For BMRB entry 18111: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 123.101 5.599 RESID 27 (L): HA 5.058 5.058 4.197 0.861 RESID 27 (L): C 177.649 177.649 175.732 1.917 RESID 27 (L): CA 52.539 52.539 54.849 -2.310 RESID 27 (L): H 8.701 8.701 7.811 0.890 RESID 28 (A): N 124.154 124.154 126.385 -2.231 RESID 28 (A): HA 4.040 4.040 4.112 -0.072 RESID 28 (A): C 179.462 179.462 177.305 2.157 RESID 28 (A): CA 51.966 51.966 52.938 -0.972 RESID 28 (A): CB 18.040 18.040 19.465 -1.425 RESID 28 (A): H 9.243 9.243 8.175 1.068 RESID 29 (E): N 126.521 126.521 119.372 7.149 RESID 29 (E): HA 3.936 3.936 4.510 -0.574 RESID 29 (E): C 175.569 175.569 176.351 -0.782 RESID 29 (E): CA 57.320 57.320 56.768 0.552 RESID 29 (E): CB 30.056 30.056 28.116 1.940 RESID 29 (E): H 8.342 8.342 8.740 -0.398 RESID 30 (I): N 107.034 107.034 123.556 -16.522 RESID 30 (I): HA 4.387 4.387 4.064 0.323 RESID 30 (I): C 172.899 172.899 175.788 -2.889 RESID 30 (I): CA 58.682 58.682 62.825 -4.144 RESID 30 (I): CB 42.956 42.956 38.998 3.958 RESID 30 (I): H 6.701 6.701 8.496 -1.795 RESID 31 (S): N 112.862 112.862 107.420 5.442 RESID 31 (S): HA 4.766 4.766 4.734 0.032 RESID 31 (S): C 174.795 174.795 171.912 2.883 RESID 31 (S): CA 56.389 56.389 55.549 0.840 RESID 31 (S): CB 64.006 64.006 66.933 -2.927 RESID 31 (S): H 7.887 7.887 7.748 0.139 RESID 32 (G): N 110.064 110.064 105.894 4.170 RESID 32 (G): HA 4.598 4.598 4.985 -0.387 RESID 32 (G): C 170.516 170.516 174.755 -4.239 RESID 32 (G): CA 45.741 45.741 44.703 1.038 RESID 32 (G): CB 40.988 40.988 40.255 0.733 RESID 32 (G): H 8.575 8.575 8.215 0.360 RESID 33 (I): N 120.398 120.398 119.087 1.311 RESID 33 (I): HA 4.624 4.624 3.894 0.730 RESID 33 (I): C 177.404 177.404 176.193 1.211 RESID 33 (I): CA 59.338 59.338 63.032 -3.695 RESID 33 (I): CB 38.573 38.573 38.339 0.234 RESID 33 (I): H 8.446 8.446 8.494 -0.048 RESID 34 (V): N 131.785 131.785 118.227 13.558 RESID 34 (V): HA 4.700 4.700 4.206 0.494 RESID 34 (V): C 175.243 175.243 173.688 1.555 RESID 34 (V): CA 62.628 62.628 60.752 1.876 RESID 34 (V): CB 32.815 32.815 34.920 -2.105 RESID 34 (V): H 8.993 8.993 7.530 1.463 RESID 35 (S): N 122.774 122.774 117.138 5.636 RESID 35 (S): HA 4.219 4.219 4.343 -0.124 RESID 35 (S): C 170.515 170.515 172.661 -2.146 RESID 35 (S): CA 58.027 58.027 57.349 0.678 RESID 35 (S): CB 65.234 65.234 63.557 1.677 RESID 35 (S): H 9.670 9.670 7.947 1.723 RESID 36 (F): N 115.035 115.035 122.071 -7.036 RESID 36 (F): HA 5.775 5.775 4.693 1.082 RESID 36 (F): C 177.567 177.567 174.444 3.123 RESID 36 (F): CA 55.897 55.897 56.242 -0.345 RESID 36 (F): CB 40.663 40.663 41.770 -1.107 RESID 36 (F): H 8.500 8.500 7.579 0.921 RESID 37 (G): N 110.705 110.705 110.056 0.649 RESID 37 (G): HA 5.473 5.473 4.802 0.671 RESID 37 (G): C 173.960 173.960 173.379 0.581 RESID 37 (G): CA 43.611 43.611 44.206 -0.595 RESID 37 (G): CB 32.225 32.225 31.886 0.339 RESID 37 (G): H 9.179 9.179 8.719 0.460 RESID 38 (K): N 123.737 123.737 125.102 -1.365 RESID 38 (K): HA 4.219 4.219 5.228 -1.009 RESID 38 (K): C 176.364 176.364 174.642 1.722 RESID 38 (K): CA 57.371 57.371 55.193 2.179 RESID 38 (K): CB 32.783 32.783 35.338 -2.555 RESID 38 (K): H 8.716 8.716 9.130 -0.414 RESID 39 (E): N 126.129 126.129 126.507 -0.378 RESID 39 (E): HA 4.568 4.568 4.888 -0.320 RESID 39 (E): C 177.118 177.118 175.559 1.559 RESID 39 (E): CA 56.716 56.716 55.251 1.465 RESID 39 (E): CB 30.571 30.571 30.284 0.287 RESID 39 (E): H 8.582 8.582 9.129 -0.547 RESID 40 (T): N 117.595 117.595 121.645 -4.050 RESID 40 (T): HA 4.543 4.543 4.522 0.021 RESID 40 (T): C 173.063 173.063 171.998 1.065 RESID 40 (T): CA 61.057 61.057 59.992 1.065 RESID 40 (T): CB 70.968 70.968 71.286 -0.318 RESID 40 (T): H 8.202 8.202 8.905 -0.703 RESID 41 (K): N 120.682 120.682 124.024 -3.342 RESID 41 (K): HA 4.672 4.672 4.840 -0.168 RESID 41 (K): C 176.162 176.162 175.493 0.669 RESID 41 (K): CA 54.311 54.311 54.406 -0.095 RESID 41 (K): CB 41.241 41.241 36.381 4.860 RESID 41 (K): H 9.220 9.220 8.939 0.281 RESID 42 (G): N 115.021 115.021 115.061 -0.040 RESID 42 (G): CA 46.396 46.396 44.197 2.199 RESID 42 (G): H 7.904 7.904 8.946 -1.042 RESID 43 (K): N 121.239 121.239 120.210 1.029 RESID 43 (K): HA 4.719 4.719 4.121 0.598 RESID 43 (K): C 175.095 175.095 175.025 0.070 RESID 43 (K): CA 54.505 54.505 58.683 -4.178 RESID 43 (K): CB 34.748 34.748 32.641 2.107 RESID 43 (K): H 8.323 8.323 8.417 -0.094 RESID 44 (R): N 118.685 118.685 118.140 0.545 RESID 44 (R): HA 4.474 4.474 4.321 0.153 RESID 44 (R): C 174.184 174.184 175.721 -1.537 RESID 44 (R): CA 54.423 54.423 56.288 -1.865 RESID 44 (R): CB 32.619 32.619 30.719 1.900 RESID 44 (R): H 8.936 8.936 7.909 1.027 RESID 45 (R): N 126.346 126.346 121.478 4.868 RESID 45 (R): HA 5.058 5.058 4.504 0.554 RESID 45 (R): C 174.999 174.999 174.902 0.097 RESID 45 (R): CA 54.095 54.095 56.677 -2.582 RESID 45 (R): CB 32.298 32.298 31.473 0.825 RESID 45 (R): H 8.881 8.881 8.037 0.844 RESID 46 (L): N 130.427 130.427 122.479 7.948 RESID 46 (L): HA 4.417 4.417 5.158 -0.741 RESID 46 (L): C 173.593 173.593 175.875 -2.282 RESID 46 (L): CA 55.324 55.324 54.343 0.981 RESID 46 (L): CB 43.775 43.775 44.293 -0.518 RESID 46 (L): H 8.858 8.858 8.692 0.166 RESID 47 (V): N 127.940 127.940 122.126 5.814 RESID 47 (V): HA 4.973 4.973 4.717 0.256 RESID 47 (V): C 175.529 175.529 173.619 1.910 RESID 47 (V): CA 60.811 60.811 60.647 0.165 RESID 47 (V): CB 32.946 32.946 34.687 -1.740 RESID 47 (V): H 8.665 8.665 8.638 0.027 RESID 48 (I): N 124.228 124.228 120.881 3.347 RESID 48 (I): HA 4.606 4.606 4.734 -0.128 RESID 48 (I): C 175.732 175.732 174.676 1.056 RESID 48 (I): CA 60.730 60.730 60.176 0.554 RESID 48 (I): CB 39.745 39.745 40.817 -1.072 RESID 48 (I): H 9.374 9.374 8.578 0.796 RESID 49 (T): N 124.978 124.978 117.854 7.124 RESID 49 (T): HA 4.557 4.557 5.119 -0.562 RESID 49 (T): C 173.572 173.572 171.576 1.996 RESID 49 (T): CA 60.893 60.893 57.930 2.963 RESID 49 (T): CB 69.821 69.821 72.512 -2.691 RESID 49 (T): H 9.018 9.018 9.020 -0.002 RESID 50 (P): HA 4.804 4.804 4.720 0.084 RESID 50 (P): C 177.913 177.913 175.673 2.240 RESID 50 (P): CA 62.777 62.777 61.999 0.778 RESID 50 (P): CB 33.684 33.684 31.656 2.028 RESID 51 (V): N 116.090 116.090 120.807 -4.717 RESID 51 (V): HA 4.200 4.200 4.172 0.028 RESID 51 (V): C 176.323 176.323 174.831 1.492 RESID 51 (V): CA 62.777 62.777 60.167 2.610 RESID 51 (V): CB 31.390 31.390 32.872 -1.482 RESID 51 (V): H 8.584 8.584 8.658 -0.074 RESID 52 (D): N 118.508 118.508 125.714 -7.206 RESID 52 (D): HA 4.596 4.596 4.973 -0.377 RESID 52 (D): C 177.240 177.240 175.180 2.060 RESID 52 (D): CA 53.358 53.358 52.688 0.671 RESID 52 (D): CB 40.826 40.826 41.666 -0.841 RESID 52 (D): H 7.756 7.756 8.857 -1.101 RESID 53 (G): N 107.578 107.578 112.941 -5.363 RESID 53 (G): HA 4.599 4.599 4.852 -0.253 RESID 53 (G): C 174.652 174.652 173.056 1.596 RESID 53 (G): CA 45.577 45.577 44.150 1.427 RESID 53 (G): CB 22.478 22.478 21.550 0.928 RESID 53 (G): H 7.819 7.819 8.802 -0.983 RESID 54 (S): N 115.662 115.662 113.772 1.890 RESID 54 (S): HA 4.426 4.426 4.826 -0.400 RESID 54 (S): C 172.696 172.696 175.164 -2.468 RESID 54 (S): CA 59.010 59.010 59.262 -0.252 RESID 54 (S): CB 63.596 63.596 64.486 -0.890 RESID 54 (S): H 7.827 7.827 8.930 -1.103 RESID 55 (D): N 119.004 119.004 121.237 -2.233 RESID 55 (D): HA 4.806 4.806 4.500 0.306 RESID 55 (D): C 174.102 174.102 176.701 -2.599 RESID 55 (D): CA 53.849 53.849 53.239 0.610 RESID 55 (D): CB 40.335 40.335 42.769 -2.434 RESID 55 (D): H 8.114 8.114 8.578 -0.464 RESID 56 (P): N 123.263 123.263 125.250 -1.987 RESID 56 (P): HA 4.634 4.634 3.781 0.853 RESID 56 (P): C 175.692 175.692 179.044 -3.352 RESID 56 (P): CA 62.941 62.941 67.448 -4.507 RESID 56 (P): CB 32.455 32.455 30.910 1.545 RESID 56 (P): H 8.869 8.869 8.765 0.104 RESID 57 (Y): N 124.973 124.973 118.466 6.507 RESID 57 (Y): HA 4.587 4.587 4.170 0.417 RESID 57 (Y): C 173.450 173.450 177.839 -4.389 RESID 57 (Y): CA 57.863 57.863 61.506 -3.643 RESID 57 (Y): CB 41.727 41.727 38.047 3.680 RESID 57 (Y): H 8.639 8.639 8.312 0.327 RESID 58 (E): N 124.075 124.075 119.596 4.479 RESID 58 (E): HA 5.699 5.699 4.144 1.555 RESID 58 (E): C 173.980 173.980 178.542 -4.562 RESID 58 (E): CA 53.686 53.686 59.403 -5.717 RESID 58 (E): CB 34.257 34.257 29.483 4.774 RESID 58 (E): H 6.719 6.719 8.358 -1.639 RESID 59 (E): N 115.961 115.961 119.046 -3.085 RESID 59 (E): HA 4.917 4.917 3.985 0.932 RESID 59 (E): C 174.143 174.143 178.263 -4.120 RESID 59 (E): CA 55.488 55.488 59.245 -3.757 RESID 59 (E): CB 34.667 34.667 28.604 6.063 RESID 59 (E): H 8.854 8.854 7.908 0.946 RESID 60 (M): N 117.652 117.652 118.124 -0.472 RESID 60 (M): HA 4.973 4.973 4.014 0.959 RESID 60 (M): C 175.305 175.305 178.205 -2.900 RESID 60 (M): CA 53.849 53.849 58.330 -4.481 RESID 60 (M): CB 34.830 34.830 32.062 2.768 RESID 60 (M): H 8.938 8.938 8.265 0.673 RESID 61 (I): N 118.458 118.458 119.564 -1.106 RESID 61 (I): HA 4.493 4.493 3.719 0.774 RESID 61 (I): C 179.326 179.326 179.179 0.147 RESID 61 (I): CA 54.500 54.500 64.726 -10.226 RESID 61 (I): CB 32.420 32.420 37.830 -5.410 RESID 61 (I): H 8.942 8.942 8.029 0.913 RESID 62 (P): N 119.807 119.807 120.182 -0.375 RESID 62 (P): HA 4.326 4.326 4.171 0.155 RESID 62 (P): C 178.789 178.789 180.034 -1.245 RESID 62 (P): CA 63.351 63.351 66.162 -2.811 RESID 62 (P): CB 42.217 42.217 41.529 0.688 RESID 62 (P): H 8.627 8.627 7.740 0.887 RESID 63 (K): N 122.363 122.363 119.044 3.319 RESID 63 (K): HA 3.794 3.794 4.132 -0.338 RESID 63 (K): C 175.284 175.284 178.373 -3.089 RESID 63 (K): CA 58.928 58.928 59.526 -0.598 RESID 63 (K): CB 31.882 31.882 31.506 0.376 RESID 63 (K): H 8.629 8.629 8.593 0.036 RESID 64 (W): N 110.966 110.966 119.871 -8.905 RESID 64 (W): HA 4.558 4.558 4.559 -0.001 RESID 64 (W): C 177.281 177.281 178.334 -1.053 RESID 64 (W): CA 55.979 55.979 59.609 -3.630 RESID 64 (W): CB 28.524 28.524 30.037 -1.512 RESID 64 (W): H 6.689 6.689 7.353 -0.664 RESID 65 (R): N 120.429 120.429 119.944 0.485 RESID 65 (R): HA 4.172 4.172 4.126 0.046 RESID 65 (R): C 176.059 176.059 178.429 -2.370 RESID 65 (R): CA 55.324 55.324 59.822 -4.498 RESID 65 (R): CB 28.520 28.520 30.644 -2.124 RESID 65 (R): H 6.450 6.450 8.907 -2.457 RESID 66 (Q): N 125.132 125.132 117.787 7.345 RESID 66 (Q): HA 4.285 4.285 4.200 0.085 RESID 66 (Q): C 176.283 176.283 176.922 -0.639 RESID 66 (Q): CA 55.651 55.651 57.796 -2.145 RESID 66 (Q): CB 28.933 28.933 28.629 0.304 RESID 66 (Q): H 9.430 9.430 8.252 1.178 RESID 67 (L): N 127.081 127.081 117.613 9.468 RESID 67 (L): HA 4.973 4.973 4.345 0.628 RESID 67 (L): C 177.179 177.179 178.655 -1.476 RESID 67 (L): CA 53.686 53.686 57.653 -3.967 RESID 67 (L): CB 43.939 43.939 43.493 0.445 RESID 67 (L): H 8.971 8.971 7.672 1.299 RESID 68 (N): N 118.458 118.458 117.661 0.797 RESID 68 (N): HA 4.775 4.775 5.135 -0.360 RESID 68 (N): C 174.265 174.265 175.325 -1.060 RESID 68 (N): CA 52.950 52.950 56.468 -3.518 RESID 68 (N): CB 39.499 39.499 36.310 3.189 RESID 68 (N): H 8.898 8.898 8.533 0.365 RESID 69 (V): HA 4.813 4.813 4.029 0.784 RESID 69 (V): C 173.389 173.389 175.563 -2.174 RESID 69 (V): CA 58.272 58.272 63.743 -5.471 RESID 69 (V): CB 34.912 34.912 30.665 4.247 RESID 70 (F): N 118.947 118.947 116.510 2.437 RESID 70 (F): HA 4.898 4.898 4.685 0.213 RESID 70 (F): C 174.591 174.591 176.084 -1.493 RESID 70 (F): CA 55.569 55.569 57.787 -2.218 RESID 70 (F): CB 41.727 41.727 39.396 2.331 RESID 70 (F): H 8.261 8.261 7.803 0.458 RESID 71 (E): N 119.246 119.246 117.843 1.403 RESID 71 (E): HA 3.775 3.775 3.867 -0.092 RESID 71 (E): C 177.200 177.200 175.800 1.400 RESID 71 (E): CA 58.424 58.424 56.256 2.168 RESID 71 (E): H 8.706 8.706 7.701 1.005 RESID 72 (G): N 114.762 114.762 109.768 4.994 RESID 72 (G): HA 4.924 4.924 4.606 0.318 RESID 72 (G): C 174.204 174.204 173.396 0.808 RESID 72 (G): CA 44.922 44.922 45.049 -0.127 RESID 72 (G): CB 42.000 42.000 40.315 1.685 RESID 72 (G): H 9.345 9.345 7.612 1.733 RESID 73 (E): N 121.519 121.519 124.007 -2.488 RESID 73 (E): HA 4.190 4.190 4.734 -0.544 RESID 73 (E): C 174.836 174.836 175.634 -0.798 RESID 73 (E): CA 56.880 56.880 54.311 2.569 RESID 73 (E): CB 30.899 30.899 32.095 -1.196 RESID 73 (E): H 7.866 7.866 8.478 -0.612 RESID 74 (R): N 122.680 122.680 123.607 -0.927 RESID 74 (R): HA 4.870 4.870 4.057 0.813 RESID 74 (R): C 176.222 176.222 175.963 0.259 RESID 74 (R): CA 55.488 55.488 56.916 -1.428 RESID 74 (R): CB 31.145 31.145 30.294 0.851 RESID 74 (R): H 8.446 8.446 8.875 -0.429 RESID 75 (V): N 118.810 118.810 125.706 -6.896 RESID 75 (V): HA 4.738 4.738 4.203 0.535 RESID 75 (V): C 174.877 174.877 176.033 -1.156 RESID 75 (V): CA 58.846 58.846 63.817 -4.971 RESID 75 (V): CB 35.076 35.076 32.815 2.261 RESID 75 (V): H 9.151 9.151 8.856 0.295 RESID 76 (E): N 123.487 123.487 120.113 3.374 RESID 76 (E): HA 4.615 4.615 4.581 0.034 RESID 76 (E): C 175.631 175.631 173.851 1.780 RESID 76 (E): CA 53.112 53.112 56.315 -3.203 RESID 76 (E): CB 31.390 31.390 33.021 -1.631 RESID 76 (E): H 8.787 8.787 7.788 0.999 RESID 77 (R): N 122.407 122.407 119.301 3.106 RESID 77 (R): HA 3.351 3.351 5.305 -1.954 RESID 77 (R): C 177.220 177.220 174.793 2.427 RESID 77 (R): CA 57.693 57.693 53.718 3.974 RESID 77 (R): CB 29.342 29.342 33.970 -4.628 RESID 77 (R): H 8.160 8.160 8.471 -0.311 RESID 78 (G): N 116.273 116.273 110.881 5.392 RESID 78 (G): C 173.715 173.715 172.599 1.116 RESID 78 (G): CA 44.840 44.840 42.240 2.599 RESID 78 (G): CB 31.660 31.660 32.949 -1.289 RESID 78 (G): H 9.194 9.194 9.099 0.095 RESID 79 (D): HA 4.540 4.540 4.845 -0.305 RESID 79 (D): C 176.099 176.099 175.148 0.951 RESID 79 (D): CA 54.669 54.669 54.215 0.454 RESID 79 (D): CB 40.826 40.826 41.392 -0.566 RESID 80 (V): N 120.501 120.501 126.673 -6.172 RESID 80 (V): HA 3.800 3.800 4.369 -0.569 RESID 80 (V): C 175.957 175.957 175.939 0.018 RESID 80 (V): CA 64.255 64.255 60.077 4.178 RESID 80 (V): CB 31.533 31.533 32.004 -0.471 RESID 80 (V): H 8.658 8.658 8.412 0.246 RESID 81 (I): N 128.523 128.523 126.023 2.500 RESID 81 (I): HA 4.228 4.228 3.851 0.377 RESID 81 (I): C 175.957 175.957 175.198 0.759 RESID 81 (I): CA 61.785 61.785 62.645 -0.860 RESID 81 (I): CB 37.300 37.300 38.531 -1.231 RESID 81 (I): H 8.905 8.905 8.446 0.459 RESID 82 (S): N 112.225 112.225 112.554 -0.329 RESID 82 (S): HA 4.851 4.851 4.290 0.561 RESID 82 (S): C 173.959 173.959 172.691 1.268 RESID 82 (S): CA 57.289 57.289 57.475 -0.186 RESID 82 (S): CB 64.825 64.825 62.065 2.760 RESID 82 (S): H 7.671 7.671 8.283 -0.612 RESID 83 (D): HA 4.521 4.521 4.531 -0.010 RESID 83 (D): C 175.427 175.427 174.918 0.509 RESID 83 (D): CA 55.078 55.078 54.782 0.296 RESID 83 (D): CB 41.727 41.727 40.978 0.749 N HA C CA CB H RESID 28 (A): -2.231 -0.072 2.157 -0.972 -1.425 1.068 RESID 29 (E): 7.149 -0.574 -0.782 0.552 1.940 -0.398 RESID 30 (I): -16.522 0.323 -2.889 -4.144 3.958 -1.795 RESID 31 (S): 5.442 0.032 2.883 0.840 -2.927 0.139 RESID 32 (G): 4.170 -0.387 -4.239 1.038 0.733 0.360 RESID 33 (I): 1.311 0.730 1.211 -3.695 0.234 -0.048 RESID 34 (V): 13.558 0.494 1.555 1.876 -2.105 1.463 RESID 35 (S): 5.636 -0.124 -2.146 0.678 1.677 1.723 RESID 36 (F): -7.036 1.082 3.123 -0.345 -1.107 0.921 RESID 37 (G): 0.649 0.671 0.581 -0.595 0.339 0.460 RESID 38 (K): -1.365 -1.009 1.722 2.179 -2.555 -0.414 RESID 39 (E): -0.378 -0.320 1.559 1.465 0.287 -0.547 RESID 40 (T): -4.050 0.021 1.065 1.065 -0.318 -0.703 RESID 41 (K): -3.342 -0.168 0.669 -0.095 4.860 0.281 RESID 42 (G): -0.040 ----- ----- 2.199 ----- -1.042 RESID 43 (K): 1.029 0.598 0.070 -4.178 2.107 -0.094 RESID 44 (R): 0.545 0.153 -1.537 -1.865 1.900 1.027 RESID 45 (R): 4.868 0.554 0.097 -2.582 0.825 0.844 RESID 46 (L): 7.948 -0.741 -2.282 0.981 -0.518 0.166 RESID 47 (V): 5.814 0.256 1.910 0.165 -1.740 0.027 RESID 48 (I): 3.347 -0.128 1.056 0.554 -1.072 0.796 RESID 49 (T): 7.124 -0.562 1.996 2.963 -2.691 -0.002 RESID 50 (P): ----- 0.084 2.240 0.778 2.028 ----- RESID 51 (V): -4.717 0.028 1.492 2.610 -1.482 -0.074 RESID 52 (D): -7.206 -0.377 2.060 0.671 -0.841 -1.101 RESID 53 (G): -5.363 -0.253 1.596 1.427 0.928 -0.983 RESID 54 (S): 1.890 -0.400 -2.468 -0.252 -0.890 -1.103 RESID 55 (D): -2.233 0.306 -2.599 0.610 -2.434 -0.464 RESID 56 (P): -1.987 0.853 -3.352 -4.507 1.545 0.104 RESID 57 (Y): 6.507 0.417 -4.389 -3.643 3.680 0.327 RESID 58 (E): 4.479 1.555 -4.562 -5.717 4.774 -1.639 RESID 59 (E): -3.085 0.932 -4.120 -3.757 6.063 0.946 RESID 60 (M): -0.472 0.959 -2.900 -4.481 2.768 0.673 RESID 61 (I): -1.106 0.774 0.147 -10.226 -5.410 0.913 RESID 62 (P): -0.375 0.155 -1.245 -2.811 0.688 0.887 RESID 63 (K): 3.319 -0.338 -3.089 -0.598 0.376 0.036 RESID 64 (W): -8.905 -0.001 -1.053 -3.630 -1.512 -0.664 RESID 65 (R): 0.485 0.046 -2.370 -4.498 -2.124 -2.457 RESID 66 (Q): 7.345 0.085 -0.639 -2.145 0.304 1.178 RESID 67 (L): 9.468 0.628 -1.476 -3.967 0.445 1.299 RESID 68 (N): 0.797 -0.360 -1.060 -3.518 3.189 0.365 RESID 69 (V): ----- 0.784 -2.174 -5.471 4.247 ----- RESID 70 (F): 2.437 0.213 -1.493 -2.218 2.331 0.458 RESID 71 (E): 1.403 -0.092 1.400 2.168 ----- 1.005 RESID 72 (G): 4.994 0.318 0.808 -0.127 1.685 1.733 RESID 73 (E): -2.488 -0.544 -0.798 2.569 -1.196 -0.612 RESID 74 (R): -0.927 0.813 0.259 -1.428 0.851 -0.429 RESID 75 (V): -6.896 0.535 -1.156 -4.971 2.261 0.295 RESID 76 (E): 3.374 0.034 1.780 -3.203 -1.631 0.999 RESID 77 (R): 3.106 -1.954 2.427 3.974 -4.628 -0.311 RESID 78 (G): 5.392 ----- 1.116 2.599 -1.289 0.095 RESID 79 (D): ----- -0.305 0.951 0.454 -0.566 ----- RESID 80 (V): -6.172 -0.569 0.018 4.178 -0.471 0.246 RESID 81 (I): 2.500 0.377 0.759 -0.860 -1.231 0.459 RESID 82 (S): -0.329 0.561 1.268 -0.186 2.760 -0.612 RESID 83 (D): ----- -0.010 0.509 0.296 0.749 ----- DATA CS_STAT_INFO N RMS: 4.651 ppm Count: 102 Average Difference: -0.181 +/- 4.670 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 