 80 (L): N 114.760 114.760 118.315 -3.555 RESID 80 (L): HA 4.296 4.296 4.252 0.044 RESID 80 (L): CA 53.874 53.874 55.626 -1.752 RESID 80 (L): CB 41.708 41.708 40.567 1.141 RESID 81 (K): N 120.468 120.468 118.371 2.097 RESID 81 (K): HA 3.912 3.912 4.131 -0.219 RESID 81 (K): CA 59.201 59.201 58.754 0.447 RESID 81 (K): CB 32.409 32.409 31.481 0.928 RESID 82 (D): N 118.031 118.031 119.293 -1.262 RESID 82 (D): HA 4.693 4.693 4.441 0.252 RESID 82 (D): CA 55.118 55.118 56.885 -1.767 RESID 82 (D): CB 41.445 41.445 41.313 0.132 RESID 83 (V): N 115.842 115.842 114.522 1.320 RESID 83 (V): HA 4.192 4.192 4.218 -0.026 RESID 83 (V): CA 61.812 61.812 63.111 -1.299 RESID 83 (V): CB 32.753 32.753 32.980 -0.227 RESID 84 (L): N 123.084 123.084 123.505 -0.421 RESID 84 (L): HA 4.542 4.542 4.841 -0.299 RESID 84 (L): CA 52.038 52.038 51.965 0.073 RESID 84 (L): CB 42.140 42.140 42.461 -0.320 RESID 85 (P): HA 4.336 4.336 4.501 -0.165 RESID 85 (P): CA 62.853 62.853 62.662 0.191 RESID 85 (P): CB 32.178 32.178 31.225 0.953 RESID 86 (Q): N 121.533 121.533 124.419 -2.886 RESID 86 (Q): HA 4.144 4.144 4.375 -0.231 RESID 86 (Q): CA 55.689 55.689 55.774 -0.085 RESID 86 (Q): CB 29.618 29.618 27.769 1.849 RESID 87 (K): N 123.688 123.688 123.070 0.618 RESID 87 (K): HA 4.246 4.246 4.332 -0.086 RESID 87 (K): CA 56.241 56.241 56.840 -0.599 RESID 87 (K): CB 33.528 33.528 33.395 0.133 N HA C CA CB H RESID 4 (M): 2.248 -0.297 ----- 0.736 0.661 ----- RESID 5 (D): -0.181 -0.099 ----- 0.781 -0.695 ----- RESID 6 (E): -1.895 -0.374 ----- 1.125 -1.357 ----- RESID 7 (G): -1.282 ----- ----- 0.654 ----- ----- RESID 8 (A): 2.545 0.133 ----- 0.313 0.475 ----- RESID 9 (V): -0.718 0.071 ----- -0.864 1.968 ----- RESID 10 (L): 0.410 -0.083 ----- -0.411 2.038 ----- RESID 11 (T): ----- 0.851 ----- -1.854 1.361 ----- RESID 12 (L): ----- 0.055 ----- -0.400 0.817 ----- RESID 13 (A): 0.665 0.243 ----- -0.371 2.757 ----- RESID 14 (A): 3.360 -0.133 ----- 3.168 0.220 ----- RESID 15 (D): -9.099 0.226 ----- -3.668 0.183 ----- RESID 16 (L): -4.563 -0.665 ----- 0.544 -2.282 ----- RESID 17 (S): -0.842 0.156 ----- 1.094 1.579 ----- RESID 18 (S): -0.608 0.803 ----- -1.949 2.049 ----- RESID 19 (A): -5.245 0.671 ----- -2.210 4.012 ----- RESID 20 (T): -0.217 0.715 ----- -1.454 1.618 ----- RESID 21 (L): 1.404 0.491 ----- -1.177 3.596 ----- RESID 22 (D): -0.047 0.221 ----- -0.127 0.083 ----- RESID 23 (I): 0.253 -0.175 ----- -1.228 -1.145 ----- RESID 24 (S): 0.870 0.066 ----- -1.586 0.968 ----- RESID 25 (K): 0.804 -0.033 ----- 2.186 -0.683 ----- RESID 26 (Q): -1.539 -0.235 ----- 2.977 -0.369 ----- RESID 27 (W): -8.136 0.060 ----- 3.467 2.175 ----- RESID 28 (S): 0.540 -0.103 ----- 3.555 -0.273 ----- RESID 29 (N): 1.525 -0.085 ----- 2.940 -0.905 ----- RESID 30 (V): ----- ----- ----- -7.030 -2.089 ----- RESID 31 (F): 1.774 -0.552 ----- 4.319 4.052 ----- RESID 32 (N): -2.195 -0.011 ----- 0.711 -0.073 ----- RESID 33 (I): 1.063 0.041 ----- 0.570 1.524 ----- RESID 34 (L): 1.896 0.124 ----- -0.343 -0.494 ----- RESID 35 (R): 2.744 -0.280 ----- -0.082 0.039 ----- RESID 36 (E): 0.785 -0.142 ----- -0.444 0.425 ----- RESID 37 (N): 0.257 -0.111 ----- 0.344 1.016 ----- RESID 38 (D): -6.072 0.250 ----- 0.845 -0.556 ----- RESID 39 (F): -3.501 0.119 ----- 1.378 -0.607 ----- RESID 40 (E): -1.929 -0.265 ----- 0.207 0.416 ----- RESID 41 (P): ----- 0.803 ----- -1.031 1.009 ----- RESID 42 (K): -3.038 0.288 ----- -0.433 3.670 ----- RESID 43 (F): 5.407 1.056 ----- -0.695 1.798 ----- RESID 44 (L): -0.458 0.902 ----- -2.662 3.960 ----- RESID 45 (C): -4.474 0.688 ----- -1.256 0.151 ----- RESID 46 (E): 3.784 0.269 ----- -0.417 5.396 ----- RESID 47 (V): 4.688 0.855 ----- -1.970 1.101 ----- RESID 48 (K): -0.756 0.563 ----- -2.068 3.757 ----- RESID 49 (L): -0.065 0.239 ----- 0.357 3.593 ----- RESID 50 (A): 1.066 0.726 ----- -1.477 4.835 ----- RESID 51 (F): -6.989 -0.253 ----- 1.497 -1.724 ----- RESID 52 (K): 0.618 0.167 ----- -0.340 0.443 ----- RESID 53 (C): -1.333 0.037 ----- 0.169 -0.270 ----- RESID 54 (D): 3.322 -0.060 ----- 0.573 -0.996 ----- RESID 55 (G): -1.312 ----- ----- 0.665 ----- ----- RESID 56 (E): -0.676 0.107 ----- -0.834 2.592 ----- RESID 57 (I): 0.322 -0.186 ----- 0.214 -0.538 ----- RESID 58 (K): 2.013 -0.334 ----- -1.171 -0.613 ----- RESID 59 (T): -3.821 0.372 ----- -0.916 1.989 ----- RESID 60 (F): -4.800 -0.115 ----- 0.585 1.075 ----- RESID 61 (S): 2.108 0.215 ----- 0.270 -0.182 ----- RESID 62 (D): -4.056 0.219 ----- -0.258 0.871 ----- RESID 63 (L): -2.570 -0.486 ----- -0.473 -0.407 ----- RESID 64 (Q): 2.464 -0.075 ----- 0.369 -0.679 ----- RESID 65 (S): 3.605 -0.072 ----- 0.409 -0.503 ----- RESID 66 (L): 2.298 -0.941 ----- 1.171 -0.309 ----- RESID 67 (R): 1.327 -0.272 ----- -0.049 -0.221 ----- RESID 68 (K): 2.892 -0.112 ----- 0.090 -0.011 ----- RESID 69 (F): 1.614 -0.390 ----- 0.731 0.359 ----- RESID 70 (A): 0.233 -0.343 ----- -0.011 0.528 ----- RESID 71 (S): -2.778 -0.252 ----- 0.232 0.169 ----- RESID 72 (Q): -0.161 0.133 ----- -1.946 0.714 ----- RESID 73 (K): -0.722 0.315 ----- -1.577 1.083 ----- RESID 74 (S): ----- ----- ----- 0.938 -0.665 ----- RESID 75 (S): -2.348 0.030 ----- -0.337 -0.415 ----- RESID 76 (M): -2.483 0.001 ----- -1.063 2.645 ----- RESID 77 (K): 1.336 -0.389 ----- 0.539 -0.119 ----- RESID 78 (E): 0.018 -0.149 ----- 0.551 -0.092 ----- RESID 79 (L): -0.242 -0.248 ----- 0.186 0.081 ----- RESID 80 (L): -3.555 0.044 ----- -1.752 1.141 ----- RESID 81 (K): 2.097 -0.219 ----- 0.447 0.928 ----- RESID 82 (D): -1.262 0.252 ----- -1.767 0.132 ----- RESID 83 (V): 1.320 -0.026 ----- -1.299 -0.227 ----- RESID 84 (L): -0.421 -0.299 ----- 0.073 -0.320 ----- RESID 85 (P): ----- -0.165 ----- 0.191 0.953 ----- RESID 86 (Q): -2.886 -0.231 ----- -0.085 1.849 ----- RESID 87 (K): 0.618 -0.086 ----- -0.599 0.133 ----- DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 78 Average Difference: 0.423 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 83 Average Difference: -0.039 +/- 0.382 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: 1.597 ppm Count: 85 Average Difference: 0.098 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 83 Average Difference: -0.733 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.608 -0.357 RESID 3 (L): CA 55.335 55.335 54.281 1.054 RESID 3 (L): CB 42.301 42.301 40.835 1.466 RESID 4 (M): N 121.761 121.761 121.924 -0.163 RESID 4 (M): HA 4.422 4.422 4.358 0.064 RESID 4 (M): CA 55.404 55.404 57.181 -1.777 RESID 4 (M): CB 33.059 33.059 33.060 -0.001 RESID 5 (D): N 122.449 122.449 118.216 4.233 RESID 5 (D): HA 4.579 4.579 4.831 -0.252 RESID 5 (D): CA 54.696 54.696 53.244 1.452 RESID 5 (D): CB 41.307 41.307 42.250 -0.943 RESID 6 (E): N 121.856 121.856 120.181 1.675 RESID 6 (E): HA 4.274 4.274 4.499 -0.225 RESID 6 (E): CA 56.907 56.907 56.855 0.052 RESID 6 (E): CB 30.047 30.047 30.843 -0.796 RESID 7 (G): N 110.268 110.268 110.870 -0.602 RESID 7 (G): CA 45.538 45.538 45.605 -0.067 RESID 8 (A): N 123.141 123.141 128.896 -5.755 RESID 8 (A): HA 4.523 4.523 4.581 -0.058 RESID 8 (A): CA 51.850 51.850 51.838 0.012 RESID 8 (A): CB 20.732 20.732 19.683 1.049 RESID 9 (V): N 120.521 120.521 123.216 -2.695 RESID 9 (V): HA 4.219 4.219 4.125 0.094 RESID 9 (V): CA 61.901 61.901 62.100 -0.199 RESID 9 (V): CB 33.936 33.936 32.575 1.361 RESID 10 (L): N 128.790 128.790 129.069 -0.279 RESID 10 (L): HA 4.659 4.659 4.585 0.074 RESID 10 (L): CA 54.202 54.202 54.464 -0.262 RESID 10 (L): CB 43.815 43.815 41.971 1.844 RESID 11 (T): HA 5.349 5.349 4.579 0.770 RESID 11 (T): CA 60.386 60.386 62.191 -1.805 RESID 11 (T): CB 72.001 72.001 69.799 2.201 RESID 12 (L): HA 4.461 4.461 4.595 -0.134 RESID 12 (L): CA 54.421 54.421 55.115 -0.694 RESID 12 (L): CB 43.433 43.433 43.956 -0.523 RESID 13 (A): N 125.942 125.942 124.302 1.640 RESID 13 (A): HA 4.311 4.311 4.659 -0.348 RESID 13 (A): CA 51.973 51.973 51.598 0.375 RESID 13 (A): CB 20.258 20.258 19.779 0.479 RESID 14 (A): N 125.619 125.619 127.378 -1.759 RESID 14 (A): HA 4.121 4.121 4.108 0.013 RESID 14 (A): CA 54.677 54.677 54.522 0.155 RESID 14 (A): CB 18.366 18.366 18.948 -0.582 RESID 15 (D): N 114.584 114.584 116.718 -2.134 RESID 15 (D): HA 4.482 4.482 4.521 -0.039 RESID 15 (D): CA 52.858 52.858 55.107 -2.249 RESID 15 (D): CB 40.064 40.064 40.586 -0.522 RESID 16 (L): N 115.700 115.700 119.686 -3.986 RESID 16 (L): HA 3.667 3.667 4.472 -0.805 RESID 16 (L): CA 56.389 56.389 55.238 1.151 RESID 16 (L): CB 40.261 40.261 42.138 -1.877 RESID 17 (S): N 112.160 112.160 114.374 -2.214 RESID 17 (S): HA 4.389 4.389 4.471 -0.082 RESID 17 (S): CA 59.732 59.732 58.746 0.986 RESID 17 (S): CB 64.092 64.092 64.416 -0.324 RESID 18 (S): N 114.973 114.973 120.055 -5.082 RESID 18 (S): HA 5.024 5.024 4.469 0.555 RESID 18 (S): CA 56.996 56.996 59.768 -2.772 RESID 18 (S): CB 65.549 65.549 63.252 2.297 RESID 19 (A): N 122.800 122.800 128.143 -5.343 RESID 19 (A): HA 4.993 4.993 4.585 0.408 RESID 19 (A): CA 50.637 50.637 52.137 -1.500 RESID 19 (A): CB 23.521 23.521 20.565 2.956 RESID 20 (T): N 115.578 115.578 115.923 -0.345 RESID 20 (T): HA 5.016 5.016 4.376 0.640 RESID 20 (T): CA 61.219 61.219 62.676 -1.457 RESID 20 (T): CB 71.159 71.159 69.417 1.742 RESID 21 (L): N 126.796 126.796 124.560 2.236 RESID 21 (L): HA 4.721 4.721 4.640 0.081 RESID 21 (L): CA 53.679 53.679 55.535 -1.856 RESID 21 (L): CB 44.900 44.900 42.673 2.227 RESID 22 (D): N 124.700 124.700 119.231 5.469 RESID 22 (D): HA 4.757 4.757 4.851 -0.094 RESID 22 (D): CA 54.017 54.017 53.272 0.745 RESID 22 (D): CB 41.983 41.983 43.500 -1.517 RESID 23 (I): N 124.629 124.629 122.007 2.622 RESID 23 (I): HA 4.031 4.031 4.413 -0.382 RESID 23 (I): CA 59.629 59.629 60.065 -0.436 RESID 23 (I): CB 38.062 38.062 39.671 -1.609 RESID 24 (S): N 125.361 125.361 125.729 -0.368 RESID 24 (S): HA 4.398 4.398 4.552 -0.154 RESID 24 (S): CA 58.184 58.184 59.380 -1.196 RESID 24 (S): CB 64.557 64.557 63.739 0.818 RESID 25 (K): N 124.630 124.630 122.638 1.992 RESID 25 (K): HA 4.181 4.181 4.534 -0.353 RESID 25 (K): CA 58.427 58.427 56.099 2.328 RESID 25 (K): CB 32.042 32.042 32.962 -0.921 RESID 26 (Q): N 117.379 117.379 119.645 -2.266 RESID 26 (Q): HA 4.066 4.066 4.591 -0.525 RESID 26 (Q): CA 59.321 59.321 55.665 3.656 RESID 26 (Q): CB 28.773 28.773 30.179 -1.406 RESID 27 (W): N 118.412 118.412 124.256 -5.844 RESID 27 (W): HA 4.561 4.561 4.873 -0.312 RESID 27 (W): CA 60.228 60.228 57.155 3.073 RESID 27 (W): CB 30.121 30.121 30.299 -0.178 RESID 28 (S): N 117.604 117.604 117.162 0.442 RESID 28 (S): HA 4.009 4.009 4.350 -0.341 RESID 28 (S): CA 62.130 62.130 58.127 4.003 RESID 28 (S): CB 62.273 62.273 61.469 0.804 RESID 29 (N): N 121.383 121.383 118.494 2.889 RESID 29 (N): HA 4.595 4.595 4.704 -0.109 RESID 29 (N): CA 55.824 55.824 53.013 2.811 RESID 29 (N): CB 38.163 38.163 39.186 -1.023 RESID 30 (V): CA 56.222 56.222 62.179 -5.957 RESID 30 (V): CB 29.494 29.494 29.489 0.005 RESID 31 (F): N 121.135 121.135 118.916 2.219 RESID 31 (F): HA 3.517 3.517 3.914 -0.397 RESID 31 (F): CA 62.835 62.835 58.472 4.363 RESID 31 (F): CB 40.156 40.156 36.357 3.799 RESID 32 (N): N 117.099 117.099 118.772 -1.673 RESID 32 (N): HA 4.368 4.368 4.347 0.021 RESID 32 (N): CA 57.015 57.015 56.174 0.841 RESID 32 (N): CB 38.839 38.839 38.646 0.193 RESID 33 (I): N 120.541 120.541 118.570 1.971 RESID 33 (I): HA 3.789 3.789 4.020 -0.231 RESID 33 (I): CA 64.520 64.520 63.508 1.012 RESID 33 (I): CB 38.339 38.339 37.064 1.275 RESID 34 (L): N 121.099 121.099 118.256 2.843 RESID 34 (L): HA 3.858 3.858 3.677 0.181 RESID 34 (L): CA 57.819 57.819 57.806 0.013 RESID 34 (L): CB 40.665 40.665 41.164 -0.499 RESID 35 (R): N 122.638 122.638 120.054 2.584 RESID 35 (R): HA 3.856 3.856 4.106 -0.250 RESID 35 (R): CA 59.121 59.121 59.419 -0.298 RESID 35 (R): CB 29.849 29.849 30.148 -0.298 RESID 36 (E): N 120.533 120.533 119.166 1.367 RESID 36 (E): HA 4.110 4.110 4.175 -0.065 RESID 36 (E): CA 58.210 58.210 58.792 -0.583 RESID 36 (E): CB 29.729 29.729 29.545 0.184 RESID 37 (N): N 115.321 115.321 115.092 0.229 RESID 37 (N): HA 4.838 4.838 4.978 -0.140 RESID 37 (N): CA 53.744 53.744 53.430 0.314 RESID 37 (N): CB 40.546 40.546 39.307 1.239 RESID 38 (D): N 111.921 111.921 118.912 -6.991 RESID 38 (D): HA 4.685 4.685 4.444 0.241 RESID 38 (D): CA 56.511 56.511 55.197 1.314 RESID 38 (D): CB 38.202 38.202 39.626 -1.424 RESID 39 (F): N 114.378 114.378 119.400 -5.022 RESID 39 (F): HA 4.584 4.584 4.559 0.025 RESID 39 (F): CA 59.418 59.418 57.041 2.377 RESID 39 (F): CB 38.965 38.965 39.603 -0.638 RESID 40 (E): N 115.531 115.531 118.942 -3.411 RESID 40 (E): HA 3.908 3.908 4.128 -0.220 RESID 40 (E): CA 56.255 56.255 56.114 0.141 RESID 40 (E): CB 28.726 28.726 28.514 0.212 RESID 41 (P): HA 5.293 5.293 4.627 0.666 RESID 41 (P): CA 61.899 61.899 62.618 -0.719 RESID 41 (P): CB 33.151 33.151 32.640 0.511 RESID 42 (K): N 118.255 118.255 119.414 -1.159 RESID 42 (K): HA 4.700 4.700 4.474 0.226 RESID 42 (K): CA 55.476 55.476 55.389 0.087 RESID 42 (K): CB 36.723 36.723 32.873 3.850 RESID 43 (F): N 122.245 122.245 117.422 4.823 RESID 43 (F): HA 5.445 5.445 4.810 0.635 RESID 43 (F): CA 57.496 57.496 56.376 1.120 RESID 43 (F): CB 41.129 41.129 39.724 1.405 RESID 44 (L): N 124.272 124.272 122.797 1.475 RESID 44 (L): HA 4.813 4.813 4.777 0.036 RESID 44 (L): CA 53.210 53.210 54.881 -1.671 RESID 44 (L): CB 44.365 44.365 43.494 0.871 RESID 45 (C): N 120.218 120.218 121.364 -1.146 RESID 45 (C): HA 5.190 5.190 4.966 0.224 RESID 45 (C): CA 56.881 56.881 57.769 -0.888 RESID 45 (C): CB 30.509 30.509 29.702 0.807 RESID 46 (E): N 127.444 127.444 120.838 6.606 RESID 46 (E): HA 4.602 4.602 4.592 0.010 RESID 46 (E): CA 55.198 55.198 55.821 -0.623 RESID 46 (E): CB 32.378 32.378 31.140 1.238 RESID 47 (V): N 126.664 126.664 124.024 2.640 RESID 47 (V): HA 4.732 4.732 4.184 0.548 RESID 47 (V): CA 61.110 61.110 62.281 -1.171 RESID 47 (V): CB 33.464 33.464 32.785 0.679 RESID 48 (K): N 124.434 124.434 127.367 -2.933 RESID 48 (K): HA 4.867 4.867 5.047 -0.180 RESID 48 (K): CA 54.152 54.152 54.389 -0.237 RESID 48 (K): CB 36.771 36.771 33.580 3.191 RESID 49 (L): N 124.048 124.048 120.589 3.459 RESID 49 (L): HA 4.911 4.911 4.695 0.216 RESID 49 (L): CA 53.967 53.967 54.471 -0.504 RESID 49 (L): CB 45.981 45.981 40.352 5.629 RESID 50 (A): N 130.149 130.149 126.906 3.243 RESID 50 (A): HA 5.840 5.840 4.550 1.290 RESID 50 (A): CA 49.275 49.275 51.431 -2.156 RESID 50 (A): CB 23.034 23.034 18.271 4.763 RESID 51 (F): N 115.001 115.001 122.217 -7.216 RESID 51 (F): HA 4.811 4.811 5.016 -0.205 RESID 51 (F): CA 56.735 56.735 55.333 1.402 RESID 51 (F): CB 39.262 39.262 41.331 -2.069 RESID 52 (K): N 122.139 122.139 122.349 -0.210 RESID 52 (K): HA 4.904 4.904 4.739 0.165 RESID 52 (K): CA 55.370 55.370 55.372 -0.002 RESID 52 (K): CB 34.075 34.075 33.474 0.601 RESID 53 (C): N 125.893 125.893 128.880 -2.987 RESID 53 (C): HA 4.801 4.801 4.669 0.132 RESID 53 (C): CA 58.656 58.656 58.610 0.046 RESID 53 (C): CB 28.954 28.954 27.910 1.044 RESID 54 (D): N 131.027 131.027 127.214 3.813 RESID 54 (D): HA 4.356 4.356 4.355 0.001 RESID 54 (D): CA 55.789 55.789 55.688 0.101 RESID 54 (D): CB 39.842 39.842 40.478 -0.636 RESID 55 (G): N 104.172 104.172 103.689 0.483 RESID 55 (G): CA 45.685 45.685 44.856 0.829 RESID 56 (E): N 120.557 120.557 121.916 -1.359 RESID 56 (E): HA 4.639 4.639 4.647 -0.008 RESID 56 (E): CA 54.069 54.069 55.008 -0.938 RESID 56 (E): CB 33.498 33.498 30.530 2.968 RESID 57 (I): N 123.029 123.029 125.024 -1.995 RESID 57 (I): HA 4.356 4.356 4.644 -0.288 RESID 57 (I): CA 59.809 59.809 59.832 -0.023 RESID 57 (I): CB 36.876 36.876 37.005 -0.129 RESID 58 (K): N 130.275 130.275 129.633 0.642 RESID 58 (K): HA 4.190 4.190 4.473 -0.283 RESID 58 (K): CA 52.259 52.259 53.205 -0.946 RESID 58 (K): CB 33.114 33.114 34.479 -1.365 RESID 59 (T): N 112.811 112.811 115.627 -2.816 RESID 59 (T): HA 5.100 5.100 4.655 0.445 RESID 59 (T): CA 60.409 60.409 61.167 -0.758 RESID 59 (T): CB 70.886 70.886 68.616 2.270 RESID 60 (F): N 121.789 121.789 126.103 -4.314 RESID 60 (F): HA 4.768 4.768 4.761 0.007 RESID 60 (F): CA 57.623 57.623 57.657 -0.034 RESID 60 (F): CB 44.138 44.138 42.696 1.442 RESID 61 (S): N 116.498 116.498 115.724 0.774 RESID 61 (S): HA 4.876 4.876 4.625 0.251 RESID 61 (S): CA 58.232 58.232 57.625 0.607 RESID 61 (S): CB 64.611 64.611 65.078 -0.467 RESID 62 (D): N 117.813 117.813 122.451 -4.638 RESID 62 (D): HA 5.076 5.076 4.869 0.207 RESID 62 (D): CA 53.246 53.246 53.831 -0.585 RESID 62 (D): CB 44.175 44.175 42.725 1.450 RESID 63 (L): N 122.385 122.385 123.528 -1.143 RESID 63 (L): HA 3.823 3.823 4.260 -0.437 RESID 63 (L): CA 56.818 56.818 57.234 -0.416 RESID 63 (L): CB 41.975 41.975 42.449 -0.474 RESID 64 (Q): N 121.981 121.981 120.494 1.487 RESID 64 (Q): HA 4.010 4.010 4.211 -0.201 RESID 64 (Q): CA 59.379 59.379 58.850 0.529 RESID 64 (Q): CB 27.595 27.595 28.480 -0.885 RESID 65 (S): N 118.758 118.758 115.269 3.489 RESID 65 (S): HA 4.220 4.220 4.355 -0.135 RESID 65 (S): CA 62.205 62.205 60.935 1.270 RESID 65 (S): CB 62.355 62.355 62.758 -0.403 RESID 66 (L): N 125.879 125.879 123.900 1.979 RESID 66 (L): HA 3.181 3.181 4.006 -0.825 RESID 66 (L): CA 58.139 58.139 57.280 0.859 RESID 66 (L): CB 41.269 41.269 41.121 0.148 RESID 67 (R): N 121.270 121.270 119.394 1.876 RESID 67 (R): HA 3.611 3.611 3.929 -0.318 RESID 67 (R): CA 59.995 59.995 59.737 0.258 RESID 67 (R): CB 29.825 29.825 29.997 -0.172 RESID 68 (K): N 120.624 120.624 118.544 2.080 RESID 68 (K): HA 3.951 3.951 4.069 -0.118 RESID 68 (K): CA 59.482 59.482 59.592 -0.110 RESID 68 (K): CB 32.293 32.293 32.258 0.035 RESID 69 (F): N 122.104 122.104 119.726 2.378 RESID 69 (F): HA 4.256 4.256 4.338 -0.082 RESID 69 (F): CA 61.215 61.215 60.961 0.254 RESID 69 (F): CB 40.171 40.171 39.384 0.787 RESID 70 (A): N 121.297 121.297 119.669 1.628 RESID 70 (A): HA 3.732 3.732 4.169 -0.437 RESID 70 (A): CA 54.455 54.455 54.639 -0.184 RESID 70 (A): CB 18.697 18.697 18.060 0.637 RESID 71 (S): N 109.734 109.734 112.497 -2.763 RESID 71 (S): HA 3.948 3.948 4.297 -0.349 RESID 71 (S): CA 60.995 60.995 60.523 0.472 RESID 71 (S): CB 63.451 63.451 63.390 0.061 RESID 72 (Q): N 118.485 118.485 116.005 2.480 RESID 72 (Q): HA 4.307 4.307 4.270 0.037 RESID 72 (Q): CA 55.144 55.144 55.796 -0.652 RESID 72 (Q): CB 29.619 29.619 29.006 0.613 RESID 73 (K): N 121.680 121.680 122.674 -0.994 RESID 73 (K): HA 4.597 4.597 4.514 0.083 RESID 73 (K): CA 53.219 53.219 54.312 -1.093 RESID 73 (K): CB 33.143 33.143 32.927 0.216 RESID 74 (S): CA 62.000 62.000 61.462 0.538 RESID 74 (S): CB 62.392 62.392 62.893 -0.501 RESID 75 (S): N 115.269 115.269 116.978 -1.709 RESID 75 (S): HA 4.299 4.299 4.355 -0.056 RESID 75 (S): CA 59.939 59.939 61.215 -1.276 RESID 75 (S): CB 62.592 62.592 63.117 -0.525 RESID 76 (M): N 119.989 119.989 120.558 -0.569 RESID 76 (M): HA 4.338 4.338 4.476 -0.138 RESID 76 (M): CA 57.159 57.159 57.569 -0.409 RESID 76 (M): CB 34.819 34.819 32.983 1.836 RESID 77 (K): N 121.432 121.432 120.307 1.125 RESID 77 (K): HA 3.613 3.613 4.066 -0.453 RESID 77 (K): CA 60.133 60.133 59.415 0.718 RESID 77 (K): CB 32.259 32.259 32.582 -0.323 RESID 78 (E): N 117.200 117.200 114.650 2.550 RESID 78 (E): HA 4.129 4.129 4.374 -0.245 RESID 78 (E): CA 57.530 57.530 55.612 1.918 RESID 78 (E): CB 29.525 29.525 29.447 0.078 RESID 79 (L): N 119.315 119.315 119.200 0.115 RESID 79 (L): HA 4.024 4.024 4.240 -0.216 RESID 79 (L): CA 57.082 57.082 56.884 0.198 RESID 79 (L): CB 42.871 42.871 42.665 0.206 RESID 80 (L): N 114.760 114.760 118.821 -4.061 RESID 80 (L): HA 4.296 4.296 4.137 0.159 RESID 80 (L): CA 53.874 53.874 56.036 -2.162 RESID 80 (L): CB 41.708 41.708 40.458 1.250 RESID 81 (K): N 120.468 120.468 118.341 2.127 RESID 81 (K): HA 3.912 3.912 4.066 -0.154 RESID 81 (K): CA 59.201 59.201 59.018 0.183 RESID 81 (K): CB 32.409 32.409 31.539 0.870 RESID 82 (D): N 118.031 118.031 118.528 -0.497 RESID 82 (D): HA 4.693 4.693 4.461 0.232 RESID 82 (D): CA 55.118 55.118 56.882 -1.764 RESID 82 (D): CB 41.445 41.445 41.346 0.099 RESID 83 (V): N 115.842 115.842 115.273 0.569 RESID 83 (V): HA 4.192 4.192 4.175 0.017 RESID 83 (V): CA 61.812 61.812 63.501 -1.688 RESID 83 (V): CB 32.753 32.753 32.422 0.331 RESID 84 (L): N 123.084 123.084 123.099 -0.015 RESID 84 (L): HA 4.542 4.542 4.815 -0.273 RESID 84 (L): CA 52.038 52.038 52.008 0.030 RESID 84 (L): CB 42.140 42.140 41.842 0.298 RESID 85 (P): HA 4.336 4.336 4.378 -0.042 RESID 85 (P): CA 62.853 62.853 62.762 0.091 RESID 85 (P): CB 32.178 32.178 31.625 0.553 RESID 86 (Q): N 121.533 121.533 123.637 -2.104 RESID 86 (Q): HA 4.144 4.144 4.455 -0.311 RESID 86 (Q): CA 55.689 55.689 54.405 1.284 RESID 86 (Q): CB 29.618 29.618 29.127 0.491 RESID 87 (K): N 123.688 123.688 124.466 -0.778 RESID 87 (K): HA 4.246 4.246 4.147 0.099 RESID 87 (K): CA 56.241 56.241 57.901 -1.660 RESID 87 (K): CB 33.528 33.528 32.759 0.769 N HA C CA CB H RESID 4 (M): -0.163 0.064 ----- -1.777 -0.001 ----- RESID 5 (D): 4.233 -0.252 ----- 1.452 -0.943 ----- RESID 6 (E): 1.675 -0.225 ----- 0.052 -0.796 ----- RESID 7 (G): -0.602 ----- ----- -0.067 ----- ----- RESID 8 (A): -5.755 -0.058 ----- 0.012 1.049 ----- RESID 9 (V): -2.695 0.094 ----- -0.199 1.361 ----- RESID 10 (L): -0.279 0.074 ----- -0.262 1.844 ----- RESID 11 (T): ----- 0.770 ----- -1.805 2.201 ----- RESID 12 (L): ----- -0.134 ----- -0.694 -0.523 ----- RESID 13 (A): 1.640 -0.348 ----- 0.375 0.479 ----- RESID 14 (A): -1.759 0.013 ----- 0.155 -0.582 ----- RESID 15 (D): -2.134 -0.039 ----- -2.249 -0.522 ----- RESID 16 (L): -3.986 -0.805 ----- 1.151 -1.877 ----- RESID 17 (S): -2.214 -0.082 ----- 0.986 -0.324 ----- RESID 18 (S): -5.082 0.555 ----- -2.772 2.297 ----- RESID 19 (A): -5.343 0.408 ----- -1.500 2.956 ----- RESID 20 (T): -0.345 0.640 ----- -1.457 1.742 ----- RESID 21 (L): 2.236 0.081 ----- -1.856 2.227 ----- RESID 22 (D): 5.469 -0.094 ----- 0.745 -1.517 ----- RESID 23 (I): 2.622 -0.382 ----- -0.436 -1.609 ----- RESID 24 (S): -0.368 -0.154 ----- -1.196 0.818 ----- RESID 25 (K): 1.992 -0.353 ----- 2.328 -0.921 ----- RESID 26 (Q): -2.266 -0.525 ----- 3.656 -1.406 ----- RESID 27 (W): -5.844 -0.312 ----- 3.073 -0.178 ----- RESID 28 (S): 0.442 -0.341 ----- 4.003 0.804 ----- RESID 29 (N): 2.889 -0.109 ----- 2.811 -1.023 ----- RESID 30 (V): ----- ----- ----- -5.957 0.005 ----- RESID 31 (F): 2.219 -0.397 ----- 4.363 3.799 ----- RESID 32 (N): -1.673 0.021 ----- 0.841 0.193 ----- RESID 33 (I): 1.971 -0.231 ----- 1.012 1.275 ----- RESID 34 (L): 2.843 0.181 ----- 0.013 -0.499 ----- RESID 35 (R): 2.584 -0.250 ----- -0.298 -0.298 ----- RESID 36 (E): 1.367 -0.065 ----- -0.583 0.184 ----- RESID 37 (N): 0.229 -0.140 ----- 0.314 1.239 ----- RESID 38 (D): -6.991 0.241 ----- 1.314 -1.424 ----- RESID 39 (F): -5.022 0.025 ----- 2.377 -0.638 ----- RESID 40 (E): -3.411 -0.220 ----- 0.141 0.212 ----- RESID 41 (P): ----- 0.666 ----- -0.719 0.511 ----- RESID 42 (K): -1.159 0.226 ----- 0.087 3.850 ----- RESID 43 (F): 4.823 0.635 ----- 1.120 1.405 ----- RESID 44 (L): 1.475 0.036 ----- -1.671 0.871 ----- RESID 45 (C): -1.146 0.224 ----- -0.888 0.807 ----- RESID 46 (E): 6.606 0.010 ----- -0.623 1.238 ----- RESID 47 (V): 2.640 0.548 ----- -1.171 0.679 ----- RESID 48 (K): -2.933 -0.180 ----- -0.237 3.191 ----- RESID 49 (L): 3.459 0.216 ----- -0.504 5.629 ----- RESID 50 (A): 3.243 1.290 ----- -2.156 4.763 ----- RESID 51 (F): -7.216 -0.205 ----- 1.402 -2.069 ----- RESID 52 (K): -0.210 0.165 ----- -0.002 0.601 ----- RESID 53 (C): -2.987 0.132 ----- 0.046 1.044 ----- RESID 54 (D): 3.813 0.001 ----- 0.101 -0.636 ----- RESID 55 (G): 0.483 ----- ----- 0.829 ----- ----- RESID 56 (E): -1.359 -0.008 ----- -0.938 2.968 ----- RESID 57 (I): -1.995 -0.288 ----- -0.023 -0.129 ----- RESID 58 (K): 0.642 -0.283 ----- -0.946 -1.365 ----- RESID 59 (T): -2.816 0.445 ----- -0.758 2.270 ----- RESID 60 (F): -4.314 0.007 ----- -0.034 1.442 ----- RESID 61 (S): 0.774 0.251 ----- 0.607 -0.467 ----- RESID 62 (D): -4.638 0.207 ----- -0.585 1.450 ----- RESID 63 (L): -1.143 -0.437 ----- -0.416 -0.474 ----- RESID 64 (Q): 1.487 -0.201 ----- 0.529 -0.885 ----- RESID 65 (S): 3.489 -0.135 ----- 1.270 -0.403 ----- RESID 66 (L): 1.979 -0.825 ----- 0.859 0.148 ----- RESID 67 (R): 1.876 -0.318 ----- 0.258 -0.172 ----- RESID 68 (K): 2.080 -0.118 ----- -0.110 0.035 ----- RESID 69 (F): 2.378 -0.082 ----- 0.254 0.787 ----- RESID 70 (A): 1.628 -0.437 ----- -0.184 0.637 ----- RESID 71 (S): -2.763 -0.349 ----- 0.472 0.061 ----- RESID 72 (Q): 2.480 0.037 ----- -0.652 0.613 ----- RESID 73 (K): -0.994 0.083 ----- -1.093 0.216 ----- RESID 74 (S): ----- ----- ----- 0.538 -0.501 ----- RESID 75 (S): -1.709 -0.056 ----- -1.276 -0.525 ----- RESID 76 (M): -0.569 -0.138 ----- -0.409 1.836 ----- RESID 77 (K): 1.125 -0.453 ----- 0.718 -0.323 ----- RESID 78 (E): 2.550 -0.245 ----- 1.918 0.078 ----- RESID 79 (L): 0.115 -0.216 ----- 0.198 0.206 ----- RESID 80 (L): -4.061 0.159 ----- -2.162 1.250 ----- RESID 81 (K): 2.127 -0.154 ----- 0.183 0.870 ----- RESID 82 (D): -0.497 0.232 ----- -1.764 0.099 ----- RESID 83 (V): 0.569 0.017 ----- -1.688 0.331 ----- RESID 84 (L): -0.015 -0.273 ----- 0.030 0.298 ----- RESID 85 (P): ----- -0.042 ----- 0.091 0.553 ----- RESID 86 (Q): -2.104 -0.311 ----- 1.284 0.491 ----- RESID 87 (K): -0.778 0.099 ----- -1.660 0.769 ----- DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 78 Average Difference: 0.193 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 83 Average Difference: 0.041 +/- 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: 1.518 ppm Count: 85 Average Difference: 0.009 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 83 Average Difference: -0.544 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.596 -0.345 RESID 3 (L): CA 55.335 55.335 54.519 0.816 RESID 3 (L): CB 42.301 42.301 42.699 -0.398 RESID 4 (M): N 121.761 121.761 118.532 3.229 RESID 4 (M): HA 4.422 4.422 4.146 0.276 RESID 4 (M): CA 55.404 55.404 55.720 -0.316 RESID 4 (M): CB 33.059 33.059 30.881 2.179 RESID 5 (D): N 122.449 122.449 118.721 3.728 RESID 5 (D): HA 4.579 4.579 4.648 -0.069 RESID 5 (D): CA 54.696 54.696 54.213 0.483 RESID 5 (D): CB 41.307 41.307 41.845 -0.538 RESID 6 (E): N 121.856 121.856 125.257 -3.401 RESID 6 (E): HA 4.274 4.274 4.504 -0.230 RESID 6 (E): CA 56.907 56.907 56.225 0.682 RESID 6 (E): CB 30.047 30.047 31.293 -1.246 RESID 7 (G): N 110.268 110.268 111.922 -1.654 RESID 7 (G): CA 45.538 45.538 45.141 0.397 RESID 8 (A): N 123.141 123.141 129.480 -6.339 RESID 8 (A): HA 4.523 4.523 4.529 -0.006 RESID 8 (A): CA 51.850 51.850 51.614 0.236 RESID 8 (A): CB 20.732 20.732 19.174 1.558 RESID 9 (V): N 120.521 120.521 125.322 -4.801 RESID 9 (V): HA 4.219 4.219 4.120 0.099 RESID 9 (V): CA 61.901 61.901 63.191 -1.290 RESID 9 (V): CB 33.936 33.936 30.756 3.180 RESID 10 (L): N 128.790 128.790 127.977 0.813 RESID 10 (L): HA 4.659 4.659 4.870 -0.211 RESID 10 (L): CA 54.202 54.202 54.888 -0.686 RESID 10 (L): CB 43.815 43.815 44.688 -0.873 RESID 11 (T): HA 5.349 5.349 4.600 0.749 RESID 11 (T): CA 60.386 60.386 61.857 -1.471 RESID 11 (T): CB 72.001 72.001 69.612 2.389 RESID 12 (L): HA 4.461 4.461 4.619 -0.158 RESID 12 (L): CA 54.421 54.421 55.064 -0.643 RESID 12 (L): CB 43.433 43.433 44.439 -1.006 RESID 13 (A): N 125.942 125.942 127.772 -1.830 RESID 13 (A): HA 4.311 4.311 4.439 -0.128 RESID 13 (A): CA 51.973 51.973 51.681 0.292 RESID 13 (A): CB 20.258 20.258 19.806 0.452 RESID 14 (A): N 125.619 125.619 127.333 -1.714 RESID 14 (A): HA 4.121 4.121 4.275 -0.154 RESID 14 (A): CA 54.677 54.677 52.264 2.413 RESID 14 (A): CB 18.366 18.366 18.257 0.109 RESID 15 (D): N 114.584 114.584 123.475 -8.891 RESID 15 (D): HA 4.482 4.482 4.313 0.169 RESID 15 (D): CA 52.858 52.858 56.449 -3.591 RESID 15 (D): CB 40.064 40.064 39.853 0.210 RESID 16 (L): N 115.700 115.700 121.224 -5.524 RESID 16 (L): HA 3.667 3.667 4.074 -0.407 RESID 16 (L): CA 56.389 56.389 57.591 -1.202 RESID 16 (L): CB 40.261 40.261 41.785 -1.524 RESID 17 (S): N 112.160 112.160 114.200 -2.040 RESID 17 (S): HA 4.389 4.389 4.408 -0.019 RESID 17 (S): CA 59.732 59.732 60.635 -0.903 RESID 17 (S): CB 64.092 64.092 62.967 1.125 RESID 18 (S): N 114.973 114.973 117.121 -2.148 RESID 18 (S): HA 5.024 5.024 4.472 0.552 RESID 18 (S): CA 56.996 56.996 58.452 -1.456 RESID 18 (S): CB 65.549 65.549 63.221 2.328 RESID 19 (A): N 122.800 122.800 123.329 -0.529 RESID 19 (A): HA 4.993 4.993 4.290 0.703 RESID 19 (A): CA 50.637 50.637 52.578 -1.941 RESID 19 (A): CB 23.521 23.521 19.368 4.153 RESID 20 (T): N 115.578 115.578 114.971 0.607 RESID 20 (T): HA 5.016 5.016 4.508 0.508 RESID 20 (T): CA 61.219 61.219 61.709 -0.489 RESID 20 (T): CB 71.159 71.159 69.757 1.402 RESID 21 (L): N 126.796 126.796 123.208 3.588 RESID 21 (L): HA 4.721 4.721 4.706 0.015 RESID 21 (L): CA 53.679 53.679 54.030 -0.351 RESID 21 (L): CB 44.900 44.900 43.324 1.577 RESID 22 (D): N 124.700 124.700 121.827 2.873 RESID 22 (D): HA 4.757 4.757 4.805 -0.048 RESID 22 (D): CA 54.017 54.017 53.653 0.364 RESID 22 (D): CB 41.983 41.983 43.088 -1.105 RESID 23 (I): N 124.629 124.629 123.979 0.650 RESID 23 (I): HA 4.031 4.031 4.327 -0.296 RESID 23 (I): CA 59.629 59.629 60.956 -1.327 RESID 23 (I): CB 38.062 38.062 38.208 -0.146 RESID 24 (S): N 125.361 125.361 122.775 2.586 RESID 24 (S): HA 4.398 4.398 4.748 -0.350 RESID 24 (S): CA 58.184 58.184 57.258 0.926 RESID 24 (S): CB 64.557 64.557 65.937 -1.380 RESID 25 (K): N 124.630 124.630 124.656 -0.026 RESID 25 (K): HA 4.181 4.181 4.214 -0.033 RESID 25 (K): CA 58.427 58.427 55.719 2.708 RESID 25 (K): CB 32.042 32.042 30.807 1.235 RESID 26 (Q): N 117.379 117.379 121.979 -4.600 RESID 26 (Q): HA 4.066 4.066 4.477 -0.411 RESID 26 (Q): CA 59.321 59.321 55.010 4.311 RESID 26 (Q): CB 28.773 28.773 29.711 -0.938 RESID 27 (W): N 118.412 118.412 120.881 -2.469 RESID 27 (W): HA 4.561 4.561 5.006 -0.445 RESID 27 (W): CA 60.228 60.228 56.750 3.478 RESID 27 (W): CB 30.121 30.121 30.247 -0.126 RESID 28 (S): N 117.604 117.604 117.154 0.450 RESID 28 (S): HA 4.009 4.009 4.570 -0.561 RESID 28 (S): CA 62.130 62.130 57.702 4.428 RESID 28 (S): CB 62.273 62.273 63.373 -1.100 RESID 29 (N): N 121.383 121.383 120.773 0.610 RESID 29 (N): HA 4.595 4.595 4.376 0.219 RESID 29 (N): CA 55.824 55.824 53.661 2.163 RESID 29 (N): CB 38.163 38.163 37.762 0.401 RESID 30 (V): CA 56.222 56.222 65.278 -9.056 RESID 30 (V): CB 29.494 29.494 31.590 -2.096 RESID 31 (F): N 121.135 121.135 113.698 7.437 RESID 31 (F): HA 3.517 3.517 4.620 -1.103 RESID 31 (F): CA 62.835 62.835 57.628 5.207 RESID 31 (F): CB 40.156 40.156 37.585 2.571 RESID 32 (N): N 117.099 117.099 120.510 -3.411 RESID 32 (N): HA 4.368 4.368 4.727 -0.359 RESID 32 (N): CA 57.015 57.015 56.410 0.605 RESID 32 (N): CB 38.839 38.839 38.854 -0.015 RESID 33 (I): N 120.541 120.541 119.658 0.883 RESID 33 (I): HA 3.789 3.789 3.729 0.060 RESID 33 (I): CA 64.520 64.520 64.155 0.365 RESID 33 (I): CB 38.339 38.339 37.060 1.279 RESID 34 (L): N 121.099 121.099 117.737 3.362 RESID 34 (L): HA 3.858 3.858 3.835 0.023 RESID 34 (L): CA 57.819 57.819 57.538 0.281 RESID 34 (L): CB 40.665 40.665 41.089 -0.424 RESID 35 (R): N 122.638 122.638 120.377 2.261 RESID 35 (R): HA 3.856 3.856 4.171 -0.315 RESID 35 (R): CA 59.121 59.121 59.262 -0.141 RESID 35 (R): CB 29.849 29.849 29.926 -0.077 RESID 36 (E): N 120.533 120.533 118.034 2.499 RESID 36 (E): HA 4.110 4.110 4.240 -0.130 RESID 36 (E): CA 58.210 58.210 58.314 -0.104 RESID 36 (E): CB 29.729 29.729 29.587 0.142 RESID 37 (N): N 115.321 115.321 115.727 -0.406 RESID 37 (N): HA 4.838 4.838 4.980 -0.142 RESID 37 (N): CA 53.744 53.744 53.599 0.145 RESID 37 (N): CB 40.546 40.546 39.159 1.387 RESID 38 (D): N 111.921 111.921 118.459 -6.538 RESID 38 (D): HA 4.685 4.685 4.452 0.233 RESID 38 (D): CA 56.511 56.511 55.254 1.257 RESID 38 (D): CB 38.202 38.202 39.592 -1.390 RESID 39 (F): N 114.378 114.378 118.506 -4.128 RESID 39 (F): HA 4.584 4.584 4.570 0.014 RESID 39 (F): CA 59.418 59.418 56.872 2.546 RESID 39 (F): CB 38.965 38.965 39.548 -0.583 RESID 40 (E): N 115.531 115.531 119.198 -3.667 RESID 40 (E): HA 3.908 3.908 4.181 -0.273 RESID 40 (E): CA 56.255 56.255 55.771 0.484 RESID 40 (E): CB 28.726 28.726 29.286 -0.560 RESID 41 (P): HA 5.293 5.293 4.503 0.790 RESID 41 (P): CA 61.899 61.899 62.850 -0.951 RESID 41 (P): CB 33.151 33.151 32.363 0.788 RESID 42 (K): N 118.255 118.255 120.212 -1.957 RESID 42 (K): HA 4.700 4.700 4.564 0.136 RESID 42 (K): CA 55.476 55.476 55.462 0.014 RESID 42 (K): CB 36.723 36.723 33.858 2.865 RESID 43 (F): N 122.245 122.245 119.204 3.041 RESID 43 (F): HA 5.445 5.445 4.514 0.931 RESID 43 (F): CA 57.496 57.496 58.006 -0.510 RESID 43 (F): CB 41.129 41.129 39.536 1.593 RESID 44 (L): N 124.272 124.272 123.851 0.421 RESID 44 (L): HA 4.813 4.813 4.298 0.515 RESID 44 (L): CA 53.210 53.210 55.768 -2.558 RESID 44 (L): CB 44.365 44.365 41.051 3.314 RESID 45 (C): N 120.218 120.218 124.436 -4.218 RESID 45 (C): HA 5.190 5.190 4.661 0.529 RESID 45 (C): CA 56.881 56.881 56.700 0.181 RESID 45 (C): CB 30.509 30.509 30.809 -0.300 RESID 46 (E): N 127.444 127.444 124.296 3.148 RESID 46 (E): HA 4.602 4.602 4.366 0.236 RESID 46 (E): CA 55.198 55.198 57.354 -2.156 RESID 46 (E): CB 32.378 32.378 29.320 3.058 RESID 47 (V): N 126.664 126.664 123.660 3.004 RESID 47 (V): HA 4.732 4.732 4.502 0.230 RESID 47 (V): CA 61.110 61.110 60.592 0.518 RESID 47 (V): CB 33.464 33.464 34.614 -1.150 RESID 48 (K): N 124.434 124.434 120.279 4.155 RESID 48 (K): HA 4.867 4.867 4.546 0.321 RESID 48 (K): CA 54.152 54.152 54.959 -0.807 RESID 48 (K): CB 36.771 36.771 32.404 4.367 RESID 49 (L): N 124.048 124.048 126.702 -2.654 RESID 49 (L): HA 4.911 4.911 4.365 0.546 RESID 49 (L): CA 53.967 53.967 54.179 -0.213 RESID 49 (L): CB 45.981 45.981 41.966 4.015 RESID 50 (A): N 130.149 130.149 129.554 0.595 RESID 50 (A): HA 5.840 5.840 4.893 0.947 RESID 50 (A): CA 49.275 49.275 50.918 -1.643 RESID 50 (A): CB 23.034 23.034 18.765 4.269 RESID 51 (F): N 115.001 115.001 121.930 -6.929 RESID 51 (F): HA 4.811 4.811 5.060 -0.249 RESID 51 (F): CA 56.735 56.735 55.410 1.325 RESID 51 (F): CB 39.262 39.262 41.576 -2.314 RESID 52 (K): N 122.139 122.139 122.096 0.043 RESID 52 (K): HA 4.904 4.904 4.678 0.226 RESID 52 (K): CA 55.370 55.370 55.609 -0.239 RESID 52 (K): CB 34.075 34.075 33.316 0.760 RESID 53 (C): N 125.893 125.893 128.518 -2.625 RESID 53 (C): HA 4.801 4.801 4.756 0.045 RESID 53 (C): CA 58.656 58.656 58.300 0.356 RESID 53 (C): CB 28.954 28.954 28.940 0.014 RESID 54 (D): N 131.027 131.027 127.262 3.765 RESID 54 (D): HA 4.356 4.356 4.368 -0.012 RESID 54 (D): CA 55.789 55.789 55.336 0.453 RESID 54 (D): CB 39.842 39.842 40.735 -0.893 RESID 55 (G): N 104.172 104.172 104.077 0.095 RESID 55 (G): CA 45.685 45.685 44.925 0.760 RESID 56 (E): N 120.557 120.557 122.151 -1.594 RESID 56 (E): HA 4.639 4.639 4.496 0.143 RESID 56 (E): CA 54.069 54.069 55.274 -1.205 RESID 56 (E): CB 33.498 33.498 30.365 3.133 RESID 57 (I): N 123.029 123.029 125.113 -2.084 RESID 57 (I): HA 4.356 4.356 4.456 -0.100 RESID 57 (I): CA 59.809 59.809 59.691 0.118 RESID 57 (I): CB 36.876 36.876 36.636 0.240 RESID 58 (K): N 130.275 130.275 129.403 0.872 RESID 58 (K): HA 4.190 4.190 4.146 0.044 RESID 58 (K): CA 52.259 52.259 53.137 -0.878 RESID 58 (K): CB 33.114 33.114 33.673 -0.559 RESID 59 (T): N 112.811 112.811 115.389 -2.578 RESID 59 (T): HA 5.100 5.100 4.586 0.514 RESID 59 (T): CA 60.409 60.409 60.849 -0.440 RESID 59 (T): CB 70.886 70.886 68.930 1.956 RESID 60 (F): N 121.789 121.789 126.463 -4.674 RESID 60 (F): HA 4.768 4.768 4.775 -0.007 RESID 60 (F): CA 57.623 57.623 57.190 0.433 RESID 60 (F): CB 44.138 44.138 42.269 1.869 RESID 61 (S): N 116.498 116.498 118.308 -1.810 RESID 61 (S): HA 4.876 4.876 4.642 0.234 RESID 61 (S): CA 58.232 58.232 58.234 -0.002 RESID 61 (S): CB 64.611 64.611 63.908 0.703 RESID 62 (D): N 117.813 117.813 119.181 -1.368 RESID 62 (D): HA 5.076 5.076 4.641 0.435 RESID 62 (D): CA 53.246 53.246 53.366 -0.120 RESID 62 (D): CB 44.175 44.175 42.625 1.550 RESID 63 (L): N 122.385 122.385 120.782 1.603 RESID 63 (L): HA 3.823 3.823 4.350 -0.527 RESID 63 (L): CA 56.818 56.818 56.790 0.028 RESID 63 (L): CB 41.975 41.975 42.229 -0.254 RESID 64 (Q): N 121.981 121.981 120.607 1.374 RESID 64 (Q): HA 4.010 4.010 3.956 0.054 RESID 64 (Q): CA 59.379 59.379 59.514 -0.135 RESID 64 (Q): CB 27.595 27.595 28.407 -0.812 RESID 65 (S): N 118.758 118.758 114.893 3.865 RESID 65 (S): HA 4.220 4.220 4.257 -0.037 RESID 65 (S): CA 62.205 62.205 61.365 0.840 RESID 65 (S): CB 62.355 62.355 63.155 -0.800 RESID 66 (L): N 125.879 125.879 122.833 3.046 RESID 66 (L): HA 3.181 3.181 3.054 0.127 RESID 66 (L): CA 58.139 58.139 56.632 1.507 RESID 66 (L): CB 41.269 41.269 41.150 0.119 RESID 67 (R): N 121.270 121.270 119.991 1.279 RESID 67 (R): HA 3.611 3.611 3.838 -0.227 RESID 67 (R): CA 59.995 59.995 59.864 0.131 RESID 67 (R): CB 29.825 29.825 29.908 -0.083 RESID 68 (K): N 120.624 120.624 117.453 3.171 RESID 68 (K): HA 3.951 3.951 4.009 -0.058 RESID 68 (K): CA 59.482 59.482 59.233 0.248 RESID 68 (K): CB 32.293 32.293 32.135 0.158 RESID 69 (F): N 122.104 122.104 118.410 3.694 RESID 69 (F): HA 4.256 4.256 4.435 -0.179 RESID 69 (F): CA 61.215 61.215 60.315 0.900 RESID 69 (F): CB 40.171 40.171 39.885 0.286 RESID 70 (A): N 121.297 121.297 121.783 -0.486 RESID 70 (A): HA 3.732 3.732 4.112 -0.380 RESID 70 (A): CA 54.455 54.455 54.443 0.012 RESID 70 (A): CB 18.697 18.697 18.338 0.359 RESID 71 (S): N 109.734 109.734 111.656 -1.922 RESID 71 (S): HA 3.948 3.948 4.304 -0.356 RESID 71 (S): CA 60.995 60.995 60.250 0.745 RESID 71 (S): CB 63.451 63.451 63.324 0.127 RESID 72 (Q): N 118.485 118.485 117.354 1.131 RESID 72 (Q): HA 4.307 4.307 4.308 -0.001 RESID 72 (Q): CA 55.144 55.144 56.425 -1.281 RESID 72 (Q): CB 29.619 29.619 29.468 0.151 RESID 73 (K): N 121.680 121.680 122.195 -0.515 RESID 73 (K): HA 4.597 4.597 4.438 0.159 RESID 73 (K): CA 53.219 53.219 54.853 -1.634 RESID 73 (K): CB 33.143 33.143 32.067 1.076 RESID 74 (S): CA 62.000 62.000 61.753 0.247 RESID 74 (S): CB 62.392 62.392 63.126 -0.734 RESID 75 (S): N 115.269 115.269 116.366 -1.097 RESID 75 (S): HA 4.299 4.299 4.320 -0.021 RESID 75 (S): CA 59.939 59.939 61.473 -1.534 RESID 75 (S): CB 62.592 62.592 63.124 -0.532 RESID 76 (M): N 119.989 119.989 121.119 -1.130 RESID 76 (M): HA 4.338 4.338 4.469 -0.131 RESID 76 (M): CA 57.159 57.159 57.989 -0.829 RESID 76 (M): CB 34.819 34.819 32.334 2.485 RESID 77 (K): N 121.432 121.432 119.882 1.550 RESID 77 (K): HA 3.613 3.613 4.089 -0.476 RESID 77 (K): CA 60.133 60.133 59.083 1.050 RESID 77 (K): CB 32.259 32.259 32.271 -0.012 RESID 78 (E): N 117.200 117.200 116.156 1.044 RESID 78 (E): HA 4.129 4.129 4.400 -0.271 RESID 78 (E): CA 57.530 57.530 55.974 1.556 RESID 78 (E): CB 29.525 29.525 29.657 -0.132 RESID 79 (L): N 119.315 119.315 118.802 0.513 RESID 79 (L): HA 4.024 4.024 4.362 -0.338 RESID 79 (L): CA 57.082 57.082 56.529 0.553 RESID 79 (L): CB 42.871 42.871 42.999 -0.128 RESID 80 (L): N 114.760 114.760 117.736 -2.976 RESID 80 (L): HA 4.296 4.296 4.390 -0.094 RESID 80 (L): CA 53.874 53.874 54.667 -0.793 RESID 80 (L): CB 41.708 41.708 40.774 0.934 RESID 81 (K): N 120.468 120.468 119.034 1.434 RESID 81 (K): HA 3.912 3.912 4.177 -0.265 RESID 81 (K): CA 59.201 59.201 58.929 0.272 RESID 81 (K): CB 32.409 32.409 31.588 0.821 RESID 82 (D): N 118.031 118.031 118.317 -0.286 RESID 82 (D): HA 4.693 4.693 4.461 0.232 RESID 82 (D): CA 55.118 55.118 56.687 -1.569 RESID 82 (D): CB 41.445 41.445 41.238 0.207 RESID 83 (V): N 115.842 115.842 115.155 0.687 RESID 83 (V): HA 4.192 4.192 4.106 0.086 RESID 83 (V): CA 61.812 61.812 63.093 -1.280 RESID 83 (V): CB 32.753 32.753 31.957 0.796 RESID 84 (L): N 123.084 123.084 122.214 0.870 RESID 84 (L): HA 4.542 4.542 4.821 -0.279 RESID 84 (L): CA 52.038 52.038 51.719 0.319 RESID 84 (L): CB 42.140 42.140 42.506 -0.366 RESID 85 (P): HA 4.336 4.336 4.523 -0.187 RESID 85 (P): CA 62.853 62.853 63.054 -0.201 RESID 85 (P): CB 32.178 32.178 29.739 2.439 RESID 86 (Q): N 121.533 121.533 120.464 1.069 RESID 86 (Q): HA 4.144 4.144 4.483 -0.339 RESID 86 (Q): CA 55.689 55.689 55.483 0.206 RESID 86 (Q): CB 29.618 29.618 28.645 0.973 RESID 87 (K): N 123.688 123.688 121.946 1.742 RESID 87 (K): HA 4.246 4.246 4.423 -0.177 RESID 87 (K): CA 56.241 56.241 56.281 -0.040 RESID 87 (K): CB 33.528 33.528 34.191 -0.663 N HA C CA CB H RESID 4 (M): 3.229 0.276 ----- -0.316 2.179 ----- RESID 5 (D): 3.728 -0.069 ----- 0.483 -0.538 ----- RESID 6 (E): -3.401 -0.230 ----- 0.682 -1.246 ----- RESID 7 (G): -1.654 ----- ----- 0.397 ----- ----- RESID 8 (A): -6.339 -0.006 ----- 0.236 1.558 ----- RESID 9 (V): -4.801 0.099 ----- -1.290 3.180 ----- RESID 10 (L): 0.813 -0.211 ----- -0.686 -0.873 ----- RESID 11 (T): ----- 0.749 ----- -1.471 2.389 ----- RESID 12 (L): ----- -0.158 ----- -0.643 -1.006 ----- RESID 13 (A): -1.830 -0.128 ----- 0.292 0.452 ----- RESID 14 (A): -1.714 -0.154 ----- 2.413 0.109 ----- RESID 15 (D): -8.891 0.169 ----- -3.591 0.210 ----- RESID 16 (L): -5.524 -0.407 ----- -1.202 -1.524 ----- RESID 17 (S): -2.040 -0.019 ----- -0.903 1.125 ----- RESID 18 (S): -2.148 0.552 ----- -1.456 2.328 ----- RESID 19 (A): -0.529 0.703 ----- -1.941 4.153 ----- RESID 20 (T): 0.607 0.508 ----- -0.489 1.402 ----- RESID 21 (L): 3.588 0.015 ----- -0.351 1.577 ----- RESID 22 (D): 2.873 -0.048 ----- 0.364 -1.105 ----- RESID 23 (I): 0.650 -0.296 ----- -1.327 -0.146 ----- RESID 24 (S): 2.586 -0.350 ----- 0.926 -1.380 ----- RESID 25 (K): -0.026 -0.033 ----- 2.708 1.235 ----- RESID 26 (Q): -4.600 -0.411 ----- 4.311 -0.938 ----- RESID 27 (W): -2.469 -0.445 ----- 3.478 -0.126 ----- RESID 28 (S): 0.450 -0.561 ----- 4.428 -1.100 ----- RESID 29 (N): 0.610 0.219 ----- 2.163 0.401 ----- RESID 30 (V): ----- ----- ----- -9.056 -2.096 ----- RESID 31 (F): 7.437 -1.103 ----- 5.207 2.571 ----- RESID 32 (N): -3.411 -0.359 ----- 0.605 -0.015 ----- RESID 33 (I): 0.883 0.060 ----- 0.365 1.279 ----- RESID 34 (L): 3.362 0.023 ----- 0.281 -0.424 ----- RESID 35 (R): 2.261 -0.315 ----- -0.141 -0.077 ----- RESID 36 (E): 2.499 -0.130 ----- -0.104 0.142 ----- RESID 37 (N): -0.406 -0.142 ----- 0.145 1.387 ----- RESID 38 (D): -6.538 0.233 ----- 1.257 -1.390 ----- RESID 39 (F): -4.128 0.014 ----- 2.546 -0.583 ----- RESID 40 (E): -3.667 -0.273 ----- 0.484 -0.560 ----- RESID 41 (P): ----- 0.790 ----- -0.951 0.788 ----- RESID 42 (K): -1.957 0.136 ----- 0.014 2.865 ----- RESID 43 (F): 3.041 0.931 ----- -0.510 1.593 ----- RESID 44 (L): 0.421 0.515 ----- -2.558 3.314 ----- RESID 45 (C): -4.218 0.529 ----- 0.181 -0.300 ----- RESID 46 (E): 3.148 0.236 ----- -2.156 3.058 ----- RESID 47 (V): 3.004 0.230 ----- 0.518 -1.150 ----- RESID 48 (K): 4.155 0.321 ----- -0.807 4.367 ----- RESID 49 (L): -2.654 0.546 ----- -0.213 4.015 ----- RESID 50 (A): 0.595 0.947 ----- -1.643 4.269 ----- RESID 51 (F): -6.929 -0.249 ----- 1.325 -2.314 ----- RESID 52 (K): 0.043 0.226 ----- -0.239 0.760 ----- RESID 53 (C): -2.625 0.045 ----- 0.356 0.014 ----- RESID 54 (D): 3.765 -0.012 ----- 0.453 -0.893 ----- RESID 55 (G): 0.095 ----- ----- 0.760 ----- ----- RESID 56 (E): -1.594 0.143 ----- -1.205 3.133 ----- RESID 57 (I): -2.084 -0.100 ----- 0.118 0.240 ----- RESID 58 (K): 0.872 0.044 ----- -0.878 -0.559 ----- RESID 59 (T): -2.578 0.514 ----- -0.440 1.956 ----- RESID 60 (F): -4.674 -0.007 ----- 0.433 1.869 ----- RESID 61 (S): -1.810 0.234 ----- -0.002 0.703 ----- RESID 62 (D): -1.368 0.435 ----- -0.120 1.550 ----- RESID 63 (L): 1.603 -0.527 ----- 0.028 -0.254 ----- RESID 64 (Q): 1.374 0.054 ----- -0.135 -0.812 ----- RESID 65 (S): 3.865 -0.037 ----- 0.840 -0.800 ----- RESID 66 (L): 3.046 0.127 ----- 1.507 0.119 ----- RESID 67 (R): 1.279 -0.227 ----- 0.131 -0.083 ----- RESID 68 (K): 3.171 -0.058 ----- 0.248 0.158 ----- RESID 69 (F): 3.694 -0.179 ----- 0.900 0.286 ----- RESID 70 (A): -0.486 -0.380 ----- 0.012 0.359 ----- RESID 71 (S): -1.922 -0.356 ----- 0.745 0.127 ----- RESID 72 (Q): 1.131 -0.001 ----- -1.281 0.151 ----- RESID 73 (K): -0.515 0.159 ----- -1.634 1.076 ----- RESID 74 (S): ----- ----- ----- 0.247 -0.734 ----- RESID 75 (S): -1.097 -0.021 ----- -1.534 -0.532 ----- RESID 76 (M): -1.130 -0.131 ----- -0.829 2.485 ----- RESID 77 (K): 1.550 -0.476 ----- 1.050 -0.012 ----- RESID 78 (E): 1.044 -0.271 ----- 1.556 -0.132 ----- RESID 79 (L): 0.513 -0.338 ----- 0.553 -0.128 ----- RESID 80 (L): -2.976 -0.094 ----- -0.793 0.934 ----- RESID 81 (K): 1.434 -0.265 ----- 0.272 0.821 ----- RESID 82 (D): -0.286 0.232 ----- -1.569 0.207 ----- RESID 83 (V): 0.687 0.086 ----- -1.280 0.796 ----- RESID 84 (L): 0.870 -0.279 ----- 0.319 -0.366 ----- RESID 85 (P): ----- -0.187 ----- -0.201 2.439 ----- RESID 86 (Q): 1.069 -0.339 ----- 0.206 0.973 ----- RESID 87 (K): 1.742 -0.177 ----- -0.040 -0.663 ----- DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 78 Average Difference: 0.285 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 83 Average Difference: 0.005 +/- 0.360 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: 1.745 ppm Count: 85 Average Difference: -0.016 +/- 1.755 ppm DATA CS_STAT_INFO CB RMS: 1.610 ppm Count: 83 Average Difference: -0.576 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.533 -0.282 RESID 3 (L): CA 55.335 55.335 54.122 1.213 RESID 3 (L): CB 42.301 42.301 42.939 -0.638 RESID 4 (M): N 121.761 121.761 121.985 -0.224 RESID 4 (M): HA 4.422 4.422 4.511 -0.089 RESID 4 (M): CA 55.404 55.404 56.339 -0.935 RESID 4 (M): CB 33.059 33.059 32.674 0.385 RESID 5 (D): N 122.449 122.449 118.133 4.316 RESID 5 (D): HA 4.579 4.579 4.670 -0.091 RESID 5 (D): CA 54.696 54.696 54.076 0.620 RESID 5 (D): CB 41.307 41.307 42.372 -1.065 RESID 6 (E): N 121.856 121.856 123.478 -1.622 RESID 6 (E): HA 4.274 4.274 4.447 -0.173 RESID 6 (E): CA 56.907 56.907 56.786 0.121 RESID 6 (E): CB 30.047 30.047 30.374 -0.327 RESID 7 (G): N 110.268 110.268 109.431 0.837 RESID 7 (G): CA 45.538 45.538 44.924 0.614 RESID 8 (A): N 123.141 123.141 123.635 -0.494 RESID 8 (A): HA 4.523 4.523 4.279 0.244 RESID 8 (A): CA 51.850 51.850 52.199 -0.349 RESID 8 (A): CB 20.732 20.732 17.456 3.276 RESID 9 (V): N 120.521 120.521 123.597 -3.076 RESID 9 (V): HA 4.219 4.219 4.488 -0.269 RESID 9 (V): CA 61.901 61.901 61.898 0.003 RESID 9 (V): CB 33.936 33.936 33.332 0.604 RESID 10 (L): N 128.790 128.790 123.537 5.253 RESID 10 (L): HA 4.659 4.659 4.861 -0.202 RESID 10 (L): CA 54.202 54.202 54.396 -0.194 RESID 10 (L): CB 43.815 43.815 43.427 0.388 RESID 11 (T): HA 5.349 5.349 4.412 0.937 RESID 11 (T): CA 60.386 60.386 62.278 -1.892 RESID 11 (T): CB 72.001 72.001 68.629 3.372 RESID 12 (L): HA 4.461 4.461 4.281 0.180 RESID 12 (L): CA 54.421 54.421 53.746 0.675 RESID 12 (L): CB 43.433 43.433 42.409 1.024 RESID 13 (A): N 125.942 125.942 129.950 -4.008 RESID 13 (A): HA 4.311 4.311 4.279 0.032 RESID 13 (A): CA 51.973 51.973 51.649 0.324 RESID 13 (A): CB 20.258 20.258 19.940 0.318 RESID 14 (A): N 125.619 125.619 122.821 2.798 RESID 14 (A): HA 4.121 4.121 4.494 -0.373 RESID 14 (A): CA 54.677 54.677 51.614 3.063 RESID 14 (A): CB 18.366 18.366 18.165 0.201 RESID 15 (D): N 114.584 114.584 125.849 -11.265 RESID 15 (D): HA 4.482 4.482 4.264 0.218 RESID 15 (D): CA 52.858 52.858 57.007 -4.149 RESID 15 (D): CB 40.064 40.064 39.678 0.385 RESID 16 (L): N 115.700 115.700 121.060 -5.360 RESID 16 (L): HA 3.667 3.667 4.289 -0.622 RESID 16 (L): CA 56.389 56.389 57.563 -1.174 RESID 16 (L): CB 40.261 40.261 41.862 -1.601 RESID 17 (S): N 112.160 112.160 112.113 0.047 RESID 17 (S): HA 4.389 4.389 4.445 -0.056 RESID 17 (S): CA 59.732 59.732 58.483 1.249 RESID 17 (S): CB 64.092 64.092 62.858 1.234 RESID 18 (S): N 114.973 114.973 118.833 -3.860 RESID 18 (S): HA 5.024 5.024 4.420 0.604 RESID 18 (S): CA 56.996 56.996 58.057 -1.061 RESID 18 (S): CB 65.549 65.549 61.733 3.816 RESID 19 (A): N 122.800 122.800 124.967 -2.167 RESID 19 (A): HA 4.993 4.993 4.380 0.613 RESID 19 (A): CA 50.637 50.637 52.260 -1.623 RESID 19 (A): CB 23.521 23.521 19.749 3.772 RESID 20 (T): N 115.578 115.578 114.886 0.692 RESID 20 (T): HA 5.016 5.016 5.169 -0.153 RESID 20 (T): CA 61.219 61.219 61.991 -0.772 RESID 20 (T): CB 71.159 71.159 70.555 0.605 RESID 21 (L): N 126.796 126.796 127.578 -0.782 RESID 21 (L): HA 4.721 4.721 4.664 0.057 RESID 21 (L): CA 53.679 53.679 54.869 -1.190 RESID 21 (L): CB 44.900 44.900 45.093 -0.193 RESID 22 (D): N 124.700 124.700 120.628 4.072 RESID 22 (D): HA 4.757 4.757 4.408 0.349 RESID 22 (D): CA 54.017 54.017 54.879 -0.862 RESID 22 (D): CB 41.983 41.983 41.681 0.302 RESID 23 (I): N 124.629 124.629 120.563 4.066 RESID 23 (I): HA 4.031 4.031 4.406 -0.375 RESID 23 (I): CA 59.629 59.629 59.858 -0.229 RESID 23 (I): CB 38.062 38.062 41.090 -3.028 RESID 24 (S): N 125.361 125.361 120.390 4.971 RESID 24 (S): HA 4.398 4.398 4.510 -0.112 RESID 24 (S): CA 58.184 58.184 60.133 -1.949 RESID 24 (S): CB 64.557 64.557 63.580 0.977 RESID 25 (K): N 124.630 124.630 118.307 6.323 RESID 25 (K): HA 4.181 4.181 4.309 -0.128 RESID 25 (K): CA 58.427 58.427 57.156 1.271 RESID 25 (K): CB 32.042 32.042 30.488 1.554 RESID 26 (Q): N 117.379 117.379 117.459 -0.080 RESID 26 (Q): HA 4.066 4.066 4.528 -0.462 RESID 26 (Q): CA 59.321 59.321 56.280 3.041 RESID 26 (Q): CB 28.773 28.773 29.107 -0.334 RESID 27 (W): N 118.412 118.412 121.245 -2.833 RESID 27 (W): HA 4.561 4.561 4.592 -0.031 RESID 27 (W): CA 60.228 60.228 57.374 2.854 RESID 27 (W): CB 30.121 30.121 28.485 1.636 RESID 28 (S): N 117.604 117.604 117.989 -0.385 RESID 28 (S): HA 4.009 4.009 4.439 -0.430 RESID 28 (S): CA 62.130 62.130 59.194 2.936 RESID 28 (S): CB 62.273 62.273 64.069 -1.796 RESID 29 (N): N 121.383 121.383 122.655 -1.272 RESID 29 (N): HA 4.595 4.595 4.656 -0.061 RESID 29 (N): CA 55.824 55.824 53.181 2.643 RESID 29 (N): CB 38.163 38.163 37.645 0.518 RESID 30 (V): CA 56.222 56.222 63.398 -7.176 RESID 30 (V): CB 29.494 29.494 32.668 -3.174 RESID 31 (F): N 121.135 121.135 115.477 5.658 RESID 31 (F): HA 3.517 3.517 4.748 -1.231 RESID 31 (F): CA 62.835 62.835 56.243 6.591 RESID 31 (F): CB 40.156 40.156 38.986 1.170 RESID 32 (N): N 117.099 117.099 121.396 -4.297 RESID 32 (N): HA 4.368 4.368 4.082 0.286 RESID 32 (N): CA 57.015 57.015 56.051 0.964 RESID 32 (N): CB 38.839 38.839 38.209 0.630 RESID 33 (I): N 120.541 120.541 118.727 1.814 RESID 33 (I): HA 3.789 3.789 3.733 0.056 RESID 33 (I): CA 64.520 64.520 64.155 0.365 RESID 33 (I): CB 38.339 38.339 37.030 1.309 RESID 34 (L): N 121.099 121.099 117.620 3.479 RESID 34 (L): HA 3.858 3.858 3.917 -0.059 RESID 34 (L): CA 57.819 57.819 57.282 0.537 RESID 34 (L): CB 40.665 40.665 41.130 -0.465 RESID 35 (R): N 122.638 122.638 120.232 2.406 RESID 35 (R): HA 3.856 3.856 4.152 -0.296 RESID 35 (R): CA 59.121 59.121 59.444 -0.323 RESID 35 (R): CB 29.849 29.849 30.144 -0.295 RESID 36 (E): N 120.533 120.533 119.191 1.342 RESID 36 (E): HA 4.110 4.110 4.275 -0.165 RESID 36 (E): CA 58.210 58.210 58.344 -0.134 RESID 36 (E): CB 29.729 29.729 29.381 0.348 RESID 37 (N): N 115.321 115.321 115.704 -0.383 RESID 37 (N): HA 4.838 4.838 4.952 -0.114 RESID 37 (N): CA 53.744 53.744 53.416 0.328 RESID 37 (N): CB 40.546 40.546 39.714 0.832 RESID 38 (D): N 111.921 111.921 118.303 -6.382 RESID 38 (D): HA 4.685 4.685 4.432 0.253 RESID 38 (D): CA 56.511 56.511 55.633 0.878 RESID 38 (D): CB 38.202 38.202 38.541 -0.339 RESID 39 (F): N 114.378 114.378 118.272 -3.894 RESID 39 (F): HA 4.584 4.584 4.511 0.073 RESID 39 (F): CA 59.418 59.418 57.424 1.994 RESID 39 (F): CB 38.965 38.965 39.657 -0.692 RESID 40 (E): N 115.531 115.531 118.781 -3.250 RESID 40 (E): HA 3.908 3.908 4.186 -0.278 RESID 40 (E): CA 56.255 56.255 56.197 0.058 RESID 40 (E): CB 28.726 28.726 28.647 0.079 RESID 41 (P): HA 5.293 5.293 4.549 0.744 RESID 41 (P): CA 61.899 61.899 62.813 -0.914 RESID 41 (P): CB 33.151 33.151 32.494 0.657 RESID 42 (K): N 118.255 118.255 122.829 -4.574 RESID 42 (K): HA 4.700 4.700 4.526 0.174 RESID 42 (K): CA 55.476 55.476 56.175 -0.699 RESID 42 (K): CB 36.723 36.723 33.065 3.658 RESID 43 (F): N 122.245 122.245 125.270 -3.025 RESID 43 (F): HA 5.445 5.445 4.422 1.023 RESID 43 (F): CA 57.496 57.496 58.022 -0.526 RESID 43 (F): CB 41.129 41.129 39.413 1.716 RESID 44 (L): N 124.272 124.272 125.371 -1.099 RESID 44 (L): HA 4.813 4.813 5.113 -0.300 RESID 44 (L): CA 53.210 53.210 54.050 -0.840 RESID 44 (L): CB 44.365 44.365 44.750 -0.385 RESID 45 (C): N 120.218 120.218 120.105 0.113 RESID 45 (C): HA 5.190 5.190 4.537 0.653 RESID 45 (C): CA 56.881 56.881 58.013 -1.132 RESID 45 (C): CB 30.509 30.509 30.085 0.424 RESID 46 (E): N 127.444 127.444 125.543 1.901 RESID 46 (E): HA 4.602 4.602 4.421 0.181 RESID 46 (E): CA 55.198 55.198 56.111 -0.913 RESID 46 (E): CB 32.378 32.378 28.044 4.335 RESID 47 (V): N 126.664 126.664 118.050 8.614 RESID 47 (V): HA 4.732 4.732 4.491 0.241 RESID 47 (V): CA 61.110 61.110 61.471 -0.361 RESID 47 (V): CB 33.464 33.464 32.773 0.691 RESID 48 (K): N 124.434 124.434 121.354 3.080 RESID 48 (K): HA 4.867 4.867 4.636 0.231 RESID 48 (K): CA 54.152 54.152 54.884 -0.732 RESID 48 (K): CB 36.771 36.771 33.812 2.959 RESID 49 (L): N 124.048 124.048 123.240 0.808 RESID 49 (L): HA 4.911 4.911 4.434 0.477 RESID 49 (L): CA 53.967 53.967 54.865 -0.898 RESID 49 (L): CB 45.981 45.981 40.884 5.097 RESID 50 (A): N 130.149 130.149 128.210 1.939 RESID 50 (A): HA 5.840 5.840 4.791 1.049 RESID 50 (A): CA 49.275 49.275 50.423 -1.148 RESID 50 (A): CB 23.034 23.034 17.961 5.073 RESID 51 (F): N 115.001 115.001 119.891 -4.890 RESID 51 (F): HA 4.811 4.811 4.926 -0.115 RESID 51 (F): CA 56.735 56.735 55.626 1.109 RESID 51 (F): CB 39.262 39.262 40.544 -1.282 RESID 52 (K): N 122.139 122.139 121.100 1.039 RESID 52 (K): HA 4.904 4.904 4.960 -0.056 RESID 52 (K): CA 55.370 55.370 55.610 -0.240 RESID 52 (K): CB 34.075 34.075 34.618 -0.543 RESID 53 (C): N 125.893 125.893 126.517 -0.624 RESID 53 (C): HA 4.801 4.801 4.841 -0.040 RESID 53 (C): CA 58.656 58.656 58.319 0.337 RESID 53 (C): CB 28.954 28.954 29.187 -0.233 RESID 54 (D): N 131.027 131.027 126.986 4.041 RESID 54 (D): HA 4.356 4.356 4.388 -0.032 RESID 54 (D): CA 55.789 55.789 55.506 0.283 RESID 54 (D): CB 39.842 39.842 40.526 -0.684 RESID 55 (G): N 104.172 104.172 105.285 -1.113 RESID 55 (G): CA 45.685 45.685 45.013 0.672 RESID 56 (E): N 120.557 120.557 120.805 -0.248 RESID 56 (E): HA 4.639 4.639 4.509 0.130 RESID 56 (E): CA 54.069 54.069 55.014 -0.945 RESID 56 (E): CB 33.498 33.498 31.014 2.484 RESID 57 (I): N 123.029 123.029 122.006 1.023 RESID 57 (I): HA 4.356 4.356 4.532 -0.176 RESID 57 (I): CA 59.809 59.809 59.314 0.495 RESID 57 (I): CB 36.876 36.876 37.338 -0.462 RESID 58 (K): N 130.275 130.275 128.615 1.660 RESID 58 (K): HA 4.190 4.190 4.352 -0.162 RESID 58 (K): CA 52.259 52.259 52.928 -0.669 RESID 58 (K): CB 33.114 33.114 33.940 -0.826 RESID 59 (T): N 112.811 112.811 113.397 -0.586 RESID 59 (T): HA 5.100 5.100 4.684 0.416 RESID 59 (T): CA 60.409 60.409 60.872 -0.463 RESID 59 (T): CB 70.886 70.886 69.004 1.882 RESID 60 (F): N 121.789 121.789 126.636 -4.847 RESID 60 (F): HA 4.768 4.768 4.657 0.111 RESID 60 (F): CA 57.623 57.623 57.609 0.014 RESID 60 (F): CB 44.138 44.138 40.904 3.234 RESID 61 (S): N 116.498 116.498 118.636 -2.138 RESID 61 (S): HA 4.876 4.876 4.534 0.342 RESID 61 (S): CA 58.232 58.232 58.657 -0.425 RESID 61 (S): CB 64.611 64.611 63.453 1.158 RESID 62 (D): N 117.813 117.813 120.177 -2.364 RESID 62 (D): HA 5.076 5.076 4.749 0.327 RESID 62 (D): CA 53.246 53.246 53.039 0.207 RESID 62 (D): CB 44.175 44.175 43.060 1.115 RESID 63 (L): N 122.385 122.385 121.537 0.848 RESID 63 (L): HA 3.823 3.823 4.238 -0.415 RESID 63 (L): CA 56.818 56.818 57.008 -0.189 RESID 63 (L): CB 41.975 41.975 42.325 -0.351 RESID 64 (Q): N 121.981 121.981 120.257 1.724 RESID 64 (Q): HA 4.010 4.010 3.989 0.021 RESID 64 (Q): CA 59.379 59.379 59.075 0.305 RESID 64 (Q): CB 27.595 27.595 28.276 -0.681 RESID 65 (S): N 118.758 118.758 115.669 3.089 RESID 65 (S): HA 4.220 4.220 4.316 -0.096 RESID 65 (S): CA 62.205 62.205 62.075 0.130 RESID 65 (S): CB 62.355 62.355 63.342 -0.987 RESID 66 (L): N 125.879 125.879 123.437 2.442 RESID 66 (L): HA 3.181 3.181 3.290 -0.109 RESID 66 (L): CA 58.139 58.139 56.987 1.151 RESID 66 (L): CB 41.269 41.269 41.047 0.222 RESID 67 (R): N 121.270 121.270 119.410 1.860 RESID 67 (R): HA 3.611 3.611 3.844 -0.233 RESID 67 (R): CA 59.995 59.995 60.397 -0.402 RESID 67 (R): CB 29.825 29.825 29.966 -0.141 RESID 68 (K): N 120.624 120.624 118.241 2.383 RESID 68 (K): HA 3.951 3.951 4.069 -0.118 RESID 68 (K): CA 59.482 59.482 59.228 0.253 RESID 68 (K): CB 32.293 32.293 32.144 0.149 RESID 69 (F): N 122.104 122.104 120.435 1.669 RESID 69 (F): HA 4.256 4.256 4.205 0.051 RESID 69 (F): CA 61.215 61.215 61.042 0.173 RESID 69 (F): CB 40.171 40.171 39.208 0.963 RESID 70 (A): N 121.297 121.297 120.606 0.691 RESID 70 (A): HA 3.732 3.732 4.143 -0.411 RESID 70 (A): CA 54.455 54.455 54.602 -0.147 RESID 70 (A): CB 18.697 18.697 18.192 0.505 RESID 71 (S): N 109.734 109.734 112.922 -3.188 RESID 71 (S): HA 3.948 3.948 4.250 -0.302 RESID 71 (S): CA 60.995 60.995 60.903 0.092 RESID 71 (S): CB 63.451 63.451 63.438 0.013 RESID 72 (Q): N 118.485 118.485 116.559 1.926 RESID 72 (Q): HA 4.307 4.307 4.370 -0.063 RESID 72 (Q): CA 55.144 55.144 55.176 -0.032 RESID 72 (Q): CB 29.619 29.619 29.350 0.269 RESID 73 (K): N 121.680 121.680 122.163 -0.483 RESID 73 (K): HA 4.597 4.597 4.526 0.071 RESID 73 (K): CA 53.219 53.219 54.568 -1.349 RESID 73 (K): CB 33.143 33.143 32.615 0.528 RESID 74 (S): CA 62.000 62.000 60.755 1.245 RESID 74 (S): CB 62.392 62.392 63.125 -0.733 RESID 75 (S): N 115.269 115.269 114.685 0.584 RESID 75 (S): HA 4.299 4.299 4.335 -0.036 RESID 75 (S): CA 59.939 59.939 59.942 -0.003 RESID 75 (S): CB 62.592 62.592 62.968 -0.376 RESID 76 (M): N 119.989 119.989 122.028 -2.039 RESID 76 (M): HA 4.338 4.338 4.388 -0.050 RESID 76 (M): CA 57.159 57.159 57.954 -0.795 RESID 76 (M): CB 34.819 34.819 31.908 2.911 RESID 77 (K): N 121.432 121.432 119.784 1.648 RESID 77 (K): HA 3.613 3.613 4.065 -0.452 RESID 77 (K): CA 60.133 60.133 58.759 1.374 RESID 77 (K): CB 32.259 32.259 31.927 0.332 RESID 78 (E): N 117.200 117.200 115.091 2.109 RESID 78 (E): HA 4.129 4.129 4.301 -0.172 RESID 78 (E): CA 57.530 57.530 56.528 1.002 RESID 78 (E): CB 29.525 29.525 29.964 -0.439 RESID 79 (L): N 119.315 119.315 119.226 0.089 RESID 79 (L): HA 4.024 4.024 4.246 -0.222 RESID 79 (L): CA 57.082 57.082 57.109 -0.027 RESID 79 (L): CB 42.871 42.871 42.858 0.013 RESID 80 (L): N 114.760 114.760 118.329 -3.569 RESID 80 (L): HA 4.296 4.296 4.188 0.108 RESID 80 (L): CA 53.874 53.874 55.650 -1.776 RESID 80 (L): CB 41.708 41.708 40.301 1.407 RESID 81 (K): N 120.468 120.468 118.116 2.352 RESID 81 (K): HA 3.912 3.912 3.933 -0.020 RESID 81 (K): CA 59.201 59.201 59.047 0.154 RESID 81 (K): CB 32.409 32.409 31.590 0.819 RESID 82 (D): N 118.031 118.031 118.753 -0.722 RESID 82 (D): HA 4.693 4.693 4.505 0.188 RESID 82 (D): CA 55.118 55.118 56.151 -1.033 RESID 82 (D): CB 41.445 41.445 41.233 0.212 RESID 83 (V): N 115.842 115.842 117.150 -1.308 RESID 83 (V): HA 4.192 4.192 4.131 0.061 RESID 83 (V): CA 61.812 61.812 62.090 -0.278 RESID 83 (V): CB 32.753 32.753 32.979 -0.226 RESID 84 (L): N 123.084 123.084 123.213 -0.129 RESID 84 (L): HA 4.542 4.542 4.497 0.045 RESID 84 (L): CA 52.038 52.038 52.722 -0.684 RESID 84 (L): CB 42.140 42.140 41.224 0.916 RESID 85 (P): HA 4.336 4.336 4.398 -0.062 RESID 85 (P): CA 62.853 62.853 63.457 -0.604 RESID 85 (P): CB 32.178 32.178 30.570 1.607 RESID 86 (Q): N 121.533 121.533 122.255 -0.722 RESID 86 (Q): HA 4.144 4.144 4.793 -0.649 RESID 86 (Q): CA 55.689 55.689 54.234 1.455 RESID 86 (Q): CB 29.618 29.618 30.834 -1.216 RESID 87 (K): N 123.688 123.688 123.895 -0.207 RESID 87 (K): HA 4.246 4.246 4.244 0.002 RESID 87 (K): CA 56.241 56.241 57.578 -1.337 RESID 87 (K): CB 33.528 33.528 33.196 0.332 N HA C CA CB H RESID 4 (M): -0.224 -0.089 ----- -0.935 0.385 ----- RESID 5 (D): 4.316 -0.091 ----- 0.620 -1.065 ----- RESID 6 (E): -1.622 -0.173 ----- 0.121 -0.327 ----- RESID 7 (G): 0.837 ----- ----- 0.614 ----- ----- RESID 8 (A): -0.494 0.244 ----- -0.349 3.276 ----- RESID 9 (V): -3.076 -0.269 ----- 0.003 0.604 ----- RESID 10 (L): 5.253 -0.202 ----- -0.194 0.388 ----- RESID 11 (T): ----- 0.937 ----- -1.892 3.372 ----- RESID 12 (L): ----- 0.180 ----- 0.675 1.024 ----- RESID 13 (A): -4.008 0.032 ----- 0.324 0.318 ----- RESID 14 (A): 2.798 -0.373 ----- 3.063 0.201 ----- RESID 15 (D): -11.265 0.218 ----- -4.149 0.385 ----- RESID 16 (L): -5.360 -0.622 ----- -1.174 -1.601 ----- RESID 17 (S): 0.047 -0.056 ----- 1.249 1.234 ----- RESID 18 (S): -3.860 0.604 ----- -1.061 3.816 ----- RESID 19 (A): -2.167 0.613 ----- -1.623 3.772 ----- RESID 20 (T): 0.692 -0.153 ----- -0.772 0.605 ----- RESID 21 (L): -0.782 0.057 ----- -1.190 -0.193 ----- RESID 22 (D): 4.072 0.349 ----- -0.862 0.302 ----- RESID 23 (I): 4.066 -0.375 ----- -0.229 -3.028 ----- RESID 24 (S): 4.971 -0.112 ----- -1.949 0.977 ----- RESID 25 (K): 6.323 -0.128 ----- 1.271 1.554 ----- RESID 26 (Q): -0.080 -0.462 ----- 3.041 -0.334 ----- RESID 27 (W): -2.833 -0.031 ----- 2.854 1.636 ----- RESID 28 (S): -0.385 -0.430 ----- 2.936 -1.796 ----- RESID 29 (N): -1.272 -0.061 ----- 2.643 0.518 ----- RESID 30 (V): ----- ----- ----- -7.176 -3.174 ----- RESID 31 (F): 5.658 -1.231 ----- 6.591 1.170 ----- RESID 32 (N): -4.297 0.286 ----- 0.964 0.630 ----- RESID 33 (I): 1.814 0.056 ----- 0.365 1.309 ----- RESID 34 (L): 3.479 -0.059 ----- 0.537 -0.465 ----- RESID 35 (R): 2.406 -0.296 ----- -0.323 -0.295 ----- RESID 36 (E): 1.342 -0.165 ----- -0.134 0.348 ----- RESID 37 (N): -0.383 -0.114 ----- 0.328 0.832 ----- RESID 38 (D): -6.382 0.253 ----- 0.878 -0.339 ----- RESID 39 (F): -3.894 0.073 ----- 1.994 -0.692 ----- RESID 40 (E): -3.250 -0.278 ----- 0.058 0.079 ----- RESID 41 (P): ----- 0.744 ----- -0.914 0.657 ----- RESID 42 (K): -4.574 0.174 ----- -0.699 3.658 ----- RESID 43 (F): -3.025 1.023 ----- -0.526 1.716 ----- RESID 44 (L): -1.099 -0.300 ----- -0.840 -0.385 ----- RESID 45 (C): 0.113 0.653 ----- -1.132 0.424 ----- RESID 46 (E): 1.901 0.181 ----- -0.913 4.335 ----- RESID 47 (V): 8.614 0.241 ----- -0.361 0.691 ----- RESID 48 (K): 3.080 0.231 ----- -0.732 2.959 ----- RESID 49 (L): 0.808 0.477 ----- -0.898 5.097 ----- RESID 50 (A): 1.939 1.049 ----- -1.148 5.073 ----- RESID 51 (F): -4.890 -0.115 ----- 1.109 -1.282 ----- RESID 52 (K): 1.039 -0.056 ----- -0.240 -0.543 ----- RESID 53 (C): -0.624 -0.040 ----- 0.337 -0.233 ----- RESID 54 (D): 4.041 -0.032 ----- 0.283 -0.684 ----- RESID 55 (G): -1.113 ----- ----- 0.672 ----- ----- RESID 56 (E): -0.248 0.130 ----- -0.945 2.484 ----- RESID 57 (I): 1.023 -0.176 ----- 0.495 -0.462 ----- RESID 58 (K): 1.660 -0.162 ----- -0.669 -0.826 ----- RESID 59 (T): -0.586 0.416 ----- -0.463 1.882 ----- RESID 60 (F): -4.847 0.111 ----- 0.014 3.234 ----- RESID 61 (S): -2.138 0.342 ----- -0.425 1.158 ----- RESID 62 (D): -2.364 0.327 ----- 0.207 1.115 ----- RESID 63 (L): 0.848 -0.415 ----- -0.189 -0.351 ----- RESID 64 (Q): 1.724 0.021 ----- 0.305 -0.681 ----- RESID 65 (S): 3.089 -0.096 ----- 0.130 -0.987 ----- RESID 66 (L): 2.442 -0.109 ----- 1.151 0.222 ----- RESID 67 (R): 1.860 -0.233 ----- -0.402 -0.141 ----- RESID 68 (K): 2.383 -0.118 ----- 0.253 0.149 ----- RESID 69 (F): 1.669 0.051 ----- 0.173 0.963 ----- RESID 70 (A): 0.691 -0.411 ----- -0.147 0.505 ----- RESID 71 (S): -3.188 -0.302 ----- 0.092 0.013 ----- RESID 72 (Q): 1.926 -0.063 ----- -0.032 0.269 ----- RESID 73 (K): -0.483 0.071 ----- -1.349 0.528 ----- RESID 74 (S): ----- ----- ----- 1.245 -0.733 ----- RESID 75 (S): 0.584 -0.036 ----- -0.003 -0.376 ----- RESID 76 (M): -2.039 -0.050 ----- -0.795 2.911 ----- RESID 77 (K): 1.648 -0.452 ----- 1.374 0.332 ----- RESID 78 (E): 2.109 -0.172 ----- 1.002 -0.439 ----- RESID 79 (L): 0.089 -0.222 ----- -0.027 0.013 ----- RESID 80 (L): -3.569 0.108 ----- -1.776 1.407 ----- RESID 81 (K): 2.352 -0.020 ----- 0.154 0.819 ----- RESID 82 (D): -0.722 0.188 ----- -1.033 0.212 ----- RESID 83 (V): -1.308 0.061 ----- -0.278 -0.226 ----- RESID 84 (L): -0.129 0.045 ----- -0.684 0.916 ----- RESID 85 (P): ----- -0.062 ----- -0.604 1.607 ----- RESID 86 (Q): -0.722 -0.649 ----- 1.455 -1.216 ----- RESID 87 (K): -0.207 0.002 ----- -1.337 0.332 ----- DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 78 Average Difference: -0.028 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 83 Average Difference: 0.001 +/- 0.359 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: 1.580 ppm Count: 85 Average Difference: 0.009 +/- 1.589 ppm DATA CS_STAT_INFO CB RMS: 1.688 ppm Count: 83 Average Difference: -0.613 +/- 1.582 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.413 -0.162 RESID 3 (L): CA 55.335 55.335 55.278 0.057 RESID 3 (L): CB 42.301 42.301 40.913 1.389 RESID 4 (M): N 121.761 121.761 124.348 -2.587 RESID 4 (M): HA 4.422 4.422 4.624 -0.202 RESID 4 (M): CA 55.404 55.404 54.093 1.311 RESID 4 (M): CB 33.059 33.059 33.130 -0.071 RESID 5 (D): N 122.449 122.449 125.864 -3.415 RESID 5 (D): HA 4.579 4.579 4.834 -0.255 RESID 5 (D): CA 54.696 54.696 54.356 0.340 RESID 5 (D): CB 41.307 41.307 41.154 0.153 RESID 6 (E): N 121.856 121.856 121.846 0.010 RESID 6 (E): HA 4.274 4.274 4.779 -0.505 RESID 6 (E): CA 56.907 56.907 55.594 1.313 RESID 6 (E): CB 30.047 30.047 31.632 -1.585 RESID 7 (G): N 110.268 110.268 108.528 1.740 RESID 7 (G): CA 45.538 45.538 45.236 0.302 RESID 8 (A): N 123.141 123.141 122.784 0.357 RESID 8 (A): HA 4.523 4.523 4.540 -0.017 RESID 8 (A): CA 51.850 51.850 51.910 -0.060 RESID 8 (A): CB 20.732 20.732 20.351 0.381 RESID 9 (V): N 120.521 120.521 119.562 0.959 RESID 9 (V): HA 4.219 4.219 4.152 0.067 RESID 9 (V): CA 61.901 61.901 61.478 0.423 RESID 9 (V): CB 33.936 33.936 32.395 1.540 RESID 10 (L): N 128.790 128.790 124.271 4.519 RESID 10 (L): HA 4.659 4.659 4.231 0.428 RESID 10 (L): CA 54.202 54.202 55.370 -1.168 RESID 10 (L): CB 43.815 43.815 40.437 3.378 RESID 11 (T): HA 5.349 5.349 4.500 0.849 RESID 11 (T): CA 60.386 60.386 62.543 -2.157 RESID 11 (T): CB 72.001 72.001 68.784 3.217 RESID 12 (L): HA 4.461 4.461 4.694 -0.233 RESID 12 (L): CA 54.421 54.421 54.437 -0.016 RESID 12 (L): CB 43.433 43.433 44.193 -0.760 RESID 13 (A): N 125.942 125.942 126.639 -0.697 RESID 13 (A): HA 4.311 4.311 4.358 -0.047 RESID 13 (A): CA 51.973 51.973 52.163 -0.190 RESID 13 (A): CB 20.258 20.258 19.915 0.343 RESID 14 (A): N 125.619 125.619 122.315 3.304 RESID 14 (A): HA 4.121 4.121 4.259 -0.138 RESID 14 (A): CA 54.677 54.677 54.011 0.666 RESID 14 (A): CB 18.366 18.366 19.004 -0.638 RESID 15 (D): N 114.584 114.584 118.177 -3.593 RESID 15 (D): HA 4.482 4.482 4.668 -0.186 RESID 15 (D): CA 52.858 52.858 54.861 -2.003 RESID 15 (D): CB 40.064 40.064 41.189 -1.125 RESID 16 (L): N 115.700 115.700 122.516 -6.816 RESID 16 (L): HA 3.667 3.667 4.448 -0.781 RESID 16 (L): CA 56.389 56.389 54.424 1.965 RESID 16 (L): CB 40.261 40.261 40.700 -0.439 RESID 17 (S): N 112.160 112.160 117.621 -5.461 RESID 17 (S): HA 4.389 4.389 4.385 0.004 RESID 17 (S): CA 59.732 59.732 58.700 1.032 RESID 17 (S): CB 64.092 64.092 61.802 2.290 RESID 18 (S): N 114.973 114.973 118.594 -3.621 RESID 18 (S): HA 5.024 5.024 4.378 0.646 RESID 18 (S): CA 56.996 56.996 59.272 -2.276 RESID 18 (S): CB 65.549 65.549 63.727 1.822 RESID 19 (A): N 122.800 122.800 128.031 -5.231 RESID 19 (A): HA 4.993 4.993 4.563 0.430 RESID 19 (A): CA 50.637 50.637 51.981 -1.344 RESID 19 (A): CB 23.521 23.521 19.569 3.952 RESID 20 (T): N 115.578 115.578 116.988 -1.410 RESID 20 (T): HA 5.016 5.016 4.315 0.701 RESID 20 (T): CA 61.219 61.219 62.023 -0.804 RESID 20 (T): CB 71.159 71.159 69.014 2.145 RESID 21 (L): N 126.796 126.796 127.540 -0.744 RESID 21 (L): HA 4.721 4.721 4.416 0.305 RESID 21 (L): CA 53.679 53.679 53.992 -0.313 RESID 21 (L): CB 44.900 44.900 42.432 2.468 RESID 22 (D): N 124.700 124.700 121.090 3.610 RESID 22 (D): HA 4.757 4.757 4.562 0.195 RESID 22 (D): CA 54.017 54.017 53.450 0.567 RESID 22 (D): CB 41.983 41.983 42.407 -0.424 RESID 23 (I): N 124.629 124.629 123.966 0.663 RESID 23 (I): HA 4.031 4.031 4.067 -0.036 RESID 23 (I): CA 59.629 59.629 62.005 -2.376 RESID 23 (I): CB 38.062 38.062 38.755 -0.693 RESID 24 (S): N 125.361 125.361 125.062 0.299 RESID 24 (S): HA 4.398 4.398 4.418 -0.020 RESID 24 (S): CA 58.184 58.184 57.951 0.233 RESID 24 (S): CB 64.557 64.557 63.642 0.914 RESID 25 (K): N 124.630 124.630 123.557 1.073 RESID 25 (K): HA 4.181 4.181 4.592 -0.411 RESID 25 (K): CA 58.427 58.427 56.023 2.404 RESID 25 (K): CB 32.042 32.042 32.921 -0.879 RESID 26 (Q): N 117.379 117.379 120.523 -3.144 RESID 26 (Q): HA 4.066 4.066 4.416 -0.350 RESID 26 (Q): CA 59.321 59.321 55.637 3.684 RESID 26 (Q): CB 28.773 28.773 27.349 1.424 RESID 27 (W): N 118.412 118.412 124.293 -5.881 RESID 27 (W): HA 4.561 4.561 4.726 -0.165 RESID 27 (W): CA 60.228 60.228 58.199 2.029 RESID 27 (W): CB 30.121 30.121 29.651 0.470 RESID 28 (S): N 117.604 117.604 114.406 3.198 RESID 28 (S): HA 4.009 4.009 4.698 -0.689 RESID 28 (S): CA 62.130 62.130 59.369 2.761 RESID 28 (S): CB 62.273 62.273 63.203 -0.930 RESID 29 (N): N 121.383 121.383 119.543 1.840 RESID 29 (N): HA 4.595 4.595 4.502 0.093 RESID 29 (N): CA 55.824 55.824 54.636 1.188 RESID 29 (N): CB 38.163 38.163 38.505 -0.342 RESID 30 (V): CA 56.222 56.222 65.589 -9.367 RESID 30 (V): CB 29.494 29.494 31.679 -2.185 RESID 31 (F): N 121.135 121.135 113.293 7.842 RESID 31 (F): HA 3.517 3.517 4.812 -1.295 RESID 31 (F): CA 62.835 62.835 55.954 6.881 RESID 31 (F): CB 40.156 40.156 38.908 1.248 RESID 32 (N): N 117.099 117.099 121.072 -3.973 RESID 32 (N): HA 4.368 4.368 4.174 0.194 RESID 32 (N): CA 57.015 57.015 56.663 0.352 RESID 32 (N): CB 38.839 38.839 38.318 0.521 RESID 33 (I): N 120.541 120.541 119.075 1.466 RESID 33 (I): HA 3.789 3.789 3.922 -0.133 RESID 33 (I): CA 64.520 64.520 64.755 -0.235 RESID 33 (I): CB 38.339 38.339 37.699 0.640 RESID 34 (L): N 121.099 121.099 119.309 1.790 RESID 34 (L): HA 3.858 3.858 3.773 0.085 RESID 34 (L): CA 57.819 57.819 57.970 -0.151 RESID 34 (L): CB 40.665 40.665 41.179 -0.514 RESID 35 (R): N 122.638 122.638 119.335 3.303 RESID 35 (R): HA 3.856 3.856 4.183 -0.327 RESID 35 (R): CA 59.121 59.121 58.937 0.184 RESID 35 (R): CB 29.849 29.849 30.354 -0.505 RESID 36 (E): N 120.533 120.533 118.787 1.746 RESID 36 (E): HA 4.110 4.110 4.210 -0.100 RESID 36 (E): CA 58.210 58.210 58.788 -0.578 RESID 36 (E): CB 29.729 29.729 29.936 -0.207 RESID 37 (N): N 115.321 115.321 115.355 -0.034 RESID 37 (N): HA 4.838 4.838 4.861 -0.023 RESID 37 (N): CA 53.744 53.744 53.825 -0.081 RESID 37 (N): CB 40.546 40.546 39.139 1.407 RESID 38 (D): N 111.921 111.921 116.807 -4.886 RESID 38 (D): HA 4.685 4.685 4.492 0.193 RESID 38 (D): CA 56.511 56.511 55.541 0.970 RESID 38 (D): CB 38.202 38.202 38.880 -0.678 RESID 39 (F): N 114.378 114.378 118.541 -4.163 RESID 39 (F): HA 4.584 4.584 4.479 0.105 RESID 39 (F): CA 59.418 59.418 57.367 2.050 RESID 39 (F): CB 38.965 38.965 39.361 -0.396 RESID 40 (E): N 115.531 115.531 119.627 -4.096 RESID 40 (E): HA 3.908 3.908 4.152 -0.244 RESID 40 (E): CA 56.255 56.255 55.853 0.402 RESID 40 (E): CB 28.726 28.726 29.283 -0.557 RESID 41 (P): HA 5.293 5.293 4.611 0.682 RESID 41 (P): CA 61.899 61.899 62.788 -0.889 RESID 41 (P): CB 33.151 33.151 32.643 0.508 RESID 42 (K): N 118.255 118.255 120.030 -1.775 RESID 42 (K): HA 4.700 4.700 4.458 0.242 RESID 42 (K): CA 55.476 55.476 55.233 0.243 RESID 42 (K): CB 36.723 36.723 32.850 3.873 RESID 43 (F): N 122.245 122.245 117.863 4.382 RESID 43 (F): HA 5.445 5.445 4.553 0.892 RESID 43 (F): CA 57.496 57.496 57.154 0.342 RESID 43 (F): CB 41.129 41.129 38.961 2.168 RESID 44 (L): N 124.272 124.272 123.771 0.501 RESID 44 (L): HA 4.813 4.813 4.502 0.311 RESID 44 (L): CA 53.210 53.210 53.741 -0.531 RESID 44 (L): CB 44.365 44.365 40.158 4.207 RESID 45 (C): N 120.218 120.218 124.713 -4.495 RESID 45 (C): HA 5.190 5.190 4.382 0.808 RESID 45 (C): CA 56.881 56.881 58.821 -1.940 RESID 45 (C): CB 30.509 30.509 27.814 2.695 RESID 46 (E): N 127.444 127.444 128.447 -1.003 RESID 46 (E): HA 4.602 4.602 4.321 0.281 RESID 46 (E): CA 55.198 55.198 56.309 -1.111 RESID 46 (E): CB 32.378 32.378 29.156 3.222 RESID 47 (V): N 126.664 126.664 121.935 4.729 RESID 47 (V): HA 4.732 4.732 4.374 0.358 RESID 47 (V): CA 61.110 61.110 61.566 -0.455 RESID 47 (V): CB 33.464 33.464 33.002 0.462 RESID 48 (K): N 124.434 124.434 123.822 0.612 RESID 48 (K): HA 4.867 4.867 4.906 -0.039 RESID 48 (K): CA 54.152 54.152 55.222 -1.070 RESID 48 (K): CB 36.771 36.771 32.929 3.842 RESID 49 (L): N 124.048 124.048 123.719 0.329 RESID 49 (L): HA 4.911 4.911 4.247 0.664 RESID 49 (L): CA 53.967 53.967 55.826 -1.859 RESID 49 (L): CB 45.981 45.981 42.610 3.371 RESID 50 (A): N 130.149 130.149 118.643 11.506 RESID 50 (A): HA 5.840 5.840 3.951 1.889 RESID 50 (A): CA 49.275 49.275 52.886 -3.611 RESID 50 (A): CB 23.034 23.034 16.714 6.320 RESID 51 (F): N 115.001 115.001 114.718 0.283 RESID 51 (F): HA 4.811 4.811 4.688 0.123 RESID 51 (F): CA 56.735 56.735 55.732 1.003 RESID 51 (F): CB 39.262 39.262 40.605 -1.343 RESID 52 (K): N 122.139 122.139 122.456 -0.317 RESID 52 (K): HA 4.904 4.904 4.735 0.169 RESID 52 (K): CA 55.370 55.370 55.472 -0.102 RESID 52 (K): CB 34.075 34.075 33.408 0.667 RESID 53 (C): N 125.893 125.893 128.661 -2.768 RESID 53 (C): HA 4.801 4.801 4.726 0.075 RESID 53 (C): CA 58.656 58.656 58.636 0.020 RESID 53 (C): CB 28.954 28.954 28.604 0.350 RESID 54 (D): N 131.027 131.027 127.218 3.809 RESID 54 (D): HA 4.356 4.356 4.375 -0.019 RESID 54 (D): CA 55.789 55.789 55.456 0.333 RESID 54 (D): CB 39.842 39.842 40.770 -0.928 RESID 55 (G): N 104.172 104.172 103.913 0.259 RESID 55 (G): CA 45.685 45.685 44.918 0.767 RESID 56 (E): N 120.557 120.557 121.437 -0.880 RESID 56 (E): HA 4.639 4.639 4.569 0.070 RESID 56 (E): CA 54.069 54.069 54.952 -0.883 RESID 56 (E): CB 33.498 33.498 30.877 2.621 RESID 57 (I): N 123.029 123.029 123.533 -0.504 RESID 57 (I): HA 4.356 4.356 4.494 -0.138 RESID 57 (I): CA 59.809 59.809 59.471 0.338 RESID 57 (I): CB 36.876 36.876 37.103 -0.227 RESID 58 (K): N 130.275 130.275 129.688 0.587 RESID 58 (K): HA 4.190 4.190 4.120 0.070 RESID 58 (K): CA 52.259 52.259 52.900 -0.641 RESID 58 (K): CB 33.114 33.114 32.499 0.615 RESID 59 (T): N 112.811 112.811 115.732 -2.921 RESID 59 (T): HA 5.100 5.100 4.267 0.833 RESID 59 (T): CA 60.409 60.409 61.056 -0.647 RESID 59 (T): CB 70.886 70.886 68.328 2.558 RESID 60 (F): N 121.789 121.789 125.486 -3.697 RESID 60 (F): HA 4.768 4.768 4.667 0.101 RESID 60 (F): CA 57.623 57.623 57.481 0.142 RESID 60 (F): CB 44.138 44.138 42.650 1.488 RESID 61 (S): N 116.498 116.498 116.689 -0.191 RESID 61 (S): HA 4.876 4.876 4.839 0.037 RESID 61 (S): CA 58.232 58.232 57.887 0.345 RESID 61 (S): CB 64.611 64.611 64.404 0.207 RESID 62 (D): N 117.813 117.813 118.927 -1.114 RESID 62 (D): HA 5.076 5.076 4.223 0.853 RESID 62 (D): CA 53.246 53.246 52.767 0.479 RESID 62 (D): CB 44.175 44.175 41.937 2.238 RESID 63 (L): N 122.385 122.385 119.481 2.904 RESID 63 (L): HA 3.823 3.823 4.429 -0.606 RESID 63 (L): CA 56.818 56.818 56.546 0.272 RESID 63 (L): CB 41.975 41.975 42.877 -0.902 RESID 64 (Q): N 121.981 121.981 119.999 1.982 RESID 64 (Q): HA 4.010 4.010 4.129 -0.119 RESID 64 (Q): CA 59.379 59.379 58.521 0.858 RESID 64 (Q): CB 27.595 27.595 28.250 -0.655 RESID 65 (S): N 118.758 118.758 115.619 3.139 RESID 65 (S): HA 4.220 4.220 4.223 -0.003 RESID 65 (S): CA 62.205 62.205 61.606 0.599 RESID 65 (S): CB 62.355 62.355 63.088 -0.733 RESID 66 (L): N 125.879 125.879 123.307 2.572 RESID 66 (L): HA 3.181 3.181 2.853 0.328 RESID 66 (L): CA 58.139 58.139 56.587 1.552 RESID 66 (L): CB 41.269 41.269 41.412 -0.143 RESID 67 (R): N 121.270 121.270 119.376 1.894 RESID 67 (R): HA 3.611 3.611 3.875 -0.264 RESID 67 (R): CA 59.995 59.995 59.624 0.371 RESID 67 (R): CB 29.825 29.825 29.875 -0.050 RESID 68 (K): N 120.624 120.624 118.775 1.849 RESID 68 (K): HA 3.951 3.951 4.024 -0.073 RESID 68 (K): CA 59.482 59.482 59.325 0.157 RESID 68 (K): CB 32.293 32.293 31.938 0.355 RESID 69 (F): N 122.104 122.104 119.784 2.320 RESID 69 (F): HA 4.256 4.256 4.317 -0.061 RESID 69 (F): CA 61.215 61.215 60.384 0.831 RESID 69 (F): CB 40.171 40.171 39.059 1.113 RESID 70 (A): N 121.297 121.297 120.110 1.187 RESID 70 (A): HA 3.732 3.732 3.873 -0.141 RESID 70 (A): CA 54.455 54.455 54.877 -0.422 RESID 70 (A): CB 18.697 18.697 18.066 0.631 RESID 71 (S): N 109.734 109.734 112.515 -2.781 RESID 71 (S): HA 3.948 3.948 4.124 -0.176 RESID 71 (S): CA 60.995 60.995 61.159 -0.164 RESID 71 (S): CB 63.451 63.451 63.476 -0.025 RESID 72 (Q): N 118.485 118.485 118.020 0.465 RESID 72 (Q): HA 4.307 4.307 4.202 0.105 RESID 72 (Q): CA 55.144 55.144 56.325 -1.181 RESID 72 (Q): CB 29.619 29.619 28.941 0.678 RESID 73 (K): N 121.680 121.680 121.363 0.317 RESID 73 (K): HA 4.597 4.597 4.229 0.368 RESID 73 (K): CA 53.219 53.219 55.322 -2.103 RESID 73 (K): CB 33.143 33.143 32.936 0.207 RESID 74 (S): CA 62.000 62.000 61.637 0.363 RESID 74 (S): CB 62.392 62.392 63.387 -0.995 RESID 75 (S): N 115.269 115.269 117.710 -2.441 RESID 75 (S): HA 4.299 4.299 4.256 0.043 RESID 75 (S): CA 59.939 59.939 60.401 -0.462 RESID 75 (S): CB 62.592 62.592 62.844 -0.252 RESID 76 (M): N 119.989 119.989 121.038 -1.049 RESID 76 (M): HA 4.338 4.338 4.300 0.038 RESID 76 (M): CA 57.159 57.159 58.135 -0.976 RESID 76 (M): CB 34.819 34.819 32.026 2.793 RESID 77 (K): N 121.432 121.432 120.603 0.829 RESID 77 (K): HA 3.613 3.613 4.057 -0.444 RESID 77 (K): CA 60.133 60.133 59.311 0.822 RESID 77 (K): CB 32.259 32.259 32.207 0.052 RESID 78 (E): N 117.200 117.200 117.253 -0.053 RESID 78 (E): HA 4.129 4.129 4.294 -0.165 RESID 78 (E): CA 57.530 57.530 56.919 0.611 RESID 78 (E): CB 29.525 29.525 29.683 -0.158 RESID 79 (L): N 119.315 119.315 119.328 -0.013 RESID 79 (L): HA 4.024 4.024 4.321 -0.297 RESID 79 (L): CA 57.082 57.082 56.724 0.358 RESID 79 (L): CB 42.871 42.871 42.909 -0.038 RESID 80 (L): N 114.760 114.760 118.780 -4.020 RESID 80 (L): HA 4.296 4.296 4.272 0.024 RESID 80 (L): CA 53.874 53.874 55.586 -1.712 RESID 80 (L): CB 41.708 41.708 40.536 1.172 RESID 81 (K): N 120.468 120.468 117.584 2.884 RESID 81 (K): HA 3.912 3.912 4.019 -0.107 RESID 81 (K): CA 59.201 59.201 58.727 0.474 RESID 81 (K): CB 32.409 32.409 31.686 0.723 RESID 82 (D): N 118.031 118.031 118.309 -0.278 RESID 82 (D): HA 4.693 4.693 4.489 0.204 RESID 82 (D): CA 55.118 55.118 56.840 -1.722 RESID 82 (D): CB 41.445 41.445 41.892 -0.448 RESID 83 (V): N 115.842 115.842 111.436 4.406 RESID 83 (V): HA 4.192 4.192 4.260 -0.068 RESID 83 (V): CA 61.812 61.812 62.109 -0.297 RESID 83 (V): CB 32.753 32.753 33.071 -0.318 RESID 84 (L): N 123.084 123.084 122.390 0.694 RESID 84 (L): HA 4.542 4.542 4.754 -0.212 RESID 84 (L): CA 52.038 52.038 51.874 0.164 RESID 84 (L): CB 42.140 42.140 42.521 -0.381 RESID 85 (P): HA 4.336 4.336 4.382 -0.046 RESID 85 (P): CA 62.853 62.853 63.247 -0.394 RESID 85 (P): CB 32.178 32.178 32.017 0.161 RESID 86 (Q): N 121.533 121.533 122.920 -1.387 RESID 86 (Q): HA 4.144 4.144 4.422 -0.278 RESID 86 (Q): CA 55.689 55.689 54.682 1.007 RESID 86 (Q): CB 29.618 29.618 30.309 -0.692 RESID 87 (K): N 123.688 123.688 117.687 6.001 RESID 87 (K): HA 4.246 4.246 4.087 0.159 RESID 87 (K): CA 56.241 56.241 57.001 -0.760 RESID 87 (K): CB 33.528 33.528 30.778 2.750 N HA C CA CB H RESID 4 (M): -2.587 -0.202 ----- 1.311 -0.071 ----- RESID 5 (D): -3.415 -0.255 ----- 0.340 0.153 ----- RESID 6 (E): 0.010 -0.505 ----- 1.313 -1.585 ----- RESID 7 (G): 1.740 ----- ----- 0.302 ----- ----- RESID 8 (A): 0.357 -0.017 ----- -0.060 0.381 ----- RESID 9 (V): 0.959 0.067 ----- 0.423 1.540 ----- RESID 10 (L): 4.519 0.428 ----- -1.168 3.378 ----- RESID 11 (T): ----- 0.849 ----- -2.157 3.217 ----- RESID 12 (L): ----- -0.233 ----- -0.016 -0.760 ----- RESID 13 (A): -0.697 -0.047 ----- -0.190 0.343 ----- RESID 14 (A): 3.304 -0.138 ----- 0.666 -0.638 ----- RESID 15 (D): -3.593 -0.186 ----- -2.003 -1.125 ----- RESID 16 (L): -6.816 -0.781 ----- 1.965 -0.439 ----- RESID 17 (S): -5.461 0.004 ----- 1.032 2.290 ----- RESID 18 (S): -3.621 0.646 ----- -2.276 1.822 ----- RESID 19 (A): -5.231 0.430 ----- -1.344 3.952 ----- RESID 20 (T): -1.410 0.701 ----- -0.804 2.145 ----- RESID 21 (L): -0.744 0.305 ----- -0.313 2.468 ----- RESID 22 (D): 3.610 0.195 ----- 0.567 -0.424 ----- RESID 23 (I): 0.663 -0.036 ----- -2.376 -0.693 ----- RESID 24 (S): 0.299 -0.020 ----- 0.233 0.914 ----- RESID 25 (K): 1.073 -0.411 ----- 2.404 -0.879 ----- RESID 26 (Q): -3.144 -0.350 ----- 3.684 1.424 ----- RESID 27 (W): -5.881 -0.165 ----- 2.029 0.470 ----- RESID 28 (S): 3.198 -0.689 ----- 2.761 -0.930 ----- RESID 29 (N): 1.840 0.093 ----- 1.188 -0.342 ----- RESID 30 (V): ----- ----- ----- -9.367 -2.185 ----- RESID 31 (F): 7.842 -1.295 ----- 6.881 1.248 ----- RESID 32 (N): -3.973 0.194 ----- 0.352 0.521 ----- RESID 33 (I): 1.466 -0.133 ----- -0.235 0.640 ----- RESID 34 (L): 1.790 0.085 ----- -0.151 -0.514 ----- RESID 35 (R): 3.303 -0.327 ----- 0.184 -0.505 ----- RESID 36 (E): 1.746 -0.100 ----- -0.578 -0.207 ----- RESID 37 (N): -0.034 -0.023 ----- -0.081 1.407 ----- RESID 38 (D): -4.886 0.193 ----- 0.970 -0.678 ----- RESID 39 (F): -4.163 0.105 ----- 2.050 -0.396 ----- RESID 40 (E): -4.096 -0.244 ----- 0.402 -0.557 ----- RESID 41 (P): ----- 0.682 ----- -0.889 0.508 ----- RESID 42 (K): -1.775 0.242 ----- 0.243 3.873 ----- RESID 43 (F): 4.382 0.892 ----- 0.342 2.168 ----- RESID 44 (L): 0.501 0.311 ----- -0.531 4.207 ----- RESID 45 (C): -4.495 0.808 ----- -1.940 2.695 ----- RESID 46 (E): -1.003 0.281 ----- -1.111 3.222 ----- RESID 47 (V): 4.729 0.358 ----- -0.455 0.462 ----- RESID 48 (K): 0.612 -0.039 ----- -1.070 3.842 ----- RESID 49 (L): 0.329 0.664 ----- -1.859 3.371 ----- RESID 50 (A): 11.506 1.889 ----- -3.611 6.320 ----- RESID 51 (F): 0.283 0.123 ----- 1.003 -1.343 ----- RESID 52 (K): -0.317 0.169 ----- -0.102 0.667 ----- RESID 53 (C): -2.768 0.075 ----- 0.020 0.350 ----- RESID 54 (D): 3.809 -0.019 ----- 0.333 -0.928 ----- RESID 55 (G): 0.259 ----- ----- 0.767 ----- ----- RESID 56 (E): -0.880 0.070 ----- -0.883 2.621 ----- RESID 57 (I): -0.504 -0.138 ----- 0.338 -0.227 ----- RESID 58 (K): 0.587 0.070 ----- -0.641 0.615 ----- RESID 59 (T): -2.921 0.833 ----- -0.647 2.558 ----- RESID 60 (F): -3.697 0.101 ----- 0.142 1.488 ----- RESID 61 (S): -0.191 0.037 ----- 0.345 0.207 ----- RESID 62 (D): -1.114 0.853 ----- 0.479 2.238 ----- RESID 63 (L): 2.904 -0.606 ----- 0.272 -0.902 ----- RESID 64 (Q): 1.982 -0.119 ----- 0.858 -0.655 ----- RESID 65 (S): 3.139 -0.003 ----- 0.599 -0.733 ----- RESID 66 (L): 2.572 0.328 ----- 1.552 -0.143 ----- RESID 67 (R): 1.894 -0.264 ----- 0.371 -0.050 ----- RESID 68 (K): 1.849 -0.073 ----- 0.157 0.355 ----- RESID 69 (F): 2.320 -0.061 ----- 0.831 1.113 ----- RESID 70 (A): 1.187 -0.141 ----- -0.422 0.631 ----- RESID 71 (S): -2.781 -0.176 ----- -0.164 -0.025 ----- RESID 72 (Q): 0.465 0.105 ----- -1.181 0.678 ----- RESID 73 (K): 0.317 0.368 ----- -2.103 0.207 ----- RESID 74 (S): ----- ----- ----- 0.363 -0.995 ----- RESID 75 (S): -2.441 0.043 ----- -0.462 -0.252 ----- RESID 76 (M): -1.049 0.038 ----- -0.976 2.793 ----- RESID 77 (K): 0.829 -0.444 ----- 0.822 0.052 ----- RESID 78 (E): -0.053 -0.165 ----- 0.611 -0.158 ----- RESID 79 (L): -0.013 -0.297 ----- 0.358 -0.038 ----- RESID 80 (L): -4.020 0.024 ----- -1.712 1.172 ----- RESID 81 (K): 2.884 -0.107 ----- 0.474 0.723 ----- RESID 82 (D): -0.278 0.204 ----- -1.722 -0.448 ----- RESID 83 (V): 4.406 -0.068 ----- -0.297 -0.318 ----- RESID 84 (L): 0.694 -0.212 ----- 0.164 -0.381 ----- RESID 85 (P): ----- -0.046 ----- -0.394 0.161 ----- RESID 86 (Q): -1.387 -0.278 ----- 1.007 -0.692 ----- RESID 87 (K): 6.001 0.159 ----- -0.760 2.750 ----- DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 78 Average Difference: -0.086 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 83 Average Difference: -0.043 +/- 0.436 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: 1.733 ppm Count: 85 Average Difference: 0.041 +/- 1.743 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 83 Average Difference: -0.729 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.645 -0.394 RESID 3 (L): CA 55.335 55.335 53.848 1.487 RESID 3 (L): CB 42.301 42.301 42.500 -0.199 RESID 4 (M): N 121.761 121.761 119.756 2.005 RESID 4 (M): HA 4.422 4.422 4.437 -0.015 RESID 4 (M): CA 55.404 55.404 54.752 0.652 RESID 4 (M): CB 33.059 33.059 29.680 3.378 RESID 5 (D): N 122.449 122.449 125.176 -2.727 RESID 5 (D): HA 4.579 4.579 4.735 -0.156 RESID 5 (D): CA 54.696 54.696 54.251 0.445 RESID 5 (D): CB 41.307 41.307 42.150 -0.843 RESID 6 (E): N 121.856 121.856 124.516 -2.660 RESID 6 (E): HA 4.274 4.274 4.559 -0.285 RESID 6 (E): CA 56.907 56.907 55.730 1.177 RESID 6 (E): CB 30.047 30.047 30.481 -0.434 RESID 7 (G): N 110.268 110.268 109.142 1.126 RESID 7 (G): CA 45.538 45.538 45.043 0.495 RESID 8 (A): N 123.141 123.141 122.681 0.460 RESID 8 (A): HA 4.523 4.523 4.650 -0.127 RESID 8 (A): CA 51.850 51.850 51.974 -0.124 RESID 8 (A): CB 20.732 20.732 20.205 0.527 RESID 9 (V): N 120.521 120.521 119.028 1.493 RESID 9 (V): HA 4.219 4.219 4.381 -0.162 RESID 9 (V): CA 61.901 61.901 61.554 0.347 RESID 9 (V): CB 33.936 33.936 32.235 1.701 RESID 10 (L): N 128.790 128.790 122.156 6.634 RESID 10 (L): HA 4.659 4.659 4.595 0.064 RESID 10 (L): CA 54.202 54.202 54.839 -0.637 RESID 10 (L): CB 43.815 43.815 42.195 1.620 RESID 11 (T): HA 5.349 5.349 4.575 0.774 RESID 11 (T): CA 60.386 60.386 61.798 -1.412 RESID 11 (T): CB 72.001 72.001 69.710 2.291 RESID 12 (L): HA 4.461 4.461 4.561 -0.100 RESID 12 (L): CA 54.421 54.421 54.268 0.153 RESID 12 (L): CB 43.433 43.433 42.882 0.551 RESID 13 (A): N 125.942 125.942 127.209 -1.267 RESID 13 (A): HA 4.311 4.311 4.683 -0.372 RESID 13 (A): CA 51.973 51.973 51.107 0.866 RESID 13 (A): CB 20.258 20.258 22.077 -1.819 RESID 14 (A): N 125.619 125.619 122.668 2.951 RESID 14 (A): HA 4.121 4.121 4.128 -0.007 RESID 14 (A): CA 54.677 54.677 54.463 0.214 RESID 14 (A): CB 18.366 18.366 18.614 -0.248 RESID 15 (D): N 114.584 114.584 113.658 0.926 RESID 15 (D): HA 4.482 4.482 4.607 -0.125 RESID 15 (D): CA 52.858 52.858 54.499 -1.641 RESID 15 (D): CB 40.064 40.064 40.841 -0.777 RESID 16 (L): N 115.700 115.700 122.114 -6.414 RESID 16 (L): HA 3.667 3.667 4.505 -0.838 RESID 16 (L): CA 56.389 56.389 54.802 1.587 RESID 16 (L): CB 40.261 40.261 40.033 0.228 RESID 17 (S): N 112.160 112.160 114.069 -1.909 RESID 17 (S): HA 4.389 4.389 4.467 -0.078 RESID 17 (S): CA 59.732 59.732 58.758 0.973 RESID 17 (S): CB 64.092 64.092 63.999 0.093 RESID 18 (S): N 114.973 114.973 120.490 -5.517 RESID 18 (S): HA 5.024 5.024 4.586 0.438 RESID 18 (S): CA 56.996 56.996 57.682 -0.687 RESID 18 (S): CB 65.549 65.549 62.864 2.685 RESID 19 (A): N 122.800 122.800 131.156 -8.356 RESID 19 (A): HA 4.993 4.993 4.627 0.366 RESID 19 (A): CA 50.637 50.637 51.468 -0.831 RESID 19 (A): CB 23.521 23.521 19.790 3.731 RESID 20 (T): N 115.578 115.578 113.931 1.647 RESID 20 (T): HA 5.016 5.016 4.390 0.626 RESID 20 (T): CA 61.219 61.219 61.679 -0.460 RESID 20 (T): CB 71.159 71.159 69.160 1.999 RESID 21 (L): N 126.796 126.796 117.790 9.006 RESID 21 (L): HA 4.721 4.721 4.477 0.244 RESID 21 (L): CA 53.679 53.679 54.728 -1.049 RESID 21 (L): CB 44.900 44.900 42.483 2.417 RESID 22 (D): N 124.700 124.700 118.156 6.544 RESID 22 (D): HA 4.757 4.757 4.656 0.101 RESID 22 (D): CA 54.017 54.017 53.490 0.527 RESID 22 (D): CB 41.983 41.983 43.074 -1.091 RESID 23 (I): N 124.629 124.629 117.968 6.661 RESID 23 (I): HA 4.031 4.031 4.349 -0.318 RESID 23 (I): CA 59.629 59.629 62.220 -2.591 RESID 23 (I): CB 38.062 38.062 39.131 -1.069 RESID 24 (S): N 125.361 125.361 122.863 2.498 RESID 24 (S): HA 4.398 4.398 4.948 -0.550 RESID 24 (S): CA 58.184 58.184 57.421 0.763 RESID 24 (S): CB 64.557 64.557 66.388 -1.831 RESID 25 (K): N 124.630 124.630 120.648 3.982 RESID 25 (K): HA 4.181 4.181 4.610 -0.429 RESID 25 (K): CA 58.427 58.427 56.946 1.481 RESID 25 (K): CB 32.042 32.042 33.841 -1.799 RESID 26 (Q): N 117.379 117.379 119.827 -2.448 RESID 26 (Q): HA 4.066 4.066 4.385 -0.319 RESID 26 (Q): CA 59.321 59.321 55.755 3.566 RESID 26 (Q): CB 28.773 28.773 26.897 1.876 RESID 27 (W): N 118.412 118.412 127.172 -8.760 RESID 27 (W): HA 4.561 4.561 4.739 -0.178 RESID 27 (W): CA 60.228 60.228 58.243 1.985 RESID 27 (W): CB 30.121 30.121 29.726 0.395 RESID 28 (S): N 117.604 117.604 114.668 2.936 RESID 28 (S): HA 4.009 4.009 4.265 -0.256 RESID 28 (S): CA 62.130 62.130 59.224 2.906 RESID 28 (S): CB 62.273 62.273 63.655 -1.382 RESID 29 (N): N 121.383 121.383 119.637 1.746 RESID 29 (N): HA 4.595 4.595 4.595 -0.000 RESID 29 (N): CA 55.824 55.824 53.181 2.643 RESID 29 (N): CB 38.163 38.163 36.885 1.278 RESID 30 (V): CA 56.222 56.222 63.504 -7.282 RESID 30 (V): CB 29.494 29.494 32.674 -3.180 RESID 31 (F): N 121.135 121.135 117.388 3.747 RESID 31 (F): HA 3.517 3.517 4.617 -1.100 RESID 31 (F): CA 62.835 62.835 57.367 5.468 RESID 31 (F): CB 40.156 40.156 38.134 2.022 RESID 32 (N): N 117.099 117.099 120.188 -3.089 RESID 32 (N): HA 4.368 4.368 4.445 -0.077 RESID 32 (N): CA 57.015 57.015 56.573 0.442 RESID 32 (N): CB 38.839 38.839 38.503 0.336 RESID 33 (I): N 120.541 120.541 119.175 1.366 RESID 33 (I): HA 3.789 3.789 3.791 -0.002 RESID 33 (I): CA 64.520 64.520 64.217 0.303 RESID 33 (I): CB 38.339 38.339 37.006 1.333 RESID 34 (L): N 121.099 121.099 118.745 2.354 RESID 34 (L): HA 3.858 3.858 3.935 -0.077 RESID 34 (L): CA 57.819 57.819 57.544 0.275 RESID 34 (L): CB 40.665 40.665 41.151 -0.486 RESID 35 (R): N 122.638 122.638 120.598 2.040 RESID 35 (R): HA 3.856 3.856 4.108 -0.252 RESID 35 (R): CA 59.121 59.121 59.697 -0.576 RESID 35 (R): CB 29.849 29.849 30.075 -0.226 RESID 36 (E): N 120.533 120.533 119.702 0.831 RESID 36 (E): HA 4.110 4.110 4.175 -0.065 RESID 36 (E): CA 58.210 58.210 58.745 -0.535 RESID 36 (E): CB 29.729 29.729 29.285 0.444 RESID 37 (N): N 115.321 115.321 115.396 -0.075 RESID 37 (N): HA 4.838 4.838 4.944 -0.106 RESID 37 (N): CA 53.744 53.744 53.313 0.430 RESID 37 (N): CB 40.546 40.546 39.235 1.311 RESID 38 (D): N 111.921 111.921 118.597 -6.676 RESID 38 (D): HA 4.685 4.685 4.417 0.268 RESID 38 (D): CA 56.511 56.511 55.231 1.280 RESID 38 (D): CB 38.202 38.202 39.637 -1.435 RESID 39 (F): N 114.378 114.378 118.944 -4.566 RESID 39 (F): HA 4.584 4.584 4.550 0.034 RESID 39 (F): CA 59.418 59.418 58.022 1.396 RESID 39 (F): CB 38.965 38.965 39.837 -0.872 RESID 40 (E): N 115.531 115.531 119.698 -4.167 RESID 40 (E): HA 3.908 3.908 4.187 -0.279 RESID 40 (E): CA 56.255 56.255 55.865 0.390 RESID 40 (E): CB 28.726 28.726 29.184 -0.458 RESID 41 (P): HA 5.293 5.293 4.600 0.693 RESID 41 (P): CA 61.899 61.899 62.742 -0.843 RESID 41 (P): CB 33.151 33.151 32.343 0.808 RESID 42 (K): N 118.255 118.255 123.401 -5.146 RESID 42 (K): HA 4.700 4.700 