116 Average Difference: -0.072 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.654 ppm Count: 100 Average Difference: 0.149 +/- 1.655 ppm DATA CS_STAT_INFO CA RMS: 2.275 ppm Count: 113 Average Difference: 0.490 +/- 2.231 ppm DATA CS_STAT_INFO CB RMS: 1.936 ppm Count: 100 Average Difference: -0.195 +/- 1.936 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 102 Average Difference: -0.077 +/- 0.743 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 129.678 -0.978 RESID 27 (L): HA 5.058 5.058 3.864 1.194 RESID 27 (L): C 177.649 177.649 176.867 0.782 RESID 27 (L): CA 52.539 52.539 55.250 -2.711 RESID 27 (L): H 8.701 8.701 8.539 0.162 RESID 28 (A): N 124.154 124.154 125.128 -0.974 RESID 28 (A): HA 4.040 4.040 4.103 -0.063 RESID 28 (A): C 179.462 179.462 177.499 1.963 RESID 28 (A): CA 51.966 51.966 53.664 -1.698 RESID 28 (A): CB 18.040 18.040 19.195 -1.155 RESID 28 (A): H 9.243 9.243 7.617 1.626 RESID 29 (E): N 126.521 126.521 119.835 6.686 RESID 29 (E): HA 3.936 3.936 4.118 -0.182 RESID 29 (E): C 175.569 175.569 176.148 -0.579 RESID 29 (E): CA 57.320 57.320 56.383 0.937 RESID 29 (E): CB 30.056 30.056 29.554 0.502 RESID 29 (E): H 8.342 8.342 7.692 0.650 RESID 30 (I): N 107.034 107.034 123.455 -16.421 RESID 30 (I): HA 4.387 4.387 4.232 0.155 RESID 30 (I): C 172.899 172.899 175.757 -2.858 RESID 30 (I): CA 58.682 58.682 60.145 -1.464 RESID 30 (I): CB 42.956 42.956 39.050 3.906 RESID 30 (I): H 6.701 6.701 7.974 -1.273 RESID 31 (S): N 112.862 112.862 112.730 0.132 RESID 31 (S): HA 4.766 4.766 4.504 0.262 RESID 31 (S): C 174.795 174.795 173.417 1.378 RESID 31 (S): CA 56.389 56.389 58.080 -1.691 RESID 31 (S): CB 64.006 64.006 65.025 -1.019 RESID 31 (S): H 7.887 7.887 8.021 -0.134 RESID 32 (G): N 110.064 110.064 105.517 4.547 RESID 32 (G): HA 4.598 4.598 4.623 -0.025 RESID 32 (G): C 170.516 170.516 174.484 -3.968 RESID 32 (G): CA 45.741 45.741 44.875 0.866 RESID 32 (G): CB 40.988 40.988 40.369 0.619 RESID 32 (G): H 8.575 8.575 8.324 0.251 RESID 33 (I): N 120.398 120.398 118.101 2.297 RESID 33 (I): HA 4.624 4.624 3.870 0.754 RESID 33 (I): C 177.404 177.404 176.190 1.214 RESID 33 (I): CA 59.338 59.338 62.670 -3.332 RESID 33 (I): CB 38.573 38.573 38.287 0.286 RESID 33 (I): H 8.446 8.446 8.616 -0.170 RESID 34 (V): N 131.785 131.785 118.595 13.190 RESID 34 (V): HA 4.700 4.700 4.349 0.351 RESID 34 (V): C 175.243 175.243 173.314 1.929 RESID 34 (V): CA 62.628 62.628 60.519 2.109 RESID 34 (V): CB 32.815 32.815 35.208 -2.393 RESID 34 (V): H 8.993 8.993 7.611 1.382 RESID 35 (S): N 122.774 122.774 114.278 8.496 RESID 35 (S): HA 4.219 4.219 4.446 -0.227 RESID 35 (S): C 170.515 170.515 171.871 -1.356 RESID 35 (S): CA 58.027 58.027 56.729 1.298 RESID 35 (S): CB 65.234 65.234 65.387 -0.153 RESID 35 (S): H 9.670 9.670 7.905 1.765 RESID 36 (F): N 115.035 115.035 119.623 -4.588 RESID 36 (F): HA 5.775 5.775 4.693 1.082 RESID 36 (F): C 177.567 177.567 174.178 3.389 RESID 36 (F): CA 55.897 55.897 56.632 -0.735 RESID 36 (F): CB 40.663 40.663 43.127 -2.464 RESID 36 (F): H 8.500 8.500 8.126 0.374 RESID 37 (G): N 110.705 110.705 110.552 0.153 RESID 37 (G): HA 5.473 5.473 5.020 0.453 RESID 37 (G): C 173.960 173.960 173.796 0.164 RESID 37 (G): CA 43.611 43.611 43.967 -0.356 RESID 37 (G): CB 32.225 32.225 30.900 1.325 RESID 37 (G): H 9.179 9.179 8.697 0.482 RESID 38 (K): N 123.737 123.737 127.365 -3.628 RESID 38 (K): HA 4.219 4.219 5.200 -0.981 RESID 38 (K): C 176.364 176.364 175.132 1.232 RESID 38 (K): CA 57.371 57.371 54.792 2.579 RESID 38 (K): CB 32.783 32.783 33.957 -1.174 RESID 38 (K): H 8.716 8.716 9.521 -0.805 RESID 39 (E): N 126.129 126.129 127.626 -1.497 RESID 39 (E): HA 4.568 4.568 4.907 -0.339 RESID 39 (E): C 177.118 177.118 175.655 1.463 RESID 39 (E): CA 56.716 56.716 55.210 1.506 RESID 39 (E): CB 30.571 30.571 29.926 0.645 RESID 39 (E): H 8.582 8.582 8.656 -0.074 RESID 40 (T): N 117.595 117.595 123.579 -5.984 RESID 40 (T): HA 4.543 4.543 4.467 0.076 RESID 40 (T): C 173.063 173.063 172.434 0.629 RESID 40 (T): CA 61.057 61.057 61.092 -0.035 RESID 40 (T): CB 70.968 70.968 70.349 0.619 RESID 40 (T): H 8.202 8.202 9.210 -1.008 RESID 41 (K): N 120.682 120.682 126.329 -5.647 RESID 41 (K): HA 4.672 4.672 4.506 0.166 RESID 41 (K): C 176.162 176.162 174.731 1.431 RESID 41 (K): CA 54.311 54.311 55.504 -1.192 RESID 41 (K): CB 41.241 41.241 35.395 5.846 RESID 41 (K): H 9.220 9.220 8.701 0.519 RESID 42 (G): N 115.021 115.021 113.001 2.020 RESID 42 (G): CA 46.396 46.396 43.935 2.461 RESID 42 (G): H 7.904 7.904 8.594 -0.690 RESID 43 (K): N 121.239 121.239 123.233 -1.994 RESID 43 (K): HA 4.719 4.719 4.049 0.670 RESID 43 (K): C 175.095 175.095 175.500 -0.405 RESID 43 (K): CA 54.505 54.505 59.249 -4.744 RESID 43 (K): CB 34.748 34.748 32.534 2.214 RESID 43 (K): H 8.323 8.323 8.676 -0.353 RESID 44 (R): N 118.685 118.685 122.016 -3.331 RESID 44 (R): HA 4.474 4.474 4.072 0.402 RESID 44 (R): C 174.184 174.184 175.641 -1.457 RESID 44 (R): CA 54.423 54.423 57.080 -2.657 RESID 44 (R): CB 32.619 32.619 30.937 1.682 RESID 44 (R): H 8.936 8.936 8.273 0.663 RESID 45 (R): N 126.346 126.346 117.245 9.101 RESID 45 (R): HA 5.058 5.058 4.591 0.467 RESID 45 (R): C 174.999 174.999 174.530 0.469 RESID 45 (R): CA 54.095 54.095 55.725 -1.630 RESID 45 (R): CB 32.298 32.298 33.905 -1.607 RESID 45 (R): H 8.881 8.881 8.106 0.775 RESID 46 (L): N 130.427 130.427 122.872 7.555 RESID 46 (L): HA 4.417 4.417 4.948 -0.531 RESID 46 (L): C 173.593 173.593 175.556 -1.963 RESID 46 (L): CA 55.324 55.324 54.480 0.844 RESID 46 (L): CB 43.775 43.775 43.525 0.250 RESID 46 (L): H 8.858 8.858 8.674 0.184 RESID 47 (V): N 127.940 127.940 121.726 6.214 RESID 47 (V): HA 4.973 4.973 4.538 0.435 RESID 47 (V): C 175.529 175.529 173.308 2.221 RESID 47 (V): CA 60.811 60.811 60.729 0.082 RESID 47 (V): CB 32.946 32.946 34.262 -1.316 RESID 47 (V): H 8.665 8.665 8.516 0.149 RESID 48 (I): N 124.228 124.228 122.631 1.597 RESID 48 (I): HA 4.606 4.606 4.571 0.035 RESID 48 (I): C 175.732 175.732 174.521 1.211 RESID 48 (I): CA 60.730 60.730 59.971 0.759 RESID 48 (I): CB 39.745 39.745 39.880 -0.135 RESID 48 (I): H 9.374 9.374 8.558 0.816 RESID 49 (T): N 124.978 124.978 122.047 2.931 RESID 49 (T): HA 4.557 4.557 5.148 -0.591 RESID 49 (T): C 173.572 173.572 171.972 1.600 RESID 49 (T): CA 60.893 60.893 58.263 2.630 RESID 49 (T): CB 69.821 69.821 72.516 -2.695 RESID 49 (T): H 9.018 9.018 9.218 -0.200 RESID 50 (P): HA 4.804 4.804 5.070 -0.266 RESID 50 (P): C 177.913 177.913 176.148 1.765 RESID 50 (P): CA 62.777 62.777 62.285 0.492 RESID 50 (P): CB 33.684 33.684 31.815 1.869 RESID 51 (V): N 116.090 116.090 120.693 -4.603 RESID 51 (V): HA 4.200 4.200 4.457 -0.257 RESID 51 (V): C 176.323 176.323 175.319 1.004 RESID 51 (V): CA 62.777 62.777 60.350 2.427 RESID 51 (V): CB 31.390 31.390 32.544 -1.154 RESID 51 (V): H 8.584 8.584 8.130 0.454 RESID 52 (D): N 118.508 118.508 127.061 -8.553 RESID 52 (D): HA 4.596 4.596 4.839 -0.243 RESID 52 (D): C 177.240 177.240 175.191 2.049 RESID 52 (D): CA 53.358 53.358 53.605 -0.247 RESID 52 (D): CB 40.826 40.826 41.047 -0.221 RESID 52 (D): H 7.756 7.756 9.067 -1.311 RESID 53 (G): N 107.578 107.578 113.568 -5.990 RESID 53 (G): HA 4.599 4.599 4.689 -0.090 RESID 53 (G): C 174.652 174.652 173.565 1.087 RESID 53 (G): CA 45.577 45.577 44.509 1.068 RESID 53 (G): CB 22.478 22.478 21.590 0.888 RESID 53 (G): H 7.819 7.819 8.328 -0.509 RESID 54 (S): N 115.662 115.662 112.732 2.930 RESID 54 (S): HA 4.426 4.426 4.351 0.075 RESID 54 (S): C 172.696 172.696 174.934 -2.238 RESID 54 (S): CA 59.010 59.010 60.528 -1.518 RESID 54 (S): CB 63.596 63.596 63.798 -0.202 RESID 54 (S): H 7.827 7.827 8.544 -0.717 RESID 55 (D): N 119.004 119.004 114.008 4.996 RESID 55 (D): HA 4.806 4.806 4.737 0.069 RESID 55 (D): C 174.102 174.102 176.743 -2.641 RESID 55 (D): CA 53.849 53.849 51.559 2.290 RESID 55 (D): CB 40.335 40.335 43.833 -3.498 RESID 55 (D): H 8.114 8.114 7.674 0.440 RESID 56 (P): N 123.263 123.263 122.775 0.488 RESID 56 (P): HA 4.634 4.634 4.117 0.517 RESID 56 (P): C 175.692 175.692 178.847 -3.155 RESID 56 (P): CA 62.941 62.941 66.800 -3.859 RESID 56 (P): CB 32.455 32.455 30.941 1.514 RESID 56 (P): H 8.869 8.869 8.834 0.035 RESID 57 (Y): N 124.973 124.973 117.869 7.104 RESID 57 (Y): HA 4.587 4.587 4.136 0.451 RESID 57 (Y): C 173.450 173.450 178.559 -5.109 RESID 57 (Y): CA 57.863 57.863 62.001 -4.138 RESID 57 (Y): CB 41.727 41.727 37.822 3.905 RESID 57 (Y): H 8.639 8.639 8.446 0.193 RESID 58 (E): N 124.075 124.075 120.140 3.935 RESID 58 (E): HA 5.699 5.699 3.994 1.705 RESID 58 (E): C 173.980 173.980 178.374 -4.394 RESID 58 (E): CA 53.686 53.686 59.020 -5.334 RESID 58 (E): CB 34.257 34.257 29.519 4.738 RESID 58 (E): H 6.719 6.719 7.506 -0.787 RESID 59 (E): N 115.961 115.961 119.318 -3.357 RESID 59 (E): HA 4.917 4.917 3.836 1.081 RESID 59 (E): C 174.143 174.143 178.323 -4.180 RESID 59 (E): CA 55.488 55.488 59.304 -3.816 RESID 59 (E): CB 34.667 34.667 28.109 6.558 RESID 59 (E): H 8.854 8.854 7.817 1.037 RESID 60 (M): N 117.652 117.652 117.741 -0.089 RESID 60 (M): HA 4.973 4.973 4.034 0.939 RESID 60 (M): C 175.305 175.305 178.308 -3.003 RESID 60 (M): CA 53.849 53.849 58.650 -4.801 RESID 60 (M): CB 34.830 34.830 32.357 2.473 RESID 60 (M): H 8.938 8.938 8.361 0.577 RESID 61 (I): N 118.458 118.458 119.262 -0.804 RESID 61 (I): HA 4.493 4.493 3.920 0.574 RESID 61 (I): C 179.326 179.326 179.305 0.021 RESID 61 (I): CA 54.500 54.500 64.259 -9.759 RESID 61 (I): CB 32.420 32.420 38.011 -5.591 RESID 61 (I): H 8.942 8.942 7.518 1.424 RESID 62 (P): N 119.807 119.807 120.887 -1.080 RESID 62 (P): HA 4.326 4.326 4.177 0.149 RESID 62 (P): C 178.789 178.789 179.690 -0.901 RESID 62 (P): CA 63.351 63.351 66.138 -2.787 RESID 62 (P): CB 42.217 42.217 41.573 0.644 RESID 62 (P): H 8.627 8.627 8.545 0.082 RESID 63 (K): N 122.363 122.363 118.296 4.067 RESID 63 (K): HA 3.794 3.794 4.115 -0.321 RESID 63 (K): C 175.284 175.284 177.769 -2.485 RESID 63 (K): CA 58.928 58.928 59.401 -0.473 RESID 63 (K): CB 31.882 31.882 31.679 0.203 RESID 63 (K): H 8.629 8.629 8.486 0.143 RESID 64 (W): N 110.966 110.966 119.785 -8.819 RESID 64 (W): HA 4.558 4.558 4.559 -0.001 RESID 64 (W): C 177.281 177.281 178.138 -0.857 RESID 64 (W): CA 55.979 55.979 59.564 -3.585 RESID 64 (W): CB 28.524 28.524 30.144 -1.620 RESID 64 (W): H 6.689 6.689 7.469 -0.780 RESID 65 (R): N 120.429 120.429 119.757 0.672 RESID 65 (R): HA 4.172 4.172 4.185 -0.013 RESID 65 (R): C 176.059 176.059 178.396 -2.337 RESID 65 (R): CA 55.324 55.324 59.466 -4.142 RESID 65 (R): CB 28.520 28.520 30.817 -2.296 RESID 65 (R): H 6.450 6.450 8.693 -2.243 RESID 66 (Q): N 125.132 125.132 117.311 7.821 RESID 66 (Q): HA 4.285 4.285 4.197 0.088 RESID 66 (Q): C 176.283 176.283 176.890 -0.607 RESID 66 (Q): CA 55.651 55.651 58.266 -2.615 RESID 66 (Q): CB 28.933 28.933 29.398 -0.465 RESID 66 (Q): H 9.430 9.430 8.523 0.907 RESID 67 (L): N 127.081 127.081 117.141 9.940 RESID 67 (L): HA 4.973 4.973 4.287 0.686 RESID 67 (L): C 177.179 177.179 178.883 -1.704 RESID 67 (L): CA 53.686 53.686 57.544 -3.858 RESID 67 (L): CB 43.939 43.939 43.664 0.275 RESID 67 (L): H 8.971 8.971 7.718 1.253 RESID 68 (N): N 118.458 118.458 117.882 0.576 RESID 68 (N): HA 4.775 4.775 5.139 -0.364 RESID 68 (N): C 174.265 174.265 175.065 -0.800 RESID 68 (N): CA 52.950 52.950 56.544 -3.595 RESID 68 (N): CB 39.499 39.499 36.298 3.201 RESID 68 (N): H 8.898 8.898 8.573 0.325 RESID 69 (V): HA 4.813 4.813 4.039 0.774 RESID 69 (V): C 173.389 173.389 175.233 -1.844 RESID 69 (V): CA 58.272 58.272 63.315 -5.043 RESID 69 (V): CB 34.912 34.912 30.550 4.362 RESID 70 (F): N 118.947 118.947 117.152 1.795 RESID 70 (F): HA 4.898 4.898 4.740 0.158 RESID 70 (F): C 174.591 174.591 175.938 -1.347 RESID 70 (F): CA 55.569 55.569 57.636 -2.067 RESID 70 (F): CB 41.727 41.727 39.371 2.356 RESID 70 (F): H 8.261 8.261 7.756 0.505 RESID 71 (E): N 119.246 119.246 118.527 0.719 RESID 71 (E): HA 3.775 3.775 3.894 -0.119 RESID 71 (E): C 177.200 177.200 175.496 1.704 RESID 71 (E): CA 58.424 58.424 56.370 2.054 RESID 71 (E): H 8.706 8.706 7.740 0.966 RESID 72 (G): N 114.762 114.762 108.329 6.433 RESID 72 (G): HA 4.924 4.924 4.669 0.255 RESID 72 (G): C 174.204 174.204 173.472 0.732 RESID 72 (G): CA 44.922 44.922 44.516 0.406 RESID 72 (G): CB 42.000 42.000 41.346 0.654 RESID 72 (G): H 9.345 9.345 7.735 1.610 RESID 73 (E): N 121.519 121.519 125.230 -3.711 RESID 73 (E): HA 4.190 4.190 4.731 -0.541 RESID 73 (E): C 174.836 174.836 175.176 -0.340 RESID 73 (E): CA 56.880 56.880 54.053 2.827 RESID 73 (E): CB 30.899 30.899 30.935 -0.036 RESID 73 (E): H 7.866 7.866 8.568 -0.702 RESID 74 (R): N 122.680 122.680 123.623 -0.943 RESID 74 (R): HA 4.870 4.870 4.268 0.602 RESID 74 (R): C 176.222 176.222 176.091 0.131 RESID 74 (R): CA 55.488 55.488 56.085 -0.597 RESID 74 (R): CB 31.145 31.145 30.702 0.443 RESID 74 (R): H 8.446 8.446 8.683 -0.237 RESID 75 (V): N 118.810 118.810 125.910 -7.100 RESID 75 (V): HA 4.738 4.738 4.163 0.575 RESID 75 (V): C 174.877 174.877 176.421 -1.544 RESID 75 (V): CA 58.846 58.846 64.027 -5.181 RESID 75 (V): CB 35.076 35.076 32.561 2.515 RESID 75 (V): H 9.151 9.151 8.813 0.338 RESID 76 (E): N 123.487 123.487 118.381 5.106 RESID 76 (E): HA 4.615 4.615 4.763 -0.148 RESID 76 (E): C 175.631 175.631 174.199 1.432 RESID 76 (E): CA 53.112 53.112 55.546 -2.434 RESID 76 (E): CB 31.390 31.390 34.018 -2.628 RESID 76 (E): H 8.787 8.787 7.848 0.939 RESID 77 (R): N 122.407 122.407 120.056 2.351 RESID 77 (R): HA 3.351 3.351 5.383 -2.032 RESID 77 (R): C 177.220 177.220 174.376 2.844 RESID 77 (R): CA 57.693 57.693 53.890 3.803 RESID 77 (R): CB 29.342 29.342 34.025 -4.683 RESID 77 (R): H 8.160 8.160 8.392 -0.232 RESID 78 (G): N 116.273 116.273 115.933 0.340 RESID 78 (G): C 173.715 173.715 172.643 1.072 RESID 78 (G): CA 44.840 44.840 41.639 3.201 RESID 78 (G): CB 31.660 31.660 33.297 -1.637 RESID 78 (G): H 9.194 9.194 9.012 0.182 RESID 79 (D): HA 4.540 4.540 4.826 -0.286 RESID 79 (D): C 176.099 176.099 175.300 0.799 RESID 79 (D): CA 54.669 54.669 54.166 0.503 RESID 79 (D): CB 40.826 40.826 41.622 -0.796 RESID 80 (V): N 120.501 120.501 126.128 -5.627 RESID 80 (V): HA 3.800 3.800 4.177 -0.377 RESID 80 (V): C 175.957 175.957 175.120 0.837 RESID 80 (V): CA 64.255 64.255 62.296 1.959 RESID 80 (V): CB 31.533 31.533 30.044 1.489 RESID 80 (V): H 8.658 8.658 7.930 0.728 RESID 81 (I): N 128.523 128.523 127.103 1.420 RESID 81 (I): HA 4.228 4.228 4.418 -0.190 RESID 81 (I): C 175.957 175.957 174.798 1.159 RESID 81 (I): CA 61.785 61.785 60.101 1.684 RESID 81 (I): CB 37.300 37.300 41.380 -4.080 RESID 81 (I): H 8.905 8.905 7.730 1.175 RESID 82 (S): N 112.225 112.225 124.210 -11.985 RESID 82 (S): HA 4.851 4.851 4.951 -0.100 RESID 82 (S): C 173.959 173.959 172.282 1.677 RESID 82 (S): CA 57.289 57.289 56.082 1.207 RESID 82 (S): CB 64.825 64.825 63.137 1.688 RESID 82 (S): H 7.671 7.671 8.626 -0.955 RESID 83 (D): HA 4.521 4.521 4.746 -0.225 RESID 83 (D): C 175.427 175.427 174.984 0.443 RESID 83 (D): CA 55.078 55.078 53.769 1.309 RESID 83 (D): CB 41.727 41.727 40.273 1.454 N HA C CA CB H RESID 28 (A): -0.974 -0.063 1.963 -1.698 -1.155 1.626 RESID 29 (E): 6.686 -0.182 -0.579 0.937 0.502 0.650 RESID 30 (I): -16.421 0.155 -2.858 -1.464 3.906 -1.273 RESID 31 (S): 0.132 0.262 1.378 -1.691 -1.019 -0.134 RESID 32 (G): 4.547 -0.025 -3.968 0.866 0.619 0.251 RESID 33 (I): 2.297 0.754 1.214 -3.332 0.286 -0.170 RESID 34 (V): 13.190 0.351 1.929 2.109 -2.393 1.382 RESID 35 (S): 8.496 -0.227 -1.356 1.298 -0.153 1.765 RESID 36 (F): -4.588 1.082 3.389 -0.735 -2.464 0.374 RESID 37 (G): 0.153 0.453 0.164 -0.356 1.325 0.482 RESID 38 (K): -3.628 -0.981 1.232 2.579 -1.174 -0.805 RESID 39 (E): -1.497 -0.339 1.463 1.506 0.645 -0.074 RESID 40 (T): -5.984 0.076 0.629 -0.035 0.619 -1.008 RESID 41 (K): -5.647 0.166 1.431 -1.192 5.846 0.519 RESID 42 (G): 2.020 ----- ----- 2.461 ----- -0.690 RESID 43 (K): -1.994 0.670 -0.405 -4.744 2.214 -0.353 RESID 44 (R): -3.331 0.402 -1.457 -2.657 1.682 0.663 RESID 45 (R): 9.101 0.467 0.469 -1.630 -1.607 0.775 RESID 46 (L): 7.555 -0.531 -1.963 0.844 0.250 0.184 RESID 47 (V): 6.214 0.435 2.221 0.082 -1.316 0.149 RESID 48 (I): 1.597 0.035 1.211 0.759 -0.135 0.816 RESID 49 (T): 2.931 -0.591 1.600 2.630 -2.695 -0.200 RESID 50 (P): ----- -0.266 1.765 0.492 1.869 ----- RESID 51 (V): -4.603 -0.257 1.004 2.427 -1.154 0.454 RESID 52 (D): -8.553 -0.243 2.049 -0.247 -0.221 -1.311 RESID 53 (G): -5.990 -0.090 1.087 1.068 0.888 -0.509 RESID 54 (S): 2.930 0.075 -2.238 -1.518 -0.202 -0.717 RESID 55 (D): 4.996 0.069 -2.641 2.290 -3.498 0.440 RESID 56 (P): 0.488 0.517 -3.155 -3.859 1.514 0.035 RESID 57 (Y): 7.104 0.451 -5.109 -4.138 3.905 0.193 RESID 58 (E): 3.935 1.705 -4.394 -5.334 4.738 -0.787 RESID 59 (E): -3.357 1.081 -4.180 -3.816 6.558 1.037 RESID 60 (M): -0.089 0.939 -3.003 -4.801 2.473 0.577 RESID 61 (I): -0.804 0.574 0.021 -9.759 -5.591 1.424 RESID 62 (P): -1.080 0.149 -0.901 -2.787 0.644 0.082 RESID 63 (K): 4.067 -0.321 -2.485 -0.473 0.203 0.143 RESID 64 (W): -8.819 -0.001 -0.857 -3.585 -1.620 -0.780 RESID 65 (R): 0.672 -0.013 -2.337 -4.142 -2.296 -2.243 RESID 66 (Q): 7.821 0.088 -0.607 -2.615 -0.465 0.907 RESID 67 (L): 9.940 0.686 -1.704 -3.858 0.275 1.253 RESID 68 (N): 0.576 -0.364 -0.800 -3.595 3.201 0.325 RESID 69 (V): ----- 0.774 -1.844 -5.043 4.362 ----- RESID 70 (F): 1.795 0.158 -1.347 -2.067 2.356 0.505 RESID 71 (E): 0.719 -0.119 1.704 2.054 ----- 0.966 RESID 72 (G): 6.433 0.255 0.732 0.406 0.654 1.610 RESID 73 (E): -3.711 -0.541 -0.340 2.827 -0.036 -0.702 RESID 74 (R): -0.943 0.602 0.131 -0.597 0.443 -0.237 RESID 75 (V): -7.100 0.575 -1.544 -5.181 2.515 0.338 RESID 76 (E): 5.106 -0.148 1.432 -2.434 -2.628 0.939 RESID 77 (R): 2.351 -2.032 2.844 3.803 -4.683 -0.232 RESID 78 (G): 0.340 ----- 1.072 3.201 -1.637 0.182 RESID 79 (D): ----- -0.286 0.799 0.503 -0.796 ----- RESID 80 (V): -5.627 -0.377 0.837 1.959 1.489 0.728 RESID 81 (I): 1.420 -0.190 1.159 1.684 -4.080 1.175 RESID 82 (S): -11.985 -0.100 1.677 1.207 1.688 -0.955 RESID 83 (D): ----- -0.225 0.443 1.309 1.454 ----- DATA CS_STAT_INFO N RMS: 4.724 ppm Count: 102 Average Difference: 0.305 +/- 4.737 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 116 Average Difference: -0.081 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.585 ppm Count: 100 Average Difference: 0.144 +/- 1.587 ppm DATA CS_STAT_INFO CA RMS: 2.168 ppm Count: 113 Average Difference: 0.441 +/- 2.132 ppm DATA CS_STAT_INFO CB RMS: 1.955 ppm Count: 100 Average Difference: -0.159 +/- 1.958 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 102 Average Difference: -0.150 +/- 0.692 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 123.909 4.791 RESID 27 (L): HA 5.058 5.058 4.406 0.652 RESID 27 (L): C 177.649 177.649 174.905 2.744 RESID 27 (L): CA 52.539 52.539 54.927 -2.388 RESID 27 (L): H 8.701 8.701 8.204 0.497 RESID 28 (A): N 124.154 124.154 124.381 -0.227 RESID 28 (A): HA 4.040 4.040 4.464 -0.424 RESID 28 (A): C 179.462 179.462 175.934 3.528 RESID 28 (A): CA 51.966 51.966 50.806 1.161 RESID 28 (A): CB 18.040 18.040 21.072 -3.032 RESID 28 (A): H 9.243 9.243 8.011 1.232 RESID 29 (E): N 126.521 126.521 118.884 7.637 RESID 29 (E): HA 3.936 3.936 4.814 -0.878 RESID 29 (E): C 175.569 175.569 176.047 -0.478 RESID 29 (E): CA 57.320 57.320 55.369 1.951 RESID 29 (E): CB 30.056 30.056 32.339 -2.283 RESID 29 (E): H 8.342 8.342 8.401 -0.059 RESID 30 (I): N 107.034 107.034 120.810 -13.776 RESID 30 (I): HA 4.387 4.387 4.567 -0.180 RESID 30 (I): C 172.899 172.899 176.291 -3.392 RESID 30 (I): CA 58.682 58.682 60.801 -2.119 RESID 30 (I): CB 42.956 42.956 39.352 3.604 RESID 30 (I): H 6.701 6.701 8.362 -1.661 RESID 31 (S): N 112.862 112.862 116.571 -3.709 RESID 31 (S): HA 4.766 4.766 3.983 0.783 RESID 31 (S): C 174.795 174.795 174.149 0.646 RESID 31 (S): CA 56.389 56.389 60.195 -3.806 RESID 31 (S): CB 64.006 64.006 62.279 1.727 RESID 31 (S): H 7.887 7.887 8.976 -1.089 RESID 32 (G): N 110.064 110.064 110.995 -0.931 RESID 32 (G): HA 4.598 4.598 4.492 0.106 RESID 32 (G): C 170.516 170.516 174.747 -4.231 RESID 32 (G): CA 45.741 45.741 46.579 -0.838 RESID 32 (G): CB 40.988 40.988 40.042 0.946 RESID 32 (G): H 8.575 8.575 8.409 0.166 RESID 33 (I): N 120.398 120.398 120.113 0.285 RESID 33 (I): HA 4.624 4.624 4.167 0.457 RESID 33 (I): C 177.404 177.404 176.204 1.200 RESID 33 (I): CA 59.338 59.338 61.743 -2.405 RESID 33 (I): CB 38.573 38.573 39.941 -1.368 RESID 33 (I): H 8.446 8.446 8.247 0.199 RESID 34 (V): N 131.785 131.785 120.327 11.458 RESID 34 (V): HA 4.700 4.700 4.368 0.332 RESID 34 (V): C 175.243 175.243 173.687 1.556 RESID 34 (V): CA 62.628 62.628 60.556 2.072 RESID 34 (V): CB 32.815 32.815 34.603 -1.788 RESID 34 (V): H 8.993 8.993 7.424 1.569 RESID 35 (S): N 122.774 122.774 114.537 8.237 RESID 35 (S): HA 4.219 4.219 4.522 -0.303 RESID 35 (S): C 170.515 170.515 172.432 -1.917 RESID 35 (S): CA 58.027 58.027 56.800 1.227 RESID 35 (S): CB 65.234 65.234 66.062 -0.828 RESID 35 (S): H 9.670 9.670 8.185 1.485 RESID 36 (F): N 115.035 115.035 120.536 -5.501 RESID 36 (F): HA 5.775 5.775 4.943 0.832 RESID 36 (F): C 177.567 177.567 174.111 3.456 RESID 36 (F): CA 55.897 55.897 56.483 -0.586 RESID 36 (F): CB 40.663 40.663 42.295 -1.632 RESID 36 (F): H 8.500 8.500 7.771 0.729 RESID 37 (G): N 110.705 110.705 111.352 -0.647 RESID 37 (G): HA 5.473 5.473 4.965 0.508 RESID 37 (G): C 173.960 173.960 173.654 0.306 RESID 37 (G): CA 43.611 43.611 44.127 -0.516 RESID 37 (G): CB 32.225 32.225 30.162 2.063 RESID 37 (G): H 9.179 9.179 9.233 -0.054 RESID 38 (K): N 123.737 123.737 126.463 -2.726 RESID 38 (K): HA 4.219 4.219 4.995 -0.776 RESID 38 (K): C 176.364 176.364 175.146 1.218 RESID 38 (K): CA 57.371 57.371 54.770 2.601 RESID 38 (K): CB 32.783 32.783 34.507 -1.724 RESID 38 (K): H 8.716 8.716 9.331 -0.615 RESID 39 (E): N 126.129 126.129 127.494 -1.365 RESID 39 (E): HA 4.568 4.568 4.997 -0.429 RESID 39 (E): C 177.118 177.118 175.336 1.782 RESID 39 (E): CA 56.716 56.716 55.063 1.653 RESID 39 (E): CB 30.571 30.571 29.820 0.751 RESID 39 (E): H 8.582 8.582 8.716 -0.134 RESID 40 (T): N 117.595 117.595 123.134 -5.539 RESID 40 (T): HA 4.543 4.543 4.271 0.272 RESID 40 (T): C 173.063 173.063 172.087 0.976 RESID 40 (T): CA 61.057 61.057 60.265 0.792 RESID 40 (T): CB 70.968 70.968 69.146 1.822 RESID 40 (T): H 8.202 8.202 8.996 -0.794 RESID 41 (K): N 120.682 120.682 126.117 -5.435 RESID 41 (K): HA 4.672 4.672 4.472 0.200 RESID 41 (K): C 176.162 176.162 175.022 1.140 RESID 41 (K): CA 54.311 54.311 54.589 -0.278 RESID 41 (K): CB 41.241 41.241 34.178 7.063 RESID 41 (K): H 9.220 9.220 8.695 0.525 RESID 42 (G): N 115.021 115.021 115.409 -0.388 RESID 42 (G): CA 46.396 46.396 44.090 2.306 RESID 42 (G): H 7.904 7.904 7.952 -0.048 RESID 43 (K): N 121.239 121.239 118.764 2.475 RESID 43 (K): HA 4.719 4.719 4.279 0.440 RESID 43 (K): C 175.095 175.095 174.884 0.211 RESID 43 (K): CA 54.505 54.505 57.757 -3.252 RESID 43 (K): CB 34.748 34.748 32.234 2.514 RESID 43 (K): H 8.323 8.323 8.535 -0.212 RESID 44 (R): N 118.685 118.685 119.836 -1.151 RESID 44 (R): HA 4.474 4.474 4.417 0.057 RESID 44 (R): C 174.184 174.184 175.625 -1.441 RESID 44 (R): CA 54.423 54.423 56.853 -2.430 RESID 44 (R): CB 32.619 32.619 32.040 0.579 RESID 44 (R): H 8.936 8.936 7.595 1.341 RESID 45 (R): N 126.346 126.346 118.740 7.606 RESID 45 (R): HA 5.058 5.058 4.508 0.550 RESID 45 (R): C 174.999 174.999 174.904 0.095 RESID 45 (R): CA 54.095 54.095 55.753 -1.658 RESID 45 (R): CB 32.298 32.298 32.973 -0.675 RESID 45 (R): H 8.881 8.881 8.197 0.683 RESID 46 (L): N 130.427 130.427 126.605 3.822 RESID 46 (L): HA 4.417 4.417 4.825 -0.408 RESID 46 (L): C 173.593 173.593 175.906 -2.313 RESID 46 (L): CA 55.324 55.324 54.970 0.354 RESID 46 (L): CB 43.775 43.775 42.865 0.910 RESID 46 (L): H 8.858 8.858 8.002 0.857 RESID 47 (V): N 127.940 127.940 119.079 8.861 RESID 47 (V): HA 4.973 4.973 4.651 0.322 RESID 47 (V): C 175.529 175.529 173.933 1.596 RESID 47 (V): CA 60.811 60.811 60.690 0.121 RESID 47 (V): CB 32.946 32.946 34.815 -1.869 RESID 47 (V): H 8.665 8.665 8.380 0.285 RESID 48 (I): N 124.228 124.228 122.342 1.886 RESID 48 (I): HA 4.606 4.606 5.041 -0.435 RESID 48 (I): C 175.732 175.732 174.804 0.928 RESID 48 (I): CA 60.730 60.730 59.760 0.970 RESID 48 (I): CB 39.745 39.745 39.648 0.097 RESID 48 (I): H 9.374 9.374 8.508 0.866 RESID 49 (T): N 124.978 124.978 118.829 6.149 RESID 49 (T): HA 4.557 4.557 5.080 -0.523 RESID 49 (T): C 173.572 173.572 171.816 1.756 RESID 49 (T): CA 60.893 60.893 57.986 2.906 RESID 49 (T): CB 69.821 69.821 72.457 -2.635 RESID 49 (T): H 9.018 9.018 8.992 0.026 RESID 50 (P): HA 4.804 4.804 4.166 0.638 RESID 50 (P): C 177.913 177.913 175.598 2.315 RESID 50 (P): CA 62.777 62.777 62.280 0.497 RESID 50 (P): CB 33.684 33.684 31.232 2.452 RESID 51 (V): N 116.090 116.090 121.979 -5.889 RESID 51 (V): HA 4.200 4.200 4.236 -0.036 RESID 51 (V): C 176.323 176.323 174.649 1.674 RESID 51 (V): CA 62.777 62.777 60.318 2.459 RESID 51 (V): CB 31.390 31.390 33.104 -1.714 RESID 51 (V): H 8.584 8.584 8.856 -0.272 RESID 52 (D): N 118.508 118.508 125.456 -6.948 RESID 52 (D): HA 4.596 4.596 4.953 -0.357 RESID 52 (D): C 177.240 177.240 175.302 1.938 RESID 52 (D): CA 53.358 53.358 52.721 0.637 RESID 52 (D): CB 40.826 40.826 42.328 -1.502 RESID 52 (D): H 7.756 7.756 8.853 -1.097 RESID 53 (G): N 107.578 107.578 112.955 -5.377 RESID 53 (G): HA 4.599 4.599 4.851 -0.252 RESID 53 (G): C 174.652 174.652 173.784 0.868 RESID 53 (G): CA 45.577 45.577 44.191 1.386 RESID 53 (G): CB 22.478 22.478 21.549 0.929 RESID 53 (G): H 7.819 7.819 8.498 -0.679 RESID 54 (S): N 115.662 115.662 112.787 2.875 RESID 54 (S): HA 4.426 4.426 4.513 -0.087 RESID 54 (S): C 172.696 172.696 174.348 -1.652 RESID 54 (S): CA 59.010 59.010 60.185 -1.175 RESID 54 (S): CB 63.596 63.596 63.651 -0.055 RESID 54 (S): H 7.827 7.827 8.806 -0.979 RESID 55 (D): N 119.004 119.004 116.777 2.227 RESID 55 (D): HA 4.806 4.806 4.572 0.234 RESID 55 (D): C 174.102 174.102 176.165 -2.063 RESID 55 (D): CA 53.849 53.849 52.276 1.573 RESID 55 (D): CB 40.335 40.335 43.629 -3.294 RESID 55 (D): H 8.114 8.114 7.656 0.458 RESID 56 (P): N 123.263 123.263 123.357 -0.094 RESID 56 (P): HA 4.634 4.634 3.625 1.009 RESID 56 (P): C 175.692 175.692 178.925 -3.233 RESID 56 (P): CA 62.941 62.941 66.394 -3.453 RESID 56 (P): CB 32.455 32.455 30.299 2.156 RESID 56 (P): H 8.869 8.869 8.661 0.208 RESID 57 (Y): N 124.973 124.973 118.065 6.908 RESID 57 (Y): HA 4.587 4.587 4.115 0.472 RESID 57 (Y): C 173.450 173.450 178.414 -4.964 RESID 57 (Y): CA 57.863 57.863 62.188 -4.325 RESID 57 (Y): CB 41.727 41.727 37.674 4.053 RESID 57 (Y): H 8.639 8.639 8.398 0.241 RESID 58 (E): N 124.075 124.075 120.160 3.915 RESID 58 (E): HA 5.699 5.699 3.962 1.737 RESID 58 (E): C 173.980 173.980 178.135 -4.155 RESID 58 (E): CA 53.686 53.686 59.104 -5.418 RESID 58 (E): CB 34.257 34.257 29.098 5.159 RESID 58 (E): H 6.719 6.719 8.011 -1.292 RESID 59 (E): N 115.961 115.961 119.897 -3.936 RESID 59 (E): HA 4.917 4.917 3.898 1.019 RESID 59 (E): C 174.143 174.143 178.127 -3.984 RESID 59 (E): CA 55.488 55.488 59.685 -4.197 RESID 59 (E): CB 34.667 34.667 28.555 6.112 RESID 59 (E): H 8.854 8.854 7.976 0.878 RESID 60 (M): N 117.652 117.652 117.833 -0.181 RESID 60 (M): HA 4.973 4.973 4.023 0.950 RESID 60 (M): C 175.305 175.305 178.383 -3.078 RESID 60 (M): CA 53.849 53.849 58.424 -4.575 RESID 60 (M): CB 34.830 34.830 32.136 2.694 RESID 60 (M): H 8.938 8.938 8.407 0.531 RESID 61 (I): N 118.458 118.458 119.766 -1.308 RESID 61 (I): HA 4.493 4.493 3.841 0.652 RESID 61 (I): C 179.326 179.326 179.295 0.031 RESID 61 (I): CA 54.500 54.500 64.635 -10.135 RESID 61 (I): CB 32.420 32.420 38.052 -5.632 RESID 61 (I): H 8.942 8.942 8.028 0.914 RESID 62 (P): N 119.807 119.807 120.578 -0.771 RESID 62 (P): HA 4.326 4.326 4.094 0.232 RESID 62 (P): C 178.789 178.789 179.842 -1.053 RESID 62 (P): CA 63.351 63.351 66.405 -3.054 RESID 62 (P): CB 42.217 42.217 41.512 0.705 RESID 62 (P): H 8.627 8.627 8.525 0.102 RESID 63 (K): N 122.363 122.363 118.655 3.708 RESID 63 (K): HA 3.794 3.794 4.135 -0.341 RESID 63 (K): C 175.284 175.284 178.015 -2.731 RESID 63 (K): CA 58.928 58.928 59.437 -0.509 RESID 63 (K): CB 31.882 31.882 31.554 0.328 RESID 63 (K): H 8.629 8.629 8.535 0.094 RESID 64 (W): N 110.966 110.966 119.793 -8.827 RESID 64 (W): HA 4.558 4.558 4.552 0.006 RESID 64 (W): C 177.281 177.281 178.273 -0.992 RESID 64 (W): CA 55.979 55.979 59.663 -3.684 RESID 64 (W): CB 28.524 28.524 30.143 -1.619 RESID 64 (W): H 6.689 6.689 7.338 -0.649 RESID 65 (R): N 120.429 120.429 120.098 0.331 RESID 65 (R): HA 4.172 4.172 4.032 0.140 RESID 65 (R): C 176.059 176.059 178.298 -2.239 RESID 65 (R): CA 55.324 55.324 60.980 -5.656 RESID 65 (R): CB 28.520 28.520 30.802 -2.282 RESID 65 (R): H 6.450 6.450 8.892 -2.442 RESID 66 (Q): N 125.132 125.132 116.898 8.234 RESID 66 (Q): HA 4.285 4.285 4.388 -0.103 RESID 66 (Q): C 176.283 176.283 176.986 -0.703 RESID 66 (Q): CA 55.651 55.651 57.665 -2.014 RESID 66 (Q): CB 28.933 28.933 28.789 0.144 RESID 66 (Q): H 9.430 9.430 8.405 1.025 RESID 67 (L): N 127.081 127.081 119.607 7.474 RESID 67 (L): HA 4.973 4.973 4.162 0.811 RESID 67 (L): C 177.179 177.179 179.213 -2.034 RESID 67 (L): CA 53.686 53.686 57.675 -3.990 RESID 67 (L): CB 43.939 43.939 44.016 -0.076 RESID 67 (L): H 8.971 8.971 7.674 1.297 RESID 68 (N): N 118.458 118.458 117.459 0.999 RESID 68 (N): HA 4.775 4.775 5.265 -0.490 RESID 68 (N): C 174.265 174.265 175.261 -0.996 RESID 68 (N): CA 52.950 52.950 57.469 -4.519 RESID 68 (N): CB 39.499 39.499 36.544 2.955 RESID 68 (N): H 8.898 8.898 8.873 0.025 RESID 69 (V): HA 4.813 4.813 3.964 0.849 RESID 69 (V): C 173.389 173.389 175.820 -2.431 RESID 69 (V): CA 58.272 58.272 63.967 -5.695 RESID 69 (V): CB 34.912 34.912 30.919 3.993 RESID 70 (F): N 118.947 118.947 117.264 1.683 RESID 70 (F): HA 4.898 4.898 4.655 0.243 RESID 70 (F): C 174.591 174.591 176.005 -1.414 RESID 70 (F): CA 55.569 55.569 57.730 -2.161 RESID 70 (F): CB 41.727 41.727 39.279 2.448 RESID 70 (F): H 8.261 8.261 7.877 0.384 RESID 71 (E): N 119.246 119.246 118.568 0.678 RESID 71 (E): HA 3.775 3.775 3.936 -0.161 RESID 71 (E): C 177.200 177.200 175.111 2.089 RESID 71 (E): CA 58.424 58.424 56.128 2.296 RESID 71 (E): H 8.706 8.706 7.851 0.855 RESID 72 (G): N 114.762 114.762 108.459 6.303 RESID 72 (G): HA 4.924 4.924 4.739 0.185 RESID 72 (G): C 174.204 174.204 172.978 1.226 RESID 72 (G): CA 44.922 44.922 44.129 0.793 RESID 72 (G): CB 42.000 42.000 41.780 0.220 RESID 72 (G): H 9.345 9.345 7.603 1.742 RESID 73 (E): N 121.519 121.519 124.454 -2.935 RESID 73 (E): HA 4.190 4.190 4.758 -0.568 RESID 73 (E): C 174.836 174.836 175.009 -0.173 RESID 73 (E): CA 56.880 56.880 53.789 3.091 RESID 73 (E): CB 30.899 30.899 31.911 -1.012 RESID 73 (E): H 7.866 7.866 8.989 -1.123 RESID 74 (R): N 122.680 122.680 122.688 -0.008 RESID 74 (R): HA 4.870 4.870 4.326 0.544 RESID 74 (R): C 176.222 176.222 175.570 0.652 RESID 74 (R): CA 55.488 55.488 55.115 0.373 RESID 74 (R): CB 31.145 31.145 31.038 0.107 RESID 74 (R): H 8.446 8.446 8.726 -0.280 RESID 75 (V): N 118.810 118.810 120.578 -1.768 RESID 75 (V): HA 4.738 4.738 4.132 0.606 RESID 75 (V): C 174.877 174.877 176.050 -1.173 RESID 75 (V): CA 58.846 58.846 63.402 -4.556 RESID 75 (V): CB 35.076 35.076 32.898 2.178 RESID 75 (V): H 9.151 9.151 8.636 0.515 RESID 76 (E): N 123.487 123.487 118.675 4.812 RESID 76 (E): HA 4.615 4.615 4.587 0.028 RESID 76 (E): C 175.631 175.631 173.814 1.817 RESID 76 (E): CA 53.112 53.112 56.236 -3.124 RESID 76 (E): CB 31.390 31.390 33.809 -2.419 RESID 76 (E): H 8.787 8.787 7.642 1.145 RESID 77 (R): N 122.407 122.407 116.565 5.842 RESID 77 (R): HA 3.351 3.351 5.353 -2.002 RESID 77 (R): C 177.220 177.220 175.296 1.924 RESID 77 (R): CA 57.693 57.693 54.385 3.308 RESID 77 (R): CB 29.342 29.342 33.946 -4.604 RESID 77 (R): H 8.160 8.160 8.392 -0.232 RESID 78 (G): N 116.273 116.273 112.097 4.176 RESID 78 (G): C 173.715 173.715 172.851 0.864 RESID 78 (G): CA 44.840 44.840 41.293 3.547 RESID 78 (G): CB 31.660 31.660 30.541 1.119 RESID 78 (G): H 9.194 9.194 9.346 -0.152 RESID 79 (D): HA 4.540 4.540 5.161 -0.621 RESID 79 (D): C 176.099 176.099 175.425 0.674 RESID 79 (D): CA 54.669 54.669 53.783 0.886 RESID 79 (D): CB 40.826 40.826 41.463 -0.637 RESID 80 (V): N 120.501 120.501 125.892 -5.391 RESID 80 (V): HA 3.800 3.800 4.232 -0.432 RESID 80 (V): C 175.957 175.957 176.169 -0.212 RESID 80 (V): CA 64.255 64.255 61.210 3.045 RESID 80 (V): CB 31.533 31.533 29.858 1.675 RESID 80 (V): H 8.658 8.658 8.339 0.319 RESID 81 (I): N 128.523 128.523 126.414 2.109 RESID 81 (I): HA 4.228 4.228 4.059 0.169 RESID 81 (I): C 175.957 175.957 174.864 1.093 RESID 81 (I): CA 61.785 61.785 62.737 -0.952 RESID 81 (I): CB 37.300 37.300 38.769 -1.469 RESID 81 (I): H 8.905 8.905 7.795 1.110 RESID 82 (S): N 112.225 112.225 114.891 -2.666 RESID 82 (S): HA 4.851 4.851 4.866 -0.015 RESID 82 (S): C 173.959 173.959 172.363 1.596 RESID 82 (S): CA 57.289 57.289 55.212 2.077 RESID 82 (S): CB 64.825 64.825 62.594 2.231 RESID 82 (S): H 7.671 7.671 8.019 -0.348 RESID 83 (D): HA 4.521 4.521 4.796 -0.275 RESID 83 (D): C 175.427 175.427 175.508 -0.081 RESID 83 (D): CA 55.078 55.078 53.276 1.802 RESID 83 (D): CB 41.727 41.727 41.627 0.101 N HA C CA CB H RESID 28 (A): -0.227 -0.424 3.528 1.161 -3.032 1.232 RESID 29 (E): 7.637 -0.878 -0.478 1.951 -2.283 -0.059 RESID 30 (I): -13.776 -0.180 -3.392 -2.119 3.604 -1.661 RESID 31 (S): -3.709 0.783 0.646 -3.806 1.727 -1.089 RESID 32 (G): -0.931 0.106 -4.231 -0.838 0.946 0.166 RESID 33 (I): 0.285 0.457 1.200 -2.405 -1.368 0.199 RESID 34 (V): 11.458 0.332 1.556 2.072 -1.788 1.569 RESID 35 (S): 8.237 -0.303 -1.917 1.227 -0.828 1.485 RESID 36 (F): -5.501 0.832 3.456 -0.586 -1.632 0.729 RESID 37 (G): -0.647 0.508 0.306 -0.516 2.063 -0.054 RESID 38 (K): -2.726 -0.776 1.218 2.601 -1.724 -0.615 RESID 39 (E): -1.365 -0.429 1.782 1.653 0.751 -0.134 RESID 40 (T): -5.539 0.272 0.976 0.792 1.822 -0.794 RESID 41 (K): -5.435 0.200 1.140 -0.278 7.063 0.525 RESID 42 (G): -0.388 ----- ----- 2.306 ----- -0.048 RESID 43 (K): 2.475 0.440 0.211 -3.252 2.514 -0.212 RESID 44 (R): -1.151 0.057 -1.441 -2.430 0.579 1.341 RESID 45 (R): 7.606 0.550 0.095 -1.658 -0.675 0.683 RESID 46 (L): 3.822 -0.408 -2.313 0.354 0.910 0.857 RESID 47 (V): 8.861 0.322 1.596 0.121 -1.869 0.285 RESID 48 (I): 1.886 -0.435 0.928 0.970 0.097 0.866 RESID 49 (T): 6.149 -0.523 1.756 2.906 -2.635 0.026 RESID 50 (P): ----- 0.638 2.315 0.497 2.452 ----- RESID 51 (V): -5.889 -0.036 1.674 2.459 -1.714 -0.272 RESID 52 (D): -6.948 -0.357 1.938 0.637 -1.502 -1.097 RESID 53 (G): -5.377 -0.252 0.868 1.386 0.929 -0.679 RESID 54 (S): 2.875 -0.087 -1.652 -1.175 -0.055 -0.979 RESID 55 (D): 2.227 0.234 -2.063 1.573 -3.294 0.458 RESID 56 (P): -0.094 1.009 -3.233 -3.453 2.156 0.208 RESID 57 (Y): 6.908 0.472 -4.964 -4.325 4.053 0.241 RESID 58 (E): 3.915 1.737 -4.155 -5.418 5.159 -1.292 RESID 59 (E): -3.936 1.019 -3.984 -4.197 6.112 0.878 RESID 60 (M): -0.181 0.950 -3.078 -4.575 2.694 0.531 RESID 61 (I): -1.308 0.652 0.031 -10.135 -5.632 0.914 RESID 62 (P): -0.771 0.232 -1.053 -3.054 0.705 0.102 RESID 63 (K): 3.708 -0.341 -2.731 -0.509 0.328 0.094 RESID 64 (W): -8.827 0.006 -0.992 -3.684 -1.619 -0.649 RESID 65 (R): 0.331 0.140 -2.239 -5.656 -2.282 -2.442 RESID 66 (Q): 8.234 -0.103 -0.703 -2.014 0.144 1.025 RESID 67 (L): 7.474 0.811 -2.034 -3.990 -0.076 1.297 RESID 68 (N): 0.999 -0.490 -0.996 -4.519 2.955 0.025 RESID 69 (V): ----- 0.849 -2.431 -5.695 3.993 ----- RESID 70 (F): 1.683 0.243 -1.414 -2.161 2.448 0.384 RESID 71 (E): 0.678 -0.161 2.089 2.296 ----- 0.855 RESID 72 (G): 6.303 0.185 1.226 0.793 0.220 1.742 RESID 73 (E): -2.935 -0.568 -0.173 3.091 -1.012 -1.123 RESID 74 (R): -0.008 0.544 0.652 0.373 0.107 -0.280 RESID 75 (V): -1.768 0.606 -1.173 -4.556 2.178 0.515 RESID 76 (E): 4.812 0.028 1.817 -3.124 -2.419 1.145 RESID 77 (R): 5.842 -2.002 1.924 3.308 -4.604 -0.232 RESID 78 (G): 4.176 ----- 0.864 3.547 1.119 -0.152 RESID 79 (D): ----- -0.621 0.674 0.886 -0.637 ----- RESID 80 (V): -5.391 -0.432 -0.212 3.045 1.675 0.319 RESID 81 (I): 2.109 0.169 1.093 -0.952 -1.469 1.110 RESID 82 (S): -2.666 -0.015 1.596 2.077 2.231 -0.348 RESID 83 (D): ----- -0.275 -0.081 1.802 0.101 ----- DATA CS_STAT_INFO N RMS: 4.351 ppm Count: 102 Average Difference: -0.046 +/- 4.372 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 116 Average Difference: -0.062 +/- 0.512 ppm DATA CS_STAT_INFO C RMS: 1.655 ppm Count: 100 Average Difference: 0.130 +/- 1.658 ppm DATA CS_STAT_INFO CA RMS: 2.267 ppm Count: 113 Average Difference: 0.388 +/- 2.243 ppm DATA CS_STAT_INFO CB RMS: 2.034 ppm Count: 100 Average Difference: -0.204 +/- 2.034 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 102 Average Difference: -0.110 +/- 0.724 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 125.925 2.775 RESID 27 (L): HA 5.058 5.058 4.459 0.599 RESID 27 (L): C 177.649 177.649 175.255 2.394 RESID 27 (L): CA 52.539 52.539 55.252 -2.713 RESID 27 (L): H 8.701 8.701 8.587 0.114 RESID 28 (A): N 124.154 124.154 121.713 2.441 RESID 28 (A): HA 4.040 4.040 4.412 -0.372 RESID 28 (A): C 179.462 179.462 176.413 3.049 RESID 28 (A): CA 51.966 51.966 51.877 0.089 RESID 28 (A): CB 18.040 18.040 19.988 -1.948 RESID 28 (A): H 9.243 9.243 7.985 1.258 RESID 29 (E): N 126.521 126.521 120.230 6.291 RESID 29 (E): HA 3.936 3.936 4.813 -0.877 RESID 29 (E): C 175.569 175.569 175.623 -0.054 RESID 29 (E): CA 57.320 57.320 55.335 1.985 RESID 29 (E): CB 30.056 30.056 31.535 -1.479 RESID 29 (E): H 8.342 8.342 8.173 0.169 RESID 30 (I): N 107.034 107.034 117.998 -10.964 RESID 30 (I): HA 4.387 4.387 4.199 0.188 RESID 30 (I): C 172.899 172.899 174.855 -1.956 RESID 30 (I): CA 58.682 58.682 60.720 -2.038 RESID 30 (I): CB 42.956 42.956 38.655 4.301 RESID 30 (I): H 6.701 6.701 8.065 -1.364 RESID 31 (S): N 112.862 112.862 114.868 -2.006 RESID 31 (S): HA 4.766 4.766 4.557 0.209 RESID 31 (S): C 174.795 174.795 174.156 0.639 RESID 31 (S): CA 56.389 56.389 57.779 -1.390 RESID 31 (S): CB 64.006 64.006 64.482 -0.476 RESID 31 (S): H 7.887 7.887 8.340 -0.453 RESID 32 (G): N 110.064 110.064 105.918 4.146 RESID 32 (G): HA 4.598 4.598 4.651 -0.053 RESID 32 (G): C 170.516 170.516 174.741 -4.225 RESID 32 (G): CA 45.741 45.741 45.018 0.723 RESID 32 (G): CB 40.988 40.988 40.699 0.289 RESID 32 (G): H 8.575 8.575 8.341 0.234 RESID 33 (I): N 120.398 120.398 119.454 0.944 RESID 33 (I): HA 4.624 4.624 3.765 0.859 RESID 33 (I): C 177.404 177.404 176.343 1.061 RESID 33 (I): CA 59.338 59.338 63.411 -4.073 RESID 33 (I): CB 38.573 38.573 37.935 0.638 RESID 33 (I): H 8.446 8.446 8.106 0.340 RESID 34 (V): N 131.785 131.785 118.967 12.818 RESID 34 (V): HA 4.700 4.700 4.017 0.683 RESID 34 (V): C 175.243 175.243 174.480 0.763 RESID 34 (V): CA 62.628 62.628 60.827 1.802 RESID 34 (V): CB 32.815 32.815 32.658 0.157 RESID 34 (V): H 8.993 8.993 7.784 1.209 RESID 35 (S): N 122.774 122.774 118.900 3.874 RESID 35 (S): HA 4.219 4.219 3.985 0.234 RESID 35 (S): C 170.515 170.515 172.616 -2.101 RESID 35 (S): CA 58.027 58.027 57.601 0.426 RESID 35 (S): CB 65.234 65.234 63.361 1.873 RESID 35 (S): H 9.670 9.670 8.028 1.642 RESID 36 (F): N 115.035 115.035 123.094 -8.059 RESID 36 (F): HA 5.775 5.775 4.823 0.952 RESID 36 (F): C 177.567 177.567 174.673 2.894 RESID 36 (F): CA 55.897 55.897 55.421 0.476 RESID 36 (F): CB 40.663 40.663 40.109 0.554 RESID 36 (F): H 8.500 8.500 7.862 0.638 RESID 37 (G): N 110.705 110.705 112.536 -1.831 RESID 37 (G): HA 5.473 5.473 4.908 0.565 RESID 37 (G): C 173.960 173.960 173.847 0.113 RESID 37 (G): CA 43.611 43.611 43.358 0.253 RESID 37 (G): CB 32.225 32.225 29.510 2.715 RESID 37 (G): H 9.179 9.179 8.669 0.510 RESID 38 (K): N 123.737 123.737 126.902 -3.165 RESID 38 (K): HA 4.219 4.219 5.031 -0.812 RESID 38 (K): C 176.364 176.364 176.389 -0.025 RESID 38 (K): CA 57.371 57.371 55.014 2.357 RESID 38 (K): CB 32.783 32.783 32.368 0.415 RESID 38 (K): H 8.716 8.716 9.154 -0.438 RESID 39 (E): N 126.129 126.129 129.780 -3.651 RESID 39 (E): HA 4.568 4.568 4.405 0.163 RESID 39 (E): C 177.118 177.118 176.071 1.047 RESID 39 (E): CA 56.716 56.716 58.292 -1.576 RESID 39 (E): CB 30.571 30.571 28.864 1.707 RESID 39 (E): H 8.582 8.582 8.482 0.100 RESID 40 (T): N 117.595 117.595 116.362 1.233 RESID 40 (T): HA 4.543 4.543 4.786 -0.243 RESID 40 (T): C 173.063 173.063 172.051 1.012 RESID 40 (T): CA 61.057 61.057 58.861 2.196 RESID 40 (T): CB 70.968 70.968 71.148 -0.180 RESID 40 (T): H 8.202 8.202 9.015 -0.813 RESID 41 (K): N 120.682 120.682 123.066 -2.384 RESID 41 (K): HA 4.672 4.672 4.530 0.142 RESID 41 (K): C 176.162 176.162 175.422 0.740 RESID 41 (K): CA 54.311 54.311 54.264 0.047 RESID 41 (K): CB 41.241 41.241 34.645 6.596 RESID 41 (K): H 9.220 9.220 8.926 0.294 RESID 42 (G): N 115.021 115.021 115.748 -0.727 RESID 42 (G): CA 46.396 46.396 44.224 2.172 RESID 42 (G): H 7.904 7.904 8.019 -0.115 RESID 43 (K): N 121.239 121.239 121.722 -0.483 RESID 43 (K): HA 4.719 4.719 4.039 0.680 RESID 43 (K): C 175.095 175.095 175.964 -0.869 RESID 43 (K): CA 54.505 54.505 58.970 -4.465 RESID 43 (K): CB 34.748 34.748 32.341 2.407 RESID 43 (K): H 8.323 8.323 8.567 -0.244 RESID 44 (R): N 118.685 118.685 120.044 -1.359 RESID 44 (R): HA 4.474 4.474 4.364 0.110 RESID 44 (R): C 174.184 174.184 176.516 -2.332 RESID 44 (R): CA 54.423 54.423 57.235 -2.812 RESID 44 (R): CB 32.619 32.619 30.745 1.874 RESID 44 (R): H 8.936 8.936 8.284 0.652 RESID 45 (R): N 126.346 126.346 115.798 10.548 RESID 45 (R): HA 5.058 5.058 4.613 0.445 RESID 45 (R): C 174.999 174.999 174.236 0.763 RESID 45 (R): CA 54.095 54.095 54.305 -0.210 RESID 45 (R): CB 32.298 32.298 32.871 -0.573 RESID 45 (R): H 8.881 8.881 7.584 1.297 RESID 46 (L): N 130.427 130.427 122.195 8.232 RESID 46 (L): HA 4.417 4.417 5.078 -0.661 RESID 46 (L): C 173.593 173.593 175.878 -2.285 RESID 46 (L): CA 55.324 55.324 53.983 1.341 RESID 46 (L): CB 43.775 43.775 43.624 0.151 RESID 46 (L): H 8.858 8.858 8.676 0.182 RESID 47 (V): N 127.940 127.940 117.890 10.050 RESID 47 (V): HA 4.973 4.973 4.547 0.426 RESID 47 (V): C 175.529 175.529 173.588 1.941 RESID 47 (V): CA 60.811 60.811 60.554 0.257 RESID 47 (V): CB 32.946 32.946 34.647 -1.701 RESID 47 (V): H 8.665 8.665 8.617 0.048 RESID 48 (I): N 124.228 124.228 122.063 2.165 RESID 48 (I): HA 4.606 4.606 4.666 -0.060 RESID 48 (I): C 175.732 175.732 174.685 1.047 RESID 48 (I): CA 60.730 60.730 59.622 1.108 RESID 48 (I): CB 39.745 39.745 38.862 0.883 RESID 48 (I): H 9.374 9.374 8.669 0.705 RESID 49 (T): N 124.978 124.978 119.228 5.750 RESID 49 (T): HA 4.557 4.557 5.033 -0.476 RESID 49 (T): C 173.572 173.572 172.408 1.164 RESID 49 (T): CA 60.893 60.893 58.007 2.886 RESID 49 (T): CB 69.821 69.821 71.886 -2.065 RESID 49 (T): H 9.018 9.018 8.839 0.179 RESID 50 (P): HA 4.804 4.804 5.173 -0.369 RESID 50 (P): C 177.913 177.913 176.382 1.531 RESID 50 (P): CA 62.777 62.777 62.252 0.525 RESID 50 (P): CB 33.684 33.684 31.928 1.756 RESID 51 (V): N 116.090 116.090 120.531 -4.441 RESID 51 (V): HA 4.200 4.200 4.421 -0.221 RESID 51 (V): C 176.323 176.323 175.078 1.245 RESID 51 (V): CA 62.777 62.777 60.367 2.410 RESID 51 (V): CB 31.390 31.390 33.741 -2.351 RESID 51 (V): H 8.584 8.584 8.399 0.185 RESID 52 (D): N 118.508 118.508 124.500 -5.992 RESID 52 (D): HA 4.596 4.596 4.886 -0.290 RESID 52 (D): C 177.240 177.240 174.732 2.508 RESID 52 (D): CA 53.358 53.358 52.978 0.380 RESID 52 (D): CB 40.826 40.826 42.324 -1.498 RESID 52 (D): H 7.756 7.756 8.673 -0.917 RESID 53 (G): N 107.578 107.578 111.870 -4.292 RESID 53 (G): HA 4.599 4.599 4.626 -0.027 RESID 53 (G): C 174.652 174.652 172.980 1.672 RESID 53 (G): CA 45.577 45.577 44.141 1.436 RESID 53 (G): CB 22.478 22.478 21.768 0.710 RESID 53 (G): H 7.819 7.819 8.424 -0.605 RESID 54 (S): N 115.662 115.662 113.824 1.838 RESID 54 (S): HA 4.426 4.426 4.562 -0.136 RESID 54 (S): C 172.696 172.696 174.673 -1.977 RESID 54 (S): CA 59.010 59.010 59.419 -0.409 RESID 54 (S): CB 63.596 63.596 64.750 -1.154 RESID 54 (S): H 7.827 7.827 9.228 -1.401 RESID 55 (D): N 119.004 119.004 120.156 -1.152 RESID 55 (D): HA 4.806 4.806 4.652 0.154 RESID 55 (D): C 174.102 174.102 176.181 -2.079 RESID 55 (D): CA 53.849 53.849 53.002 0.847 RESID 55 (D): CB 40.335 40.335 43.602 -3.267 RESID 55 (D): H 8.114 8.114 7.723 0.391 RESID 56 (P): N 123.263 123.263 126.170 -2.907 RESID 56 (P): HA 4.634 4.634 4.029 0.605 RESID 56 (P): C 175.692 175.692 178.296 -2.604 RESID 56 (P): CA 62.941 62.941 66.841 -3.900 RESID 56 (P): CB 32.455 32.455 31.111 1.344 RESID 56 (P): H 8.869 8.869 8.824 0.045 RESID 57 (Y): N 124.973 124.973 118.162 6.811 RESID 57 (Y): HA 4.587 4.587 4.225 0.362 RESID 57 (Y): C 173.450 173.450 177.882 -4.432 RESID 57 (Y): CA 57.863 57.863 61.365 -3.502 RESID 57 (Y): CB 41.727 41.727 38.074 3.654 RESID 57 (Y): H 8.639 8.639 8.344 0.295 RESID 58 (E): N 124.075 124.075 119.794 4.281 RESID 58 (E): HA 5.699 5.699 4.126 1.573 RESID 58 (E): C 173.980 173.980 178.383 -4.403 RESID 58 (E): CA 53.686 53.686 59.258 -5.572 RESID 58 (E): CB 34.257 34.257 29.483 4.774 RESID 58 (E): H 6.719 6.719 8.314 -1.595 RESID 59 (E): N 115.961 115.961 119.835 -3.874 RESID 59 (E): HA 4.917 4.917 3.812 1.105 RESID 59 (E): C 174.143 174.143 178.066 -3.923 RESID 59 (E): CA 55.488 55.488 59.389 -3.901 RESID 59 (E): CB 34.667 34.667 28.221 6.446 RESID 59 (E): H 8.854 8.854 8.043 0.811 RESID 60 (M): N 117.652 117.652 117.654 -0.002 RESID 60 (M): HA 4.973 4.973 4.034 0.939 RESID 60 (M): C 175.305 175.305 178.243 -2.938 RESID 60 (M): CA 53.849 53.849 58.243 -4.394 RESID 60 (M): CB 34.830 34.830 32.124 2.706 RESID 60 (M): H 8.938 8.938 7.817 1.121 RESID 61 (I): N 118.458 118.458 119.743 -1.285 RESID 61 (I): HA 4.493 4.493 3.810 0.683 RESID 61 (I): C 179.326 179.326 179.261 0.065 RESID 61 (I): CA 54.500 54.500 64.650 -10.150 RESID 61 (I): CB 32.420 32.420 37.939 -5.519 RESID 61 (I): H 8.942 8.942 7.778 1.164 RESID 62 (P): N 119.807 119.807 120.101 -0.294 RESID 62 (P): HA 4.326 4.326 4.172 0.154 RESID 62 (P): C 178.789 178.789 180.047 -1.258 RESID 62 (P): CA 63.351 63.351 66.083 -2.732 RESID 62 (P): CB 42.217 42.217 41.505 0.712 RESID 62 (P): H 8.627 8.627 8.331 0.296 RESID 63 (K): N 122.363 122.363 118.458 3.905 RESID 63 (K): HA 3.794 3.794 4.024 -0.230 RESID 63 (K): C 175.284 175.284 177.743 -2.459 RESID 63 (K): CA 58.928 58.928 59.565 -0.637 RESID 63 (K): CB 31.882 31.882 31.628 0.254 RESID 63 (K): H 8.629 8.629 8.357 0.272 RESID 64 (W): N 110.966 110.966 120.194 -9.228 RESID 64 (W): HA 4.558 4.558 4.555 0.003 RESID 64 (W): C 177.281 177.281 178.228 -0.947 RESID 64 (W): CA 55.979 55.979 59.680 -3.701 RESID 64 (W): CB 28.524 28.524 29.806 -1.282 RESID 64 (W): H 6.689 6.689 7.508 -0.819 RESID 65 (R): N 120.429 120.429 119.207 1.222 RESID 65 (R): HA 4.172 4.172 4.162 0.010 RESID 65 (R): C 176.059 176.059 178.112 -2.053 RESID 65 (R): CA 55.324 55.324 59.663 -4.339 RESID 65 (R): CB 28.520 28.520 30.697 -2.177 RESID 65 (R): H 6.450 6.450 8.944 -2.494 RESID 66 (Q): N 125.132 125.132 117.528 7.604 RESID 66 (Q): HA 4.285 4.285 4.255 0.030 RESID 66 (Q): C 176.283 176.283 176.667 -0.384 RESID 66 (Q): CA 55.651 55.651 58.081 -2.430 RESID 66 (Q): CB 28.933 28.933 29.156 -0.223 RESID 66 (Q): H 9.430 9.430 8.218 1.212 RESID 67 (L): N 127.081 127.081 117.657 9.424 RESID 67 (L): HA 4.973 4.973 4.286 0.687 RESID 67 (L): C 177.179 177.179 178.890 -1.711 RESID 67 (L): CA 53.686 53.686 57.353 -3.667 RESID 67 (L): CB 43.939 43.939 43.632 0.307 RESID 67 (L): H 8.971 8.971 7.742 1.229 RESID 68 (N): N 118.458 118.458 118.066 0.392 RESID 68 (N): HA 4.775 4.775 5.151 -0.376 RESID 68 (N): C 174.265 174.265 175.170 -0.905 RESID 68 (N): CA 52.950 52.950 56.530 -3.580 RESID 68 (N): CB 39.499 39.499 35.550 3.949 RESID 68 (N): H 8.898 8.898 8.665 0.233 RESID 69 (V): HA 4.813 4.813 4.093 0.720 RESID 69 (V): C 173.389 173.389 175.494 -2.105 RESID 69 (V): CA 58.272 58.272 63.719 -5.447 RESID 69 (V): CB 34.912 34.912 30.736 4.176 RESID 70 (F): N 118.947 118.947 116.728 2.219 RESID 70 (F): HA 4.898 4.898 4.684 0.214 RESID 70 (F): C 174.591 174.591 176.010 -1.419 RESID 70 (F): CA 55.569 55.569 57.898 -2.329 RESID 70 (F): CB 41.727 41.727 39.469 2.258 RESID 70 (F): H 8.261 8.261 7.781 0.480 RESID 71 (E): N 119.246 119.246 117.820 1.426 RESID 71 (E): HA 3.775 3.775 3.975 -0.200 RESID 71 (E): C 177.200 177.200 175.485 1.715 RESID 71 (E): CA 58.424 58.424 56.031 2.393 RESID 71 (E): H 8.706 8.706 7.698 1.008 RESID 72 (G): N 114.762 114.762 109.080 5.682 RESID 72 (G): HA 4.924 4.924 4.653 0.271 RESID 72 (G): C 174.204 174.204 173.362 0.842 RESID 72 (G): CA 44.922 44.922 44.009 0.913 RESID 72 (G): CB 42.000 42.000 40.736 1.264 RESID 72 (G): H 9.345 9.345 7.973 1.372 RESID 73 (E): N 121.519 121.519 125.589 -4.070 RESID 73 (E): HA 4.190 4.190 4.663 -0.473 RESID 73 (E): C 174.836 174.836 175.555 -0.719 RESID 73 (E): CA 56.880 56.880 53.936 2.944 RESID 73 (E): CB 30.899 30.899 30.374 0.525 RESID 73 (E): H 7.866 7.866 8.853 -0.987 RESID 74 (R): N 122.680 122.680 123.218 -0.538 RESID 74 (R): HA 4.870 4.870 4.130 0.740 RESID 74 (R): C 176.222 176.222 175.841 0.381 RESID 74 (R): CA 55.488 55.488 56.901 -1.413 RESID 74 (R): CB 31.145 31.145 30.747 0.398 RESID 74 (R): H 8.446 8.446 8.741 -0.295 RESID 75 (V): N 118.810 118.810 123.287 -4.477 RESID 75 (V): HA 4.738 4.738 4.330 0.408 RESID 75 (V): C 174.877 174.877 175.651 -0.774 RESID 75 (V): CA 58.846 58.846 63.035 -4.189 RESID 75 (V): CB 35.076 35.076 33.733 1.343 RESID 75 (V): H 9.151 9.151 8.599 0.552 RESID 76 (E): N 123.487 123.487 118.990 4.497 RESID 76 (E): HA 4.615 4.615 4.652 -0.037 RESID 76 (E): C 175.631 175.631 174.107 1.524 RESID 76 (E): CA 53.112 53.112 55.715 -2.603 RESID 76 (E): CB 31.390 31.390 34.149 -2.759 RESID 76 (E): H 8.787 8.787 8.397 0.390 RESID 77 (R): N 122.407 122.407 120.020 2.387 RESID 77 (R): HA 3.351 3.351 5.107 -1.756 RESID 77 (R): C 177.220 177.220 174.502 2.718 RESID 77 (R): CA 57.693 57.693 54.022 3.671 RESID 77 (R): CB 29.342 29.342 33.737 -4.395 RESID 77 (R): H 8.160 8.160 8.292 -0.132 RESID 78 (G): N 116.273 116.273 116.810 -0.537 RESID 78 (G): C 173.715 173.715 172.939 0.776 RESID 78 (G): CA 44.840 44.840 41.499 3.341 RESID 78 (G): CB 31.660 31.660 32.384 -0.724 RESID 78 (G): H 9.194 9.194 8.961 0.233 RESID 79 (D): HA 4.540 4.540 5.379 -0.839 RESID 79 (D): C 176.099 176.099 175.993 0.106 RESID 79 (D): CA 54.669 54.669 53.002 1.667 RESID 79 (D): CB 40.826 40.826 41.551 -0.725 RESID 80 (V): N 120.501 120.501 125.539 -5.038 RESID 80 (V): HA 3.800 3.800 4.227 -0.427 RESID 80 (V): C 175.957 175.957 175.810 0.147 RESID 80 (V): CA 64.255 64.255 61.102 3.153 RESID 80 (V): CB 31.533 31.533 30.293 1.240 RESID 80 (V): H 8.658 8.658 7.915 0.743 RESID 81 (I): N 128.523 128.523 125.473 3.050 RESID 81 (I): HA 4.228 4.228 4.167 0.061 RESID 81 (I): C 175.957 175.957 176.061 -0.104 RESID 81 (I): CA 61.785 61.785 62.178 -0.393 RESID 81 (I): CB 37.300 37.300 38.524 -1.224 RESID 81 (I): H 8.905 8.905 7.948 0.957 RESID 82 (S): N 112.225 112.225 114.381 -2.156 RESID 82 (S): HA 4.851 4.851 4.825 0.026 RESID 82 (S): C 173.959 173.959 172.977 0.982 RESID 82 (S): CA 57.289 57.289 57.864 -0.575 RESID 82 (S): CB 64.825 64.825 62.313 2.512 RESID 82 (S): H 7.671 7.671 8.319 -0.648 RESID 83 (D): HA 4.521 4.521 4.710 -0.189 RESID 83 (D): C 175.427 175.427 174.827 0.600 RESID 83 (D): CA 55.078 55.078 54.208 0.870 RESID 83 (D): CB 41.727 41.727 41.084 0.643 N HA C CA CB H RESID 28 (A): 2.441 -0.372 3.049 0.089 -1.948 1.258 RESID 29 (E): 6.291 -0.877 -0.054 1.985 -1.479 0.169 RESID 30 (I): -10.964 0.188 -1.956 -2.038 4.301 -1.364 RESID 31 (S): -2.006 0.209 0.639 -1.390 -0.476 -0.453 RESID 32 (G): 4.146 -0.053 -4.225 0.723 0.289 0.234 RESID 33 (I): 0.944 0.859 1.061 -4.073 0.638 0.340 RESID 34 (V): 12.818 0.683 0.763 1.802 0.157 1.209 RESID 35 (S): 3.874 0.234 -2.101 0.426 1.873 1.642 RESID 36 (F): -8.059 0.952 2.894 0.476 0.554 0.638 RESID 37 (G): -1.831 0.565 0.113 0.253 2.715 0.510 RESID 38 (K): -3.165 -0.812 -0.025 2.357 0.415 -0.438 RESID 39 (E): -3.651 0.163 1.047 -1.576 1.707 0.100 RESID 40 (T): 1.233 -0.243 1.012 2.196 -0.180 -0.813 RESID 41 (K): -2.384 0.142 0.740 0.047 6.596 0.294 RESID 42 (G): -0.727 ----- ----- 2.172 ----- -0.115 RESID 43 (K): -0.483 0.680 -0.869 -4.465 2.407 -0.244 RESID 44 (R): -1.359 0.110 -2.332 -2.812 1.874 0.652 RESID 45 (R): 10.548 0.445 0.763 -0.210 -0.573 1.297 RESID 46 (L): 8.232 -0.661 -2.285 1.341 0.151 0.182 RESID 47 (V): 10.050 0.426 1.941 0.257 -1.701 0.048 RESID 48 (I): 2.165 -0.060 1.047 1.108 0.883 0.705 RESID 49 (T): 5.750 -0.476 1.164 2.886 -2.065 0.179 RESID 50 (P): ----- -0.369 1.531 0.525 1.756 ----- RESID 51 (V): -4.441 -0.221 1.245 2.410 -2.351 0.185 RESID 52 (D): -5.992 -0.290 2.508 0.380 -1.498 -0.917 RESID 53 (G): -4.292 -0.027 1.672 1.436 0.710 -0.605 RESID 54 (S): 1.838 -0.136 -1.977 -0.409 -1.154 -1.401 RESID 55 (D): -1.152 0.154 -2.079 0.847 -3.267 0.391 RESID 56 (P): -2.907 0.605 -2.604 -3.900 1.344 0.045 RESID 57 (Y): 6.811 0.362 -4.432 -3.502 3.654 0.295 RESID 58 (E): 4.281 1.573 -4.403 -5.572 4.774 -1.595 RESID 59 (E): -3.874 1.105 -3.923 -3.901 6.446 0.811 RESID 60 (M): -0.002 0.939 -2.938 -4.394 2.706 1.121 RESID 61 (I): -1.285 0.683 0.065 -10.150 -5.519 1.164 RESID 62 (P): -0.294 0.154 -1.258 -2.732 0.712 0.296 RESID 63 (K): 3.905 -0.230 -2.459 -0.637 0.254 0.272 RESID 