4.272 0.428 RESID 42 (K): CA 55.476 55.476 57.372 -1.896 RESID 42 (K): CB 36.723 36.723 32.891 3.832 RESID 43 (F): N 122.245 122.245 120.129 2.116 RESID 43 (F): HA 5.445 5.445 4.556 0.889 RESID 43 (F): CA 57.496 57.496 57.036 0.460 RESID 43 (F): CB 41.129 41.129 40.482 0.647 RESID 44 (L): N 124.272 124.272 125.582 -1.310 RESID 44 (L): HA 4.813 4.813 3.769 1.044 RESID 44 (L): CA 53.210 53.210 53.142 0.068 RESID 44 (L): CB 44.365 44.365 42.121 2.244 RESID 45 (C): N 120.218 120.218 123.832 -3.614 RESID 45 (C): HA 5.190 5.190 4.379 0.811 RESID 45 (C): CA 56.881 56.881 59.536 -2.655 RESID 45 (C): CB 30.509 30.509 26.563 3.946 RESID 46 (E): N 127.444 127.444 127.351 0.093 RESID 46 (E): HA 4.602 4.602 4.551 0.051 RESID 46 (E): CA 55.198 55.198 55.822 -0.624 RESID 46 (E): CB 32.378 32.378 30.574 1.804 RESID 47 (V): N 126.664 126.664 122.165 4.499 RESID 47 (V): HA 4.732 4.732 4.218 0.514 RESID 47 (V): CA 61.110 61.110 61.999 -0.889 RESID 47 (V): CB 33.464 33.464 30.611 2.853 RESID 48 (K): N 124.434 124.434 126.066 -1.632 RESID 48 (K): HA 4.867 4.867 4.637 0.230 RESID 48 (K): CA 54.152 54.152 54.257 -0.105 RESID 48 (K): CB 36.771 36.771 33.422 3.349 RESID 49 (L): N 124.048 124.048 122.703 1.345 RESID 49 (L): HA 4.911 4.911 4.186 0.725 RESID 49 (L): CA 53.967 53.967 56.338 -2.371 RESID 49 (L): CB 45.981 45.981 41.889 4.092 RESID 50 (A): N 130.149 130.149 119.733 10.416 RESID 50 (A): HA 5.840 5.840 4.063 1.777 RESID 50 (A): CA 49.275 49.275 52.803 -3.528 RESID 50 (A): CB 23.034 23.034 17.023 6.011 RESID 51 (F): N 115.001 115.001 115.181 -0.180 RESID 51 (F): HA 4.811 4.811 4.774 0.037 RESID 51 (F): CA 56.735 56.735 55.791 0.944 RESID 51 (F): CB 39.262 39.262 40.974 -1.712 RESID 52 (K): N 122.139 122.139 122.073 0.066 RESID 52 (K): HA 4.904 4.904 4.931 -0.027 RESID 52 (K): CA 55.370 55.370 55.732 -0.362 RESID 52 (K): CB 34.075 34.075 33.254 0.821 RESID 53 (C): N 125.893 125.893 128.697 -2.804 RESID 53 (C): HA 4.801 4.801 4.752 0.049 RESID 53 (C): CA 58.656 58.656 58.339 0.317 RESID 53 (C): CB 28.954 28.954 28.221 0.733 RESID 54 (D): N 131.027 131.027 126.559 4.468 RESID 54 (D): HA 4.356 4.356 4.385 -0.029 RESID 54 (D): CA 55.789 55.789 55.780 0.009 RESID 54 (D): CB 39.842 39.842 40.710 -0.868 RESID 55 (G): N 104.172 104.172 105.177 -1.005 RESID 55 (G): CA 45.685 45.685 44.973 0.712 RESID 56 (E): N 120.557 120.557 121.229 -0.672 RESID 56 (E): HA 4.639 4.639 4.599 0.040 RESID 56 (E): CA 54.069 54.069 54.812 -0.743 RESID 56 (E): CB 33.498 33.498 31.127 2.371 RESID 57 (I): N 123.029 123.029 122.665 0.364 RESID 57 (I): HA 4.356 4.356 4.537 -0.181 RESID 57 (I): CA 59.809 59.809 59.694 0.115 RESID 57 (I): CB 36.876 36.876 37.091 -0.215 RESID 58 (K): N 130.275 130.275 130.025 0.250 RESID 58 (K): HA 4.190 4.190 4.379 -0.189 RESID 58 (K): CA 52.259 52.259 53.382 -1.123 RESID 58 (K): CB 33.114 33.114 31.971 1.143 RESID 59 (T): N 112.811 112.811 117.955 -5.144 RESID 59 (T): HA 5.100 5.100 4.432 0.668 RESID 59 (T): CA 60.409 60.409 61.924 -1.515 RESID 59 (T): CB 70.886 70.886 67.835 3.051 RESID 60 (F): N 121.789 121.789 125.963 -4.174 RESID 60 (F): HA 4.768 4.768 4.824 -0.056 RESID 60 (F): CA 57.623 57.623 57.316 0.307 RESID 60 (F): CB 44.138 44.138 42.617 1.521 RESID 61 (S): N 116.498 116.498 115.932 0.566 RESID 61 (S): HA 4.876 4.876 4.611 0.265 RESID 61 (S): CA 58.232 58.232 57.905 0.327 RESID 61 (S): CB 64.611 64.611 64.759 -0.148 RESID 62 (D): N 117.813 117.813 121.870 -4.057 RESID 62 (D): HA 5.076 5.076 4.754 0.322 RESID 62 (D): CA 53.246 53.246 53.008 0.238 RESID 62 (D): CB 44.175 44.175 43.010 1.165 RESID 63 (L): N 122.385 122.385 127.308 -4.923 RESID 63 (L): HA 3.823 3.823 4.085 -0.262 RESID 63 (L): CA 56.818 56.818 57.512 -0.694 RESID 63 (L): CB 41.975 41.975 42.346 -0.371 RESID 64 (Q): N 121.981 121.981 119.644 2.337 RESID 64 (Q): HA 4.010 4.010 4.124 -0.114 RESID 64 (Q): CA 59.379 59.379 59.348 0.031 RESID 64 (Q): CB 27.595 27.595 28.689 -1.094 RESID 65 (S): N 118.758 118.758 115.724 3.034 RESID 65 (S): HA 4.220 4.220 4.374 -0.154 RESID 65 (S): CA 62.205 62.205 62.108 0.098 RESID 65 (S): CB 62.355 62.355 63.174 -0.819 RESID 66 (L): N 125.879 125.879 124.189 1.690 RESID 66 (L): HA 3.181 3.181 3.881 -0.700 RESID 66 (L): CA 58.139 58.139 57.320 0.819 RESID 66 (L): CB 41.269 41.269 41.508 -0.239 RESID 67 (R): N 121.270 121.270 119.792 1.478 RESID 67 (R): HA 3.611 3.611 3.877 -0.266 RESID 67 (R): CA 59.995 59.995 60.161 -0.166 RESID 67 (R): CB 29.825 29.825 29.998 -0.173 RESID 68 (K): N 120.624 120.624 118.724 1.900 RESID 68 (K): HA 3.951 3.951 4.051 -0.100 RESID 68 (K): CA 59.482 59.482 59.753 -0.271 RESID 68 (K): CB 32.293 32.293 32.263 0.030 RESID 69 (F): N 122.104 122.104 120.699 1.405 RESID 69 (F): HA 4.256 4.256 4.591 -0.335 RESID 69 (F): CA 61.215 61.215 60.423 0.792 RESID 69 (F): CB 40.171 40.171 39.321 0.850 RESID 70 (A): N 121.297 121.297 120.893 0.404 RESID 70 (A): HA 3.732 3.732 3.862 -0.130 RESID 70 (A): CA 54.455 54.455 54.478 -0.023 RESID 70 (A): CB 18.697 18.697 18.549 0.148 RESID 71 (S): N 109.734 109.734 111.566 -1.832 RESID 71 (S): HA 3.948 3.948 4.182 -0.234 RESID 71 (S): CA 60.995 60.995 61.411 -0.416 RESID 71 (S): CB 63.451 63.451 63.596 -0.145 RESID 72 (Q): N 118.485 118.485 117.930 0.555 RESID 72 (Q): HA 4.307 4.307 4.249 0.058 RESID 72 (Q): CA 55.144 55.144 56.350 -1.206 RESID 72 (Q): CB 29.619 29.619 29.010 0.609 RESID 73 (K): N 121.680 121.680 122.304 -0.624 RESID 73 (K): HA 4.597 4.597 4.363 0.234 RESID 73 (K): CA 53.219 53.219 54.764 -1.545 RESID 73 (K): CB 33.143 33.143 32.216 0.927 RESID 74 (S): CA 62.000 62.000 61.780 0.220 RESID 74 (S): CB 62.392 62.392 62.889 -0.497 RESID 75 (S): N 115.269 115.269 117.198 -1.929 RESID 75 (S): HA 4.299 4.299 4.285 0.014 RESID 75 (S): CA 59.939 59.939 61.505 -1.566 RESID 75 (S): CB 62.592 62.592 62.890 -0.298 RESID 76 (M): N 119.989 119.989 121.430 -1.441 RESID 76 (M): HA 4.338 4.338 4.317 0.021 RESID 76 (M): CA 57.159 57.159 58.060 -0.901 RESID 76 (M): CB 34.819 34.819 32.211 2.608 RESID 77 (K): N 121.432 121.432 120.202 1.230 RESID 77 (K): HA 3.613 3.613 3.944 -0.331 RESID 77 (K): CA 60.133 60.133 60.097 0.036 RESID 77 (K): CB 32.259 32.259 32.370 -0.111 RESID 78 (E): N 117.200 117.200 118.219 -1.019 RESID 78 (E): HA 4.129 4.129 4.175 -0.046 RESID 78 (E): CA 57.530 57.530 58.259 -0.729 RESID 78 (E): CB 29.525 29.525 29.215 0.310 RESID 79 (L): N 119.315 119.315 119.718 -0.403 RESID 79 (L): HA 4.024 4.024 4.195 -0.171 RESID 79 (L): CA 57.082 57.082 57.118 -0.036 RESID 79 (L): CB 42.871 42.871 42.168 0.703 RESID 80 (L): N 114.760 114.760 119.236 -4.476 RESID 80 (L): HA 4.296 4.296 4.138 0.158 RESID 80 (L): CA 53.874 53.874 56.828 -2.954 RESID 80 (L): CB 41.708 41.708 41.031 0.677 RESID 81 (K): N 120.468 120.468 117.211 3.257 RESID 81 (K): HA 3.912 3.912 4.319 -0.407 RESID 81 (K): CA 59.201 59.201 58.452 0.749 RESID 81 (K): CB 32.409 32.409 31.599 0.810 RESID 82 (D): N 118.031 118.031 119.475 -1.444 RESID 82 (D): HA 4.693 4.693 4.473 0.220 RESID 82 (D): CA 55.118 55.118 56.664 -1.546 RESID 82 (D): CB 41.445 41.445 41.450 -0.005 RESID 83 (V): N 115.842 115.842 112.939 2.903 RESID 83 (V): HA 4.192 4.192 4.323 -0.131 RESID 83 (V): CA 61.812 61.812 61.435 0.377 RESID 83 (V): CB 32.753 32.753 33.617 -0.864 RESID 84 (L): N 123.084 123.084 123.496 -0.412 RESID 84 (L): HA 4.542 4.542 4.944 -0.402 RESID 84 (L): CA 52.038 52.038 51.619 0.419 RESID 84 (L): CB 42.140 42.140 44.716 -2.576 RESID 85 (P): HA 4.336 4.336 4.567 -0.231 RESID 85 (P): CA 62.853 62.853 62.577 0.276 RESID 85 (P): CB 32.178 32.178 31.973 0.205 RESID 86 (Q): N 121.533 121.533 125.041 -3.508 RESID 86 (Q): HA 4.144 4.144 4.334 -0.190 RESID 86 (Q): CA 55.689 55.689 54.968 0.721 RESID 86 (Q): CB 29.618 29.618 27.727 1.891 RESID 87 (K): N 123.688 123.688 123.922 -0.234 RESID 87 (K): HA 4.246 4.246 4.326 -0.080 RESID 87 (K): CA 56.241 56.241 56.767 -0.526 RESID 87 (K): CB 33.528 33.528 33.117 0.411 N HA C CA CB H RESID 4 (M): 2.005 -0.015 ----- 0.652 3.378 ----- RESID 5 (D): -2.727 -0.156 ----- 0.445 -0.843 ----- RESID 6 (E): -2.660 -0.285 ----- 1.177 -0.434 ----- RESID 7 (G): 1.126 ----- ----- 0.495 ----- ----- RESID 8 (A): 0.460 -0.127 ----- -0.124 0.527 ----- RESID 9 (V): 1.493 -0.162 ----- 0.347 1.701 ----- RESID 10 (L): 6.634 0.064 ----- -0.637 1.620 ----- RESID 11 (T): ----- 0.774 ----- -1.412 2.291 ----- RESID 12 (L): ----- -0.100 ----- 0.153 0.551 ----- RESID 13 (A): -1.267 -0.372 ----- 0.866 -1.819 ----- RESID 14 (A): 2.951 -0.007 ----- 0.214 -0.248 ----- RESID 15 (D): 0.926 -0.125 ----- -1.641 -0.777 ----- RESID 16 (L): -6.414 -0.838 ----- 1.587 0.228 ----- RESID 17 (S): -1.909 -0.078 ----- 0.973 0.093 ----- RESID 18 (S): -5.517 0.438 ----- -0.687 2.685 ----- RESID 19 (A): -8.356 0.366 ----- -0.831 3.731 ----- RESID 20 (T): 1.647 0.626 ----- -0.460 1.999 ----- RESID 21 (L): 9.006 0.244 ----- -1.049 2.417 ----- RESID 22 (D): 6.544 0.101 ----- 0.527 -1.091 ----- RESID 23 (I): 6.661 -0.318 ----- -2.591 -1.069 ----- RESID 24 (S): 2.498 -0.550 ----- 0.763 -1.831 ----- RESID 25 (K): 3.982 -0.429 ----- 1.481 -1.799 ----- RESID 26 (Q): -2.448 -0.319 ----- 3.566 1.876 ----- RESID 27 (W): -8.760 -0.178 ----- 1.985 0.395 ----- RESID 28 (S): 2.936 -0.256 ----- 2.906 -1.382 ----- RESID 29 (N): 1.746 -0.000 ----- 2.643 1.278 ----- RESID 30 (V): ----- ----- ----- -7.282 -3.180 ----- RESID 31 (F): 3.747 -1.100 ----- 5.468 2.022 ----- RESID 32 (N): -3.089 -0.077 ----- 0.442 0.336 ----- RESID 33 (I): 1.366 -0.002 ----- 0.303 1.333 ----- RESID 34 (L): 2.354 -0.077 ----- 0.275 -0.486 ----- RESID 35 (R): 2.040 -0.252 ----- -0.576 -0.226 ----- RESID 36 (E): 0.831 -0.065 ----- -0.535 0.444 ----- RESID 37 (N): -0.075 -0.106 ----- 0.430 1.311 ----- RESID 38 (D): -6.676 0.268 ----- 1.280 -1.435 ----- RESID 39 (F): -4.566 0.034 ----- 1.396 -0.872 ----- RESID 40 (E): -4.167 -0.279 ----- 0.390 -0.458 ----- RESID 41 (P): ----- 0.693 ----- -0.843 0.808 ----- RESID 42 (K): -5.146 0.428 ----- -1.896 3.832 ----- RESID 43 (F): 2.116 0.889 ----- 0.460 0.647 ----- RESID 44 (L): -1.310 1.044 ----- 0.068 2.244 ----- RESID 45 (C): -3.614 0.811 ----- -2.655 3.946 ----- RESID 46 (E): 0.093 0.051 ----- -0.624 1.804 ----- RESID 47 (V): 4.499 0.514 ----- -0.889 2.853 ----- RESID 48 (K): -1.632 0.230 ----- -0.105 3.349 ----- RESID 49 (L): 1.345 0.725 ----- -2.371 4.092 ----- RESID 50 (A): 10.416 1.777 ----- -3.528 6.011 ----- RESID 51 (F): -0.180 0.037 ----- 0.944 -1.712 ----- RESID 52 (K): 0.066 -0.027 ----- -0.362 0.821 ----- RESID 53 (C): -2.804 0.049 ----- 0.317 0.733 ----- RESID 54 (D): 4.468 -0.029 ----- 0.009 -0.868 ----- RESID 55 (G): -1.005 ----- ----- 0.712 ----- ----- RESID 56 (E): -0.672 0.040 ----- -0.743 2.371 ----- RESID 57 (I): 0.364 -0.181 ----- 0.115 -0.215 ----- RESID 58 (K): 0.250 -0.189 ----- -1.123 1.143 ----- RESID 59 (T): -5.144 0.668 ----- -1.515 3.051 ----- RESID 60 (F): -4.174 -0.056 ----- 0.307 1.521 ----- RESID 61 (S): 0.566 0.265 ----- 0.327 -0.148 ----- RESID 62 (D): -4.057 0.322 ----- 0.238 1.165 ----- RESID 63 (L): -4.923 -0.262 ----- -0.694 -0.371 ----- RESID 64 (Q): 2.337 -0.114 ----- 0.031 -1.094 ----- RESID 65 (S): 3.034 -0.154 ----- 0.098 -0.819 ----- RESID 66 (L): 1.690 -0.700 ----- 0.819 -0.239 ----- RESID 67 (R): 1.478 -0.266 ----- -0.166 -0.173 ----- RESID 68 (K): 1.900 -0.100 ----- -0.271 0.030 ----- RESID 69 (F): 1.405 -0.335 ----- 0.792 0.850 ----- RESID 70 (A): 0.404 -0.130 ----- -0.023 0.148 ----- RESID 71 (S): -1.832 -0.234 ----- -0.416 -0.145 ----- RESID 72 (Q): 0.555 0.058 ----- -1.206 0.609 ----- RESID 73 (K): -0.624 0.234 ----- -1.545 0.927 ----- RESID 74 (S): ----- ----- ----- 0.220 -0.497 ----- RESID 75 (S): -1.929 0.014 ----- -1.566 -0.298 ----- RESID 76 (M): -1.441 0.021 ----- -0.901 2.608 ----- RESID 77 (K): 1.230 -0.331 ----- 0.036 -0.111 ----- RESID 78 (E): -1.019 -0.046 ----- -0.729 0.310 ----- RESID 79 (L): -0.403 -0.171 ----- -0.036 0.703 ----- RESID 80 (L): -4.476 0.158 ----- -2.954 0.677 ----- RESID 81 (K): 3.257 -0.407 ----- 0.749 0.810 ----- RESID 82 (D): -1.444 0.220 ----- -1.546 -0.005 ----- RESID 83 (V): 2.903 -0.131 ----- 0.377 -0.864 ----- RESID 84 (L): -0.412 -0.402 ----- 0.419 -2.576 ----- RESID 85 (P): ----- -0.231 ----- 0.276 0.205 ----- RESID 86 (Q): -3.508 -0.190 ----- 0.721 1.891 ----- RESID 87 (K): -0.234 -0.080 ----- -0.526 0.411 ----- DATA CS_STAT_INFO N RMS: 3.605 ppm Count: 78 Average Difference: 0.068 +/- 3.628 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 83 Average Difference: -0.006 +/- 0.418 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: 1.555 ppm Count: 85 Average Difference: 0.080 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 1.760 ppm Count: 83 Average Difference: -0.633 +/- 1.652 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.481 -0.230 RESID 3 (L): CA 55.335 55.335 55.074 0.261 RESID 3 (L): CB 42.301 42.301 39.950 2.350 RESID 4 (M): N 121.761 121.761 124.788 -3.027 RESID 4 (M): HA 4.422 4.422 4.549 -0.127 RESID 4 (M): CA 55.404 55.404 54.869 0.535 RESID 4 (M): CB 33.059 33.059 32.631 0.428 RESID 5 (D): N 122.449 122.449 124.379 -1.930 RESID 5 (D): HA 4.579 4.579 4.792 -0.213 RESID 5 (D): CA 54.696 54.696 54.245 0.451 RESID 5 (D): CB 41.307 41.307 42.578 -1.272 RESID 6 (E): N 121.856 121.856 125.297 -3.441 RESID 6 (E): HA 4.274 4.274 4.636 -0.362 RESID 6 (E): CA 56.907 56.907 55.938 0.969 RESID 6 (E): CB 30.047 30.047 30.246 -0.199 RESID 7 (G): N 110.268 110.268 112.408 -2.140 RESID 7 (G): CA 45.538 45.538 44.768 0.770 RESID 8 (A): N 123.141 123.141 122.459 0.682 RESID 8 (A): HA 4.523 4.523 4.421 0.102 RESID 8 (A): CA 51.850 51.850 51.820 0.030 RESID 8 (A): CB 20.732 20.732 20.512 0.220 RESID 9 (V): N 120.521 120.521 124.671 -4.150 RESID 9 (V): HA 4.219 4.219 4.001 0.218 RESID 9 (V): CA 61.901 61.901 62.475 -0.574 RESID 9 (V): CB 33.936 33.936 32.327 1.609 RESID 10 (L): N 128.790 128.790 129.564 -0.774 RESID 10 (L): HA 4.659 4.659 4.216 0.443 RESID 10 (L): CA 54.202 54.202 54.633 -0.431 RESID 10 (L): CB 43.815 43.815 41.942 1.873 RESID 11 (T): HA 5.349 5.349 4.273 1.076 RESID 11 (T): CA 60.386 60.386 62.568 -2.182 RESID 11 (T): CB 72.001 72.001 68.505 3.496 RESID 12 (L): HA 4.461 4.461 4.436 0.025 RESID 12 (L): CA 54.421 54.421 54.229 0.192 RESID 12 (L): CB 43.433 43.433 43.261 0.172 RESID 13 (A): N 125.942 125.942 124.809 1.133 RESID 13 (A): HA 4.311 4.311 4.268 0.043 RESID 13 (A): CA 51.973 51.973 52.513 -0.540 RESID 13 (A): CB 20.258 20.258 19.608 0.650 RESID 14 (A): N 125.619 125.619 121.442 4.177 RESID 14 (A): HA 4.121 4.121 4.064 0.057 RESID 14 (A): CA 54.677 54.677 54.084 0.593 RESID 14 (A): CB 18.366 18.366 18.823 -0.457 RESID 15 (D): N 114.584 114.584 115.425 -0.841 RESID 15 (D): HA 4.482 4.482 4.636 -0.154 RESID 15 (D): CA 52.858 52.858 54.517 -1.659 RESID 15 (D): CB 40.064 40.064 42.025 -1.961 RESID 16 (L): N 115.700 115.700 120.804 -5.104 RESID 16 (L): HA 3.667 3.667 4.581 -0.914 RESID 16 (L): CA 56.389 56.389 54.935 1.454 RESID 16 (L): CB 40.261 40.261 43.844 -3.583 RESID 17 (S): N 112.160 112.160 115.362 -3.202 RESID 17 (S): HA 4.389 4.389 4.415 -0.026 RESID 17 (S): CA 59.732 59.732 59.029 0.703 RESID 17 (S): CB 64.092 64.092 64.150 -0.057 RESID 18 (S): N 114.973 114.973 119.670 -4.697 RESID 18 (S): HA 5.024 5.024 4.535 0.489 RESID 18 (S): CA 56.996 56.996 58.108 -1.112 RESID 18 (S): CB 65.549 65.549 62.623 2.926 RESID 19 (A): N 122.800 122.800 130.126 -7.326 RESID 19 (A): HA 4.993 4.993 4.587 0.406 RESID 19 (A): CA 50.637 50.637 51.436 -0.799 RESID 19 (A): CB 23.521 23.521 19.234 4.287 RESID 20 (T): N 115.578 115.578 116.592 -1.014 RESID 20 (T): HA 5.016 5.016 4.099 0.917 RESID 20 (T): CA 61.219 61.219 64.431 -3.212 RESID 20 (T): CB 71.159 71.159 68.697 2.462 RESID 21 (L): N 126.796 126.796 129.826 -3.030 RESID 21 (L): HA 4.721 4.721 4.527 0.194 RESID 21 (L): CA 53.679 53.679 54.276 -0.597 RESID 21 (L): CB 44.900 44.900 44.343 0.557 RESID 22 (D): N 124.700 124.700 124.452 0.248 RESID 22 (D): HA 4.757 4.757 4.883 -0.126 RESID 22 (D): CA 54.017 54.017 53.541 0.476 RESID 22 (D): CB 41.983 41.983 42.167 -0.184 RESID 23 (I): N 124.629 124.629 121.967 2.662 RESID 23 (I): HA 4.031 4.031 4.513 -0.482 RESID 23 (I): CA 59.629 59.629 60.887 -1.258 RESID 23 (I): CB 38.062 38.062 39.667 -1.605 RESID 24 (S): N 125.361 125.361 123.827 1.534 RESID 24 (S): HA 4.398 4.398 4.648 -0.250 RESID 24 (S): CA 58.184 58.184 57.674 0.510 RESID 24 (S): CB 64.557 64.557 64.881 -0.324 RESID 25 (K): N 124.630 124.630 118.374 6.256 RESID 25 (K): HA 4.181 4.181 3.907 0.274 RESID 25 (K): CA 58.427 58.427 56.972 1.455 RESID 25 (K): CB 32.042 32.042 32.782 -0.740 RESID 26 (Q): N 117.379 117.379 119.852 -2.473 RESID 26 (Q): HA 4.066 4.066 4.107 -0.041 RESID 26 (Q): CA 59.321 59.321 55.294 4.027 RESID 26 (Q): CB 28.773 28.773 26.620 2.153 RESID 27 (W): N 118.412 118.412 120.255 -1.843 RESID 27 (W): HA 4.561 4.561 4.865 -0.304 RESID 27 (W): CA 60.228 60.228 55.840 4.388 RESID 27 (W): CB 30.121 30.121 27.919 2.203 RESID 28 (S): N 117.604 117.604 116.404 1.200 RESID 28 (S): HA 4.009 4.009 4.650 -0.641 RESID 28 (S): CA 62.130 62.130 58.304 3.826 RESID 28 (S): CB 62.273 62.273 63.739 -1.466 RESID 29 (N): N 121.383 121.383 122.684 -1.301 RESID 29 (N): HA 4.595 4.595 4.706 -0.111 RESID 29 (N): CA 55.824 55.824 52.371 3.453 RESID 29 (N): CB 38.163 38.163 37.994 0.169 RESID 30 (V): CA 56.222 56.222 62.493 -6.271 RESID 30 (V): CB 29.494 29.494 31.006 -1.512 RESID 31 (F): N 121.135 121.135 119.931 1.204 RESID 31 (F): HA 3.517 3.517 3.962 -0.445 RESID 31 (F): CA 62.835 62.835 57.943 4.892 RESID 31 (F): CB 40.156 40.156 35.935 4.221 RESID 32 (N): N 117.099 117.099 119.237 -2.138 RESID 32 (N): HA 4.368 4.368 4.288 0.080 RESID 32 (N): CA 57.015 57.015 55.773 1.242 RESID 32 (N): CB 38.839 38.839 38.708 0.131 RESID 33 (I): N 120.541 120.541 119.291 1.250 RESID 33 (I): HA 3.789 3.789 3.786 0.003 RESID 33 (I): CA 64.520 64.520 64.050 0.470 RESID 33 (I): CB 38.339 38.339 36.778 1.561 RESID 34 (L): N 121.099 121.099 119.747 1.352 RESID 34 (L): HA 3.858 3.858 3.873 -0.015 RESID 34 (L): CA 57.819 57.819 58.126 -0.307 RESID 34 (L): CB 40.665 40.665 41.204 -0.539 RESID 35 (R): N 122.638 122.638 120.040 2.598 RESID 35 (R): HA 3.856 3.856 4.143 -0.287 RESID 35 (R): CA 59.121 59.121 59.668 -0.547 RESID 35 (R): CB 29.849 29.849 30.316 -0.467 RESID 36 (E): N 120.533 120.533 118.938 1.595 RESID 36 (E): HA 4.110 4.110 4.138 -0.028 RESID 36 (E): CA 58.210 58.210 58.752 -0.542 RESID 36 (E): CB 29.729 29.729 29.349 0.380 RESID 37 (N): N 115.321 115.321 114.980 0.341 RESID 37 (N): HA 4.838 4.838 4.870 -0.032 RESID 37 (N): CA 53.744 53.744 53.542 0.202 RESID 37 (N): CB 40.546 40.546 39.153 1.393 RESID 38 (D): N 111.921 111.921 118.126 -6.205 RESID 38 (D): HA 4.685 4.685 4.500 0.185 RESID 38 (D): CA 56.511 56.511 55.152 1.359 RESID 38 (D): CB 38.202 38.202 39.591 -1.389 RESID 39 (F): N 114.378 114.378 119.424 -5.046 RESID 39 (F): HA 4.584 4.584 4.552 0.032 RESID 39 (F): CA 59.418 59.418 57.799 1.619 RESID 39 (F): CB 38.965 38.965 39.924 -0.959 RESID 40 (E): N 115.531 115.531 119.095 -3.564 RESID 40 (E): HA 3.908 3.908 4.134 -0.226 RESID 40 (E): CA 56.255 56.255 55.936 0.319 RESID 40 (E): CB 28.726 28.726 28.964 -0.238 RESID 41 (P): HA 5.293 5.293 4.471 0.822 RESID 41 (P): CA 61.899 61.899 62.627 -0.728 RESID 41 (P): CB 33.151 33.151 32.089 1.062 RESID 42 (K): N 118.255 118.255 121.610 -3.355 RESID 42 (K): HA 4.700 4.700 4.539 0.161 RESID 42 (K): CA 55.476 55.476 55.905 -0.429 RESID 42 (K): CB 36.723 36.723 33.921 2.802 RESID 43 (F): N 122.245 122.245 122.118 0.127 RESID 43 (F): HA 5.445 5.445 4.470 0.975 RESID 43 (F): CA 57.496 57.496 58.154 -0.658 RESID 43 (F): CB 41.129 41.129 39.728 1.401 RESID 44 (L): N 124.272 124.272 127.920 -3.648 RESID 44 (L): HA 4.813 4.813 4.617 0.196 RESID 44 (L): CA 53.210 53.210 54.237 -1.027 RESID 44 (L): CB 44.365 44.365 42.921 1.444 RESID 45 (C): N 120.218 120.218 124.253 -4.035 RESID 45 (C): HA 5.190 5.190 4.398 0.792 RESID 45 (C): CA 56.881 56.881 58.862 -1.981 RESID 45 (C): CB 30.509 30.509 28.569 1.940 RESID 46 (E): N 127.444 127.444 128.478 -1.034 RESID 46 (E): HA 4.602 4.602 4.548 0.054 RESID 46 (E): CA 55.198 55.198 55.129 0.069 RESID 46 (E): CB 32.378 32.378 29.859 2.519 RESID 47 (V): N 126.664 126.664 118.056 8.608 RESID 47 (V): HA 4.732 4.732 4.094 0.638 RESID 47 (V): CA 61.110 61.110 62.886 -1.776 RESID 47 (V): CB 33.464 33.464 32.246 1.218 RESID 48 (K): N 124.434 124.434 119.980 4.454 RESID 48 (K): HA 4.867 4.867 4.754 0.113 RESID 48 (K): CA 54.152 54.152 54.516 -0.364 RESID 48 (K): CB 36.771 36.771 34.135 2.636 RESID 49 (L): N 124.048 124.048 123.699 0.349 RESID 49 (L): HA 4.911 4.911 4.415 0.496 RESID 49 (L): CA 53.967 53.967 54.771 -0.804 RESID 49 (L): CB 45.981 45.981 40.823 5.158 RESID 50 (A): N 130.149 130.149 127.899 2.250 RESID 50 (A): HA 5.840 5.840 4.295 1.545 RESID 50 (A): CA 49.275 49.275 51.019 -1.744 RESID 50 (A): CB 23.034 23.034 17.634 5.400 RESID 51 (F): N 115.001 115.001 120.182 -5.181 RESID 51 (F): HA 4.811 4.811 4.947 -0.136 RESID 51 (F): CA 56.735 56.735 55.186 1.549 RESID 51 (F): CB 39.262 39.262 40.533 -1.271 RESID 52 (K): N 122.139 122.139 122.409 -0.270 RESID 52 (K): HA 4.904 4.904 4.663 0.241 RESID 52 (K): CA 55.370 55.370 56.178 -0.808 RESID 52 (K): CB 34.075 34.075 32.432 1.643 RESID 53 (C): N 125.893 125.893 127.511 -1.618 RESID 53 (C): HA 4.801 4.801 4.864 -0.063 RESID 53 (C): CA 58.656 58.656 58.703 -0.047 RESID 53 (C): CB 28.954 28.954 30.007 -1.053 RESID 54 (D): N 131.027 131.027 127.046 3.981 RESID 54 (D): HA 4.356 4.356 4.407 -0.051 RESID 54 (D): CA 55.789 55.789 55.593 0.196 RESID 54 (D): CB 39.842 39.842 40.319 -0.477 RESID 55 (G): N 104.172 104.172 104.615 -0.443 RESID 55 (G): CA 45.685 45.685 45.133 0.552 RESID 56 (E): N 120.557 120.557 120.056 0.501 RESID 56 (E): HA 4.639 4.639 4.801 -0.162 RESID 56 (E): CA 54.069 54.069 54.044 0.025 RESID 56 (E): CB 33.498 33.498 31.941 1.557 RESID 57 (I): N 123.029 123.029 122.517 0.512 RESID 57 (I): HA 4.356 4.356 4.380 -0.024 RESID 57 (I): CA 59.809 59.809 59.907 -0.098 RESID 57 (I): CB 36.876 36.876 36.675 0.201 RESID 58 (K): N 130.275 130.275 129.701 0.574 RESID 58 (K): HA 4.190 4.190 4.290 -0.100 RESID 58 (K): CA 52.259 52.259 53.468 -1.209 RESID 58 (K): CB 33.114 33.114 31.576 1.538 RESID 59 (T): N 112.811 112.811 116.013 -3.202 RESID 59 (T): HA 5.100 5.100 4.374 0.726 RESID 59 (T): CA 60.409 60.409 61.458 -1.049 RESID 59 (T): CB 70.886 70.886 68.981 1.905 RESID 60 (F): N 121.789 121.789 126.996 -5.207 RESID 60 (F): HA 4.768 4.768 4.769 -0.001 RESID 60 (F): CA 57.623 57.623 57.107 0.516 RESID 