64 (W): -9.228 0.003 -0.947 -3.701 -1.282 -0.819 RESID 65 (R): 1.222 0.010 -2.053 -4.339 -2.177 -2.494 RESID 66 (Q): 7.604 0.030 -0.384 -2.430 -0.223 1.212 RESID 67 (L): 9.424 0.687 -1.711 -3.667 0.307 1.229 RESID 68 (N): 0.392 -0.376 -0.905 -3.580 3.949 0.233 RESID 69 (V): ----- 0.720 -2.105 -5.447 4.176 ----- RESID 70 (F): 2.219 0.214 -1.419 -2.329 2.258 0.480 RESID 71 (E): 1.426 -0.200 1.715 2.393 ----- 1.008 RESID 72 (G): 5.682 0.271 0.842 0.913 1.264 1.372 RESID 73 (E): -4.070 -0.473 -0.719 2.944 0.525 -0.987 RESID 74 (R): -0.538 0.740 0.381 -1.413 0.398 -0.295 RESID 75 (V): -4.477 0.408 -0.774 -4.189 1.343 0.552 RESID 76 (E): 4.497 -0.037 1.524 -2.603 -2.759 0.390 RESID 77 (R): 2.387 -1.756 2.718 3.671 -4.395 -0.132 RESID 78 (G): -0.537 ----- 0.776 3.341 -0.724 0.233 RESID 79 (D): ----- -0.839 0.106 1.667 -0.725 ----- RESID 80 (V): -5.038 -0.427 0.147 3.153 1.240 0.743 RESID 81 (I): 3.050 0.061 -0.104 -0.393 -1.224 0.957 RESID 82 (S): -2.156 0.026 0.982 -0.575 2.512 -0.648 RESID 83 (D): ----- -0.189 0.600 0.870 0.643 ----- DATA CS_STAT_INFO N RMS: 4.406 ppm Count: 102 Average Difference: -0.129 +/- 4.426 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 116 Average Difference: -0.060 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 1.565 ppm Count: 100 Average Difference: 0.187 +/- 1.561 ppm DATA CS_STAT_INFO CA RMS: 2.189 ppm Count: 113 Average Difference: 0.360 +/- 2.169 ppm DATA CS_STAT_INFO CB RMS: 1.989 ppm Count: 100 Average Difference: -0.408 +/- 1.956 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 102 Average Difference: -0.135 +/- 0.701 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 125.136 3.564 RESID 27 (L): HA 5.058 5.058 4.363 0.695 RESID 27 (L): C 177.649 177.649 177.263 0.386 RESID 27 (L): CA 52.539 52.539 54.786 -2.247 RESID 27 (L): H 8.701 8.701 8.319 0.382 RESID 28 (A): N 124.154 124.154 122.402 1.752 RESID 28 (A): HA 4.040 4.040 4.285 -0.245 RESID 28 (A): C 179.462 179.462 177.418 2.044 RESID 28 (A): CA 51.966 51.966 52.317 -0.351 RESID 28 (A): CB 18.040 18.040 19.336 -1.296 RESID 28 (A): H 9.243 9.243 7.931 1.312 RESID 29 (E): N 126.521 126.521 122.269 4.252 RESID 29 (E): HA 3.936 3.936 4.239 -0.303 RESID 29 (E): C 175.569 175.569 176.433 -0.864 RESID 29 (E): CA 57.320 57.320 56.003 1.317 RESID 29 (E): CB 30.056 30.056 28.747 1.309 RESID 29 (E): H 8.342 8.342 7.753 0.589 RESID 30 (I): N 107.034 107.034 125.028 -17.994 RESID 30 (I): HA 4.387 4.387 4.039 0.348 RESID 30 (I): C 172.899 172.899 175.538 -2.639 RESID 30 (I): CA 58.682 58.682 63.540 -4.858 RESID 30 (I): CB 42.956 42.956 38.653 4.303 RESID 30 (I): H 6.701 6.701 8.197 -1.496 RESID 31 (S): N 112.862 112.862 113.804 -0.942 RESID 31 (S): HA 4.766 4.766 4.662 0.104 RESID 31 (S): C 174.795 174.795 171.798 2.997 RESID 31 (S): CA 56.389 56.389 56.830 -0.441 RESID 31 (S): CB 64.006 64.006 65.960 -1.954 RESID 31 (S): H 7.887 7.887 7.768 0.119 RESID 32 (G): N 110.064 110.064 114.321 -4.257 RESID 32 (G): HA 4.598 4.598 4.197 0.401 RESID 32 (G): C 170.516 170.516 173.898 -3.382 RESID 32 (G): CA 45.741 45.741 44.371 1.370 RESID 32 (G): CB 40.988 40.988 39.067 1.921 RESID 32 (G): H 8.575 8.575 8.295 0.280 RESID 33 (I): N 120.398 120.398 118.241 2.157 RESID 33 (I): HA 4.624 4.624 3.759 0.865 RESID 33 (I): C 177.404 177.404 176.314 1.090 RESID 33 (I): CA 59.338 59.338 62.543 -3.205 RESID 33 (I): CB 38.573 38.573 38.081 0.492 RESID 33 (I): H 8.446 8.446 7.944 0.502 RESID 34 (V): N 131.785 131.785 118.698 13.087 RESID 34 (V): HA 4.700 4.700 4.071 0.629 RESID 34 (V): C 175.243 175.243 174.833 0.410 RESID 34 (V): CA 62.628 62.628 60.522 2.106 RESID 34 (V): CB 32.815 32.815 32.830 -0.015 RESID 34 (V): H 8.993 8.993 7.635 1.358 RESID 35 (S): N 122.774 122.774 117.039 5.735 RESID 35 (S): HA 4.219 4.219 4.372 -0.153 RESID 35 (S): C 170.515 170.515 172.222 -1.707 RESID 35 (S): CA 58.027 58.027 57.003 1.024 RESID 35 (S): CB 65.234 65.234 63.752 1.482 RESID 35 (S): H 9.670 9.670 8.143 1.527 RESID 36 (F): N 115.035 115.035 123.016 -7.981 RESID 36 (F): HA 5.775 5.775 4.802 0.973 RESID 36 (F): C 177.567 177.567 174.507 3.060 RESID 36 (F): CA 55.897 55.897 55.731 0.166 RESID 36 (F): CB 40.663 40.663 41.278 -0.615 RESID 36 (F): H 8.500 8.500 8.211 0.289 RESID 37 (G): N 110.705 110.705 111.079 -0.374 RESID 37 (G): HA 5.473 5.473 5.096 0.377 RESID 37 (G): C 173.960 173.960 174.033 -0.073 RESID 37 (G): CA 43.611 43.611 44.306 -0.695 RESID 37 (G): CB 32.225 32.225 32.134 0.091 RESID 37 (G): H 9.179 9.179 9.083 0.096 RESID 38 (K): N 123.737 123.737 123.186 0.551 RESID 38 (K): HA 4.219 4.219 5.175 -0.956 RESID 38 (K): C 176.364 176.364 174.792 1.572 RESID 38 (K): CA 57.371 57.371 55.237 2.134 RESID 38 (K): CB 32.783 32.783 36.056 -3.273 RESID 38 (K): H 8.716 8.716 9.455 -0.739 RESID 39 (E): N 126.129 126.129 126.339 -0.210 RESID 39 (E): HA 4.568 4.568 5.154 -0.586 RESID 39 (E): C 177.118 177.118 175.413 1.705 RESID 39 (E): CA 56.716 56.716 55.259 1.457 RESID 39 (E): CB 30.571 30.571 30.302 0.269 RESID 39 (E): H 8.582 8.582 9.027 -0.445 RESID 40 (T): N 117.595 117.595 122.103 -4.508 RESID 40 (T): HA 4.543 4.543 4.540 0.003 RESID 40 (T): C 173.063 173.063 172.086 0.977 RESID 40 (T): CA 61.057 61.057 60.207 0.850 RESID 40 (T): CB 70.968 70.968 70.204 0.764 RESID 40 (T): H 8.202 8.202 8.860 -0.658 RESID 41 (K): N 120.682 120.682 125.592 -4.910 RESID 41 (K): HA 4.672 4.672 4.806 -0.134 RESID 41 (K): C 176.162 176.162 175.593 0.569 RESID 41 (K): CA 54.311 54.311 54.563 -0.252 RESID 41 (K): CB 41.241 41.241 35.919 5.322 RESID 41 (K): H 9.220 9.220 9.169 0.051 RESID 42 (G): N 115.021 115.021 115.681 -0.660 RESID 42 (G): CA 46.396 46.396 43.998 2.397 RESID 42 (G): H 7.904 7.904 9.034 -1.130 RESID 43 (K): N 121.239 121.239 120.619 0.620 RESID 43 (K): HA 4.719 4.719 4.053 0.666 RESID 43 (K): C 175.095 175.095 174.783 0.312 RESID 43 (K): CA 54.505 54.505 58.444 -3.939 RESID 43 (K): CB 34.748 34.748 32.457 2.291 RESID 43 (K): H 8.323 8.323 8.418 -0.095 RESID 44 (R): N 118.685 118.685 118.066 0.619 RESID 44 (R): HA 4.474 4.474 4.326 0.148 RESID 44 (R): C 174.184 174.184 175.560 -1.376 RESID 44 (R): CA 54.423 54.423 55.834 -1.411 RESID 44 (R): CB 32.619 32.619 31.447 1.172 RESID 44 (R): H 8.936 8.936 8.097 0.839 RESID 45 (R): N 126.346 126.346 120.084 6.262 RESID 45 (R): HA 5.058 5.058 4.666 0.392 RESID 45 (R): C 174.999 174.999 174.742 0.257 RESID 45 (R): CA 54.095 54.095 55.295 -1.200 RESID 45 (R): CB 32.298 32.298 32.715 -0.417 RESID 45 (R): H 8.881 8.881 8.112 0.769 RESID 46 (L): N 130.427 130.427 121.496 8.931 RESID 46 (L): HA 4.417 4.417 5.301 -0.884 RESID 46 (L): C 173.593 173.593 175.538 -1.945 RESID 46 (L): CA 55.324 55.324 53.629 1.695 RESID 46 (L): CB 43.775 43.775 44.370 -0.595 RESID 46 (L): H 8.858 8.858 8.447 0.411 RESID 47 (V): N 127.940 127.940 119.245 8.695 RESID 47 (V): HA 4.973 4.973 4.747 0.226 RESID 47 (V): C 175.529 175.529 173.662 1.867 RESID 47 (V): CA 60.811 60.811 60.436 0.375 RESID 47 (V): CB 32.946 32.946 35.255 -2.309 RESID 47 (V): H 8.665 8.665 8.566 0.099 RESID 48 (I): N 124.228 124.228 120.954 3.274 RESID 48 (I): HA 4.606 4.606 4.872 -0.266 RESID 48 (I): C 175.732 175.732 174.689 1.043 RESID 48 (I): CA 60.730 60.730 59.777 0.953 RESID 48 (I): CB 39.745 39.745 40.366 -0.621 RESID 48 (I): H 9.374 9.374 8.639 0.735 RESID 49 (T): N 124.978 124.978 117.788 7.190 RESID 49 (T): HA 4.557 4.557 4.975 -0.418 RESID 49 (T): C 173.572 173.572 171.704 1.868 RESID 49 (T): CA 60.893 60.893 58.270 2.623 RESID 49 (T): CB 69.821 69.821 73.113 -3.292 RESID 49 (T): H 9.018 9.018 8.989 0.029 RESID 50 (P): HA 4.804 4.804 4.671 0.133 RESID 50 (P): C 177.913 177.913 175.953 1.960 RESID 50 (P): CA 62.777 62.777 62.207 0.570 RESID 50 (P): CB 33.684 33.684 31.843 1.841 RESID 51 (V): N 116.090 116.090 121.419 -5.329 RESID 51 (V): HA 4.200 4.200 4.471 -0.271 RESID 51 (V): C 176.323 176.323 175.374 0.949 RESID 51 (V): CA 62.777 62.777 60.300 2.477 RESID 51 (V): CB 31.390 31.390 32.570 -1.180 RESID 51 (V): H 8.584 8.584 8.989 -0.405 RESID 52 (D): N 118.508 118.508 127.318 -8.810 RESID 52 (D): HA 4.596 4.596 4.779 -0.183 RESID 52 (D): C 177.240 177.240 175.170 2.070 RESID 52 (D): CA 53.358 53.358 52.632 0.726 RESID 52 (D): CB 40.826 40.826 40.319 0.507 RESID 52 (D): H 7.756 7.756 9.062 -1.306 RESID 53 (G): N 107.578 107.578 113.011 -5.433 RESID 53 (G): HA 4.599 4.599 4.747 -0.148 RESID 53 (G): C 174.652 174.652 173.692 0.960 RESID 53 (G): CA 45.577 45.577 44.296 1.281 RESID 53 (G): CB 22.478 22.478 22.009 0.469 RESID 53 (G): H 7.819 7.819 8.301 -0.482 RESID 54 (S): N 115.662 115.662 115.062 0.600 RESID 54 (S): HA 4.426 4.426 4.258 0.168 RESID 54 (S): C 172.696 172.696 174.507 -1.811 RESID 54 (S): CA 59.010 59.010 60.133 -1.123 RESID 54 (S): CB 63.596 63.596 63.656 -0.059 RESID 54 (S): H 7.827 7.827 8.732 -0.905 RESID 55 (D): N 119.004 119.004 118.890 0.114 RESID 55 (D): HA 4.806 4.806 4.594 0.212 RESID 55 (D): C 174.102 174.102 176.798 -2.696 RESID 55 (D): CA 53.849 53.849 52.126 1.723 RESID 55 (D): CB 40.335 40.335 43.242 -2.907 RESID 55 (D): H 8.114 8.114 7.831 0.283 RESID 56 (P): N 123.263 123.263 125.048 -1.785 RESID 56 (P): HA 4.634 4.634 3.246 1.388 RESID 56 (P): C 175.692 175.692 178.298 -2.606 RESID 56 (P): CA 62.941 62.941 66.745 -3.804 RESID 56 (P): CB 32.455 32.455 31.332 1.123 RESID 56 (P): H 8.869 8.869 8.808 0.061 RESID 57 (Y): N 124.973 124.973 117.539 7.434 RESID 57 (Y): HA 4.587 4.587 4.089 0.498 RESID 57 (Y): C 173.450 173.450 177.649 -4.199 RESID 57 (Y): CA 57.863 57.863 61.571 -3.708 RESID 57 (Y): CB 41.727 41.727 38.162 3.565 RESID 57 (Y): H 8.639 8.639 8.496 0.143 RESID 58 (E): N 124.075 124.075 119.429 4.646 RESID 58 (E): HA 5.699 5.699 4.068 1.631 RESID 58 (E): C 173.980 173.980 178.189 -4.209 RESID 58 (E): CA 53.686 53.686 58.923 -5.237 RESID 58 (E): CB 34.257 34.257 29.344 4.913 RESID 58 (E): H 6.719 6.719 7.416 -0.697 RESID 59 (E): N 115.961 115.961 120.494 -4.533 RESID 59 (E): HA 4.917 4.917 4.051 0.866 RESID 59 (E): C 174.143 174.143 178.299 -4.156 RESID 59 (E): CA 55.488 55.488 59.667 -4.179 RESID 59 (E): CB 34.667 34.667 29.107 5.560 RESID 59 (E): H 8.854 8.854 7.972 0.882 RESID 60 (M): N 117.652 117.652 117.441 0.211 RESID 60 (M): HA 4.973 4.973 3.980 0.993 RESID 60 (M): C 175.305 175.305 177.802 -2.497 RESID 60 (M): CA 53.849 53.849 59.044 -5.195 RESID 60 (M): CB 34.830 34.830 32.225 2.604 RESID 60 (M): H 8.938 8.938 8.425 0.513 RESID 61 (I): N 118.458 118.458 118.023 0.435 RESID 61 (I): HA 4.493 4.493 3.924 0.569 RESID 61 (I): C 179.326 179.326 179.350 -0.024 RESID 61 (I): CA 54.500 54.500 64.273 -9.773 RESID 61 (I): CB 32.420 32.420 37.549 -5.129 RESID 61 (I): H 8.942 8.942 7.271 1.671 RESID 62 (P): N 119.807 119.807 120.462 -0.655 RESID 62 (P): HA 4.326 4.326 4.135 0.191 RESID 62 (P): C 178.789 178.789 179.809 -1.020 RESID 62 (P): CA 63.351 63.351 66.020 -2.669 RESID 62 (P): CB 42.217 42.217 41.333 0.884 RESID 62 (P): H 8.627 8.627 8.630 -0.003 RESID 63 (K): N 122.363 122.363 118.449 3.914 RESID 63 (K): HA 3.794 3.794 4.084 -0.290 RESID 63 (K): C 175.284 175.284 178.333 -3.049 RESID 63 (K): CA 58.928 58.928 59.828 -0.900 RESID 63 (K): CB 31.882 31.882 31.500 0.382 RESID 63 (K): H 8.629 8.629 8.594 0.035 RESID 64 (W): N 110.966 110.966 120.262 -9.296 RESID 64 (W): HA 4.558 4.558 4.606 -0.048 RESID 64 (W): C 177.281 177.281 178.575 -1.294 RESID 64 (W): CA 55.979 55.979 59.435 -3.456 RESID 64 (W): CB 28.524 28.524 29.825 -1.301 RESID 64 (W): H 6.689 6.689 7.541 -0.852 RESID 65 (R): N 120.429 120.429 119.943 0.486 RESID 65 (R): HA 4.172 4.172 4.104 0.068 RESID 65 (R): C 176.059 176.059 178.430 -2.371 RESID 65 (R): CA 55.324 55.324 59.787 -4.463 RESID 65 (R): CB 28.520 28.520 30.646 -2.126 RESID 65 (R): H 6.450 6.450 8.772 -2.322 RESID 66 (Q): N 125.132 125.132 117.394 7.738 RESID 66 (Q): HA 4.285 4.285 4.161 0.124 RESID 66 (Q): C 176.283 176.283 177.020 -0.737 RESID 66 (Q): CA 55.651 55.651 58.354 -2.703 RESID 66 (Q): CB 28.933 28.933 29.172 -0.239 RESID 66 (Q): H 9.430 9.430 8.418 1.012 RESID 67 (L): N 127.081 127.081 117.588 9.493 RESID 67 (L): HA 4.973 4.973 4.305 0.668 RESID 67 (L): C 177.179 177.179 178.783 -1.604 RESID 67 (L): CA 53.686 53.686 57.050 -3.364 RESID 67 (L): CB 43.939 43.939 43.506 0.433 RESID 67 (L): H 8.971 8.971 7.588 1.383 RESID 68 (N): N 118.458 118.458 117.448 1.010 RESID 68 (N): HA 4.775 4.775 5.345 -0.570 RESID 68 (N): C 174.265 174.265 175.044 -0.779 RESID 68 (N): CA 52.950 52.950 57.077 -4.127 RESID 68 (N): CB 39.499 39.499 36.614 2.885 RESID 68 (N): H 8.898 8.898 8.603 0.295 RESID 69 (V): HA 4.813 4.813 4.063 0.750 RESID 69 (V): C 173.389 173.389 175.297 -1.908 RESID 69 (V): CA 58.272 58.272 63.623 -5.351 RESID 69 (V): CB 34.912 34.912 30.780 4.132 RESID 70 (F): N 118.947 118.947 116.921 2.026 RESID 70 (F): HA 4.898 4.898 4.744 0.154 RESID 70 (F): C 174.591 174.591 176.065 -1.474 RESID 70 (F): CA 55.569 55.569 57.763 -2.194 RESID 70 (F): CB 41.727 41.727 39.448 2.279 RESID 70 (F): H 8.261 8.261 7.745 0.516 RESID 71 (E): N 119.246 119.246 118.409 0.837 RESID 71 (E): HA 3.775 3.775 3.926 -0.151 RESID 71 (E): C 177.200 177.200 175.417 1.783 RESID 71 (E): CA 58.424 58.424 56.336 2.088 RESID 71 (E): H 8.706 8.706 7.841 0.865 RESID 72 (G): N 114.762 114.762 107.695 7.067 RESID 72 (G): HA 4.924 4.924 4.755 0.169 RESID 72 (G): C 174.204 174.204 172.974 1.230 RESID 72 (G): CA 44.922 44.922 44.236 0.686 RESID 72 (G): CB 42.000 42.000 42.719 -0.719 RESID 72 (G): H 9.345 9.345 7.741 1.604 RESID 73 (E): N 121.519 121.519 121.047 0.472 RESID 73 (E): HA 4.190 4.190 4.888 -0.698 RESID 73 (E): C 174.836 174.836 174.963 -0.127 RESID 73 (E): CA 56.880 56.880 54.028 2.852 RESID 73 (E): CB 30.899 30.899 33.108 -2.208 RESID 73 (E): H 7.866 7.866 8.491 -0.625 RESID 74 (R): N 122.680 122.680 123.255 -0.575 RESID 74 (R): HA 4.870 4.870 4.410 0.460 RESID 74 (R): C 176.222 176.222 176.081 0.141 RESID 74 (R): CA 55.488 55.488 56.266 -0.778 RESID 74 (R): CB 31.145 31.145 30.784 0.361 RESID 74 (R): H 8.446 8.446 8.965 -0.519 RESID 75 (V): N 118.810 118.810 124.134 -5.324 RESID 75 (V): HA 4.738 4.738 4.270 0.468 RESID 75 (V): C 174.877 174.877 176.281 -1.404 RESID 75 (V): CA 58.846 58.846 62.840 -3.994 RESID 75 (V): CB 35.076 35.076 33.302 1.774 RESID 75 (V): H 9.151 9.151 8.892 0.259 RESID 76 (E): N 123.487 123.487 119.657 3.830 RESID 76 (E): HA 4.615 4.615 4.646 -0.031 RESID 76 (E): C 175.631 175.631 173.980 1.651 RESID 76 (E): CA 53.112 53.112 56.418 -3.306 RESID 76 (E): CB 31.390 31.390 33.887 -2.497 RESID 76 (E): H 8.787 8.787 7.655 1.132 RESID 77 (R): N 122.407 122.407 117.354 5.053 RESID 77 (R): HA 3.351 3.351 4.920 -1.569 RESID 77 (R): C 177.220 177.220 174.640 2.580 RESID 77 (R): CA 57.693 57.693 53.907 3.785 RESID 77 (R): CB 29.342 29.342 33.687 -4.345 RESID 77 (R): H 8.160 8.160 8.358 -0.198 RESID 78 (G): N 116.273 116.273 111.418 4.855 RESID 78 (G): C 173.715 173.715 172.615 1.100 RESID 78 (G): CA 44.840 44.840 41.577 3.263 RESID 78 (G): CB 31.660 31.660 31.522 0.138 RESID 78 (G): H 9.194 9.194 9.150 0.044 RESID 79 (D): HA 4.540 4.540 5.162 -0.622 RESID 79 (D): C 176.099 176.099 175.094 1.005 RESID 79 (D): CA 54.669 54.669 53.674 0.995 RESID 79 (D): CB 40.826 40.826 41.412 -0.586 RESID 80 (V): N 120.501 120.501 125.034 -4.533 RESID 80 (V): HA 3.800 3.800 4.351 -0.551 RESID 80 (V): C 175.957 175.957 175.339 0.618 RESID 80 (V): CA 64.255 64.255 60.347 3.908 RESID 80 (V): CB 31.533 31.533 32.831 -1.298 RESID 80 (V): H 8.658 8.658 8.797 -0.139 RESID 81 (I): N 128.523 128.523 129.110 -0.587 RESID 81 (I): HA 4.228 4.228 4.154 0.074 RESID 81 (I): C 175.957 175.957 175.509 0.448 RESID 81 (I): CA 61.785 61.785 62.621 -0.836 RESID 81 (I): CB 37.300 37.300 38.131 -0.831 RESID 81 (I): H 8.905 8.905 8.661 0.244 RESID 82 (S): N 112.225 112.225 125.097 -12.872 RESID 82 (S): HA 4.851 4.851 4.924 -0.073 RESID 82 (S): C 173.959 173.959 173.495 0.464 RESID 82 (S): CA 57.289 57.289 55.469 1.820 RESID 82 (S): CB 64.825 64.825 63.651 1.174 RESID 82 (S): H 7.671 7.671 8.612 -0.941 RESID 83 (D): HA 4.521 4.521 4.526 -0.005 RESID 83 (D): C 175.427 175.427 176.239 -0.812 RESID 83 (D): CA 55.078 55.078 54.929 0.149 RESID 83 (D): CB 41.727 41.727 41.077 0.650 N HA C CA CB H RESID 28 (A): 1.752 -0.245 2.044 -0.351 -1.296 1.312 RESID 29 (E): 4.252 -0.303 -0.864 1.317 1.309 0.589 RESID 30 (I): -17.994 0.348 -2.639 -4.858 4.303 -1.496 RESID 31 (S): -0.942 0.104 2.997 -0.441 -1.954 0.119 RESID 32 (G): -4.257 0.401 -3.382 1.370 1.921 0.280 RESID 33 (I): 2.157 0.865 1.090 -3.205 0.492 0.502 RESID 34 (V): 13.087 0.629 0.410 2.106 -0.015 1.358 RESID 35 (S): 5.735 -0.153 -1.707 1.024 1.482 1.527 RESID 36 (F): -7.981 0.973 3.060 0.166 -0.615 0.289 RESID 37 (G): -0.374 0.377 -0.073 -0.695 0.091 0.096 RESID 38 (K): 0.551 -0.956 1.572 2.134 -3.273 -0.739 RESID 39 (E): -0.210 -0.586 1.705 1.457 0.269 -0.445 RESID 40 (T): -4.508 0.003 0.977 0.850 0.764 -0.658 RESID 41 (K): -4.910 -0.134 0.569 -0.252 5.322 0.051 RESID 42 (G): -0.660 ----- ----- 2.397 ----- -1.130 RESID 43 (K): 0.620 0.666 0.312 -3.939 2.291 -0.095 RESID 44 (R): 0.619 0.148 -1.376 -1.411 1.172 0.839 RESID 45 (R): 6.262 0.392 0.257 -1.200 -0.417 0.769 RESID 46 (L): 8.931 -0.884 -1.945 1.695 -0.595 0.411 RESID 47 (V): 8.695 0.226 1.867 0.375 -2.309 0.099 RESID 48 (I): 3.274 -0.266 1.043 0.953 -0.621 0.735 RESID 49 (T): 7.190 -0.418 1.868 2.623 -3.292 0.029 RESID 50 (P): ----- 0.133 1.960 0.570 1.841 ----- RESID 51 (V): -5.329 -0.271 0.949 2.477 -1.180 -0.405 RESID 52 (D): -8.810 -0.183 2.070 0.726 0.507 -1.306 RESID 53 (G): -5.433 -0.148 0.960 1.281 0.469 -0.482 RESID 54 (S): 0.600 0.168 -1.811 -1.123 -0.059 -0.905 RESID 55 (D): 0.114 0.212 -2.696 1.723 -2.907 0.283 RESID 56 (P): -1.785 1.388 -2.606 -3.804 1.123 0.061 RESID 57 (Y): 7.434 0.498 -4.199 -3.708 3.565 0.143 RESID 58 (E): 4.646 1.631 -4.209 -5.237 4.913 -0.697 RESID 59 (E): -4.533 0.866 -4.156 -4.179 5.560 0.882 RESID 60 (M): 0.211 0.993 -2.497 -5.195 2.604 0.513 RESID 61 (I): 0.435 0.569 -0.024 -9.773 -5.129 1.671 RESID 62 (P): -0.655 0.191 -1.020 -2.669 0.884 -0.003 RESID 63 (K): 3.914 -0.290 -3.049 -0.900 0.382 0.035 RESID 64 (W): -9.296 -0.048 -1.294 -3.456 -1.301 -0.852 RESID 65 (R): 0.486 0.068 -2.371 -4.463 -2.126 -2.322 RESID 66 (Q): 7.738 0.124 -0.737 -2.703 -0.239 1.012 RESID 67 (L): 9.493 0.668 -1.604 -3.364 0.433 1.383 RESID 68 (N): 1.010 -0.570 -0.779 -4.127 2.885 0.295 RESID 69 (V): ----- 0.750 -1.908 -5.351 4.132 ----- RESID 70 (F): 2.026 0.154 -1.474 -2.194 2.279 0.516 RESID 71 (E): 0.837 -0.151 1.783 2.088 ----- 0.865 RESID 72 (G): 7.067 0.169 1.230 0.686 -0.719 1.604 RESID 73 (E): 0.472 -0.698 -0.127 2.852 -2.208 -0.625 RESID 74 (R): -0.575 0.460 0.141 -0.778 0.361 -0.519 RESID 75 (V): -5.324 0.468 -1.404 -3.994 1.774 0.259 RESID 76 (E): 3.830 -0.031 1.651 -3.306 -2.497 1.132 RESID 77 (R): 5.053 -1.569 2.580 3.785 -4.345 -0.198 RESID 78 (G): 4.855 ----- 1.100 3.263 0.138 0.044 RESID 79 (D): ----- -0.622 1.005 0.995 -0.586 ----- RESID 80 (V): -4.533 -0.551 0.618 3.908 -1.298 -0.139 RESID 81 (I): -0.587 0.074 0.448 -0.836 -0.831 0.244 RESID 82 (S): -12.872 -0.073 0.464 1.820 1.174 -0.941 RESID 83 (D): ----- -0.005 -0.812 0.149 0.650 ----- DATA CS_STAT_INFO N RMS: 4.652 ppm Count: 102 Average Difference: 0.174 +/- 4.672 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 116 Average Difference: -0.069 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.540 ppm Count: 100 Average Difference: 0.168 +/- 1.538 ppm DATA CS_STAT_INFO CA RMS: 2.214 ppm Count: 113 Average Difference: 0.327 +/- 2.200 ppm DATA CS_STAT_INFO CB RMS: 1.876 ppm Count: 100 Average Difference: -0.152 +/- 1.880 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 102 Average Difference: -0.083 +/- 0.673 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 122.091 6.609 RESID 27 (L): HA 5.058 5.058 4.400 0.658 RESID 27 (L): C 177.649 177.649 175.005 2.644 RESID 27 (L): CA 52.539 52.539 55.086 -2.547 RESID 27 (L): H 8.701 8.701 7.610 1.091 RESID 28 (A): N 124.154 124.154 125.342 -1.188 RESID 28 (A): HA 4.040 4.040 4.394 -0.354 RESID 28 (A): C 179.462 179.462 176.924 2.538 RESID 28 (A): CA 51.966 51.966 51.263 0.703 RESID 28 (A): CB 18.040 18.040 20.841 -2.801 RESID 28 (A): H 9.243 9.243 8.009 1.234 RESID 29 (E): N 126.521 126.521 121.201 5.320 RESID 29 (E): HA 3.936 3.936 4.623 -0.687 RESID 29 (E): C 175.569 175.569 176.391 -0.822 RESID 29 (E): CA 57.320 57.320 55.737 1.583 RESID 29 (E): CB 30.056 30.056 29.845 0.211 RESID 29 (E): H 8.342 8.342 8.438 -0.096 RESID 30 (I): N 107.034 107.034 124.320 -17.286 RESID 30 (I): HA 4.387 4.387 4.265 0.122 RESID 30 (I): C 172.899 172.899 175.354 -2.455 RESID 30 (I): CA 58.682 58.682 60.839 -2.157 RESID 30 (I): CB 42.956 42.956 38.858 4.098 RESID 30 (I): H 6.701 6.701 8.384 -1.683 RESID 31 (S): N 112.862 112.862 116.783 -3.921 RESID 31 (S): HA 4.766 4.766 4.345 0.421 RESID 31 (S): C 174.795 174.795 173.153 1.642 RESID 31 (S): CA 56.389 56.389 58.107 -1.718 RESID 31 (S): CB 64.006 64.006 64.687 -0.681 RESID 31 (S): H 7.887 7.887 8.236 -0.349 RESID 32 (G): N 110.064 110.064 110.969 -0.905 RESID 32 (G): HA 4.598 4.598 4.933 -0.335 RESID 32 (G): C 170.516 170.516 174.414 -3.898 RESID 32 (G): CA 45.741 45.741 44.511 1.230 RESID 32 (G): CB 40.988 40.988 40.436 0.552 RESID 32 (G): H 8.575 8.575 8.226 0.349 RESID 33 (I): N 120.398 120.398 119.876 0.522 RESID 33 (I): HA 4.624 4.624 3.876 0.748 RESID 33 (I): C 177.404 177.404 176.397 1.007 RESID 33 (I): CA 59.338 59.338 62.969 -3.631 RESID 33 (I): CB 38.573 38.573 38.300 0.273 RESID 33 (I): H 8.446 8.446 8.537 -0.091 RESID 34 (V): N 131.785 131.785 119.518 12.267 RESID 34 (V): HA 4.700 4.700 4.215 0.485 RESID 34 (V): C 175.243 175.243 174.668 0.575 RESID 34 (V): CA 62.628 62.628 60.221 2.408 RESID 34 (V): CB 32.815 32.815 32.809 0.005 RESID 34 (V): H 8.993 8.993 7.754 1.239 RESID 35 (S): N 122.774 122.774 115.667 7.107 RESID 35 (S): HA 4.219 4.219 4.153 0.066 RESID 35 (S): C 170.515 170.515 171.706 -1.191 RESID 35 (S): CA 58.027 58.027 57.202 0.826 RESID 35 (S): CB 65.234 65.234 64.039 1.195 RESID 35 (S): H 9.670 9.670 7.922 1.748 RESID 36 (F): N 115.035 115.035 120.785 -5.750 RESID 36 (F): HA 5.775 5.775 4.508 1.267 RESID 36 (F): C 177.567 177.567 173.762 3.805 RESID 36 (F): CA 55.897 55.897 55.844 0.053 RESID 36 (F): CB 40.663 40.663 42.527 -1.864 RESID 36 (F): H 8.500 8.500 7.777 0.723 RESID 37 (G): N 110.705 110.705 110.387 0.318 RESID 37 (G): HA 5.473 5.473 4.825 0.648 RESID 37 (G): C 173.960 173.960 173.360 0.600 RESID 37 (G): CA 43.611 43.611 43.436 0.175 RESID 37 (G): CB 32.225 32.225 30.427 1.798 RESID 37 (G): H 9.179 9.179 8.419 0.760 RESID 38 (K): N 123.737 123.737 126.346 -2.609 RESID 38 (K): HA 4.219 4.219 4.998 -0.779 RESID 38 (K): C 176.364 176.364 175.982 0.382 RESID 38 (K): CA 57.371 57.371 54.946 2.425 RESID 38 (K): CB 32.783 32.783 32.726 0.057 RESID 38 (K): H 8.716 8.716 9.258 -0.542 RESID 39 (E): N 126.129 126.129 130.149 -4.020 RESID 39 (E): HA 4.568 4.568 4.500 0.068 RESID 39 (E): C 177.118 177.118 176.224 0.894 RESID 39 (E): CA 56.716 56.716 57.399 -0.683 RESID 39 (E): CB 30.571 30.571 28.577 1.994 RESID 39 (E): H 8.582 8.582 8.620 -0.038 RESID 40 (T): N 117.595 117.595 116.256 1.339 RESID 40 (T): HA 4.543 4.543 4.931 -0.388 RESID 40 (T): C 173.063 173.063 172.146 0.917 RESID 40 (T): CA 61.057 61.057 58.767 2.290 RESID 40 (T): CB 70.968 70.968 71.226 -0.258 RESID 40 (T): H 8.202 8.202 9.038 -0.836 RESID 41 (K): N 120.682 120.682 123.078 -2.396 RESID 41 (K): HA 4.672 4.672 4.447 0.225 RESID 41 (K): C 176.162 176.162 174.959 1.203 RESID 41 (K): CA 54.311 54.311 54.376 -0.065 RESID 41 (K): CB 41.241 41.241 34.650 6.591 RESID 41 (K): H 9.220 9.220 8.801 0.419 RESID 42 (G): N 115.021 115.021 114.554 0.467 RESID 42 (G): CA 46.396 46.396 43.562 2.834 RESID 42 (G): H 7.904 7.904 7.836 0.068 RESID 43 (K): N 121.239 121.239 121.536 -0.297 RESID 43 (K): HA 4.719 4.719 4.213 0.506 RESID 43 (K): C 175.095 175.095 175.632 -0.537 RESID 43 (K): CA 54.505 54.505 59.105 -4.600 RESID 43 (K): CB 34.748 34.748 32.550 2.198 RESID 43 (K): H 8.323 8.323 8.628 -0.305 RESID 44 (R): N 118.685 118.685 120.214 -1.529 RESID 44 (R): HA 4.474 4.474 4.350 0.124 RESID 44 (R): C 174.184 174.184 175.903 -1.719 RESID 44 (R): CA 54.423 54.423 56.679 -2.256 RESID 44 (R): CB 32.619 32.619 31.631 0.988 RESID 44 (R): H 8.936 8.936 8.558 0.378 RESID 45 (R): N 126.346 126.346 118.792 7.554 RESID 45 (R): HA 5.058 5.058 4.555 0.503 RESID 45 (R): C 174.999 174.999 174.851 0.148 RESID 45 (R): CA 54.095 54.095 55.256 -1.161 RESID 45 (R): CB 32.298 32.298 32.905 -0.607 RESID 45 (R): H 8.881 8.881 8.013 0.868 RESID 46 (L): N 130.427 130.427 125.495 4.932 RESID 46 (L): HA 4.417 4.417 4.540 -0.123 RESID 46 (L): C 173.593 173.593 175.506 -1.913 RESID 46 (L): CA 55.324 55.324 54.078 1.246 RESID 46 (L): CB 43.775 43.775 42.669 1.106 RESID 46 (L): H 8.858 8.858 8.073 0.785 RESID 47 (V): N 127.940 127.940 119.048 8.892 RESID 47 (V): HA 4.973 4.973 4.515 0.458 RESID 47 (V): C 175.529 175.529 173.651 1.878 RESID 47 (V): CA 60.811 60.811 60.458 0.353 RESID 47 (V): CB 32.946 32.946 34.713 -1.767 RESID 47 (V): H 8.665 8.665 8.480 0.185 RESID 48 (I): N 124.228 124.228 122.202 2.026 RESID 48 (I): HA 4.606 4.606 4.589 0.017 RESID 48 (I): C 175.732 175.732 175.183 0.549 RESID 48 (I): CA 60.730 60.730 60.588 0.142 RESID 48 (I): CB 39.745 39.745 39.028 0.717 RESID 48 (I): H 9.374 9.374 8.611 0.763 RESID 49 (T): N 124.978 124.978 120.031 4.947 RESID 49 (T): HA 4.557 4.557 5.187 -0.630 RESID 49 (T): C 173.572 173.572 172.362 1.210 RESID 49 (T): CA 60.893 60.893 57.938 2.955 RESID 49 (T): CB 69.821 69.821 72.190 -2.369 RESID 49 (T): H 9.018 9.018 9.074 -0.056 RESID 50 (P): HA 4.804 4.804 5.065 -0.261 RESID 50 (P): C 177.913 177.913 175.940 1.973 RESID 50 (P): CA 62.777 62.777 62.476 0.301 RESID 50 (P): CB 33.684 33.684 31.895 1.789 RESID 51 (V): N 116.090 116.090 120.988 -4.898 RESID 51 (V): HA 4.200 4.200 4.036 0.164 RESID 51 (V): C 176.323 176.323 175.439 0.884 RESID 51 (V): CA 62.777 62.777 59.884 2.893 RESID 51 (V): CB 31.390 31.390 32.639 -1.248 RESID 51 (V): H 8.584 8.584 8.168 0.416 RESID 52 (D): N 118.508 118.508 126.578 -8.070 RESID 52 (D): HA 4.596 4.596 4.766 -0.170 RESID 52 (D): C 177.240 177.240 174.542 2.698 RESID 52 (D): CA 53.358 53.358 53.162 0.196 RESID 52 (D): CB 40.826 40.826 40.996 -0.170 RESID 52 (D): H 7.756 7.756 8.698 -0.942 RESID 53 (G): N 107.578 107.578 111.479 -3.901 RESID 53 (G): HA 4.599 4.599 4.729 -0.130 RESID 53 (G): C 174.652 174.652 173.409 1.243 RESID 53 (G): CA 45.577 45.577 44.267 1.310 RESID 53 (G): CB 22.478 22.478 21.457 1.021 RESID 53 (G): H 7.819 7.819 8.168 -0.349 RESID 54 (S): N 115.662 115.662 113.275 2.387 RESID 54 (S): HA 4.426 4.426 4.596 -0.170 RESID 54 (S): C 172.696 172.696 174.626 -1.930 RESID 54 (S): CA 59.010 59.010 60.077 -1.067 RESID 54 (S): CB 63.596 63.596 63.516 0.081 RESID 54 (S): H 7.827 7.827 8.749 -0.922 RESID 55 (D): N 119.004 119.004 118.773 0.231 RESID 55 (D): HA 4.806 4.806 4.549 0.257 RESID 55 (D): C 174.102 174.102 176.106 -2.004 RESID 55 (D): CA 53.849 53.849 52.486 1.363 RESID 55 (D): CB 40.335 40.335 43.149 -2.814 RESID 55 (D): H 8.114 8.114 7.735 0.379 RESID 56 (P): N 123.263 123.263 124.741 -1.478 RESID 56 (P): HA 4.634 4.634 3.891 0.743 RESID 56 (P): C 175.692 175.692 177.942 -2.250 RESID 56 (P): CA 62.941 62.941 66.158 -3.217 RESID 56 (P): CB 32.455 32.455 30.934 1.521 RESID 56 (P): H 8.869 8.869 8.571 0.298 RESID 57 (Y): N 124.973 124.973 115.240 9.733 RESID 57 (Y): HA 4.587 4.587 4.103 0.484 RESID 57 (Y): C 173.450 173.450 177.732 -4.282 RESID 57 (Y): CA 57.863 57.863 61.671 -3.808 RESID 57 (Y): CB 41.727 41.727 37.288 4.439 RESID 57 (Y): H 8.639 8.639 8.451 0.188 RESID 58 (E): N 124.075 124.075 120.464 3.611 RESID 58 (E): HA 5.699 5.699 4.078 1.621 RESID 58 (E): C 173.980 173.980 177.992 -4.012 RESID 58 (E): CA 53.686 53.686 58.570 -4.884 RESID 58 (E): CB 34.257 34.257 29.334 4.923 RESID 58 (E): H 6.719 6.719 7.456 -0.737 RESID 59 (E): N 115.961 115.961 119.808 -3.847 RESID 59 (E): HA 4.917 4.917 3.985 0.932 RESID 59 (E): C 174.143 174.143 178.147 -4.004 RESID 59 (E): CA 55.488 55.488 59.265 -3.777 RESID 59 (E): CB 34.667 34.667 28.597 6.070 RESID 59 (E): H 8.854 8.854 7.935 0.919 RESID 60 (M): N 117.652 117.652 117.874 -0.222 RESID 60 (M): HA 4.973 4.973 3.981 0.992 RESID 60 (M): C 175.305 175.305 178.168 -2.863 RESID 60 (M): CA 53.849 53.849 58.272 -4.423 RESID 60 (M): CB 34.830 34.830 31.974 2.856 RESID 60 (M): H 8.938 8.938 8.058 0.880 RESID 61 (I): N 118.458 118.458 118.837 -0.379 RESID 61 (I): HA 4.493 4.493 3.813 0.680 RESID 61 (I): C 179.326 179.326 179.304 0.022 RESID 61 (I): CA 54.500 54.500 64.362 -9.862 RESID 61 (I): CB 32.420 32.420 37.708 -5.288 RESID 61 (I): H 8.942 8.942 7.400 1.542 RESID 62 (P): N 119.807 119.807 119.728 0.079 RESID 62 (P): HA 4.326 4.326 4.303 0.023 RESID 62 (P): C 178.789 178.789 179.863 -1.074 RESID 62 (P): CA 63.351 63.351 65.536 -2.185 RESID 62 (P): CB 42.217 42.217 41.653 0.564 RESID 62 (P): H 8.627 8.627 7.639 0.988 RESID 63 (K): N 122.363 122.363 119.747 2.616 RESID 63 (K): HA 3.794 3.794 3.610 0.184 RESID 63 (K): C 175.284 175.284 177.596 -2.312 RESID 63 (K): CA 58.928 58.928 59.348 -0.420 RESID 63 (K): CB 31.882 31.882 31.483 0.399 RESID 63 (K): H 8.629 8.629 8.497 0.132 RESID 64 (W): N 110.966 110.966 119.398 -8.432 RESID 64 (W): HA 4.558 4.558 4.497 0.061 RESID 64 (W): C 177.281 177.281 178.367 -1.086 RESID 64 (W): CA 55.979 55.979 59.499 -3.521 RESID 64 (W): CB 28.524 28.524 29.981 -1.457 RESID 64 (W): H 6.689 6.689 7.333 -0.644 RESID 65 (R): N 120.429 120.429 119.250 1.179 RESID 65 (R): HA 4.172 4.172 4.134 0.038 RESID 65 (R): C 176.059 176.059 178.456 -2.397 RESID 65 (R): CA 55.324 55.324 59.844 -4.520 RESID 65 (R): CB 28.520 28.520 30.753 -2.233 RESID 65 (R): H 6.450 6.450 8.111 -1.661 RESID 66 (Q): N 125.132 125.132 116.977 8.155 RESID 66 (Q): HA 4.285 4.285 4.353 -0.068 RESID 66 (Q): C 176.283 176.283 177.111 -0.828 RESID 66 (Q): CA 55.651 55.651 58.288 -2.637 RESID 66 (Q): CB 28.933 28.933 29.608 -0.675 RESID 66 (Q): H 9.430 9.430 8.303 1.127 RESID 67 (L): N 127.081 127.081 118.269 8.812 RESID 67 (L): HA 4.973 4.973 4.407 0.566 RESID 67 (L): C 177.179 177.179 178.958 -1.779 RESID 67 (L): CA 53.686 53.686 57.128 -3.442 RESID 67 (L): CB 43.939 43.939 43.416 0.523 RESID 67 (L): H 8.971 8.971 7.747 1.224 RESID 68 (N): N 118.458 118.458 117.996 0.462 RESID 68 (N): HA 4.775 4.775 5.067 -0.292 RESID 68 (N): C 174.265 174.265 174.474 -0.209 RESID 68 (N): CA 52.950 52.950 56.419 -3.469 RESID 68 (N): CB 39.499 39.499 35.751 3.748 RESID 68 (N): H 8.898 8.898 8.577 0.321 RESID 69 (V): HA 4.813 4.813 4.092 0.721 RESID 69 (V): C 173.389 173.389 175.561 -2.172 RESID 69 (V): CA 58.272 58.272 63.364 -5.092 RESID 69 (V): CB 34.912 34.912 31.043 3.869 RESID 70 (F): N 118.947 118.947 115.963 2.984 RESID 70 (F): HA 4.898 4.898 4.649 0.249 RESID 70 (F): C 174.591 174.591 176.085 -1.494 RESID 70 (F): CA 55.569 55.569 57.858 -2.289 RESID 70 (F): CB 41.727 41.727 39.390 2.337 RESID 70 (F): H 8.261 8.261 7.679 0.582 RESID 71 (E): N 119.246 119.246 117.455 1.791 RESID 71 (E): HA 3.775 3.775 3.970 -0.195 RESID 71 (E): C 177.200 177.200 175.755 1.445 RESID 71 (E): CA 58.424 58.424 55.938 2.486 RESID 71 (E): H 8.706 8.706 7.547 1.159 RESID 72 (G): N 114.762 114.762 109.389 5.373 RESID 72 (G): HA 4.924 4.924 4.632 0.292 RESID 72 (G): C 174.204 174.204 173.756 0.448 RESID 72 (G): CA 44.922 44.922 43.665 1.257 RESID 72 (G): CB 42.000 42.000 40.345 1.655 RESID 72 (G): H 9.345 9.345 8.060 1.285 RESID 73 (E): N 121.519 121.519 126.444 -4.925 RESID 73 (E): HA 4.190 4.190 4.528 -0.338 RESID 73 (E): C 174.836 174.836 176.224 -1.388 RESID 73 (E): CA 56.880 56.880 54.620 2.260 RESID 73 (E): CB 30.899 30.899 30.129 0.770 RESID 73 (E): H 7.866 7.866 8.803 -0.937 RESID 74 (R): N 122.680 122.680 123.154 -0.474 RESID 74 (R): HA 4.870 4.870 4.071 0.799 RESID 74 (R): C 176.222 176.222 175.700 0.522 RESID 74 (R): CA 55.488 55.488 57.300 -1.812 RESID 74 (R): CB 31.145 31.145 30.215 0.930 RESID 74 (R): H 8.446 8.446 8.307 0.139 RESID 75 (V): N 118.810 118.810 126.670 -7.860 RESID 75 (V): HA 4.738 4.738 4.256 0.482 RESID 75 (V): C 174.877 174.877 176.235 -1.358 RESID 75 (V): CA 58.846 58.846 63.142 -4.296 RESID 75 (V): CB 35.076 35.076 32.893 2.183 RESID 75 (V): H 9.151 9.151 8.882 0.269 RESID 76 (E): N 123.487 123.487 118.961 4.526 RESID 76 (E): HA 4.615 4.615 4.726 -0.111 RESID 76 (E): C 175.631 175.631 174.293 1.338 RESID 76 (E): CA 53.112 53.112 55.361 -2.249 RESID 76 (E): CB 31.390 31.390 34.318 -2.928 RESID 76 (E): H 8.787 8.787 8.318 0.469 RESID 77 (R): N 122.407 122.407 119.662 2.745 RESID 77 (R): HA 3.351 3.351 5.194 -1.843 RESID 77 (R): C 177.220 177.220 174.352 2.868 RESID 77 (R): CA 57.693 57.693 53.552 4.141 RESID 77 (R): CB 29.342 29.342 34.062 -4.720 RESID 77 (R): H 8.160 8.160 8.339 -0.179 RESID 78 (G): N 116.273 116.273 115.554 0.719 RESID 78 (G): C 173.715 173.715 172.602 1.113 RESID 78 (G): CA 44.840 44.840 41.424 3.416 RESID 78 (G): CB 31.660 31.660 32.125 -0.465 RESID 78 (G): H 9.194 9.194 8.833 0.361 RESID 79 (D): HA 4.540 4.540 5.097 -0.557 RESID 79 (D): C 176.099 176.099 176.027 0.072 RESID 79 (D): CA 54.669 54.669 53.364 1.305 RESID 79 (D): CB 40.826 40.826 42.030 -1.204 RESID 80 (V): N 120.501 120.501 120.312 0.189 RESID 80 (V): HA 3.800 3.800 4.056 -0.256 RESID 80 (V): C 175.957 175.957 176.424 -0.467 RESID 80 (V): CA 64.255 64.255 61.868 2.387 RESID 80 (V): CB 31.533 31.533 29.867 1.666 RESID 80 (V): H 8.658 8.658 8.371 0.287 RESID 81 (I): N 128.523 128.523 128.294 0.229 RESID 81 (I): HA 4.228 4.228 4.147 0.081 RESID 81 (I): C 175.957 175.957 174.998 0.959 RESID 81 (I): CA 61.785 61.785 61.249 0.535 RESID 81 (I): CB 37.300 37.300 37.515 -0.215 RESID 81 (I): H 8.905 8.905 8.258 0.647 RESID 82 (S): N 112.225 112.225 124.279 -12.054 RESID 82 (S): HA 4.851 4.851 4.956 -0.105 RESID 82 (S): C 173.959 173.959 172.126 1.833 RESID 82 (S): CA 57.289 57.289 56.329 0.960 RESID 82 (S): CB 64.825 64.825 63.344 1.481 RESID 82 (S): H 7.671 7.671 8.289 -0.618 RESID 83 (D): HA 4.521 4.521 4.863 -0.342 RESID 83 (D): C 175.427 175.427 175.692 -0.265 RESID 83 (D): CA 55.078 55.078 53.352 1.726 RESID 83 (D): CB 41.727 41.727 39.723 2.004 N HA C CA CB H RESID 28 (A): -1.188 -0.354 2.538 0.703 -2.801 1.234 RESID 29 (E): 5.320 -0.687 -0.822 1.583 0.211 -0.096 RESID 30 (I): -17.286 0.122 -2.455 -2.157 4.098 -1.683 RESID 31 (S): -3.921 0.421 1.642 -1.718 -0.681 -0.349 RESID 32 (G): -0.905 -0.335 -3.898 1.230 0.552 0.349 RESID 33 (I): 0.522 0.748 1.007 -3.631 0.273 -0.091 RESID 34 (V): 12.267 0.485 0.575 2.408 0.005 1.239 RESID 35 (S): 7.107 0.066 -1.191 0.826 1.195 1.748 RESID 36 (F): -5.750 1.267 3.805 0.053 -1.864 0.723 RESID 37 (G): 0.318 0.648 0.600 0.175 1.798 0.760 RESID 38 (K): -2.609 -0.779 0.382 2.425 0.057 -0.542 RESID 39 (E): -4.020 0.068 0.894 -0.683 1.994 -0.038 RESID 40 (T): 1.339 -0.388 0.917 2.290 -0.258 -0.836 RESID 41 (K): -2.396 0.225 1.203 -0.065 6.591 0.419 RESID 42 (G): 0.467 ----- ----- 2.834 ----- 0.068 RESID 43 (K): -0.297 0.506 -0.537 -4.600 2.198 -0.305 RESID 44 (R): -1.529 0.124 -1.719 -2.256 0.988 0.378 RESID 45 (R): 7.554 0.503 0.148 -1.161 -0.607 0.868 RESID 46 (L): 4.932 -0.123 -1.913 1.246 1.106 0.785 RESID 47 (V): 8.892 0.458 1.878 0.353 -1.767 0.185 RESID 48 (I): 2.026 0.017 0.549 0.142 0.717 0.763 RESID 49 (T): 4.947 -0.630 1.210 2.955 -2.369 -0.056 RESID 50 (P): ----- -0.261 1.973 0.301 1.789 ----- RESID 51 (V): -4.898 0.164 0.884 2.893 -1.248 0.416 RESID 52 (D): -8.070 -0.170 2.698 0.196 -0.170 -0.942 RESID 53 (G): -3.901 -0.130 1.243 1.310 1.021 -0.349 RESID 54 (S): 2.387 -0.170 -1.930 -1.067 0.081 -0.922 RESID 55 (D): 0.231 0.257 -2.004 1.363 -2.814 0.379 RESID 56 (P): -1.478 0.743 -2.250 -3.217 1.521 0.298 RESID 57 (Y): 9.733 0.484 -4.282 -3.808 4.439 0.188 RESID 58 (E): 3.611 1.621 -4.012 -4.884 4.923 -0.737 RESID 59 (E): -3.847 0.932 -4.004 -3.777 6.070 0.919 RESID 60 (M): -0.222 0.992 -2.863 -4.423 2.856 0.880 RESID 61 (I): -0.379 0.680 0.022 -9.862 -5.288 1.542 RESID 62 (P): 0.079 0.023 -1.074 -2.185 0.564 0.988 RESID 63 (K): 2.616 0.184 -2.312 -0.420 0.399 0.132 RESID 64 (W): -8.432 0.061 -1.086 -3.521 -1.457 -0.644 RESID 65 (R): 1.179 0.038 -2.397 -4.520 -2.233 -1.661 RESID 66 (Q): 8.155 -0.068 -0.828 -2.637 -0.675 1.127 RESID 67 (L): 8.812 0.566 -1.779 -3.442 0.523 1.224 RESID 68 (N): 0.462 -0.292 -0.209 -3.469 3.748 0.321 RESID 69 (V): ----- 0.721 -2.172 -5.092 3.869 ----- RESID 70 (F): 2.984 0.249 -1.494 -2.289 2.337 0.582 RESID 71 (E): 1.791 -0.195 1.445 2.486 ----- 1.159 RESID 72 (G): 5.373 0.292 0.448 1.257 1.655 1.285 RESID 73 (E): -4.925 -0.338 -1.388 2.260 0.770 -0.937 RESID 74 (R): -0.474 0.799 0.522 -1.812 0.930 0.139 RESID 75 (V): -7.860 0.482 -1.358 -4.296 2.183 0.269 RESID 76 (E): 4.526 -0.111 1.338 -2.249 -2.928 0.469 RESID 77 (R): 2.745 -1.843 2.868 4.141 -4.720 -0.179 RESID 78 (G): 0.719 ----- 1.113 3.416 -0.465 0.361 RESID 79 (D): ----- -0.557 0.072 1.305 -1.204 ----- RESID 80 (V): 0.189 -0.256 -0.467 2.387 1.666 0.287 RESID 81 (I): 0.229 0.081 0.959 0.535 -0.215 0.647 RESID 82 (S): -12.054 -0.105 1.833 0.960 1.481 -0.618 RESID 83 (D): ----- -0.342 -0.265 1.726 2.004 ----- DATA CS_STAT_INFO N RMS: 4.490 ppm Count: 102 Average Difference: 0.271 +/- 4.504 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 116 Average Difference: -0.088 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.549 ppm Count: 100 Average Difference: 0.148 +/- 1.550 ppm DATA CS_STAT_INFO CA RMS: 2.139 ppm Count: 113 Average Difference: 0.254 +/- 2.133 ppm DATA CS_STAT_INFO CB RMS: 1.972 ppm Count: 100 Average Difference: -0.464 +/- 1.926 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 102 Average Difference: -0.204 +/- 0.681 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 124.863 3.837 RESID 27 (L): HA 5.058 5.058 4.301 0.757 RESID 27 (L): C 177.649 177.649 175.229 2.420 RESID 27 (L): CA 52.539 52.539 55.634 -3.095 RESID 27 (L): H 8.701 8.701 8.210 0.491 RESID 28 (A): N 124.154 124.154 121.182 2.972 RESID 28 (A): HA 4.040 4.040 4.534 -0.494 RESID 28 (A): C 179.462 179.462 176.048 3.414 RESID 28 (A): CA 51.966 51.966 52.090 -0.124 RESID 28 (A): CB 18.040 18.040 20.233 -2.193 RESID 28 (A): H 9.243 9.243 8.029 1.214 RESID 29 (E): N 126.521 126.521 121.384 5.137 RESID 29 (E): HA 3.936 3.936 4.510 -0.574 RESID 29 (E): C 175.569 175.569 174.881 0.688 RESID 29 (E): CA 57.320 57.320 57.393 -0.073 RESID 29 (E): CB 30.056 30.056 31.074 -1.018 RESID 29 (E): H 8.342 8.342 7.957 0.385 RESID 30 (I): N 107.034 107.034 126.425 -19.391 RESID 30 (I): HA 4.387 4.387 4.174 0.213 RESID 30 (I): C 172.899 172.899 175.452 -2.553 RESID 30 (I): CA 58.682 58.682 61.651 -2.969 RESID 30 (I): CB 42.956 42.956 38.869 4.087 RESID 30 (I): H 6.701 6.701 8.404 -1.703 RESID 31 (S): N 112.862 112.862 118.099 -5.237 RESID 31 (S): HA 4.766 4.766 4.646 0.120 RESID 31 (S): C 174.795 174.795 172.405 2.390 RESID 31 (S): CA 56.389 56.389 56.849 -0.460 RESID 31 (S): CB 64.006 64.006 66.690 -2.684 RESID 31 (S): H 7.887 7.887 7.742 0.145 RESID 32 (G): N 110.064 110.064 111.347 -1.283 RESID 32 (G): HA 4.598 4.598 5.029 -0.431 RESID 32 (G): C 170.516 170.516 174.724 -4.208 RESID 32 (G): CA 45.741 45.741 44.705 1.036 RESID 32 (G): CB 40.988 40.988 40.879 0.109 RESID 32 (G): H 8.575 8.575 8.383 0.192 RESID 33 (I): N 120.398 120.398 118.013 2.385 RESID 33 (I): HA 4.624 4.624 3.875 0.749 RESID 33 (I): C 177.404 177.404 176.494 0.910 RESID 33 (I): CA 59.338 59.338 62.883 -3.545 RESID 33 (I): CB 38.573 38.573 37.923 0.650 RESID 33 (I): H 8.446 8.446 8.012 0.434 RESID 34 (V): N 131.785 131.785 119.105 12.680 RESID 34 (V): HA 4.700 4.700 4.103 0.597 RESID 34 (V): C 175.243 175.243 175.087 0.156 RESID 34 (V): CA 62.628 62.628 60.629 2.000 RESID 34 (V): CB 32.815 32.815 32.460 0.355 RESID 34 (V): H 8.993 8.993 7.641 1.352 RESID 35 (S): N 122.774 122.774 117.069 5.705 RESID 35 (S): HA 4.219 4.219 4.441 -0.222 RESID 35 (S): C 170.515 170.515 172.709 -2.194 RESID 35 (S): CA 58.027 58.027 57.043 0.984 RESID 35 (S): CB 65.234 65.234 62.869 2.365 RESID 35 (S): H 9.670 9.670 8.149 1.521 RESID 36 (F): N 115.035 115.035 121.543 -6.508 RESID 36 (F): HA 5.775 5.775 4.693 1.082 RESID 36 (F): C 177.567 177.567 174.534 3.033 RESID 36 (F): CA 55.897 55.897 56.453 -0.556 RESID 36 (F): CB 40.663 40.663 41.503 -0.840 RESID 36 (F): H 8.500 8.500 7.473 1.027 RESID 37 (G): N 110.705 110.705 109.192 1.513 RESID 37 (G): HA 5.473 5.473 5.087 0.386 RESID 37 (G): C 173.960 173.960 173.283 0.677 RESID 37 (G): CA 43.611 43.611 43.938 -0.327 RESID 37 (G): CB 32.225 32.225 33.248 -1.022 RESID 37 (G): H 9.179 9.179 8.521 0.658 RESID 38 (K): N 123.737 123.737 123.681 0.056 RESID 38 (K): HA 4.219 4.219 5.019 -0.800 RESID 38 (K): C 176.364 176.364 175.043 1.321 RESID 38 (K): CA 57.371 57.371 55.044 2.327 RESID 38 (K): CB 32.783 32.783 35.172 -2.389 RESID 38 (K): H 8.716 8.716 9.382 -0.666 RESID 39 (E): N 126.129 126.129 129.177 -3.048 RESID 39 (E): HA 4.568 4.568 4.951 -0.383 RESID 39 (E): C 177.118 177.118 175.910 1.208 RESID 39 (E): CA 56.716 56.716 57.336 -0.620 RESID 39 (E): CB 30.571 30.571 29.964 0.607 RESID 39 (E): H 8.582 8.582 9.034 -0.452 RESID 40 (T): N 117.595 117.595 117.103 0.492 RESID 40 (T): HA 4.543 4.543 4.854 -0.311 RESID 40 (T): C 173.063 173.063 172.020 1.043 RESID 40 (T): CA 61.057 61.057 58.873 2.183 RESID 40 (T): CB 70.968 70.968 71.616 -0.648 RESID 40 (T): H 8.202 8.202 9.088 -0.886 RESID 41 (K): N 120.682 120.682 123.809 -3.127 RESID 41 (K): HA 4.672 4.672 4.869 -0.197 RESID 41 (K): C 176.162 176.162 175.113 1.049 RESID 41 (K): CA 54.311 54.311 54.416 -0.104 RESID 41 (K): CB 41.241 41.241 35.377 5.864 RESID 41 (K): H 9.220 9.220 8.531 0.689 RESID 42 (G): N 115.021 115.021 114.331 0.690 RESID 42 (G): CA 46.396 46.396 43.537 2.859 RESID 42 (G): H 7.904 7.904 8.766 -0.862 RESID 43 (K): N 121.239 121.239 120.043 1.196 RESID 43 (K): HA 4.719 4.719 4.072 0.647 RESID 43 (K): C 175.095 175.095 174.982 0.113 RESID 43 (K): CA 54.505 54.505 59.278 -4.773 RESID 43 (K): CB 34.748 34.748 32.462 2.286 RESID 43 (K): H 8.323 8.323 8.409 -0.086 RESID 44 (R): N 118.685 118.685 118.260 0.425 RESID 44 (R): HA 4.474 4.474 4.357 0.117 RESID 44 (R): C 174.184 174.184 175.659 -1.475 RESID 44 (R): CA 54.423 54.423 56.456 -2.033 RESID 44 (R): CB 32.619 32.619 31.290 1.329 RESID 44 (R): H 8.936 8.936 8.092 0.844 RESID 45 (R): N 126.346 126.346 119.192 7.154 RESID 45 (R): HA 5.058 5.058 4.453 0.605 RESID 45 (R): C 174.999 174.999 175.100 -0.101 RESID 45 (R): CA 54.095 54.095 56.870 -2.775 RESID 45 (R): CB 32.298 32.298 31.630 0.669 RESID 45 (R): H 8.881 8.881 8.361 0.520 RESID 46 (L): N 130.427 130.427 121.615 8.812 RESID 46 (L): HA 4.417 4.417 5.313 -0.896 RESID 46 (L): C 173.593 173.593 175.650 -2.057 RESID 46 (L): CA 55.324 55.324 53.939 1.385 RESID 46 (L): CB 43.775 43.775 45.590 -1.815 RESID 46 (L): H 8.858 8.858 8.609 0.249 RESID 47 (V): N 127.940 127.940 118.020 9.920 RESID 47 (V): HA 4.973 4.973 4.550 0.423 RESID 47 (V): C 175.529 175.529 173.356 2.173 RESID 47 (V): CA 60.811 60.811 61.328 -0.517 RESID 47 (V): CB 32.946 32.946 33.517 -0.571 RESID 47 (V): H 8.665 8.665 8.609 0.056 RESID 48 (I): N 124.228 124.228 122.072 2.156 RESID 48 (I): HA 4.606 4.606 4.632 -0.026 RESID 48 (I): C 175.732 175.732 174.896 0.836 RESID 48 (I): CA 60.730 60.730 60.570 0.160 RESID 48 (I): CB 39.745 39.745 39.513 0.232 RESID 48 (I): H 9.374 9.374 8.638 0.736 RESID 49 (T): N 124.978 124.978 120.117 4.861 RESID 49 (T): HA 4.557 4.557 5.182 -0.625 RESID 49 (T): C 173.572 173.572 171.766 1.806 RESID 49 (T): CA 60.893 60.893 57.919 2.974 RESID 49 (T): CB 69.821 69.821 72.439 -2.618 RESID 49 (T): H 9.018 9.018 9.103 -0.085 RESID 50 (P): HA 4.804 4.804 4.236 0.568 RESID 50 (P): C 177.913 177.913 175.509 2.404 RESID 50 (P): CA 62.777 62.777 62.569 0.208 RESID 50 (P): CB 33.684 33.684 31.294 2.390 RESID 51 (V): N 116.090 116.090 120.945 -4.855 RESID 51 (V): HA 4.200 4.200 4.104 0.096 RESID 51 (V): C 176.323 176.323 174.885 1.438 RESID 51 (V): CA 62.777 62.777 59.956 2.821 RESID 51 (V): CB 31.390 31.390 32.706 -1.316 RESID 51 (V): H 8.584 8.584 8.547 0.037 RESID 52 (D): N 118.508 118.508 127.029 -8.521 RESID 52 (D): HA 4.596 4.596 4.797 -0.201 RESID 52 (D): C 177.240 177.240 175.031 2.209 RESID 52 (D): CA 53.358 53.358 53.127 0.231 RESID 52 (D): CB 40.826 40.826 40.438 0.388 RESID 52 (D): H 7.756 7.756 8.705 -0.949 RESID 53 (G): N 107.578 107.578 112.440 -4.862 RESID 53 (G): HA 4.599 4.599 4.845 -0.246 RESID 53 (G): C 174.652 174.652 173.469 1.183 RESID 53 (G): CA 45.577 45.577 44.014 1.563 RESID 53 (G): CB 22.478 22.478 21.446 1.032 RESID 53 (G): H 7.819 7.819 8.380 -0.561 RESID 54 (S): N 115.662 115.662 112.996 2.666 RESID 54 (S): HA 4.426 4.426 4.478 -0.052 RESID 54 (S): C 172.696 172.696 174.508 -1.812 RESID 54 (S): CA 59.010 59.010 59.859 -0.849 RESID 54 (S): CB 63.596 63.596 63.978 -0.382 RESID 54 (S): H 7.827 7.827 8.616 -0.789 RESID 55 (D): N 119.004 119.004 119.990 -0.986 RESID 55 (D): HA 4.806 4.806 4.626 0.180 RESID 55 (D): C 174.102 174.102 176.834 -2.732 RESID 55 (D): CA 53.849 53.849 52.759 1.090 RESID 55 (D): CB 40.335 40.335 43.062 -2.727 RESID 55 (D): H 8.114 8.114 7.967 0.147 RESID 56 (P): N 123.263 123.263 124.334 -1.071 RESID 56 (P): HA 4.634 4.634 3.804 0.830 RESID 56 (P): C 175.692 175.692 179.202 -3.510 RESID 56 (P): CA 62.941 62.941 66.985 -4.044 RESID 56 (P): CB 32.455 32.455 30.793 1.662 RESID 56 (P): H 8.869 8.869 8.607 0.262 RESID 57 (Y): N 124.973 124.973 118.241 6.732 RESID 57 (Y): HA 4.587 4.587 4.202 0.385 RESID 57 (Y): C 173.450 173.450 177.684 -4.234 RESID 57 (Y): CA 57.863 57.863 61.364 -3.501 RESID 57 (Y): CB 41.727 41.727 38.120 3.607 RESID 57 (Y): H 8.639 8.639 8.262 0.377 RESID 58 (E): N 124.075 124.075 119.368 4.707 RESID 58 (E): HA 5.699 5.699 4.032 1.667 RESID 58 (E): C 173.980 173.980 178.224 -4.244 RESID 58 (E): CA 53.686 53.686 59.234 -5.548 RESID 58 (E): CB 34.257 34.257 29.151 5.106 RESID 58 (E): H 6.719 6.719 8.405 -1.686 RESID 59 (E): N 115.961 115.961 118.783 -2.822 RESID 59 (E): HA 4.917 4.917 3.994 0.923 RESID 59 (E): C 174.143 174.143 178.193 -4.050 RESID 59 (E): CA 55.488 55.488 59.163 -3.675 RESID 59 (E): CB 34.667 34.667 28.553 6.114 RESID 59 (E): H 8.854 8.854 7.787 1.067 RESID 60 (M): N 117.652 117.652 118.524 -0.872 RESID 60 (M): HA 4.973 4.973 4.018 0.955 RESID 60 (M): C 175.305 175.305 177.931 -2.626 RESID 60 (M): CA 53.849 53.849 58.436 -4.587 RESID 60 (M): CB 34.830 34.830 32.132 2.698 RESID 60 (M): H 8.938 8.938 8.031 0.907 RESID 61 (I): N 118.458 118.458 119.175 -0.717 RESID 61 (I): HA 4.493 4.493 3.876 0.617 RESID 61 (I): C 179.326 179.326 178.957 0.369 RESID 61 (I): CA 54.500 54.500 64.092 -9.592 RESID 61 (I): CB 32.420 32.420 37.468 -5.048 RESID 61 (I): H 8.942 8.942 7.701 1.241 RESID 62 (P): N 119.807 119.807 121.363 -1.556 RESID 62 (P): HA 4.326 4.326 4.212 0.114 RESID 62 (P): C 178.789 178.789 179.851 -1.062 RESID 62 (P): CA 63.351 63.351 65.712 -2.361 RESID 62 (P): CB 42.217 42.217 41.642 0.575 RESID 62 (P): H 8.627 8.627 7.627 1.000 RESID 63 (K): N 122.363 122.363 118.844 3.519 RESID 63 (K): HA 3.794 3.794 4.021 -0.227 RESID 63 (K): C 175.284 175.284 178.282 -2.998 RESID 63 (K): CA 58.928 58.928 59.534 -0.606 RESID 63 (K): CB 31.882 31.882 31.474 0.409 RESID 63 (K): H 8.629 8.629 8.599 0.030 RESID 64 (W): N 110.966 110.966 119.666 -8.700 RESID 64 (W): HA 4.558 4.558 4.562 -0.004 RESID 64 (W): C 177.281 177.281 178.365 -1.084 RESID 64 (W): CA 55.979 55.979 59.504 -3.525 RESID 64 (W): CB 28.524 28.524 29.990 -1.466 RESID 64 (W): H 6.689 6.689 7.446 -0.757 RESID 65 (R): N 120.429 120.429 119.724 0.705 RESID 65 (R): HA 4.172 4.172 4.146 0.026 RESID 65 (R): C 176.059 176.059 178.469 -2.410 RESID 65 (R): CA 55.324 55.324 59.639 -4.314 RESID 65 (R): CB 28.520 28.520 30.738 -2.218 RESID 65 (R): H 6.450 6.450 8.540 -2.090 RESID 66 (Q): N 125.132 125.132 117.612 7.520 RESID 66 (Q): HA 4.285 4.285 4.221 0.064 RESID 66 (Q): C 176.283 176.283 176.736 -0.453 RESID 66 (Q): CA 55.651 55.651 58.414 -2.763 RESID 66 (Q): CB 28.933 28.933 29.534 -0.601 RESID 66 (Q): H 9.430 9.430 8.518 0.912 RESID 67 (L): N 127.081 127.081 117.728 9.353 RESID 67 (L): HA 4.973 4.973 4.244 0.729 RESID 67 (L): C 177.179 177.179 179.119 -1.940 RESID 67 (L): CA 53.686 53.686 57.637 -3.951 RESID 67 (L): CB 43.939 43.939 43.367 0.572 RESID 67 (L): H 8.971 8.971 7.779 1.192 RESID 68 (N): N 118.458 118.458 117.832 0.626 RESID 68 (N): HA 4.775 4.775 4.781 -0.006 RESID 68 (N): C 174.265 174.265 175.191 -0.926 RESID 68 (N): CA 52.950 52.950 57.157 -4.207 RESID 68 (N): CB 39.499 39.499 35.823 3.676 RESID 68 (N): H 8.898 8.898 8.720 0.178 RESID 69 (V): HA 4.813 4.813 3.934 0.879 RESID 69 (V): C 173.389 173.389 175.832 -2.443 RESID 69 (V): CA 58.272 58.272 64.295 -6.023 RESID 69 (V): CB 34.912 34.912 30.685 4.227 RESID 70 (F): N 118.947 118.947 116.505 2.442 RESID 70 (F): HA 4.898 4.898 4.758 0.140 RESID 70 (F): C 174.591 174.591 176.301 -1.710 RESID 70 (F): CA 55.569 55.569 57.525 -1.956 RESID 70 (F): CB 41.727 41.727 39.367 2.360 RESID 70 (F): H 8.261 8.261 7.685 0.576 RESID 71 (E): N 119.246 119.246 117.914 1.332 RESID 71 (E): HA 3.775 3.775 4.012 -0.237 RESID 71 (E): C 177.200 177.200 176.240 0.960 RESID 71 (E): CA 58.424 58.424 56.378 2.046 RESID 71 (E): H 8.706 8.706 7.953 0.753 RESID 72 (G): N 114.762 114.762 110.243 4.519 RESID 72 (G): HA 4.924 4.924 4.537 0.387 RESID 72 (G): C 174.204 174.204 173.768 0.436 RESID 72 (G): CA 44.922 44.922 43.989 0.933 RESID 72 (G): CB 42.000 42.000 38.761 3.239 RESID 72 (G): H 9.345 9.345 7.863 1.482 RESID 73 (E): N 121.519 121.519 125.342 -3.823 RESID 73 (E): HA 4.190 4.190 4.449 -0.259 RESID 73 (E): C 174.836 174.836 176.334 -1.498 RESID 73 (E): CA 56.880 56.880 55.133 1.747 RESID 73 (E): CB 30.899 30.899 30.453 0.446 RESID 73 (E): H 7.866 7.866 8.374 -0.508 RESID 74 (R): N 122.680 122.680 123.304 -0.624 RESID 74 (R): HA 4.870 4.870 4.211 0.659 RESID 74 (R): C 176.222 176.222 176.358 -0.136 RESID 74 (R): CA 55.488 55.488 56.942 -1.454 RESID 74 (R): CB 31.145 31.145 30.534 0.611 RESID 74 (R): H 8.446 8.446 8.478 -0.032 RESID 75 (V): N 118.810 118.810 122.665 -3.855 RESID 75 (V): HA 4.738 4.738 4.334 0.404 RESID 75 (V): C 174.877 174.877 176.199 -1.322 RESID 75 (V): CA 58.846 58.846 61.948 -3.102 RESID 75 (V): CB 35.076 35.076 33.189 1.887 RESID 75 (V): H 9.151 9.151 8.966 0.185 RESID 76 (E): N 123.487 123.487 120.088 3.399 RESID 76 (E): HA 4.615 4.615 4.774 -0.159 RESID 76 (E): C 175.631 175.631 174.233 1.398 RESID 76 (E): CA 53.112 53.112 55.562 -2.450 RESID 76 (E): CB 31.390 31.390 34.369 -2.979 RESID 76 (E): H 8.787 8.787 7.776 1.011 RESID 77 (R): N 122.407 122.407 116.306 6.101 RESID 77 (R): HA 3.351 3.351 4.860 -1.509 RESID 77 (R): C 177.220 177.220 174.902 2.318 RESID 77 (R): CA 57.693 57.693 53.731 3.962 RESID 77 (R): CB 29.342 29.342 34.116 -4.774 RESID 77 (R): H 8.160 8.160 8.379 -0.219 RESID 78 (G): N 116.273 116.273 110.650 5.623 RESID 78 (G): C 173.715 173.715 172.536 1.179 RESID 78 (G): CA 44.840 44.840 41.772 3.068 RESID 78 (G): CB 31.660 31.660 32.090 -0.430 RESID 78 (G): H 9.194 9.194 8.822 0.372 RESID 79 (D): HA 4.540 4.540 5.096 -0.556 RESID 79 (D): C 176.099 176.099 175.353 0.746 RESID 79 (D): CA 54.669 54.669 53.774 0.895 RESID 79 (D): CB 40.826 40.826 41.458 -0.631 RESID 80 (V): N 120.501 120.501 126.167 -5.666 RESID 80 (V): HA 3.800 3.800 4.292 -0.492 RESID 80 (V): C 175.957 175.957 175.448 0.509 RESID 80 (V): CA 64.255 64.255 61.688 2.567 RESID 80 (V): CB 31.533 31.533 32.723 -1.190 RESID 80 (V): H 8.658 8.658 8.727 -0.069 RESID 81 (I): N 128.523 128.523 127.250 1.273 RESID 81 (I): HA 4.228 4.228 4.099 0.129 RESID 81 (I): C 175.957 175.957 175.384 0.573 RESID 81 (I): CA 61.785 61.785 62.281 -0.496 RESID 81 (I): CB 37.300 37.300 38.495 -1.195 RESID 81 (I): H 8.905 8.905 8.576 0.329 RESID 82 (S): N 112.225 112.225 123.960 -11.735 RESID 82 (S): HA 4.851 4.851 4.916 -0.065 RESID 82 (S): C 173.959 173.959 172.799 1.160 RESID 82 (S): CA 57.289 57.289 55.422 1.867 RESID 82 (S): CB 64.825 64.825 63.452 1.373 RESID 82 (S): H 7.671 7.671 8.370 -0.699 RESID 83 (D): HA 4.521 4.521 4.607 -0.086 RESID 83 (D): C 175.427 175.427 175.552 -0.125 RESID 83 (D): CA 55.078 55.078 54.476 0.602 RESID 83 (D): CB 41.727 41.727 41.400 0.327 N HA C CA CB H RESID 28 (A): 2.972 -0.494 3.414 -0.124 -2.193 1.214 RESID 29 (E): 5.137 -0.574 0.688 -0.073 -1.018 0.385 RESID 30 (I): -19.391 0.213 -2.553 -2.969 4.087 -1.703 RESID 31 (S): -5.237 0.120 2.390 -0.460 -2.684 0.145 RESID 32 (G): -1.283 -0.431 -4.208 1.036 0.109 0.192 RESID 33 (I): 2.385 0.749 0.910 -3.545 0.650 0.434 RESID 34 (V): 12.680 0.597 0.156 2.000 0.355 1.352 RESID 35 (S): 5.705 -0.222 -2.194 0.984 2.365 1.521 RESID 36 (F): -6.508 1.082 3.033 -0.556 -0.840 1.027 RESID 37 (G): 1.513 0.386 0.677 -0.327 -1.022 0.658 RESID 38 (K): 0.056 -0.800 1.321 2.327 -2.389 -0.666 RESID 39 (E): -3.048 -0.383 1.208 -0.620 0.607 -0.452 RESID 40 (T): 0.492 -0.311 1.043 2.183 -0.648 -0.886 RESID 41 (K): -3.127 -0.197 1.049 -0.104 5.864 0.689 RESID 42 (G): 0.690 ----- ----- 2.859 ----- -0.862 RESID 43 (K): 1.196 0.647 0.113 -4.773 2.286 -0.086 RESID 44 (R): 0.425 0.117 -1.475 -2.033 1.329 0.844 RESID 45 (R): 7.154 0.605 -0.101 -2.775 0.669 0.520 RESID 46 (L): 8.812 -0.896 -2.057 1.385 -1.815 0.249 RESID 47 (V): 9.920 0.423 2.173 -0.517 -0.571 0.056 RESID 48 (I): 2.156 -0.026 0.836 0.160 0.232 0.736 RESID 49 (T): 4.861 -0.625 1.806 2.974 -2.618 -0.085 RESID 50 (P): ----- 0.568 2.404 0.208 2.390 ----- RESID 51 (V): -4.855 0.096 1.438 2.821 -1.316 0.037 RESID 52 (D): -8.521 -0.201 2.209 0.231 0.388 -0.949 RESID 53 (G): -4.862 -0.246 1.183 1.563 1.032 -0.561 RESID 54 (S): 2.666 -0.052 -1.812 -0.849 -0.382 -0.789 RESID 55 (D): -0.986 0.180 -2.732 1.090 -2.727 0.147 RESID 56 (P): -1.071 0.830 -3.510 -4.044 1.662 0.262 RESID 57 (Y): 6.732 0.385 -4.234 -3.501 3.607 0.377 RESID 58 (E): 4.707 1.667 -4.244 -5.548 5.106 -1.686 RESID 59 (E): -2.822 0.923 -4.050 -3.675 6.114 1.067 RESID 60 (M): -0.872 0.955 -2.626 -4.587 2.698 0.907 RESID 61 (I): -0.717 0.617 0.369 -9.592 -5.048 1.241 RESID 62 (P): -1.556 0.114 -1.062 -2.361 0.575 1.000 RESID 63 (K): 3.519 -0.227 -2.998 -0.606 0.409 0.030 RESID 64 (W): -8.700 -0.004 -1.084 -3.525 -1.466 -0.757 RESID 65 (R): 0.705 0.026 -2.410 -4.314 -2.218 -2.090 RESID 66 (Q): 7.520 0.064 -0.453 -2.763 -0.601 0.912 RESID 67 (L): 9.353 0.729 -1.940 -3.951 0.572 1.192 RESID 68 (N): 0.626 -0.006 -0.926 -4.207 3.676 0.178 RESID 69 (V): ----- 0.879 -2.443 -6.023 4.227 ----- RESID 70 (F): 2.442 0.140 -1.710 -1.956 2.360 0.576 RESID 71 (E): 1.332 -0.237 0.960 2.046 ----- 0.753 RESID 72 (G): 4.519 0.387 0.436 0.933 3.239 1.482 RESID 73 (E): -3.823 -0.259 -1.498 1.747 0.446 -0.508 RESID 74 (R): -0.624 0.659 -0.136 -1.454 0.611 -0.032 RESID 75 (V): -3.855 0.404 -1.322 -3.102 1.887 0.185 RESID 76 (E): 3.399 -0.159 1.398 -2.450 -2.979 1.011 RESID 77 (R): 6.101 -1.509 2.318 3.962 -4.774 -0.219 RESID 78 (G): 5.623 ----- 1.179 3.068 -0.430 0.372 RESID 79 (D): ----- -0.556 0.746 0.895 -0.631 ----- RESID 80 (V): -5.666 -0.492 0.509 2.567 -1.190 -0.069 RESID 81 (I): 1.273 0.129 0.573 -0.496 -1.195 0.329 RESID 82 (S): -11.735 -0.065 1.160 1.867 1.373 -0.699 RESID 83 (D): ----- -0.086 -0.125 0.602 0.327 ----- DATA CS_STAT_INFO N RMS: 4.705 ppm Count: 102 Average Difference: 0.079 +/- 4.728 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 116 Average Difference: -0.069 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 1.661 ppm Count: 100 Average Difference: 0.163 +/- 1.661 ppm DATA CS_STAT_INFO CA RMS: 2.163 ppm Count: 113 Average Difference: 0.446 +/- 2.126 ppm DATA CS_STAT_INFO CB RMS: 2.010 ppm Count: 100 Average Difference: -0.251 +/- 2.004 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 102 Average Difference: -0.125 +/- 0.695 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 122.034 6.666 RESID 27 (L): HA 5.058 5.058 4.242 0.816 RESID 27 (L): C 177.649 177.649 176.266 1.383 RESID 27 (L): CA 52.539 52.539 54.814 -2.275 RESID 27 (L): H 8.701 8.701 8.400 0.301 RESID 28 (A): N 124.154 124.154 121.156 2.998 RESID 28 (A): HA 4.040 4.040 4.567 -0.527 RESID 28 (A): C 179.462 179.462 176.314 3.148 RESID 28 (A): CA 51.966 51.966 52.188 -0.222 RESID 28 (A): CB 18.040 18.040 20.050 -2.010 RESID 28 (A): H 9.243 9.243 7.829 1.414 RESID 29 (E): N 126.521 126.521 122.430 4.091 RESID 29 (E): HA 3.936 3.936 4.515 -0.579 RESID 29 (E): C 175.569 175.569 175.847 -0.278 RESID 29 (E): CA 57.320 57.320 56.142 1.179 RESID 29 (E): CB 30.056 30.056 30.325 -0.269 RESID 29 (E): H 8.342 8.342 8.187 0.155 RESID 30 (I): N 107.034 107.034 127.360 -20.326 RESID 30 (I): HA 4.387 4.387 4.266 0.121 RESID 30 (I): C 172.899 172.899 174.706 -1.807 RESID 30 (I): CA 58.682 58.682 62.687 -4.005 RESID 30 (I): CB 42.956 42.956 39.108 3.848 RESID 30 (I): H 6.701 6.701 8.710 -2.009 RESID 31 (S): N 112.862 112.862 115.155 -2.293 RESID 31 (S): HA 4.766 4.766 4.512 0.254 RESID 31 (S): C 174.795 174.795 172.482 2.313 RESID 31 (S): CA 56.389 56.389 56.576 -0.187 RESID 31 (S): CB 64.006 64.006 66.613 -2.607 RESID 31 (S): H 7.887 7.887 7.619 0.268 RESID 32 (G): N 110.064 110.064 112.913 -2.849 RESID 32 (G): HA 4.598 4.598 5.127 -0.529 RESID 32 (G): C 170.516 170.516 174.730 -4.214 RESID 32 (G): CA 45.741 45.741 44.994 0.747 RESID 32 (G): CB 40.988 40.988 39.667 1.321 RESID 32 (G): H 8.575 8.575 8.511 0.064 RESID 33 (I): N 120.398 120.398 117.382 3.016 RESID 33 (I): HA 4.624 4.624 3.986 0.638 RESID 33 (I): C 177.404 177.404 176.232 1.172 RESID 33 (I): CA 59.338 59.338 62.222 -2.884 RESID 33 (I): CB 38.573 38.573 38.242 0.331 RESID 33 (I): H 8.446 8.446 8.414 0.032 RESID 34 (V): N 131.785 131.785 118.131 13.654 RESID 34 (V): HA 4.700 4.700 4.299 0.401 RESID 34 (V): C 175.243 175.243 173.524 1.719 RESID 34 (V): CA 62.628 62.628 60.058 2.570 RESID 34 (V): CB 32.815 32.815 35.120 -2.305 RESID 34 (V): H 8.993 8.993 7.651 1.342 RESID 35 (S): N 122.774 122.774 113.821 8.953 RESID 35 (S): HA 4.219 4.219 4.285 -0.066 RESID 35 (S): C 170.515 170.515 171.679 -1.164 RESID 35 (S): CA 58.027 58.027 57.087 0.940 RESID 35 (S): CB 65.234 65.234 65.309 -0.075 RESID 35 (S): H 9.670 9.670 7.680 1.990 RESID 36 (F): N 115.035 115.035 120.240 -5.205 RESID 36 (F): HA 5.775 5.775 4.882 0.893 RESID 36 (F): C 177.567 177.567 174.192 3.375 RESID 36 (F): CA 55.897 55.897 55.681 0.216 RESID 36 (F): CB 40.663 40.663 42.176 -1.513 RESID 36 (F): H 8.500 8.500 7.422 1.078 RESID 37 (G): N 110.705 110.705 111.300 -0.595 RESID 37 (G): HA 5.473 5.473 4.803 0.670 RESID 37 (G): C 173.960 173.960 173.574 0.386 RESID 37 (G): CA 43.611 43.611 43.782 -0.171 RESID 37 (G): CB 32.225 32.225 29.667 2.558 RESID 37 (G): H 9.179 9.179 8.858 0.321 RESID 38 (K): N 123.737 123.737 127.037 -3.300 RESID 38 (K): HA 4.219 4.219 5.175 -0.956 RESID 38 (K): C 176.364 176.364 175.497 0.867 RESID 38 (K): CA 57.371 57.371 54.701 2.670 RESID 38 (K): CB 32.783 32.783 34.125 -1.342 RESID 38 (K): H 8.716 8.716 9.159 -0.443 RESID 39 (E): N 126.129 126.129 128.010 -1.881 RESID 39 (E): HA 4.568 4.568 4.986 -0.418 RESID 39 (E): C 177.118 177.118 175.838 1.280 RESID 39 (E): CA 56.716 56.716 55.721 0.995 RESID 39 (E): CB 30.571 30.571 29.969 0.602 RESID 39 (E): H 8.582 8.582 8.650 -0.068 RESID 40 (T): N 117.595 117.595 116.951 0.644 RESID 40 (T): HA 4.543 4.543 5.097 -0.554 RESID 40 (T): C 173.063 173.063 171.961 1.102 RESID 40 (T): CA 61.057 61.057 58.818 2.239 RESID 40 (T): CB 70.968 70.968 71.859 -0.890 RESID 40 (T): H 8.202 8.202 9.194 -0.992 RESID 41 (K): N 120.682 120.682 124.024 -3.342 RESID 41 (K): HA 4.672 4.672 4.499 0.173 RESID 41 (K): C 176.162 176.162 175.400 0.762 RESID 41 (K): CA 54.311 54.311 54.843 -0.532 RESID 41 (K): CB 41.241 41.241 35.102 6.139 RESID 41 (K): H 9.220 9.220 8.693 0.527 RESID 42 (G): N 115.021 115.021 114.547 0.474 RESID 42 (G): CA 46.396 46.396 43.831 2.566 RESID 42 (G): H 7.904 7.904 8.309 -0.405 RESID 43 (K): N 121.239 121.239 119.464 1.775 RESID 43 (K): HA 4.719 4.719 4.295 0.424 RESID 43 (K): C 175.095 175.095 175.198 -0.103 RESID 43 (K): CA 54.505 54.505 58.586 -4.081 RESID 43 (K): CB 34.748 34.748 32.541 2.207 RESID 43 (K): H 8.323 8.323 8.755 -0.432 RESID 44 (R): N 118.685 118.685 121.026 -2.341 RESID 44 (R): HA 4.474 4.474 4.279 0.195 RESID 44 (R): C 174.184 174.184 176.365 -2.181 RESID 44 (R): CA 54.423 54.423 57.167 -2.744 RESID 44 (R): CB 32.619 32.619 31.695 0.924 RESID 44 (R): H 8.936 8.936 7.595 1.341 RESID 45 (R): N 126.346 126.346 116.929 9.417 RESID 45 (R): HA 5.058 5.058 4.581 0.477 RESID 45 (R): C 174.999 174.999 174.008 0.991 RESID 45 (R): CA 54.095 54.095 55.731 -1.636 RESID 45 (R): CB 32.298 32.298 33.575 -1.277 RESID 45 (R): H 8.881 8.881 8.158 0.723 RESID 46 (L): N 130.427 130.427 123.806 6.621 RESID 46 (L): HA 4.417 4.417 5.142 -0.725 RESID 46 (L): C 173.593 173.593 175.705 -2.112 RESID 46 (L): CA 55.324 55.324 54.370 0.954 RESID 46 (L): CB 43.775 43.775 42.728 1.047 RESID 46 (L): H 8.858 8.858 7.938 0.920 RESID 47 (V): N 127.940 127.940 121.914 6.026 RESID 47 (V): HA 4.973 4.973 4.581 0.392 RESID 47 (V): C 175.529 175.529 173.562 1.967 RESID 47 (V): CA 60.811 60.811 60.502 0.309 RESID 47 (V): CB 32.946 32.946 34.110 -1.164 RESID 47 (V): H 8.665 8.665 8.517 0.148 RESID 48 (I): N 124.228 124.228 122.340 1.888 RESID 48 (I): HA 4.606 4.606 4.753 -0.147 RESID 48 (I): C 175.732 175.732 175.064 0.668 RESID 48 (I): CA 60.730 60.730 60.775 -0.045 RESID 48 (I): CB 39.745 39.745 39.454 0.291 RESID 48 (I): H 9.374 9.374 8.704 0.670 RESID 49 (T): N 124.978 124.978 120.239 4.739 RESID 49 (T): HA 4.557 4.557 5.141 -0.584 RESID 49 (T): C 173.572 173.572 171.969 1.603 RESID 49 (T): CA 60.893 60.893 58.096 2.797 RESID 49 (T): CB 69.821 69.821 73.050 -3.229 RESID 49 (T): H 9.018 9.018 9.200 -0.182 RESID 50 (P): HA 4.804 4.804 5.167 -0.363 RESID 50 (P): C 177.913 177.913 175.724 2.189 RESID 50 (P): CA 62.777 62.777 61.783 0.994 RESID 50 (P): CB 33.684 33.684 32.237 1.447 RESID 51 (V): N 116.090 116.090 118.432 -2.342 RESID 51 (V): HA 4.200 4.200 4.232 -0.032 RESID 51 (V): C 176.323 176.323 175.019 1.304 RESID 51 (V): CA 62.777 62.777 59.940 2.837 RESID 51 (V): CB 31.390 31.390 33.381 -1.991 RESID 51 (V): H 8.584 8.584 8.430 0.154 RESID 52 (D): N 118.508 118.508 124.039 -5.531 RESID 52 (D): HA 4.596 4.596 4.985 -0.389 RESID 52 (D): C 177.240 177.240 174.495 2.745 RESID 52 (D): CA 53.358 53.358 53.146 0.212 RESID 52 (D): CB 40.826 40.826 43.046 -2.220 RESID 52 (D): H 7.756 7.756 8.636 -0.880 RESID 53 (G): N 107.578 107.578 111.762 -4.184 RESID 53 (G): HA 4.599 4.599 4.609 -0.010 RESID 53 (G): C 174.652 174.652 173.183 1.469 RESID 53 (G): CA 45.577 45.577 44.169 1.408 RESID 53 (G): CB 22.478 22.478 21.259 1.220 RESID 53 (G): H 7.819 7.819 8.584 -0.765 RESID 54 (S): N 115.662 115.662 114.011 1.651 RESID 54 (S): HA 4.426 4.426 4.397 0.029 RESID 54 (S): C 172.696 172.696 175.199 -2.503 RESID 54 (S): CA 59.010 59.010 60.345 -1.335 RESID 54 (S): CB 63.596 63.596 64.199 -0.603 RESID 54 (S): H 7.827 7.827 8.735 -0.908 RESID 55 (D): N 119.004 119.004 118.358 0.646 RESID 55 (D): HA 4.806 4.806 4.681 0.125 RESID 55 (D): C 174.102 174.102 176.072 -1.970 RESID 55 (D): CA 53.849 53.849 52.072 1.777 RESID 55 (D): CB 40.335 40.335 43.855 -3.520 RESID 55 (D): H 8.114 8.114 7.572 0.542 RESID 56 (P): N 123.263 123.263 124.380 -1.117 RESID 56 (P): HA 4.634 4.634 3.987 0.647 RESID 56 (P): C 175.692 175.692 178.528 -2.836 RESID 56 (P): CA 62.941 62.941 67.762 -4.821 RESID 56 (P): CB 32.455 32.455 29.990 2.465 RESID 56 (P): H 8.869 8.869 8.690 0.179 RESID 57 (Y): N 124.973 124.973 116.170 8.803 RESID 57 (Y): HA 4.587 4.587 4.122 0.465 RESID 57 (Y): C 173.450 173.450 178.216 -4.766 RESID 57 (Y): CA 57.863 57.863 61.594 -3.731 RESID 57 (Y): CB 41.727 41.727 37.366 4.361 RESID 57 (Y): H 8.639 8.639 8.591 0.048 RESID 58 (E): N 124.075 124.075 121.740 2.335 RESID 58 (E): HA 5.699 5.699 4.192 1.507 RESID 58 (E): C 173.980 173.980 178.418 -4.438 RESID 58 (E): CA 53.686 53.686 58.653 -4.967 RESID 58 (E): CB 34.257 34.257 29.641 4.616 RESID 58 (E): H 6.719 6.719 7.544 -0.825 RESID 59 (E): N 115.961 115.961 120.329 -4.368 RESID 59 (E): HA 4.917 4.917 3.745 1.172 RESID 59 (E): C 174.143 174.143 178.015 -3.872 RESID 59 (E): CA 55.488 55.488 59.421 -3.933 RESID 59 (E): CB 34.667 34.667 28.262 6.405 RESID 59 (E): H 8.854 8.854 8.455 0.399 RESID 60 (M): N 117.652 117.652 117.531 0.121 RESID 60 (M): HA 4.973 4.973 3.941 1.032 RESID 60 (M): C 175.305 175.305 178.074 -2.769 RESID 60 (M): CA 53.849 53.849 58.323 -4.474 RESID 60 (M): CB 34.830 34.830 32.069 2.761 RESID 60 (M): H 8.938 8.938 8.382 0.556 RESID 61 (I): N 118.458 118.458 119.615 -1.157 RESID 61 (I): HA 4.493 4.493 3.722 0.771 RESID 61 (I): C 179.326 179.326 179.174 0.152 RESID 61 (I): CA 54.500 54.500 64.709 -10.209 RESID 61 (I): CB 32.420 32.420 37.906 -5.486 RESID 61 (I): H 8.942 8.942 7.364 1.578 RESID 62 (P): N 119.807 119.807 119.519 0.288 RESID 62 (P): HA 4.326 4.326 4.225 0.101 RESID 62 (P): C 178.789 178.789 179.931 -1.142 RESID 62 (P): CA 63.351 63.351 65.642 -2.292 RESID 62 (P): CB 42.217 42.217 41.457 0.760 RESID 62 (P): H 8.627 8.627 8.436 0.191 RESID 63 (K): N 122.363 122.363 119.760 2.603 RESID 63 (K): HA 3.794 3.794 3.479 0.315 RESID 63 (K): C 175.284 175.284 177.718 -2.434 RESID 63 (K): CA 58.928 58.928 59.007 -0.079 RESID 63 (K): CB 31.882 31.882 31.323 0.559 RESID 63 (K): H 8.629 8.629 8.302 0.327 RESID 64 (W): N 110.966 110.966 119.561 -8.595 RESID 64 (W): HA 4.558 4.558 4.462 0.096 RESID 64 (W): C 177.281 177.281 178.337 -1.056 RESID 64 (W): CA 55.979 55.979 59.668 -3.689 RESID 64 (W): CB 28.524 28.524 29.992 -1.468 RESID 64 (W): H 6.689 6.689 7.205 -0.516 RESID 65 (R): N 120.429 120.429 119.532 0.897 RESID 65 (R): HA 4.172 4.172 4.128 0.044 RESID 65 (R): C 176.059 176.059 178.258 -2.199 RESID 65 (R): CA 55.324 55.324 59.925 -4.601 RESID 65 (R): CB 28.520 28.520 30.630 -2.110 RESID 65 (R): H 6.450 6.450 8.791 -2.341 RESID 66 (Q): N 125.132 125.132 117.363 7.769 RESID 66 (Q): HA 4.285 4.285 4.285 0.000 RESID 66 (Q): C 176.283 176.283 177.093 -0.810 RESID 66 (Q): CA 55.651 55.651 57.722 -2.071 RESID 66 (Q): CB 28.933 28.933 28.759 0.174 RESID 66 (Q): H 9.430 9.430 7.890 1.540 RESID 67 (L): N 127.081 127.081 117.855 9.226 RESID 67 (L): HA 4.973 4.973 4.035 0.938 RESID 67 (L): C 177.179 177.179 178.703 -1.524 RESID 67 (L): CA 53.686 53.686 56.210 -2.524 RESID 67 (L): CB 43.939 43.939 43.252 0.687 RESID 67 (L): H 8.971 8.971 7.604 1.367 RESID 68 (N): N 118.458 118.458 116.915 1.543 RESID 68 (N): HA 4.775 4.775 5.099 -0.324 RESID 68 (N): C 174.265 174.265 174.909 -0.644 RESID 68 (N): CA 52.950 52.950 57.576 -4.626 RESID 68 (N): CB 39.499 39.499 36.460 3.039 RESID 68 (N): H 8.898 8.898 8.686 0.212 RESID 69 (V): HA 4.813 4.813 4.001 0.812 RESID 69 (V): C 173.389 173.389 175.599 -2.210 RESID 69 (V): CA 58.272 58.272 63.921 -5.649 RESID 69 (V): CB 34.912 34.912 30.824 4.088 RESID 70 (F): N 118.947 118.947 116.261 2.686 RESID 70 (F): HA 4.898 4.898 4.650 0.248 RESID 70 (F): C 174.591 174.591 176.163 -1.572 RESID 70 (F): CA 55.569 55.569 57.886 -2.317 RESID 70 (F): CB 41.727 41.727 39.318 2.409 RESID 70 (F): H 8.261 8.261 7.794 0.467 RESID 71 (E): N 119.246 119.246 117.258 1.988 RESID 71 (E): HA 3.775 3.775 4.008 -0.233 RESID 71 (E): C 177.200 177.200 175.310 1.890 RESID 71 (E): CA 58.424 58.424 56.117 2.307 RESID 71 (E): H 8.706 8.706 7.828 0.878 RESID 72 (G): N 114.762 114.762 107.974 6.788 RESID 72 (G): HA 4.924 4.924 4.840 0.084 RESID 72 (G): C 174.204 174.204 173.661 0.543 RESID 72 (G): CA 44.922 44.922 43.887 1.035 RESID 72 (G): CB 42.000 42.000 40.382 1.618 RESID 72 (G): H 9.345 9.345 7.654 1.691 RESID 73 (E): N 121.519 121.519 121.067 0.452 RESID 73 (E): HA 4.190 4.190 4.701 -0.511 RESID 73 (E): C 174.836 174.836 174.819 0.017 RESID 73 (E): CA 56.880 56.880 55.459 1.421 RESID 73 (E): CB 30.899 30.899 32.504 -1.605 RESID 73 (E): H 7.866 7.866 8.832 -0.966 RESID 74 (R): N 122.680 122.680 121.845 0.835 RESID 74 (R): HA 4.870 4.870 4.200 0.670 RESID 74 (R): C 176.222 176.222 175.403 0.819 RESID 74 (R): CA 55.488 55.488 56.781 -1.293 RESID 74 (R): CB 31.145 31.145 30.216 0.929 RESID 74 (R): H 8.446 8.446 8.669 -0.223 RESID 75 (V): N 118.810 118.810 124.729 -5.919 RESID 75 (V): HA 4.738 4.738 4.271 0.467 RESID 75 (V): C 174.877 174.877 176.155 -1.278 RESID 75 (V): CA 58.846 58.846 63.110 -4.264 RESID 75 (V): CB 35.076 35.076 32.928 2.148 RESID 75 (V): H 9.151 9.151 8.809 0.342 RESID 76 (E): N 123.487 123.487 119.532 3.955 RESID 76 (E): HA 4.615 4.615 4.731 -0.116 RESID 76 (E): C 175.631 175.631 174.058 1.573 RESID 76 (E): CA 53.112 53.112 55.852 -2.740 RESID 76 (E): CB 31.390 31.390 34.076 -2.686 RESID 76 (E): H 8.787 8.787 7.739 1.048 RESID 77 (R): N 122.407 122.407 117.066 5.341 RESID 77 (R): HA 3.351 3.351 5.490 -2.139 RESID 77 (R): C 177.220 177.220 175.496 1.724 RESID 77 (R): CA 57.693 57.693 53.272 4.421 RESID 77 (R): CB 29.342 29.342 33.591 -4.249 RESID 77 (R): H 8.160 8.160 8.374 -0.214 RESID 78 (G): N 116.273 116.273 113.350 2.923 RESID 78 (G): C 173.715 173.715 172.875 0.840 RESID 78 (G): CA 44.840 44.840 42.277 2.563 RESID 78 (G): CB 31.660 31.660 31.296 0.364 RESID 78 (G): H 9.194 9.194 9.036 0.158 RESID 79 (D): HA 4.540 4.540 5.036 -0.496 RESID 79 (D): C 176.099 176.099 175.974 0.125 RESID 79 (D): CA 54.669 54.669 53.324 1.345 RESID 79 (D): CB 40.826 40.826 41.807 -0.981 RESID 80 (V): N 120.501 120.501 121.745 -1.244 RESID 80 (V): HA 3.800 3.800 4.249 -0.449 RESID 80 (V): C 175.957 175.957 175.945 0.012 RESID 80 (V): CA 64.255 64.255 61.336 2.919 RESID 80 (V): CB 31.533 31.533 30.315 1.218 RESID 80 (V): H 8.658 8.658 7.889 0.769 RESID 81 (I): N 128.523 128.523 123.574 4.949 RESID 81 (I): HA 4.228 4.228 4.357 -0.129 RESID 81 (I): C 175.957 175.957 176.062 -0.105 RESID 81 (I): CA 61.785 61.785 60.695 1.090 RESID 81 (I): CB 37.300 37.300 40.089 -2.788 RESID 81 (I): H 8.905 8.905 7.889 1.016 RESID 82 (S): N 112.225 112.225 123.430 -11.205 RESID 82 (S): HA 4.851 4.851 4.590 0.261 RESID 82 (S): C 173.959 173.959 173.222 0.737 RESID 82 (S): CA 57.289 57.289 56.878 0.411 RESID 82 (S): CB 64.825 64.825 62.753 2.072 RESID 82 (S): H 7.671 7.671 8.615 -0.944 RESID 83 (D): HA 4.521 4.521 4.765 -0.244 RESID 83 (D): C 175.427 175.427 174.693 0.734 RESID 83 (D): CA 55.078 55.078 53.776 1.302 RESID 83 (D): CB 41.727 41.727 39.409 2.318 N HA C CA CB H RESID 28 (A): 2.998 -0.527 3.148 -0.222 -2.010 1.414 RESID 29 (E): 4.091 -0.579 -0.278 1.179 -0.269 0.155 RESID 30 (I): -20.326 0.121 -1.807 -4.005 3.848 -2.009 RESID 31 (S): -2.293 0.254 2.313 -0.187 -2.607 0.268 RESID 32 (G): -2.849 -0.529 -4.214 0.747 1.321 0.064 RESID 33 (I): 3.016 0.638 1.172 -2.884 0.331 0.032 RESID 34 (V): 13.654 0.401 1.719 2