60 (F): CB 44.138 44.138 41.168 2.970 RESID 61 (S): N 116.498 116.498 118.137 -1.639 RESID 61 (S): HA 4.876 4.876 4.538 0.338 RESID 61 (S): CA 58.232 58.232 58.755 -0.523 RESID 61 (S): CB 64.611 64.611 63.976 0.635 RESID 62 (D): N 117.813 117.813 120.789 -2.976 RESID 62 (D): HA 5.076 5.076 4.823 0.253 RESID 62 (D): CA 53.246 53.246 53.310 -0.064 RESID 62 (D): CB 44.175 44.175 42.807 1.368 RESID 63 (L): N 122.385 122.385 125.839 -3.454 RESID 63 (L): HA 3.823 3.823 4.460 -0.637 RESID 63 (L): CA 56.818 56.818 57.024 -0.206 RESID 63 (L): CB 41.975 41.975 42.472 -0.497 RESID 64 (Q): N 121.981 121.981 119.495 2.486 RESID 64 (Q): HA 4.010 4.010 4.151 -0.141 RESID 64 (Q): CA 59.379 59.379 58.886 0.492 RESID 64 (Q): CB 27.595 27.595 28.207 -0.612 RESID 65 (S): N 118.758 118.758 116.556 2.202 RESID 65 (S): HA 4.220 4.220 4.333 -0.113 RESID 65 (S): CA 62.205 62.205 62.174 0.031 RESID 65 (S): CB 62.355 62.355 63.057 -0.702 RESID 66 (L): N 125.879 125.879 123.992 1.887 RESID 66 (L): HA 3.181 3.181 3.627 -0.446 RESID 66 (L): CA 58.139 58.139 57.825 0.313 RESID 66 (L): CB 41.269 41.269 41.425 -0.156 RESID 67 (R): N 121.270 121.270 119.126 2.144 RESID 67 (R): HA 3.611 3.611 3.842 -0.231 RESID 67 (R): CA 59.995 59.995 60.136 -0.141 RESID 67 (R): CB 29.825 29.825 30.203 -0.378 RESID 68 (K): N 120.624 120.624 118.274 2.350 RESID 68 (K): HA 3.951 3.951 4.089 -0.138 RESID 68 (K): CA 59.482 59.482 59.269 0.213 RESID 68 (K): CB 32.293 32.293 32.407 -0.114 RESID 69 (F): N 122.104 122.104 121.106 0.998 RESID 69 (F): HA 4.256 4.256 4.242 0.014 RESID 69 (F): CA 61.215 61.215 61.045 0.170 RESID 69 (F): CB 40.171 40.171 39.429 0.742 RESID 70 (A): N 121.297 121.297 120.910 0.387 RESID 70 (A): HA 3.732 3.732 3.861 -0.129 RESID 70 (A): CA 54.455 54.455 54.849 -0.394 RESID 70 (A): CB 18.697 18.697 18.120 0.577 RESID 71 (S): N 109.734 109.734 111.800 -2.066 RESID 71 (S): HA 3.948 3.948 4.198 -0.250 RESID 71 (S): CA 60.995 60.995 60.437 0.558 RESID 71 (S): CB 63.451 63.451 63.054 0.397 RESID 72 (Q): N 118.485 118.485 117.748 0.737 RESID 72 (Q): HA 4.307 4.307 4.254 0.053 RESID 72 (Q): CA 55.144 55.144 56.610 -1.466 RESID 72 (Q): CB 29.619 29.619 29.009 0.609 RESID 73 (K): N 121.680 121.680 119.316 2.364 RESID 73 (K): HA 4.597 4.597 4.239 0.358 RESID 73 (K): CA 53.219 53.219 55.665 -2.446 RESID 73 (K): CB 33.143 33.143 33.110 0.033 RESID 74 (S): CA 62.000 62.000 60.550 1.450 RESID 74 (S): CB 62.392 62.392 63.568 -1.176 RESID 75 (S): N 115.269 115.269 118.925 -3.656 RESID 75 (S): HA 4.299 4.299 4.250 0.049 RESID 75 (S): CA 59.939 59.939 60.323 -0.384 RESID 75 (S): CB 62.592 62.592 62.800 -0.208 RESID 76 (M): N 119.989 119.989 120.886 -0.897 RESID 76 (M): HA 4.338 4.338 4.219 0.119 RESID 76 (M): CA 57.159 57.159 58.300 -1.141 RESID 76 (M): CB 34.819 34.819 31.988 2.830 RESID 77 (K): N 121.432 121.432 119.882 1.550 RESID 77 (K): HA 3.613 3.613 4.138 -0.525 RESID 77 (K): CA 60.133 60.133 58.641 1.492 RESID 77 (K): CB 32.259 32.259 32.051 0.208 RESID 78 (E): N 117.200 117.200 115.633 1.567 RESID 78 (E): HA 4.129 4.129 4.369 -0.240 RESID 78 (E): CA 57.530 57.530 56.759 0.771 RESID 78 (E): CB 29.525 29.525 30.271 -0.746 RESID 79 (L): N 119.315 119.315 120.311 -0.996 RESID 79 (L): HA 4.024 4.024 4.160 -0.136 RESID 79 (L): CA 57.082 57.082 57.486 -0.404 RESID 79 (L): CB 42.871 42.871 42.424 0.447 RESID 80 (L): N 114.760 114.760 118.387 -3.627 RESID 80 (L): HA 4.296 4.296 4.129 0.167 RESID 80 (L): CA 53.874 53.874 56.099 -2.225 RESID 80 (L): CB 41.708 41.708 40.488 1.220 RESID 81 (K): N 120.468 120.468 117.938 2.530 RESID 81 (K): HA 3.912 3.912 4.312 -0.400 RESID 81 (K): CA 59.201 59.201 58.312 0.889 RESID 81 (K): CB 32.409 32.409 31.496 0.913 RESID 82 (D): N 118.031 118.031 119.665 -1.634 RESID 82 (D): HA 4.693 4.693 4.411 0.282 RESID 82 (D): CA 55.118 55.118 56.755 -1.637 RESID 82 (D): CB 41.445 41.445 41.217 0.229 RESID 83 (V): N 115.842 115.842 117.692 -1.850 RESID 83 (V): HA 4.192 4.192 4.196 -0.004 RESID 83 (V): CA 61.812 61.812 62.515 -0.703 RESID 83 (V): CB 32.753 32.753 33.971 -1.218 RESID 84 (L): N 123.084 123.084 124.458 -1.374 RESID 84 (L): HA 4.542 4.542 4.940 -0.398 RESID 84 (L): CA 52.038 52.038 51.386 0.652 RESID 84 (L): CB 42.140 42.140 43.118 -0.978 RESID 85 (P): HA 4.336 4.336 4.579 -0.243 RESID 85 (P): CA 62.853 62.853 63.003 -0.150 RESID 85 (P): CB 32.178 32.178 31.244 0.934 RESID 86 (Q): N 121.533 121.533 125.217 -3.684 RESID 86 (Q): HA 4.144 4.144 4.392 -0.248 RESID 86 (Q): CA 55.689 55.689 55.463 0.226 RESID 86 (Q): CB 29.618 29.618 28.941 0.677 RESID 87 (K): N 123.688 123.688 122.371 1.317 RESID 87 (K): HA 4.246 4.246 4.074 0.172 RESID 87 (K): CA 56.241 56.241 56.944 -0.703 RESID 87 (K): CB 33.528 33.528 30.080 3.448 N HA C CA CB H RESID 4 (M): -3.027 -0.127 ----- 0.535 0.428 ----- RESID 5 (D): -1.930 -0.213 ----- 0.451 -1.272 ----- RESID 6 (E): -3.441 -0.362 ----- 0.969 -0.199 ----- RESID 7 (G): -2.140 ----- ----- 0.770 ----- ----- RESID 8 (A): 0.682 0.102 ----- 0.030 0.220 ----- RESID 9 (V): -4.150 0.218 ----- -0.574 1.609 ----- RESID 10 (L): -0.774 0.443 ----- -0.431 1.873 ----- RESID 11 (T): ----- 1.076 ----- -2.182 3.496 ----- RESID 12 (L): ----- 0.025 ----- 0.192 0.172 ----- RESID 13 (A): 1.133 0.043 ----- -0.540 0.650 ----- RESID 14 (A): 4.177 0.057 ----- 0.593 -0.457 ----- RESID 15 (D): -0.841 -0.154 ----- -1.659 -1.961 ----- RESID 16 (L): -5.104 -0.914 ----- 1.454 -3.583 ----- RESID 17 (S): -3.202 -0.026 ----- 0.703 -0.057 ----- RESID 18 (S): -4.697 0.489 ----- -1.112 2.926 ----- RESID 19 (A): -7.326 0.406 ----- -0.799 4.287 ----- RESID 20 (T): -1.014 0.917 ----- -3.212 2.462 ----- RESID 21 (L): -3.030 0.194 ----- -0.597 0.557 ----- RESID 22 (D): 0.248 -0.126 ----- 0.476 -0.184 ----- RESID 23 (I): 2.662 -0.482 ----- -1.258 -1.605 ----- RESID 24 (S): 1.534 -0.250 ----- 0.510 -0.324 ----- RESID 25 (K): 6.256 0.274 ----- 1.455 -0.740 ----- RESID 26 (Q): -2.473 -0.041 ----- 4.027 2.153 ----- RESID 27 (W): -1.843 -0.304 ----- 4.388 2.203 ----- RESID 28 (S): 1.200 -0.641 ----- 3.826 -1.466 ----- RESID 29 (N): -1.301 -0.111 ----- 3.453 0.169 ----- RESID 30 (V): ----- ----- ----- -6.271 -1.512 ----- RESID 31 (F): 1.204 -0.445 ----- 4.892 4.221 ----- RESID 32 (N): -2.138 0.080 ----- 1.242 0.131 ----- RESID 33 (I): 1.250 0.003 ----- 0.470 1.561 ----- RESID 34 (L): 1.352 -0.015 ----- -0.307 -0.539 ----- RESID 35 (R): 2.598 -0.287 ----- -0.547 -0.467 ----- RESID 36 (E): 1.595 -0.028 ----- -0.542 0.380 ----- RESID 37 (N): 0.341 -0.032 ----- 0.202 1.393 ----- RESID 38 (D): -6.205 0.185 ----- 1.359 -1.389 ----- RESID 39 (F): -5.046 0.032 ----- 1.619 -0.959 ----- RESID 40 (E): -3.564 -0.226 ----- 0.319 -0.238 ----- RESID 41 (P): ----- 0.822 ----- -0.728 1.062 ----- RESID 42 (K): -3.355 0.161 ----- -0.429 2.802 ----- RESID 43 (F): 0.127 0.975 ----- -0.658 1.401 ----- RESID 44 (L): -3.648 0.196 ----- -1.027 1.444 ----- RESID 45 (C): -4.035 0.792 ----- -1.981 1.940 ----- RESID 46 (E): -1.034 0.054 ----- 0.069 2.519 ----- RESID 47 (V): 8.608 0.638 ----- -1.776 1.218 ----- RESID 48 (K): 4.454 0.113 ----- -0.364 2.636 ----- RESID 49 (L): 0.349 0.496 ----- -0.804 5.158 ----- RESID 50 (A): 2.250 1.545 ----- -1.744 5.400 ----- RESID 51 (F): -5.181 -0.136 ----- 1.549 -1.271 ----- RESID 52 (K): -0.270 0.241 ----- -0.808 1.643 ----- RESID 53 (C): -1.618 -0.063 ----- -0.047 -1.053 ----- RESID 54 (D): 3.981 -0.051 ----- 0.196 -0.477 ----- RESID 55 (G): -0.443 ----- ----- 0.552 ----- ----- RESID 56 (E): 0.501 -0.162 ----- 0.025 1.557 ----- RESID 57 (I): 0.512 -0.024 ----- -0.098 0.201 ----- RESID 58 (K): 0.574 -0.100 ----- -1.209 1.538 ----- RESID 59 (T): -3.202 0.726 ----- -1.049 1.905 ----- RESID 60 (F): -5.207 -0.001 ----- 0.516 2.970 ----- RESID 61 (S): -1.639 0.338 ----- -0.523 0.635 ----- RESID 62 (D): -2.976 0.253 ----- -0.064 1.368 ----- RESID 63 (L): -3.454 -0.637 ----- -0.206 -0.497 ----- RESID 64 (Q): 2.486 -0.141 ----- 0.492 -0.612 ----- RESID 65 (S): 2.202 -0.113 ----- 0.031 -0.702 ----- RESID 66 (L): 1.887 -0.446 ----- 0.313 -0.156 ----- RESID 67 (R): 2.144 -0.231 ----- -0.141 -0.378 ----- RESID 68 (K): 2.350 -0.138 ----- 0.213 -0.114 ----- RESID 69 (F): 0.998 0.014 ----- 0.170 0.742 ----- RESID 70 (A): 0.387 -0.129 ----- -0.394 0.577 ----- RESID 71 (S): -2.066 -0.250 ----- 0.558 0.397 ----- RESID 72 (Q): 0.737 0.053 ----- -1.466 0.609 ----- RESID 73 (K): 2.364 0.358 ----- -2.446 0.033 ----- RESID 74 (S): ----- ----- ----- 1.450 -1.176 ----- RESID 75 (S): -3.656 0.049 ----- -0.384 -0.208 ----- RESID 76 (M): -0.897 0.119 ----- -1.141 2.830 ----- RESID 77 (K): 1.550 -0.525 ----- 1.492 0.208 ----- RESID 78 (E): 1.567 -0.240 ----- 0.771 -0.746 ----- RESID 79 (L): -0.996 -0.136 ----- -0.404 0.447 ----- RESID 80 (L): -3.627 0.167 ----- -2.225 1.220 ----- RESID 81 (K): 2.530 -0.400 ----- 0.889 0.913 ----- RESID 82 (D): -1.634 0.282 ----- -1.637 0.229 ----- RESID 83 (V): -1.850 -0.004 ----- -0.703 -1.218 ----- RESID 84 (L): -1.374 -0.398 ----- 0.652 -0.978 ----- RESID 85 (P): ----- -0.243 ----- -0.150 0.934 ----- RESID 86 (Q): -3.684 -0.248 ----- 0.226 0.677 ----- RESID 87 (K): 1.317 0.172 ----- -0.703 3.448 ----- DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 78 Average Difference: 0.628 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 83 Average Difference: -0.034 +/- 0.401 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: 1.563 ppm Count: 85 Average Difference: 0.012 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 1.780 ppm Count: 83 Average Difference: -0.691 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.483 -0.232 RESID 3 (L): CA 55.335 55.335 54.424 0.911 RESID 3 (L): CB 42.301 42.301 42.111 0.189 RESID 4 (M): N 121.761 121.761 119.933 1.828 RESID 4 (M): HA 4.422 4.422 4.354 0.068 RESID 4 (M): CA 55.404 55.404 55.105 0.299 RESID 4 (M): CB 33.059 33.059 31.694 1.365 RESID 5 (D): N 122.449 122.449 124.972 -2.523 RESID 5 (D): HA 4.579 4.579 4.693 -0.114 RESID 5 (D): CA 54.696 54.696 54.142 0.554 RESID 5 (D): CB 41.307 41.307 42.287 -0.980 RESID 6 (E): N 121.856 121.856 123.692 -1.836 RESID 6 (E): HA 4.274 4.274 4.355 -0.081 RESID 6 (E): CA 56.907 56.907 56.825 0.082 RESID 6 (E): CB 30.047 30.047 29.922 0.125 RESID 7 (G): N 110.268 110.268 108.547 1.721 RESID 7 (G): CA 45.538 45.538 44.937 0.601 RESID 8 (A): N 123.141 123.141 120.723 2.418 RESID 8 (A): HA 4.523 4.523 4.433 0.090 RESID 8 (A): CA 51.850 51.850 51.610 0.240 RESID 8 (A): CB 20.732 20.732 20.228 0.504 RESID 9 (V): N 120.521 120.521 120.066 0.455 RESID 9 (V): HA 4.219 4.219 4.161 0.058 RESID 9 (V): CA 61.901 61.901 63.680 -1.779 RESID 9 (V): CB 33.936 33.936 31.243 2.693 RESID 10 (L): N 128.790 128.790 128.845 -0.055 RESID 10 (L): HA 4.659 4.659 4.962 -0.303 RESID 10 (L): CA 54.202 54.202 54.140 0.062 RESID 10 (L): CB 43.815 43.815 44.869 -1.054 RESID 11 (T): HA 5.349 5.349 4.515 0.834 RESID 11 (T): CA 60.386 60.386 61.528 -1.142 RESID 11 (T): CB 72.001 72.001 70.192 1.809 RESID 12 (L): HA 4.461 4.461 4.660 -0.199 RESID 12 (L): CA 54.421 54.421 54.220 0.201 RESID 12 (L): CB 43.433 43.433 43.184 0.249 RESID 13 (A): N 125.942 125.942 128.780 -2.838 RESID 13 (A): HA 4.311 4.311 4.413 -0.102 RESID 13 (A): CA 51.973 51.973 51.415 0.558 RESID 13 (A): CB 20.258 20.258 19.622 0.636 RESID 14 (A): N 125.619 125.619 127.941 -2.322 RESID 14 (A): HA 4.121 4.121 4.106 0.014 RESID 14 (A): CA 54.677 54.677 52.147 2.530 RESID 14 (A): CB 18.366 18.366 18.186 0.180 RESID 15 (D): N 114.584 114.584 120.250 -5.666 RESID 15 (D): HA 4.482 4.482 4.410 0.072 RESID 15 (D): CA 52.858 52.858 55.877 -3.019 RESID 15 (D): CB 40.064 40.064 39.643 0.421 RESID 16 (L): N 115.700 115.700 118.635 -2.935 RESID 16 (L): HA 3.667 3.667 4.286 -0.619 RESID 16 (L): CA 56.389 56.389 56.586 -0.197 RESID 16 (L): CB 40.261 40.261 42.278 -2.017 RESID 17 (S): N 112.160 112.160 113.066 -0.906 RESID 17 (S): HA 4.389 4.389 4.531 -0.142 RESID 17 (S): CA 59.732 59.732 58.896 0.836 RESID 17 (S): CB 64.092 64.092 65.271 -1.179 RESID 18 (S): N 114.973 114.973 119.645 -4.672 RESID 18 (S): HA 5.024 5.024 4.532 0.492 RESID 18 (S): CA 56.996 56.996 57.922 -0.926 RESID 18 (S): CB 65.549 65.549 63.486 2.063 RESID 19 (A): N 122.800 122.800 128.368 -5.568 RESID 19 (A): HA 4.993 4.993 4.446 0.547 RESID 19 (A): CA 50.637 50.637 51.382 -0.745 RESID 19 (A): CB 23.521 23.521 19.614 3.907 RESID 20 (T): N 115.578 115.578 117.642 -2.064 RESID 20 (T): HA 5.016 5.016 4.221 0.795 RESID 20 (T): CA 61.219 61.219 63.422 -2.203 RESID 20 (T): CB 71.159 71.159 67.474 3.685 RESID 21 (L): N 126.796 126.796 126.978 -0.182 RESID 21 (L): HA 4.721 4.721 4.637 0.084 RESID 21 (L): CA 53.679 53.679 54.186 -0.507 RESID 21 (L): CB 44.900 44.900 40.670 4.230 RESID 22 (D): N 124.700 124.700 124.243 0.457 RESID 22 (D): HA 4.757 4.757 4.840 -0.083 RESID 22 (D): CA 54.017 54.017 53.478 0.539 RESID 22 (D): CB 41.983 41.983 45.008 -3.025 RESID 23 (I): N 124.629 124.629 118.211 6.418 RESID 23 (I): HA 4.031 4.031 4.382 -0.351 RESID 23 (I): CA 59.629 59.629 60.803 -1.174 RESID 23 (I): CB 38.062 38.062 40.460 -2.398 RESID 24 (S): N 125.361 125.361 121.557 3.804 RESID 24 (S): HA 4.398 4.398 4.569 -0.171 RESID 24 (S): CA 58.184 58.184 58.341 -0.157 RESID 24 (S): CB 64.557 64.557 62.531 2.026 RESID 25 (K): N 124.630 124.630 121.133 3.497 RESID 25 (K): HA 4.181 4.181 4.297 -0.116 RESID 25 (K): CA 58.427 58.427 55.738 2.689 RESID 25 (K): CB 32.042 32.042 30.305 1.738 RESID 26 (Q): N 117.379 117.379 118.776 -1.397 RESID 26 (Q): HA 4.066 4.066 4.220 -0.154 RESID 26 (Q): CA 59.321 59.321 53.825 5.496 RESID 26 (Q): CB 28.773 28.773 30.966 -2.193 RESID 27 (W): N 118.412 118.412 122.260 -3.848 RESID 27 (W): HA 4.561 4.561 4.689 -0.128 RESID 27 (W): CA 60.228 60.228 57.131 3.097 RESID 27 (W): CB 30.121 30.121 28.920 1.201 RESID 28 (S): N 117.604 117.604 120.310 -2.706 RESID 28 (S): HA 4.009 4.009 4.565 -0.556 RESID 28 (S): CA 62.130 62.130 59.126 3.004 RESID 28 (S): CB 62.273 62.273 62.945 -0.672 RESID 29 (N): N 121.383 121.383 119.997 1.386 RESID 29 (N): HA 4.595 4.595 4.513 0.082 RESID 29 (N): CA 55.824 55.824 55.691 0.133 RESID 29 (N): CB 38.163 38.163 37.984 0.179 RESID 30 (V): CA 56.222 56.222 65.742 -9.520 RESID 30 (V): CB 29.494 29.494 31.582 -2.088 RESID 31 (F): N 121.135 121.135 115.141 5.994 RESID 31 (F): HA 3.517 3.517 4.645 -1.128 RESID 31 (F): CA 62.835 62.835 56.862 5.973 RESID 31 (F): CB 40.156 40.156 38.595 1.561 RESID 32 (N): N 117.099 117.099 120.691 -3.592 RESID 32 (N): HA 4.368 4.368 3.834 0.534 RESID 32 (N): CA 57.015 57.015 56.737 0.278 RESID 32 (N): CB 38.839 38.839 38.214 0.625 RESID 33 (I): N 120.541 120.541 119.292 1.249 RESID 33 (I): HA 3.789 3.789 3.684 0.105 RESID 33 (I): CA 64.520 64.520 64.758 -0.239 RESID 33 (I): CB 38.339 38.339 37.788 0.551 RESID 34 (L): N 121.099 121.099 119.027 2.072 RESID 34 (L): HA 3.858 3.858 3.749 0.109 RESID 34 (L): CA 57.819 57.819 57.877 -0.058 RESID 34 (L): CB 40.665 40.665 41.046 -0.381 RESID 35 (R): N 122.638 122.638 119.561 3.077 RESID 35 (R): HA 3.856 3.856 4.037 -0.181 RESID 35 (R): CA 59.121 59.121 59.447 -0.326 RESID 35 (R): CB 29.849 29.849 30.229 -0.379 RESID 36 (E): N 120.533 120.533 118.367 2.166 RESID 36 (E): HA 4.110 4.110 4.145 -0.035 RESID 36 (E): CA 58.210 58.210 58.519 -0.309 RESID 36 (E): CB 29.729 29.729 29.285 0.444 RESID 37 (N): N 115.321 115.321 115.166 0.155 RESID 37 (N): HA 4.838 4.838 4.899 -0.061 RESID 37 (N): CA 53.744 53.744 53.402 0.342 RESID 37 (N): CB 40.546 40.546 39.456 1.090 RESID 38 (D): N 111.921 111.921 117.552 -5.631 RESID 38 (D): HA 4.685 4.685 4.426 0.259 RESID 38 (D): CA 56.511 56.511 55.214 1.298 RESID 38 (D): CB 38.202 38.202 39.000 -0.798 RESID 39 (F): N 114.378 114.378 117.973 -3.595 RESID 39 (F): HA 4.584 4.584 4.429 0.155 RESID 39 (F): CA 59.418 59.418 58.968 0.451 RESID 39 (F): CB 38.965 38.965 39.531 -0.566 RESID 40 (E): N 115.531 115.531 118.857 -3.326 RESID 40 (E): HA 3.908 3.908 4.181 -0.273 RESID 40 (E): CA 56.255 56.255 56.204 0.051 RESID 40 (E): CB 28.726 28.726 28.893 -0.167 RESID 41 (P): HA 5.293 5.293 4.710 0.583 RESID 41 (P): CA 61.899 61.899 62.397 -0.498 RESID 41 (P): CB 33.151 33.151 32.900 0.251 RESID 42 (K): N 118.255 118.255 118.407 -0.152 RESID 42 (K): HA 4.700 4.700 3.933 0.767 RESID 42 (K): CA 55.476 55.476 54.803 0.673 RESID 42 (K): CB 36.723 36.723 33.825 2.898 RESID 43 (F): N 122.245 122.245 118.325 3.920 RESID 43 (F): HA 5.445 5.445 4.181 1.264 RESID 43 (F): CA 57.496 57.496 56.868 0.628 RESID 43 (F): CB 41.129 41.129 39.246 1.883 RESID 44 (L): N 124.272 124.272 120.764 3.508 RESID 44 (L): HA 4.813 4.813 4.432 0.381 RESID 44 (L): CA 53.210 53.210 54.678 -1.468 RESID 44 (L): CB 44.365 44.365 41.818 2.547 RESID 45 (C): N 120.218 120.218 122.937 -2.719 RESID 45 (C): HA 5.190 5.190 4.482 0.708 RESID 45 (C): CA 56.881 56.881 57.172 -0.291 RESID 45 (C): CB 30.509 30.509 25.247 5.262 RESID 46 (E): N 127.444 127.444 123.980 3.464 RESID 46 (E): HA 4.602 4.602 4.285 0.317 RESID 46 (E): CA 55.198 55.198 55.883 -0.684 RESID 46 (E): CB 32.378 32.378 27.891 4.487 RESID 47 (V): N 126.664 126.664 116.736 9.928 RESID 47 (V): HA 4.732 4.732 4.612 0.120 RESID 47 (V): CA 61.110 61.110 60.888 0.222 RESID 47 (V): CB 33.464 33.464 32.839 0.625 RESID 48 (K): N 124.434 124.434 122.759 1.675 RESID 48 (K): HA 4.867 4.867 4.723 0.144 RESID 48 (K): CA 54.152 54.152 53.390 0.762 RESID 48 (K): CB 36.771 36.771 33.812 2.959 RESID 49 (L): N 124.048 124.048 123.000 1.048 RESID 49 (L): HA 4.911 4.911 4.457 0.454 RESID 49 (L): CA 53.967 53.967 54.971 -1.004 RESID 49 (L): CB 45.981 45.981 41.023 4.958 RESID 50 (A): N 130.149 130.149 128.412 1.737 RESID 50 (A): HA 5.840 5.840 4.443 1.397 RESID 50 (A): CA 49.275 49.275 51.008 -1.732 RESID 50 (A): CB 23.034 23.034 17.997 5.037 RESID 51 (F): N 115.001 115.001 120.167 -5.166 RESID 51 (F): HA 4.811 4.811 4.852 -0.041 RESID 51 (F): CA 56.735 56.735 54.752 1.983 RESID 51 (F): CB 39.262 39.262 40.098 -0.836 RESID 52 (K): N 122.139 122.139 122.233 -0.094 RESID 52 (K): HA 4.904 4.904 4.668 0.236 RESID 52 (K): CA 55.370 55.370 56.041 -0.671 RESID 52 (K): CB 34.075 34.075 32.367 1.708 RESID 53 (C): N 125.893 125.893 128.563 -2.670 RESID 53 (C): HA 4.801 4.801 4.808 -0.007 RESID 53 (C): CA 58.656 58.656 57.966 0.690 RESID 53 (C): CB 28.954 28.954 28.940 0.014 RESID 54 (D): N 131.027 131.027 127.727 3.300 RESID 54 (D): HA 4.356 4.356 4.362 -0.006 RESID 54 (D): CA 55.789 55.789 55.619 0.170 RESID 54 (D): CB 39.842 39.842 40.071 -0.229 RESID 55 (G): N 104.172 104.172 104.730 -0.558 RESID 55 (G): CA 45.685 45.685 44.950 0.735 RESID 56 (E): N 120.557 120.557 120.965 -0.408 RESID 56 (E): HA 4.639 4.639 4.648 -0.009 RESID 56 (E): CA 54.069 54.069 54.626 -0.557 RESID 56 (E): CB 33.498 33.498 31.469 2.029 RESID 57 (I): N 123.029 123.029 122.268 0.761 RESID 57 (I): HA 4.356 4.356 4.533 -0.177 RESID 57 (I): CA 59.809 59.809 59.525 0.284 RESID 57 (I): CB 36.876 36.876 36.778 0.098 RESID 58 (K): N 130.275 130.275 129.457 0.818 RESID 58 (K): HA 4.190 4.190 4.444 -0.254 RESID 58 (K): CA 52.259 52.259 53.636 -1.377 RESID 58 (K): CB 33.114 33.114 32.492 0.622 RESID 59 (T): N 112.811 112.811 119.523 -6.712 RESID 59 (T): HA 5.100 5.100 4.958 0.142 RESID 59 (T): CA 60.409 60.409 61.331 -0.923 RESID 59 (T): CB 70.886 70.886 69.108 1.778 RESID 60 (F): N 121.789 121.789 127.273 -5.484 RESID 60 (F): HA 4.768 4.768 4.817 -0.049 RESID 60 (F): CA 57.623 57.623 56.948 0.675 RESID 60 (F): CB 44.138 44.138 42.828 1.310 RESID 61 (S): N 116.498 116.498 115.070 1.428 RESID 61 (S): HA 4.876 4.876 4.647 0.229 RESID 61 (S): CA 58.232 58.232 57.994 0.238 RESID 61 (S): CB 64.611 64.611 64.311 0.300 RESID 62 (D): N 117.813 117.813 121.541 -3.728 RESID 62 (D): HA 5.076 5.076 4.818 0.258 RESID 62 (D): CA 53.246 53.246 53.949 -0.703 RESID 62 (D): CB 44.175 44.175 42.901 1.274 RESID 63 (L): N 122.385 122.385 126.777 -4.392 RESID 63 (L): HA 3.823 3.823 4.269 -0.446 RESID 63 (L): CA 56.818 56.818 57.239 -0.421 RESID 63 (L): CB 41.975 41.975 42.492 -0.517 RESID 64 (Q): N 121.981 121.981 118.678 3.303 RESID 64 (Q): HA 4.010 4.010 3.998 0.012 RESID 64 (Q): CA 59.379 59.379 59.400 -0.021 RESID 64 (Q): CB 27.595 27.595 28.483 -0.888 RESID 65 (S): N 118.758 118.758 116.463 2.295 RESID 65 (S): HA 4.220 4.220 4.256 -0.036 RESID 65 (S): CA 62.205 62.205 62.253 -0.048 RESID 65 (S): CB 62.355 62.355 62.918 -0.563 RESID 66 (L): N 125.879 125.879 123.529 2.350 RESID 66 (L): HA 3.181 3.181 4.244 -1.063 RESID 66 (L): CA 58.139 58.139 57.516 0.623 RESID 66 (L): CB 41.269 41.269 41.635 -0.366 RESID 67 (R): N 121.270 121.270 119.453 1.817 RESID 67 (R): HA 3.611 3.611 3.989 -0.378 RESID 67 (R): CA 59.995 59.995 59.754 0.241 RESID 67 (R): CB 29.825 29.825 30.084 -0.259 RESID 68 (K): N 120.624 120.624 119.115 1.509 RESID 68 (K): HA 3.951 3.951 4.116 -0.165 RESID 68 (K): CA 59.482 59.482 59.400 0.082 RESID 68 (K): CB 32.293 32.293 32.476 -0.183 RESID 69 (F): N 122.104 122.104 121.187 0.917 RESID 69 (F): HA 4.256 4.256 4.619 -0.363 RESID 69 (F): CA 61.215 61.215 60.824 0.391 RESID 69 (F): CB 40.171 40.171 39.559 0.612 RESID 70 (A): N 121.297 121.297 119.915 1.382 RESID 70 (A): HA 3.732 3.732 3.912 -0.180 RESID 70 (A): CA 54.455 54.455 54.570 -0.115 RESID 70 (A): CB 18.697 18.697 18.288 0.409 RESID 71 (S): N 109.734 109.734 112.238 -2.504 RESID 71 (S): HA 3.948 3.948 4.197 -0.249 RESID 71 (S): CA 60.995 60.995 60.607 0.388 RESID 71 (S): CB 63.451 63.451 63.407 0.044 RESID 72 (Q): N 118.485 118.485 117.332 1.153 RESID 72 (Q): HA 4.307 4.307 4.280 0.027 RESID 72 (Q): CA 55.144 55.144 56.333 -1.188 RESID 72 (Q): CB 29.619 29.619 29.161 0.458 RESID 73 (K): N 121.680 121.680 120.458 1.222 RESID 73 (K): HA 4.597 4.597 4.296 0.301 RESID 73 (K): CA 53.219 53.219 54.826 -1.607 RESID 73 (K): CB 33.143 33.143 33.458 -0.315 RESID 74 (S): CA 62.000 62.000 60.966 1.034 RESID 74 (S): CB 62.392 62.392 63.641 -1.248 RESID 75 (S): N 115.269 115.269 116.900 -1.631 RESID 75 (S): HA 4.299 4.299 4.192 0.107 RESID 75 (S): CA 59.939 59.939 60.995 -1.056 RESID 75 (S): CB 62.592 62.592 62.936 -0.344 RESID 76 (M): N 119.989 119.989 121.999 -2.010 RESID 76 (M): HA 4.338 4.338 4.238 0.100 RESID 76 (M): CA 57.159 57.159 58.551 -1.392 RESID 76 (M): CB 34.819 34.819 31.984 2.835 RESID 77 (K): N 121.432 121.432 118.860 2.572 RESID 77 (K): HA 3.613 3.613 3.984 -0.371 RESID 77 (K): CA 60.133 60.133 59.251 0.882 RESID 77 (K): CB 32.259 32.259 32.179 0.080 RESID 78 (E): N 117.200 117.200 115.583 1.617 RESID 78 (E): HA 4.129 4.129 4.323 -0.194 RESID 78 (E): CA 57.530 57.530 56.336 1.194 RESID 78 (E): CB 29.525 29.525 29.866 -0.341 RESID 79 (L): N 119.315 119.315 119.340 -0.025 RESID 79 (L): HA 4.024 4.024 4.254 -0.230 RESID 79 (L): CA 57.082 57.082 56.990 0.092 RESID 79 (L): CB 42.871 42.871 43.020 -0.149 RESID 80 (L): N 114.760 114.760 117.842 -3.082 RESID 80 (L): HA 4.296 4.296 4.135 0.161 RESID 80 (L): CA 53.874 53.874 55.988 -2.114 RESID 80 (L): CB 41.708 41.708 40.760 0.949 RESID 81 (K): N 120.468 120.468 118.301 2.167 RESID 81 (K): HA 3.912 3.912 4.019 -0.107 RESID 81 (K): CA 59.201 59.201 58.688 0.513 RESID 81 (K): CB 32.409 32.409 31.446 0.963 RESID 82 (D): N 118.031 118.031 118.476 -0.445 RESID 82 (D): HA 4.693 4.693 4.465 0.228 RESID 82 (D): CA 55.118 55.118 56.688 -1.570 RESID 82 (D): CB 41.445 41.445 41.214 0.231 RESID 83 (V): N 115.842 115.842 118.381 -2.539 RESID 83 (V): HA 4.192 4.192 3.990 0.202 RESID 83 (V): CA 61.812 61.812 63.602 -1.790 RESID 83 (V): CB 32.753 32.753 32.427 0.326 RESID 84 (L): N 123.084 123.084 122.614 0.470 RESID 84 (L): HA 4.542 4.542 4.593 -0.051 RESID 84 (L): CA 52.038 52.038 52.852 -0.814 RESID 84 (L): CB 42.140 42.140 41.364 0.776 RESID 85 (P): HA 4.336 4.336 4.380 -0.044 RESID 85 (P): CA 62.853 62.853 63.019 -0.166 RESID 85 (P): CB 32.178 32.178 31.845 0.333 RESID 86 (Q): N 121.533 121.533 122.649 -1.116 RESID 86 (Q): HA 4.144 4.144 4.481 -0.337 RESID 86 (Q): CA 55.689 55.689 54.974 0.715 RESID 86 (Q): CB 29.618 29.618 30.671 -1.053 RESID 87 (K): N 123.688 123.688 122.270 1.418 RESID 87 (K): HA 4.246 4.246 4.385 -0.139 RESID 87 (K): CA 56.241 56.241 56.938 -0.697 RESID 87 (K): CB 33.528 33.528 33.240 0.288 N HA C CA CB H RESID 4 (M): 1.828 0.068 ----- 0.299 1.365 ----- RESID 5 (D): -2.523 -0.114 ----- 0.554 -0.980 ----- RESID 6 (E): -1.836 -0.081 ----- 0.082 0.125 ----- RESID 7 (G): 1.721 ----- ----- 0.601 ----- ----- RESID 8 (A): 2.418 0.090 ----- 0.240 0.504 ----- RESID 9 (V): 0.455 0.058 ----- -1.779 2.693 ----- RESID 10 (L): -0.055 -0.303 ----- 0.062 -1.054 ----- RESID 11 (T): ----- 0.834 ----- -1.142 1.809 ----- RESID 12 (L): ----- -0.199 ----- 0.201 0.249 ----- RESID 13 (A): -2.838 -0.102 ----- 0.558 0.636 ----- RESID 14 (A): -2.322 0.014 ----- 2.530 0.180 ----- RESID 15 (D): -5.666 0.072 ----- -3.019 0.421 ----- RESID 16 (L): -2.935 -0.619 ----- -0.197 -2.017 ----- RESID 17 (S): -0.906 -0.142 ----- 0.836 -1.179 ----- RESID 18 (S): -4.672 0.492 ----- -0.926 2.063 ----- RESID 19 (A): -5.568 0.547 ----- -0.745 3.907 ----- RESID 20 (T): -2.064 0.795 ----- -2.203 3.685 ----- RESID 21 (L): -0.182 0.084 ----- -0.507 4.230 ----- RESID 22 (D): 0.457 -0.083 ----- 0.539 -3.025 ----- RESID 23 (I): 6.418 -0.351 ----- -1.174 -2.398 ----- RESID 24 (S): 3.804 -0.171 ----- -0.157 2.026 ----- RESID 25 (K): 3.497 -0.116 ----- 2.689 1.738 ----- RESID 26 (Q): -1.397 -0.154 ----- 5.496 -2.193 ----- RESID 27 (W): -3.848 -0.128 ----- 3.097 1.201 ----- RESID 28 (S): -2.706 -0.556 ----- 3.004 -0.672 ----- RESID 29 (N): 1.386 0.082 ----- 0.133 0.179 ----- RESID 30 (V): ----- ----- ----- -9.520 -2.088 ----- RESID 31 (F): 5.994 -1.128 ----- 5.973 1.561 ----- RESID 32 (N): -3.592 0.534 ----- 0.278 0.625 ----- RESID 33 (I): 1.249 0.105 ----- -0.239 0.551 ----- RESID 34 (L): 2.072 0.109 ----- -0.058 -0.381 ----- RESID 35 (R): 3.077 -0.181 ----- -0.326 -0.379 ----- RESID 36 (E): 2.166 -0.035 ----- -0.309 0.444 ----- RESID 37 (N): 0.155 -0.061 ----- 0.342 1.090 ----- RESID 38 (D): -5.631 0.259 ----- 1.298 -0.798 ----- RESID 39 (F): -3.595 0.155 ----- 0.451 -0.566 ----- RESID 40 (E): -3.326 -0.273 ----- 0.051 -0.167 ----- RESID 41 (P): ----- 0.583 ----- -0.498 0.251 ----- RESID 42 (K): -0.152 0.767 ----- 0.673 2.898 ----- RESID 43 (F): 3.920 1.264 ----- 0.628 1.883 ----- RESID 44 (L): 3.508 0.381 ----- -1.468 2.547 ----- RESID 45 (C): -2.719 0.708 ----- -0.291 5.262 ----- RESID 46 (E): 3.464 0.317 ----- -0.684 4.487 ----- RESID 47 (V): 9.928 0.120 ----- 0.222 0.625 ----- RESID 48 (K): 1.675 0.144 ----- 0.762 2.959 ----- RESID 49 (L): 1.048 0.454 ----- -1.004 4.958 ----- RESID 50 (A): 1.737 1.397 ----- -1.732 5.037 ----- RESID 51 (F): -5.166 -0.041 ----- 1.983 -0.836 ----- RESID 52 (K): -0.094 0.236 ----- -0.671 1.708 ----- RESID 53 (C): -2.670 -0.007 ----- 0.690 0.014 ----- RESID 54 (D): 3.300 -0.006 ----- 0.170 -0.229 ----- RESID 55 (G): -0.558 ----- ----- 0.735 ----- ----- RESID 56 (E): -0.408 -0.009 ----- -0.557 2.029 ----- RESID 57 (I): 0.761 -0.177 ----- 0.284 0.098 ----- RESID 58 (K): 0.818 -0.254 ----- -1.377 0.622 ----- RESID 59 (T): -6.712 0.142 ----- -0.923 1.778 ----- RESID 60 (F): -5.484 -0.049 ----- 0.675 1.310 ----- RESID 61 (S): 1.428 0.229 ----- 0.238 0.300 ----- RESID 62 (D): -3.728 0.258 ----- -0.703 1.274 ----- RESID 63 (L): -4.392 -0.446 ----- -0.421 -0.517 ----- RESID 64 (Q): 3.303 0.012 ----- -0.021 -0.888 ----- RESID 65 (S): 2.295 -0.036 ----- -0.048 -0.563 ----- RESID 66 (L): 2.350 -1.063 ----- 0.623 -0.366 ----- RESID 67 (R): 1.817 -0.378 ----- 0.241 -0.259 ----- RESID 68 (K): 1.509 -0.165 ----- 0.082 -0.183 ----- RESID 69 (F): 0.917 -0.363 ----- 0.391 0.612 ----- RESID 70 (A): 1.382 -0.180 ----- -0.115 0.409 ----- RESID 71 (S): -2.504 -0.249 ----- 0.388 0.044 ----- RESID 72 (Q): 1.153 0.027 ----- -1.188 0.458 ----- RESID 73 (K): 1.222 0.301 ----- -1.607 -0.315 ----- RESID 74 (S): ----- ----- ----- 1.034 -1.248 ----- RESID 75 (S): -1.631 0.107 ----- -1.056 -0.344 ----- RESID 76 (M): -2.010 0.100 ----- -1.392 2.835 ----- RESID 77 (K): 2.572 -0.371 ----- 0.882 0.080 ----- RESID 78 (E): 1.617 -0.194 ----- 1.194 -0.341 ----- RESID 79 (L): -0.025 -0.230 ----- 0.092 -0.149 ----- RESID 80 (L): -3.082 0.161 ----- -2.114 0.949 ----- RESID 81 (K): 2.167 -0.107 ----- 0.513 0.963 ----- RESID 82 (D): -0.445 0.228 ----- -1.570 0.231 ----- RESID 83 (V): -2.539 0.202 ----- -1.790 0.326 ----- RESID 84 (L): 0.470 -0.051 ----- -0.814 0.776 ----- RESID 85 (P): ----- -0.044 ----- -0.166 0.333 ----- RESID 86 (Q): -1.116 -0.337 ----- 0.715 -1.053 ----- RESID 87 (K): 1.418 -0.139 ----- -0.697 0.288 ----- DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 78 Average Difference: 0.111 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 83 Average Difference: -0.029 +/- 0.396 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: 1.739 ppm Count: 85 Average Difference: 0.021 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 1.794 ppm Count: 83 Average Difference: -0.658 +/- 1.679 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.628 -0.377 RESID 3 (L): CA 55.335 55.335 55.323 0.012 RESID 3 (L): CB 42.301 42.301 42.298 0.003 RESID 4 (M): N 121.761 121.761 118.949 2.812 RESID 4 (M): HA 4.422 4.422 4.160 0.262 RESID 4 (M): CA 55.404 55.404 55.645 -0.241 RESID 4 (M): CB 33.059 33.059 31.396 1.663 RESID 5 (D): N 122.449 122.449 123.227 -0.778 RESID 5 (D): HA 4.579 4.579 4.563 0.016 RESID 5 (D): CA 54.696 54.696 53.962 0.734 RESID 5 (D): CB 41.307 41.307 42.064 -0.757 RESID 6 (E): N 121.856 121.856 122.557 -0.701 RESID 6 (E): HA 4.274 4.274 4.271 0.003 RESID 6 (E): CA 56.907 56.907 56.134 0.773 RESID 6 (E): CB 30.047 30.047 30.345 -0.297 RESID 7 (G): N 110.268 110.268 109.704 0.564 RESID 7 (G): CA 45.538 45.538 44.566 0.972 RESID 8 (A): N 123.141 123.141 124.082 -0.941 RESID 8 (A): HA 4.523 4.523 4.635 -0.112 RESID 8 (A): CA 51.850 51.850 51.604 0.246 RESID 8 (A): CB 20.732 20.732 18.632 2.100 RESID 9 (V): N 120.521 120.521 123.641 -3.120 RESID 9 (V): HA 4.219 4.219 3.864 0.355 RESID 9 (V): CA 61.901 61.901 63.113 -1.212 RESID 9 (V): CB 33.936 33.936 32.311 1.625 RESID 10 (L): N 128.790 128.790 116.262 12.528 RESID 10 (L): HA 4.659 4.659 4.699 -0.040 RESID 10 (L): CA 54.202 54.202 54.316 -0.114 RESID 10 (L): CB 43.815 43.815 43.380 0.435 RESID 11 (T): HA 5.349 5.349 4.553 0.796 RESID 11 (T): CA 60.386 60.386 61.681 -1.295 RESID 11 (T): CB 72.001 72.001 70.038 1.963 RESID 12 (L): HA 4.461 4.461 4.909 -0.448 RESID 12 (L): CA 54.421 54.421 53.412 1.009 RESID 12 (L): CB 43.433 43.433 42.718 0.715 RESID 13 (A): N 125.942 125.942 130.070 -4.128 RESID 13 (A): HA 4.311 4.311 4.112 0.199 RESID 13 (A): CA 51.973 51.973 54.443 -2.470 RESID 13 (A): CB 20.258 20.258 19.486 0.772 RESID 14 (A): N 125.619 125.619 117.964 7.655 RESID 14 (A): HA 4.121 4.121 4.315 -0.194 RESID 14 (A): CA 54.677 54.677 52.172 2.505 RESID 14 (A): CB 18.366 18.366 18.949 -0.583 RESID 15 (D): N 114.584 114.584 119.138 -4.554 RESID 15 (D): HA 4.482 4.482 4.621 -0.139 RESID 15 (D): CA 52.858 52.858 55.598 -2.740 RESID 15 (D): CB 40.064 40.064 41.306 -1.242 RESID 16 (L): N 115.700 115.700 118.964 -3.264 RESID 16 (L): HA 3.667 3.667 4.636 -0.969 RESID 16 (L): CA 56.389 56.389 53.540 2.849 RESID 16 (L): CB 40.261 40.261 45.303 -5.042 RESID 17 (S): N 112.160 112.160 115.691 -3.531 RESID 17 (S): HA 4.389 4.389 4.536 -0.147 RESID 17 (S): CA 59.732 59.732 58.939 0.793 RESID 17 (S): CB 64.092 64.092 63.054 1.038 RESID 18 (S): N 114.973 114.973 117.371 -2.398 RESID 18 (S): HA 5.024 5.024 4.564 0.460 RESID 18 (S): CA 56.996 56.996 57.346 -0.350 RESID 18 (S): CB 65.549 65.549 63.876 1.673 RESID 19 (A): N 122.800 122.800 130.846 -8.046 RESID 19 (A): HA 4.993 4.993 4.408 0.585 RESID 19 (A): CA 50.637 50.637 51.962 -1.325 RESID 19 (A): CB 23.521 23.521 19.195 4.326 RESID 20 (T): N 115.578 115.578 120.984 -5.406 RESID 20 (T): HA 5.016 5.016 4.394 0.622 RESID 20 (T): CA 61.219 61.219 62.739 -1.520 RESID 20 (T): CB 71.159 71.159 68.288 2.871 RESID 21 (L): N 126.796 126.796 126.990 -0.194 RESID 21 (L): HA 4.721 4.721 4.622 0.099 RESID 21 (L): CA 53.679 53.679 53.652 0.027 RESID 21 (L): CB 44.900 44.900 43.102 1.798 RESID 22 (D): N 124.700 124.700 121.076 3.624 RESID 22 (D): HA 4.757 4.757 4.599 0.158 RESID 22 (D): CA 54.017 54.017 54.883 -0.866 RESID 22 (D): CB 41.983 41.983 40.502 1.481 RESID 23 (I): N 124.629 124.629 124.097 0.532 RESID 23 (I): HA 4.031 4.031 3.903 0.128 RESID 23 (I): CA 59.629 59.629 62.926 -3.297 RESID 23 (I): CB 38.062 38.062 38.702 -0.639 RESID 24 (S): N 125.361 125.361 115.225 10.136 RESID 24 (S): HA 4.398 4.398 4.668 -0.270 RESID 24 (S): CA 58.184 58.184 57.138 1.046 RESID 24 (S): CB 64.557 64.557 64.443 0.114 RESID 25 (K): N 124.630 124.630 123.650 0.980 RESID 25 (K): HA 4.181 4.181 4.453 -0.272 RESID 25 (K): CA 58.427 58.427 56.519 1.908 RESID 25 (K): CB 32.042 32.042 32.987 -0.945 RESID 26 (Q): N 117.379 117.379 119.057 -1.678 RESID 26 (Q): HA 4.066 4.066 4.369 -0.303 RESID 26 (Q): CA 59.321 59.321 55.417 3.904 RESID 26 (Q): CB 28.773 28.773 27.785 0.988 RESID 27 (W): N 118.412 118.412 127.295 -8.883 RESID 27 (W): HA 4.561 4.561 4.875 -0.314 RESID 27 (W): CA 60.228 60.228 57.232 2.996 RESID 27 (W): CB 30.121 30.121 30.016 0.105 RESID 28 (S): N 117.604 117.604 118.091 -0.487 RESID 28 (S): HA 4.009 4.009 4.625 -0.616 RESID 28 (S): CA 62.130 62.130 57.777 4.353 RESID 28 (S): CB 62.273 62.273 64.157 -1.884 RESID 29 (N): N 121.383 121.383 120.539 0.844 RESID 29 (N): HA 4.595 4.595 4.617 -0.022 RESID 29 (N): CA 55.824 55.824 54.165 1.659 RESID 29 (N): CB 38.163 38.163 38.150 0.013 RESID 30 (V): CA 56.222 56.222 64.616 -8.394 RESID 30 (V): CB 29.494 29.494 30.423 -0.929 RESID 31 (F): N 121.135 121.135 114.615 6.520 RESID 31 (F): HA 3.517 3.517 4.891 -1.374 RESID 31 (F): CA 62.835 62.835 55.239 7.596 RESID 31 (F): CB 40.156 40.156 39.161 0.994 RESID 32 (N): N 117.099 117.099 121.622 -4.523 RESID 32 (N): HA 4.368 4.368 4.330 0.038 RESID 32 (N): CA 57.015 57.015 56.738 0.277 RESID 32 (N): CB 38.839 38.839 38.590 0.249 RESID 33 (I): N 120.541 120.541 118.442 2.099 RESID 33 (I): HA 3.789 3.789 3.794 -0.005 RESID 33 (I): CA 64.520 64.520 64.052 0.468 RESID 33 (I): CB 38.339 38.339 36.913 1.425 RESID 34 (L): N 121.099 121.099 118.654 2.445 RESID 34 (L): HA 3.858 3.858 3.637 0.221 RESID 34 (L): CA 57.819 57.819 57.929 -0.110 RESID 34 (L): CB 40.665 40.665 41.233 -0.568 RESID 35 (R): N 122.638 122.638 118.982 3.656 RESID 35 (R): HA 3.856 3.856 4.228 -0.372 RESID 35 (R): CA 59.121 59.121 59.028 0.093 RESID 35 (R): CB 29.849 29.849 30.467 -0.618 RESID 36 (E): N 120.533 120.533 118.591 1.942 RESID 36 (E): HA 4.110 4.110 4.203 -0.093 RESID 36 (E): CA 58.210 58.210 58.467 -0.257 RESID 36 (E): CB 29.729 29.729 29.447 0.282 RESID 37 (N): N 115.321 115.321 115.658 -0.337 RESID 37 (N): HA 4.838 4.838 4.902 -0.064 RESID 37 (N): CA 53.744 53.744 53.575 0.169 RESID 37 (N): CB 40.546 40.546 39.244 1.302 RESID 38 (D): N 111.921 111.921 118.262 -6.341 RESID 38 (D): HA 4.685 4.685 4.516 0.169 RESID 38 (D): CA 56.511 56.511 55.014 1.497 RESID 38 (D): CB 38.202 38.202 39.666 -1.464 RESID 39 (F): N 114.378 114.378 120.533 -6.155 RESID 39 (F): HA 4.584 4.584 4.563 0.021 RESID 39 (F): CA 59.418 59.418 57.101 2.317 RESID 39 (F): CB 38.965 38.965 39.720 -0.755 RESID 40 (E): N 115.531 115.531 119.434 -3.903 RESID 40 (E): HA 3.908 3.908 4.197 -0.289 RESID 40 (E): CA 56.255 56.255 56.210 0.045 RESID 40 (E): CB 28.726 28.726 29.056 -0.330 RESID 41 (P): HA 5.293 5.293 4.608 0.685 RESID 41 (P): CA 61.899 61.899 62.368 -0.469 RESID 41 (P): CB 33.151 33.151 32.476 0.675 RESID 42 (K): N 118.255 118.255 117.568 0.687 RESID 42 (K): HA 4.700 4.700 4.798 -0.098 RESID 42 (K): CA 55.476 55.476 55.410 0.066 RESID 42 (K): CB 36.723 36.723 33.813 2.910 RESID 43 (F): N 122.245 122.245 121.651 0.594 RESID 43 (F): HA 5.445 5.445 4.642 0.803 RESID 43 (F): CA 57.496 57.496 57.664 -0.168 RESID 43 (F): CB 41.129 41.129 39.994 1.135 RESID 44 (L): N 124.272 124.272 124.073 0.199 RESID 44 (L): HA 4.813 4.813 4.949 -0.136 RESID 44 (L): CA 53.210 53.210 55.063 -1.853 RESID 44 (L): CB 44.365 44.365 42.843 1.522 RESID 45 (C): N 120.218 120.218 122.069 -1.851 RESID 45 (C): HA 5.190 5.190 4.656 0.534 RESID 45 (C): CA 56.881 56.881 57.903 -1.022 RESID 45 (C): CB 30.509 30.509 30.649 -0.140 RESID 46 (E): N 127.444 127.444 122.857 4.587 RESID 46 (E): HA 4.602 4.602 4.371 0.231 RESID 46 (E): CA 55.198 55.198 56.898 -1.700 RESID 46 (E): CB 32.378 32.378 28.850 3.528 RESID 47 (V): N 126.664 126.664 124.252 2.412 RESID 47 (V): HA 4.732 4.732 4.236 0.496 RESID 47 (V): CA 61.110 61.110 61.162 -0.052 RESID 47 (V): CB 33.464 33.464 33.692 -0.228 RESID 48 (K): N 124.434 124.434 124.152 0.282 RESID 48 (K): HA 4.867 4.867 4.610 0.257 RESID 48 (K): CA 54.152 54.152 54.889 -0.737 RESID 48 (K): CB 36.771 36.771 31.096 5.675 RESID 49 (L): N 124.048 124.048 126.656 -2.608 RESID 49 (L): HA 4.911 4.911 4.354 0.557 RESID 49 (L): CA 53.967 53.967 54.868 -0.901 RESID 49 (L): CB 45.981 45.981 40.841 5.140 RESID 50 (A): N 130.149 130.149 128.543 1.606 RESID 50 (A): HA 5.840 5.840 5.160 0.680 RESID 50 (A): CA 49.275 49.275 50.899 -1.624 RESID 50 (A): CB 23.034 23.034 18.998 4.036 RESID 51 (F): N 115.001 115.001 121.507 -6.506 RESID 51 (F): HA 4.811 4.811 5.079 -0.268 RESID 51 (F): CA 56.735 56.735 55.292 1.443 RESID 51 (F): CB 39.262 39.262 41.310 -2.048 RESID 52 (K): N 122.139 122.139 122.186 -0.047 RESID 52 (K): HA 4.904 4.904 4.791 0.113 RESID 52 (K): CA 55.370 55.370 56.241 -0.871 RESID 52 (K): CB 34.075 34.075 32.689 1.386 RESID 53 (C): N 125.893 125.893 127.572 -1.679 RESID 53 (C): HA 4.801 4.801 4.807 -0.006 RESID 53 (C): CA 58.656 58.656 59.106 -0.450 RESID 53 (C): CB 28.954 28.954 30.053 -1.099 RESID 54 (D): N 131.027 131.027 126.792 4.235 RESID 54 (D): HA 4.356 4.356 4.397 -0.042 RESID 54 (D): CA 55.789 55.789 55.248 0.541 RESID 54 (D): CB 39.842 39.842 40.868 -1.026 RESID 55 (G): N 104.172 104.172 104.075 0.097 RESID 55 (G): CA 45.685 45.685 44.930 0.755 RESID 56 (E): N 120.557 120.557 120.144 0.413 RESID 56 (E): HA 4.639 4.639 4.748 -0.109 RESID 56 (E): CA 54.069 54.069 54.228 -0.159 RESID 56 (E): CB 33.498 33.498 31.962 1.536 RESID 57 (I): N 123.029 123.029 121.270 1.759 RESID 57 (I): HA 4.356 4.356 4.697 -0.341 RESID 57 (I): CA 59.809 59.809 59.471 0.337 RESID 57 (I): CB 36.876 36.876 37.542 -0.666 RESID 58 (K): N 130.275 130.275 128.849 1.426 RESID 58 (K): HA 4.190 4.190 4.406 -0.216 RESID 58 (K): CA 52.259 52.259 53.233 -0.974 RESID 58 (K): CB 33.114 33.114 34.447 -1.333 RESID 59 (T): N 112.811 112.811 114.593 -1.782 RESID 59 (T): HA 5.100 5.100 4.770 0.330 RESID 59 (T): CA 60.409 60.409 60.579 -0.170 RESID 59 (T): CB 70.886 70.886 69.055 1.831 RESID 60 (F): N 121.789 121.789 126.742 -4.953 RESID 60 (F): HA 4.768 4.768 4.796 -0.028 RESID 60 (F): CA 57.623 57.623 57.145 0.478 RESID 60 (F): CB 44.138 44.138 40.890 3.248 RESID 61 (S): N 116.498 116.498 117.706 -1.208 RESID 61 (S): HA 4.876 4.876 4.899 -0.023 RESID 61 (S): CA 58.232 58.232 58.152 0.080 RESID 61 (S): CB 64.611 64.611 64.224 0.387 RESID 62 (D): N 117.813 117.813 121.217 -3.404 RESID 62 (D): HA 5.076 5.076 4.923 0.153 RESID 62 (D): CA 53.246 53.246 53.598 -0.352 RESID 62 (D): CB 44.175 44.175 43.733 0.442 RESID 63 (L): N 122.385 122.385 125.541 -3.156 RESID 63 (L): HA 3.823 3.823 4.191 -0.368 RESID 63 (L): CA 56.818 56.818 57.758 -0.940 RESID 63 (L): CB 41.975 41.975 42.492 -0.517 RESID 64 (Q): N 121.981 121.981 119.548 2.433 RESID 64 (Q): HA 4.010 4.010 4.052 -0.042 RESID 64 (Q): CA 59.379 59.379 59.263 0.116 RESID 64 (Q): CB 27.595 27.595 27.786 -0.191 RESID 65 (S): N 118.758 118.758 114.454 4.304 RESID 65 (S): HA 4.220 4.220 4.306 -0.086 RESID 65 (S): CA 62.205 62.205 61.328 0.877 RESID 65 (S): CB 62.355 62.355 62.843 -0.488 RESID 66 (L): N 125.879 125.879 123.106 2.773 RESID 66 (L): HA 3.181 3.181 3.945 -0.764 RESID 66 (L): CA 58.139 58.139 56.818 1.321 RESID 66 (L): CB 41.269 41.269 41.466 -0.197 RESID 67 (R): N 121.270 121.270 120.074 1.196 RESID 67 (R): HA 3.611 3.611 3.824 -0.213 RESID 67 (R): CA 59.995 59.995 60.478 -0.484 RESID 67 (R): CB 29.825 29.825 30.165 -0.339 RESID 68 (K): N 120.624 120.624 118.642 1.982 RESID 68 (K): HA 3.951 3.951 4.049 -0.098 RESID 68 (K): CA 59.482 59.482 59.673 -0.191 RESID 68 (K): CB 32.293 32.293 32.313 -0.021 RESID 69 (F): N 122.104 122.104 119.776 2.328 RESID 69 (F): HA 4.256 4.256 4.239 0.017 RESID 69 (F): CA 61.215 61.215 60.999 0.216 RESID 69 (F): CB 40.171 40.171 39.391 0.780 RESID 70 (A): N 121.297 121.297 120.761 0.536 RESID 70 (A): HA 3.732 3.732 3.995 -0.263 RESID 70 (A): CA 54.455 54.455 54.516 -0.061 RESID 70 (A): CB 18.697 18.697 18.343 0.354 RESID 71 (S): N 109.734 109.734 112.608 -2.874 RESID 71 (S): HA 3.948 3.948 4.158 -0.210 RESID 71 (S): CA 60.995 60.995 61.371 -0.376 RESID 71 (S): CB 63.451 63.451 63.284 0.167 RESID 72 (Q): N 118.485 118.485 116.605 1.880 RESID 72 (Q): HA 4.307 4.307 4.325 -0.018 RESID 72 (Q): CA 55.144 55.144 55.618 -0.474 RESID 72 (Q): CB 29.619 29.619 29.056 0.562 RESID 73 (K): N 121.680 121.680 121.832 -0.152 RESID 73 (K): HA 4.597 4.597 4.428 0.169 RESID 73 (K): CA 53.219 53.219 54.849 -1.629 RESID 73 (K): CB 33.143 33.143 32.873 0.270 RESID 74 (S): CA 62.000 62.000 61.577 0.423 RESID 74 (S): CB 62.392 62.392 63.102 -0.710 RESID 75 (S): N 115.269 115.269 115.874 -0.605 RESID 75 (S): HA 4.299 4.299 4.343 -0.044 RESID 75 (S): CA 59.939 59.939 60.516 -0.577 RESID 75 (S): CB 62.592 62.592 62.851 -0.259 RESID 76 (M): N 119.989 119.989 119.762 0.227 RESID 76 (M): HA 4.338 4.338 4.489 -0.151 RESID 76 (M): CA 57.159 57.159 56.794 0.365 RESID 76 (M): CB 34.819 34.819 32.801 2.018 RESID 77 (K): N 121.432 121.432 121.709 -0.277 RESID 77 (K): HA 3.613 3.613 4.024 -0.411 RESID 77 (K): CA 60.133 60.133 60.032 0.101 RESID 77 (K): CB 32.259 32.259 32.430 -0.171 RESID 78 (E): N 117.200 117.200 116.938 0.262 RESID 78 (E): HA 4.129 4.129 4.216 -0.087 RESID 78 (E): CA 57.530 57.530 57.319 0.211 RESID 78 (E): CB 29.525 29.525 29.263 0.262 RESID 79 (L): N 119.315 119.315 119.342 -0.027 RESID 79 (L): HA 4.024 4.024 4.259 -0.235 RESID 79 (L): CA 57.082 57.082 56.962 0.120 RESID 79 (L): CB 42.871 42.871 42.835 0.036 RESID 80 (L): N 114.760 114.760 117.050 -2.290 RESID 80 (L): HA 4.296 4.296 4.409 -0.113 RESID 80 (L): CA 53.874 53.874 54.153 -0.279 RESID 80 (L): CB 41.708 41.708 40.158 1.550 RESID 81 (K): N 120.468 120.468 119.844 0.624 RESID 81 (K): HA 3.912 3.912 4.025 -0.113 RESID 81 (K): CA 59.201 59.201 58.951 0.250 RESID 81 (K): CB 32.409 32.409 31.463 0.946 RESID 82 (D): N 118.031 118.031 120.354 -2.323 RESID 82 (D): HA 4.693 4.693 4.478 0.215 RESID 82 (D): CA 55.118 55.118 56.383 -1.265 RESID 82 (D): CB 41.445 41.445 41.120 0.325 RESID 83 (V): N 115.842 115.842 111.801 4.041 RESID 83 (V): HA 4.192 4.192 4.391 -0.199 RESID 83 (V): CA 61.812 61.812 61.204 0.608 RESID 83 (V): CB 32.753 32.753 32.946 -0.193 RESID 84 (L): N 123.084 123.084 121.913 1.171 RESID 84 (L): HA 4.542 4.542 4.720 -0.178 RESID 84 (L): CA 52.038 52.038 51.298 0.740 RESID 84 (L): CB 42.140 42.140 44.867 -2.727 RESID 85 (P): HA 4.336 4.336 4.424 -0.088 RESID 85 (P): CA 62.853 62.853 63.048 -0.195 RESID 85 (P): CB 32.178 32.178 31.687 0.491 RESID 86 (Q): N 121.533 121.533 122.732 -1.199 RESID 86 (Q): HA 4.144 4.144 4.490 -0.346 RESID 86 (Q): CA 55.689 55.689 54.181 1.508 RESID 86 (Q): CB 29.618 29.618 30.857 -1.239 RESID 87 (K): N 123.688 123.688 120.199 3.489 RESID 87 (K): HA 4.246 4.246 4.297 -0.051 RESID 87 (K): CA 56.241 56.241 56.870 -0.629 RESID 87 (K): CB 33.528 33.528 32.496 1.032 N HA C CA CB H RESID 4 (M): 2.812 0.262 ----- -0.241 1.663 ----- RESID 5 (D): -0.778 0.016 ----- 0.734 -0.757 ----- RESID 6 (E): -0.701 0.003 ----- 0.773 -0.297 ----- RESID 7 (G): 0.564 ----- ----- 0.972 ----- ----- RESID 8 (A): -0.941 -0.112 ----- 0.246 2.100 ----- RESID 9 (V): -3.120 0.355 ----- -1.212 1.625 ----- RESID 10 (L): 12.528 -0.040 ----- -0.114 0.435 ----- RESID 11 (T): ----- 0.796 ----- -1.295 1.963 ----- RESID 12 (L): ----- -0.448 ----- 1.009 0.715 ----- RESID 13 (A): -4.128 0.199 ----- -2.470 0.772 ----- RESID 14 (A): 7.655 -0.194 ----- 2.505 -0.583 ----- RESID 15 (D): -4.554 -0.139 ----- -2.740 -1.242 ----- RESID 16 (L): -3.264 -0.969 ----- 2.849 -5.042 ----- RESID 17 (S): -3.531 -0.147 ----- 0.793 1.038 ----- RESID 18 (S): -2.398 0.460 ----- -0.350 1.673 ----- RESID 19 (A): -8.046 0.585 ----- -1.325 4.326 ----- RESID 20 (T): -5.406 0.622 ----- -1.520 2.871 ----- RESID 21 (L): -0.194 0.099 ----- 0.027 1.798 ----- RESID 22 (D): 3.624 0.158 ----- -0.866 1.481 ----- RESID 23 (I): 0.532 0.128 ----- -3.297 -0.639 ----- RESID 24 (S): 10.136 -0.270 ----- 1.046 0.114 ----- RESID 25 (K): 0.980 -0.272 ----- 1.908 -0.945 ----- RESID 26 (Q): -1.678 -0.303 ----- 3.904 0.988 ----- RESID 27 (W): -8.883 -0.314 ----- 2.996 0.105 ----- RESID 28 (S): -0.487 -0.616 ----- 4.353 -1.884 ----- RESID 29 (N): 0.844 -0.022 ----- 1.659 0.013 ----- RESID 30 (V): ----- ----- ----- -8.394 -0.929 ----- RESID 31 (F): 6.520 -1.374 ----- 7.596 0.994 ----- RESID 32 (N): -4.523 0.038 ----- 0.277 0.249 ----- RESID 33 (I): 2.099 -0.005 ----- 0.468 1.425 ----- RESID 34 (L): 2.445 0.221 ----- -0.110 -0.568 ----- RESID 35 (R): 3.656 -0.372 ----- 0.093 -0.618 ----- RESID 36 (E): 1.942 -0.093 ----- -0.257 0.282 ----- RESID 37 (N): -0.337 -0.064 ----- 0.169 1.302 ----- RESID 38 (D): -6.341 0.169 ----- 1.497 -1.464 ----- RESID 39 (F): -6.155 0.021 ----- 2.317 -0.755 ----- RESID 40 (E): -3.903 -0.289 ----- 0.045 -0.330 ----- RESID 41 (P): ----- 0.685 ----- -0.469 0.675 ----- RESID 42 (K): 0.687 -0.098 ----- 0.066 2.910 ----- RESID 43 (F): 0.594 0.803 ----- -0.168 1.135 ----- RESID 44 (L): 0.199 -0.136 ----- -1.853 1.522 ----- RESID 45 (C): -1.851 0.534 ----- -1.022 -0.140 ----- RESID 46 (E): 4.587 0.231 ----- -1.700 3.528 ----- RESID 47 (V): 2.412 0.496 ----- -0.052 -0.228 ----- RESID 48 (K): 0.282 0.257 ----- -0.737 5.675 ----- RESID 49 (L): -2.608 0.557 ----- -0.901 5.140 ----- RESID 50 (A): 1.606 0.680 ----- -1.624 4.036 ----- RESID 51 (F): -6.506 -0.268 ----- 1.443 -2.048 ----- RESID 52 (K): -0.047 0.113 ----- -0.871 1.386 ----- RESID 53 (C): -1.679 -0.006 ----- -0.450 -1.099 ----- RESID 54 (D): 4.235 -0.042 ----- 0.541 -1.026 ----- RESID 55 (G): 0.097 ----- ----- 0.755 ----- ----- RESID 56 (E): 0.413 -0.109 ----- -0.159 1.536 ----- RESID 57 (I): 1.759 -0.341 ----- 0.337 -0.666 ----- RESID 58 (K): 1.426 -0.216 ----- -0.974 -1.333 ----- RESID 59 (T): -1.782 0.330 ----- -0.170 1.831 ----- RESID 60 (F): -4.953 -0.028 ----- 0.478 3.248 ----- RESID 61 (S): -1.208 -0.023 ----- 0.080 0.387 ----- RESID 62 (D): -3.404 0.153 ----- -0.352 0.442 ----- RESID 63 (L): -3.156 -0.368 ----- -0.940 -0.517 ----- RESID 64 (Q): 2.433 -0.042 ----- 0.116 -0.191 ----- RESID 65 (S): 4.304 -0.086 ----- 0.877 -0.488 ----- RESID 66 (L): 2.773 -0.764 ----- 1.321 -0.197 ----- RESID 67 (R): 1.196 -0.213 ----- -0.484 -0.339 ----- RESID 68 (K): 1.982 -0.098 ----- -0.191 -0.021 ----- RESID 69 (F): 2.328 0.017 ----- 0.216 0.780 ----- RESID 70 (A): 0.536 -0.263 ----- -0.061 0.354 ----- RESID 71 (S): -2.874 -0.210 ----- -0.376 0.167 ----- RESID 72 (Q): 1.880 -0.018 ----- -0.474 0.562 ----- RESID 73 (K): -0.152 0.169 ----- -1.629 0.270 ----- RESID 74 (S): ----- ----- ----- 0.423 -0.710 ----- RESID 75 (S): -0.605 -0.044 ----- -0.577 -0.259 ----- RESID 76 (M): 0.227 -0.151 ----- 0.365 2.018 ----- RESID 77 (K): -0.277 -0.411 ----- 0.101 -0.171 ----- RESID 78 (E): 0.262 -0.087 ----- 0.211 0.262 ----- RESID 79 (L): -0.027 -0.235 ----- 0.120 0.036 ----- RESID 80 (L): -2.290 -0.113 ----- -0.279 1.550 ----- RESID 81 (K): 0.624 -0.113 ----- 0.250 0.946 ----- RESID 82 (D): -2.323 0.215 ----- -1.265 0.325 ----- RESID 83 (V): 4.041 -0.199 ----- 0.608 -0.193 ----- RESID 84 (L): 1.171 -0.178 ----- 0.740 -2.727 ----- RESID 85 (P): ----- -0.088 ----- -0.195 0.491 ----- RESID 86 (Q): -1.199 -0.346 ----- 1.508 -1.239 ----- RESID 87 (K): 3.489 -0.051 ----- -0.629 1.032 ----- DATA CS_STAT_INFO N RMS: 3.647 ppm Count: 78 Average Difference: 0.057 +/- 3.670 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 83 Average Difference: 0.032 +/- 0.358 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: 1.774 ppm Count: 85 Average Difference: -0.071 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 83 Average Difference: -0.488 +/- 1.645 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 4.251 4.251 4.476 -0.225 RESID 3 (L): CA 55.335 55.335 55.978 -0.643 RESID 3 (L): CB 42.301 42.301 42.473 -0.172 RESID 4 (M): N 121.761 121.761 119.805 1.956 RESID 4 (M): HA 4.422 4.422 4.511 -0.089 RESID 4 (M): CA 55.404 55.404 55.984 -0.580 RESID 4 (M): CB 33.059 33.059 32.741 0.318 RESID 5 (D): N 122.449 122.449 120.781 1.668 RESID 5 (D): HA 4.579 4.579 4.684 -0.105 RESID 5 (D): CA 54.696 54.696 53.817 0.879 RESID 5 (D): CB 41.307 41.307 41.437 -0.130 RESID 6 (E): N 121.856 121.856 120.284 1.572 RESID 6 (E): HA 4.274 4.274 4.459 -0.185 RESID 6 (E): CA 56.907 56.907 55.092 1.815 RESID 6 (E): CB 30.047 30.047 30.367 -0.320 RESID 7 (G): N 110.268 110.268 109.055 1.213 RESID 7 (G): CA 45.538 45.538 44.732 0.806 RESID 8 (A): N 123.141 123.141 122.497 0.644 RESID 8 (A): HA 4.523 4.523 4.726 -0.203 RESID 8 (A): CA 51.850 51.850 52.044 -0.194 RESID 8 (A): CB 20.732 20.732 20.516 0.216 RESID 9 (V): N 120.521 120.521 121.185 -0.664 RESID 9 (V): HA 4.219 4.219 4.354 -0.135 RESID 9 (V): CA 61.901 61.901 61.402 0.499 RESID 9 (V): CB 33.936 33.936 33.703 0.234 RESID 10 (L): N 128.790 128.790 126.548 2.242 RESID 10 (L): HA 4.659 4.659 4.417 0.242 RESID 10 (L): CA 54.202 54.202 54.379 -0.177 RESID 10 (L): CB 43.815 43.815 41.829 1.986 RESID 11 (T): HA 5.349 5.349 4.340 1.009 RESID 11 (T): CA 60.386 60.386 62.476 -2.090 RESID 11 (T): CB 72.001 72.001 68.874 3.127 RESID 12 (L): HA 4.461 4.461 4.548 -0.087 RESID 12 (L): CA 54.421 54.421 54.374 0.047 RESID 12 (L): CB 43.433 43.433 43.533 -0.100 RESID 13 (A): N 125.942 125.942 128.098 -2.156 RESID 13 (A): HA 4.311 4.311 4.449 -0.138 RESID 13 (A): CA 51.973 51.973 51.871 0.102 RESID 13 (A): CB 20.258 20.258 20.098 0.160 RESID 14 (A): N 125.619 125.619 126.806 -1.187 RESID 14 (A): HA 4.121 4.121 4.116 0.005 RESID 14 (A): CA 54.677 54.677 53.969 0.708 RESID 14 (A): CB 18.366 18.366 18.679 -0.313 RESID 15 (D): N 114.584 114.584 118.857 -4.273 RESID 15 (D): HA 4.482 4.482 4.450 0.032 RESID 15 (D): CA 52.858 52.858 55.508 -2.651 RESID 15 (D): CB 40.064 40.064 40.857 -0.793 RESID 16 (L): N 115.700 115.700 119.396 -3.696 RESID 16 (L): HA 3.667 3.667 4.312 -0.645 RESID 16 (L): CA 56.389 56.389 55.626 0.763 RESID 16 (L): CB 40.261 40.261 42.435 -2.174 RESID 17 (S): N 112.160 112.160 112.891 -0.731 RESID 17 (S): HA 4.389 4.389 4.357 0.032 RESID 17 (S): CA 59.732 59.732 58.699 1.033 RESID 17 (S): CB 64.092 64.092 62.658 1.434 RESID 18 (S): N 114.973 114.973 112.972 2.001 RESID 18 (S): HA 5.024 5.024 4.251 0.773 RESID 18 (S): CA 56.996 56.996 59.373 -2.377 RESID 18 (S): CB 65.549 65.549 63.494 2.055 RESID 19 (A): N 122.800 122.800 124.993 -2.193 RESID 19 (A): HA 4.993 4.993 4.398 0.595 RESID 19 (A): CA 50.637 50.637 52.278 -1.641 RESID 19 (A): CB 23.521 23.521 17.986 5.535 RESID 20 (T): N 115.578 115.578 116.969 -1.391 RESID 20 (T): HA 5.016 5.016 4.464 0.552 RESID 20 (T): CA 61.219 61.219 60.643 0.576 RESID 20 (T): CB 71.159 71.159 70.265 0.894 RESID 21 (L): N 126.796 126.796 122.428 4.368 RESID 21 (L): HA 4.721 4.721 4.379 0.342 RESID 21 (L): CA 53.679 53.679 55.364 -1.685 RESID 21 (L): CB 44.900 44.900 39.952 4.948 RESID 22 (D): N 124.700 124.700 124.980 -0.280 RESID 22 (D): HA 4.757 4.757 4.758 -0.001 RESID 22 (D): CA 54.017 54.017 54.057 -0.040 RESID 22 (D): CB 41.983 41.983 43.335 -1.352 RESID 23 (I): N 124.629 124.629 121.672 2.957 RESID 23 (I): HA 4.031 4.031 4.645 -0.614 RESID 23 (I): CA 59.629 59.629 60.631 -1.002 RESID 23 (I): CB 38.062 38.062 40.115 -2.054 RESID 24 (S): N 125.361 125.361 120.689 4.672 RESID 24 (S): HA 4.398 4.398 4.737 -0.339 RESID 24 (S): CA 58.184 58.184 58.009 0.175 RESID 24 (S): CB 64.557 64.557 64.453 0.104 RESID 25 (K): N 124.630 124.630 122.241 2.389 RESID 25 (K): HA 4.181 4.181 4.612 -0.431 RESID 25 (K): CA 58.427 58.427 56.173 2.254 RESID 25 (K): CB 32.042 32.042 32.499 -0.457 RESID 26 (Q): N 117.379 117.379 120.731 -3.352 RESID 26 (Q): HA 4.066 4.066 4.319 -0.253 RESID 26 (Q): CA 59.321 59.321 55.904 3.417 RESID 26 (Q): CB 28.773 28.773 27.464 1.309 RESID 27 (W): N 118.412 118.412 126.232 -7.820 RESID 27 (W): HA 4.561 4.561 4.882 -0.321 RESID 27 (W): CA 60.228 60.228 57.497 2.731 RESID 27 (W): CB 30.121 30.121 29.852 0.269 RESID 28 (S): N 117.604 117.604 119.436 -1.832 RESID 28 (S): HA 4.009 4.009 4.462 -0.453 RESID 28 (S): CA 62.130 62.130 58.310 3.820 RESID 28 (S): CB 62.273 62.273 63.709 -1.436 RESID 29 (N): N 121.383 121.383 123.112 -1.729 RESID 29 (N): HA 4.595 4.595 4.746 -0.151 RESID 29 (N): CA 55.824 55.824 52.693 3.131 RESID 29 (N): CB 38.163 38.163 37.718 0.445 RESID 30 (V): CA 56.222 56.222 61.132 -4.910 RESID 30 (V): CB 29.494 29.494 32.628 -3.134 RESID 31 (F): N 121.135 121.135 119.587 1.548 RESID 31 (F): HA 3.517 3.517 3.975 -0.458 RESID 31 (F): CA 62.835 62.835 58.443 4.392 RESID 31 (F): CB 40.156 40.156 36.573 3.583 RESID 32 (N): N 117.099 117.099 119.303 -2.204 RESID 32 (N): HA 4.368 4.368 4.342 0.026 RESID 32 (N): CA 57.015 57.015 55.590 1.425 RESID 32 (N): CB 38.839 38.839 38.534 0.305 RESID 33 (I): N 120.541 120.541 119.373 1.168 RESID 33 (I): HA 3.789 3.789 3.742 0.047 RESID 33 (I): CA 64.520 64.520 63.973 0.547 RESID 33 (I): CB 38.339 38.339 36.775 1.564 RESID 34 (L): N 121.099 121.099 118.504 2.595 RESID 34 (L): HA 3.858 3.858 3.758 0.100 RESID 34 (L): CA 57.819 57.819 57.924 -0.105 RESID 34 (L): CB 40.665 40.665 41.174 -0.509 RESID 35 (R): N 122.638 122.638 120.305 2.333 RESID 35 (R): HA 3.856 3.856 4.153 -0.297 RESID 35 (R): CA 59.121 59.121 59.149 -0.028 RESID 35 (R): CB 29.849 29.849 29.676 0.173 RESID 36 (E): N 120.533 120.533 119.094 1.439 RESID 36 (E): HA 4.110 4.110 4.127 -0.017 RESID 36 (E): CA 58.210 58.210 58.596 -0.386 RESID 36 (E): CB 29.729 29.729 29.320 0.409 RESID 37 (N): N 115.321 115.321 114.907 0.414 RESID 37 (N): HA 4.838 4.838 4.821 0.017 RESID 37 (N): CA 53.744 53.744 53.498 0.246 RESID 37 (N): CB 40.546 40.546 38.916 1.630 RESID 38 (D): N 111.921 111.921 118.073 -6.152 RESID 38 (D): HA 4.685 4.685 4.513 0.172 RESID 38 (D): CA 56.511 56.511 55.229 1.282 RESID 38 (D): CB 38.202 38.202 39.659 -1.457 RESID 39 (F): N 114.378 114.378 119.245 -4.867 RESID 39 (F): HA 4.584 4.584 4.603 -0.019 RESID 39 (F): CA 59.418 59.418 56.708 2.710 RESID 39 (F): CB 38.965 38.965 39.610 -0.645 RESID 40 (E): N 115.531 115.531 119.621 -4.090 RESID 40 (E): HA 3.908 3.908 4.169 -0.261 RESID 40 (E): CA 56.255 56.255 56.262 -0.007 RESID 40 (E): CB 28.726 28.726 28.949 -0.223 RESID 41 (P): HA 5.293 5.293 4.528 0.765 RESID 41 (P): CA 61.899 61.899 62.671 -0.772 RESID 41 (P): CB 33.151 33.151 32.402 0.749 RESID 42 (K): N 118.255 118.255 122.419 -4.164 RESID 42 (K): HA 4.700 4.700 4.452 0.248 RESID 42 (K): CA 55.476 55.476 55.854 -0.378 RESID 42 (K): CB 36.723 36.723 33.823 2.900 RESID 43 (F): N 122.245 122.245 121.564 0.681 RESID 43 (F): HA 5.445 5.445 4.360 1.085 RESID 43 (F): CA 57.496 57.496 57.770 -0.274 RESID 43 (F): CB 41.129 41.129 39.071 2.058 RESID 44 (L): N 124.272 124.272 124.866 -0.594 RESID 44 (L): HA 4.813 4.813 4.442 0.371 RESID 44 (L): CA 53.210 53.210 54.999 -1.789 RESID 44 (L): CB 44.365 44.365 41.142 3.223 RESID 45 (C): N 120.218 120.218 126.146 -5.928 RESID 45 (C): HA 5.190 5.190 4.479 0.712 RESID 45 (C): CA 56.881 56.881 56.934 -0.052 RESID 45 (C): CB 30.509 30.509 26.191 4.318 RESID 46 (E): N 127.444 127.444 123.297 4.147 RESID 46 (E): HA 4.602 4.602 4.403 0.199 RESID 46 (E): CA 55.198 55.198 56.564 -1.366 RESID 46 (E): CB 32.378 32.378 30.381 1.997 RESID 47 (V): N 126.664 126.664 117.378 9.286 RESID 47 (V): HA 4.732 4.732 3.994 0.738 RESID 47 (V): CA 61.110 61.110 62.896 -1.786 RESID 47 (V): CB 33.464 33.464 31.445 2.019 RESID 48 (K): N 124.434 124.434 123.896 0.538 RESID 48 (K): HA 4.867 4.867 4.584 0.283 RESID 48 (K): CA 54.152 54.152 53.646 0.506 RESID 48 (K): CB 36.771 36.771 34.141 2.630 RESID 49 (L): N 124.048 124.048 123.171 0.877 RESID 49 (L): HA 4.911 4.911 4.460 0.451 RESID 49 (L): CA 53.967 53.967 54.945 -0.978 RESID 49 (L): CB 45.981 45.981 40.623 5.358 RESID 50 (A): N 130.149 130.149 128.368 1.781 RESID 50 (A): HA 5.840 5.840 4.292 1.548 RESID 50 (A): CA 49.275 49.275 50.889 -1.614 RESID 50 (A): CB 23.034 23.034 17.759 5.275 RESID 51 (F): N 115.001 115.001 119.175 -4.174 RESID 51 (F): HA 4.811 4.811 4.854 -0.043 RESID 51 (F): CA 56.735 56.735 55.584 1.151 RESID 51 (F): CB 39.262 39.262 40.242 -0.980 RESID 52 (K): N 122.139 122.139 121.881 0.258 RESID 52 (K): HA 4.904 4.904 4.776 0.128 RESID 52 (K): CA 55.370 55.370 55.526 -0.156 RESID 52 (K): CB 34.075 34.075 33.181 0.894 RESID 53 (C): N 125.893 125.893 126.573 -0.680 RESID 53 (C): HA 4.801 4.801 4.845 -0.044 RESID 53 (C): CA 58.656 58.656 58.420 0.236 RESID 53 (C): CB 28.954 28.954 30.681 -1.727 RESID 54 (D): N 131.027 131.027 126.639 4.388 RESID 54 (D): HA 4.356 4.356 4.383 -0.027 RESID 54 (D): CA 55.789 55.789 55.678 0.111 RESID 54 (D): CB 39.842 39.842 40.523 -0.681 RESID 55 (G): N 104.172 104.172 104.628 -0.456 RESID 55 (G): CA 45.685 45.685 45.035 0.650 RESID 56 (E): N 120.557 120.557 118.940 1.617 RESID 56 (E): HA 4.639 4.639 4.701 -0.062 RESID 56 (E): CA 54.069 54.069 53.805 0.264 RESID 56 (E): CB 33.498 33.498 32.154 1.344 RESID 57 (I): N 123.029 123.029 121.793 1.236 RESID 57 (I): HA 4.356 4.356 4.391 -0.035 RESID 57 (I): CA 59.809 59.809 60.027 -0.218 RESID 57 (I): CB 36.876 36.876 37.179 -0.303 RESID 58 (K): N 130.275 130.275 129.731 0.544 RESID 58 (K): HA 4.190 4.190 3.982 0.208 RESID 58 (K): CA 52.259 52.259 52.751 -0.492 RESID 58 (K): CB 33.114 33.114 30.289 2.825 RESID 59 (T): N 112.811 112.811 118.147 -5.336 RESID 59 (T): HA 5.100 5.100 4.152 0.948 RESID 59 (T): CA 60.409 60.409 62.463 -2.054 RESID 59 (T): CB 70.886 70.886 68.236 2.650 RESID 60 (F): N 121.789 121.789 127.796 -6.007 RESID 60 (F): HA 4.768 4.768 4.782 -0.014 RESID 60 (F): CA 57.623 57.623 56.589 1.034 RESID 60 (F): CB 44.138 44.138 40.723 3.415 RESID 61 (S): N 116.498 116.498 118.002 -1.504 RESID 61 (S): HA 4.876 4.876 4.483 0.393 RESID 61 (S): CA 58.232 58.232 59.653 -1.421 RESID 61 (S): CB 64.611 64.611 63.854 0.757 RESID 62 (D): N 117.813 117.813 121.634 -3.821 RESID 62 (D): HA 5.076 5.076 4.779 0.297 RESID 62 (D): CA 53.246 53.246 53.097 0.148 RESID 62 (D): CB 44.175 44.175 42.150 2.025 RESID 63 (L): N 122.385 122.385 126.355 -3.970 RESID 63 (L): HA 3.823 3.823 4.187 -0.364 RESID 63 (L): CA 56.818 56.818 57.090 -0.272 RESID 63 (L): CB 41.975 41.975 41.850 0.125 RESID 64 (Q): N 121.981 121.981 119.597 2.384 RESID 64 (Q): HA 4.010 4.010 4.007 0.003 RESID 64 (Q): CA 59.379 59.379 59.158 0.221 RESID 64 (Q): CB 27.595 27.595 28.364 -0.769 RESID 65 (S): N 118.758 118.758 115.707 3.051 RESID 65 (S): HA 4.220 4.220 4.164 0.056 RESID 65 (S): CA 62.205 62.205 61.555 0.650 RESID 65 (S): CB 62.355 62.355 62.701 -0.346 RESID 66 (L): N 125.879 125.879 123.915 1.964 RESID 66 (L): HA 3.181 3.181 3.396 -0.215 RESID 66 (L): CA 58.139 58.139 57.255 0.884 RESID 66 (L): CB 41.269 41.269 41.416 -0.147 RESID 67 (R): N 121.270 121.270 119.452 1.818 RESID 67 (R): HA 3.611 3.611 3.844 -0.233 RESID 67 (R): CA 59.995 59.995 59.841 0.154 RESID 67 (R): CB 29.825 29.825 29.816 0.009 RESID 68 (K): N 120.624 120.624 118.738 1.886 RESID 68 (K): HA 3.951 3.951 3.997 -0.046 RESID 68 (K): CA 59.482 59.482 59.277 0.205 RESID 68 (K): CB 32.293 32.293 32.003 0.290 RESID 69 (F): N 122.104 122.104 119.642 2.462 RESID 69 (F): HA 4.256 4.256 4.233 0.023 RESID 69 (F): CA 61.215 61.215 60.586 0.629 RESID 69 (F): CB 40.171 40.171 39.124 1.047 RESID 70 (A): N 121.297 121.297 120.911 0.386 RESID 70 (A): HA 3.732 3.732 3.937 -0.205 RESID 70 (A): CA 54.455 54.455 54.796 -0.341 RESID 70 (A): CB 18.697 18.697 18.044 0.653 RESID 71 (S): N 109.734 109.734 113.345 -3.611 RESID 71 (S): HA 3.948 3.948 4.159 -0.211 RESID 71 (S): CA 60.995 60.995 61.983 -0.988 RESID 71 (S): CB 63.451 63.451 63.308 0.143 RESID 72 (Q): N 118.485 118.485 117.114 1.371 RESID 72 (Q): HA 4.307 4.307 4.352 -0.045 RESID 72 (Q): CA 55.144 55.144 55.371 -0.227 RESID 72 (Q): CB 29.619 29.619 29.206 0.413 RESID 73 (K): N 121.680 121.680 122.488 -0.808 RESID 73 (K): HA 4.597 4.597 4.328 0.269 RESID 73 (K): CA 53.219 53.219 54.777 -1.558 RESID 73 (K): CB 33.143 33.143 32.839 0.304 RESID 74 (S): CA 62.000 62.000 61.881 0.119 RESID 74 (S): CB 62.392 62.392 62.982 -0.590 RESID 75 (S): N 115.269 115.269 117.081 -1.812 RESID 75 (S): HA 4.299 4.299 4.313 -0.014 RESID 75 (S): CA 59.939 59.939 61.272 -1.333 RESID 75 (S): CB 62.592 62.592 63.038 -0.445 RESID 76 (M): N 119.989 119.989 121.150 -1.161 RESID 76 (M): HA 4.338 4.338 4.404 -0.066 RESID 76 (M): CA 57.159 57.159 58.145 -0.986 RESID 76 (M): CB 34.819 34.819 32.045 2.774 RESID 77 (K): N 121.432 121.432 120.791 0.641 RESID 77 (K): HA 3.613 3.613 3.977 -0.364 RESID 77 (K): CA 60.133 60.133 59.456 0.677 RESID 77 (K): CB 32.259 32.259 31.999 0.260 RESID 78 (E): N 117.200 117.200 117.317 -0.117 RESID 78 (E): HA 4.129 4.129 4.192 -0.063 RESID 78 (E): CA 57.530 57.530 57.777 -0.247 RESID 78 (E): CB 29.525 29.525 29.509 0.016 RESID 79 (L): N 119.315 119.315 119.386 -0.071 RESID 79 (L): HA 4.024 4.024 4.176 -0.152 RESID 79 (L): CA 57.082 57.082 57.561 -0.479 RESID 79 (L): CB 42.871 42.871 42.426 0.445 RESID 80 (L): N 114.760 114.760 118.061 -3.301 RESID 80 (L): HA 4.296 4.296 4.233 0.063 RESID 80 (L): CA 53.874 53.874 56.023 -2.149 RESID 80 (L): CB 41.708 41.708 40.648 1.060 RESID 81 (K): N 120.468 120.468 118.275 2.193 RESID 81 (K): HA 3.912 3.912 4.250 -0.338 RESID 81 (K): CA 59.201 59.201 58.598 0.603 RESID 81 (K): CB 32.409 32.409 31.620 0.789 RESID 82 (D): N 118.031 118.031 119.042 -1.011 RESID 82 (D): HA 4.693 4.693 4.440 0.253 RESID 82 (D): CA 55.118 55.118 56.644 -1.526 RESID 82 (D): CB 41.445 41.445 41.288 0.157 RESID 83 (V): N 115.842 115.842 118.685 -2.843 RESID 83 (V): HA 4.192 4.192 4.123 0.069 RESID 83 (V): CA 61.812 61.812 63.309 -1.497 RESID 83 (V): CB 32.753 32.753 33.512 -0.759 RESID 84 (L): N 123.084 123.084 123.017 0.067 RESID 84 (L): HA 4.542 4.542 4.748 -0.206 RESID 84 (L): CA 52.038 52.038 52.160 -0.122 RESID 84 (L): CB 42.140 42.140 42.129 0.011 RESID 85 (P): HA 4.336 4.336 4.413 -0.077 RESID 85 (P): CA 62.853 62.853 62.960 -0.107 RESID 85 (P): CB 32.178 32.178 31.909 0.269 RESID 86 (Q): N 121.533 121.533 122.780 -1.247 RESID 86 (Q): HA 4.144 4.144 4.462 -0.318 RESID 86 (Q): CA 55.689 55.689 54.433 1.256 RESID 86 (Q): CB 29.618 29.618 29.893 -0.275 RESID 87 (K): N 123.688 123.688 119.596 4.092 RESID 87 (K): HA 4.246 4.246 4.364 -0.118 RESID 87 (K): CA 56.241 56.241 56.511 -0.270 RESID 87 (K): CB 33.528 33.528 33.205 0.323 N HA C CA CB H RESID 4 (M): 1.956 -0.089 ----- -0.580 0.318 ----- RESID 5 (D): 1.668 -0.105 ----- 0.879 -0.130 ----- RESID 6 (E): 1.572 -0.185 ----- 1.815 -0.320 ----- RESID 7 (G): 1.213 ----- ----- 0.806 ----- ----- RESID 8 (A): 0.644 -0.203 ----- -0.194 0.216 ----- RESID 9 (V): -0.664 -0.135 ----- 0.499 0.234 ----- RESID 10 (L): 2.242 0.242 ----- -0.177 1.986 ----- RESID 11 (T): ----- 1.009 ----- -2.090 3.127 ----- RESID 12 (L): ----- -0.087 ----- 0.047 -0.100 ----- RESID 13 (A): -2.156 -0.138 ----- 0.102 0.160 ----- RESID 14 (A): -1.187 0.005 ----- 0.708 -0.313 ----- RESID 15 (D): -4.273 0.032 ----- -2.651 -0.793 ----- RESID 16 (L): -3.696 -0.645 ----- 0.763 -2.174 ----- RESID 17 (S): -0.731 0.032 ----- 1.033 1.434 ----- RESID 18 (S): 2.001 0.773 ----- -2.377 2.055 ----- RESID 19 (A): -2.193 0.595 ----- -1.641 5.535 ----- RESID 20 (T): -1.391 0.552 ----- 0.576 0.894 ----- RESID 21 (L): 4.368 0.342 ----- -1.685 4.948 ----- RESID 22 (D): -0.280 -0.001 ----- -0.040 -1.352 ----- RESID 23 (I): 2.957 -0.614 ----- -1.002 -2.054 ----- RESID 24 (S): 4.672 -0.339 ----- 0.175 0.104 ----- RESID 25 (K): 2.389 -0.431 ----- 2.254 -0.457 ----- RESID 26 (Q): -3.352 -0.253 ----- 3.417 1.309 ----- RESID 27 (W): -7.820 -0.321 ----- 2.731 0.269 ----- RESID 28 (S): -1.832 -0.453 ----- 3.820 -1.436 ----- RESID 29 (N): -1.729 -0.151 ----- 3.131 0.445 ----- RESID 30 (V): ----- ----- ----- -4.910 -3.134 ----- RESID 31 (F): 1.548 -0.458 ----- 4.392 3.583 ----- RESID 32 (N): -2.204 0.026 ----- 1.425 0.305 ----- RESID 33 (I): 1.168 0.047 ----- 0.547 1.564 ----- RESID 34 (L): 2.595 0.100 ----- -0.105 -0.509 ----- RESID 35 (R): 2.333 -0.297 ----- -0.028 0.173 ----- RESID 36 (E): 1.439 -0.017 ----- -0.386 0.409 ----- RESID 37 (N): 0.414 0.017 ----- 0.246 1.630 ----- RESID 38 (D): -6.152 0.172 ----- 1.282 -1.457 ----- RESID 39 (F): -4.867 -0.019 ----- 2.710 -0.645 ----- RESID 40 (E): -4.090 -0.261 ----- -0.007 -0.223 ----- RESID 41 (P): ----- 0.765 ----- -0.772 0.749 ----- RESID 42 (K): -4.164 0.248 ----- -0.378 2.900 ----- RESID 43 (F): 0.681 1.085 ----- -0.274 2.058 ----- RESID 44 (L): -0.594 0.371 ----- -1.789 3.223 ----- RESID 45 (C): -5.928 0.712 ----- -0.052 4.318 ----- RESID 46 (E): 4.147 0.199 ----- -1.366 1.997 ----- RESID 47 (V): 9.286 0.738 ----- -1.786 2.019 ----- RESID 48 (K): 0.538 0.283 ----- 0.506 2.630 ----- RESID 49 (L): 0.877 0.451 ----- -0.978 5.358 ----- RESID 50 (A): 1.781 1.548 ----- -1.614 5.275 ----- RESID 51 (F): -4.174 -0.043 ----- 1.151 -0.980 ----- RESID 52 (K): 0.258 0.128 ----- -0.156 0.894 ----- RESID 53 (C): -0.680 -0.044 ----- 0.236 -1.727 ----- RESID 54 (D): 4.388 -0.027 ----- 0.111 -0.681 ----- RESID 55 (G): -0.456 ----- ----- 0.650 ----- ----- RESID 56 (E): 1.617 -0.062 ----- 0.264 1.344 ----- RESID 57 (I): 1.236 -0.035 ----- -0.218 -0.303 ----- RESID 58 (K): 0.544 0.208 ----- -0.492 2.825 ----- RESID 59 (T): -5.336 0.948 ----- -2.054 2.650 ----- RESID 60 (F): -6.007 -0.014 ----- 1.034 3.415 ----- RESID 61 (S): -1.504 0.393 ----- -1.421 0.757 ----- RESID 62 (D): -3.821 0.297 ----- 0.148 2.025 ----- RESID 63 (L): -3.970 -0.364 ----- -0.272 0.125 ----- RESID 64 (Q): 2.384 0.003 ----- 0.221 -0.769 ----- RESID 65 (S): 3.051 0.056 ----- 0.650 -0.346 ----- RESID 66 (L): 1.964 -0.215 ----- 0.884 -0.147 ----- RESID 67 (R): 1.818 -0.233 ----- 0.154 0.009 ----- RESID 68 (K): 1.886 -0.046 ----- 0.205 0.290 ----- RESID 69 (F): 2.462 0.023 ----- 0.629 1.047 ----- RESID 70 (A): 0.386 -0.205 ----- -0.341 0.653 ----- RESID 71 (S): -3.611 -0.211 ----- -0.988 0.143 ----- RESID 72 (Q): 1.371 -0.045 ----- -0.227 0.413 ----- RESID 73 (K): -0.808 0.269 ----- -1.558 0.304 ----- RESID 74 (S): ----- ----- ----- 0.119 -0.590 ----- RESID 75 (S): -1.812 -0.014 ----- -1.333 -0.445 ----- RESID 76 (M): -1.161 -0.066 ----- -0.986 2.774 ----- RESID 77 (K): 0.641 -0.364 ----- 0.677 0.260 ----- RESID 78 (E): -0.117 -0.063 ----- -0.247 0.016 ----- RESID 79 (L): -0.071 -0.152 ----- -0.479 0.445 ----- RESID 80 (L): -3.301 0.063 ----- -2.149 1.060 ----- RESID 81 (K): 2.193 -0.338 ----- 0.603 0.789 ----- RESID 82 (D): -1.011 0.253 ----- -1.526 0.157 ----- RESID 83 (V): -2.843 0.069 ----- -1.497 -0.759 ----- RESID 84 (L): 0.067 -0.206 ----- -0.122 0.011 ----- RESID 85 (P): ----- -0.077 ----- -0.107 0.269 ----- RESID 86 (Q): -1.247 -0.318 ----- 1.256 -0.275 ----- RESID 87 (K): 4.092 -0.118 ----- -0.270 0.323 ----- DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 78 Average Difference: 0.236 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 83 Average Difference: -0.049 +/- 0.387 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: 1.447 ppm Count: 85 Average Difference: 0.013 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.866 ppm Count: 83 Average Difference: -0.746 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm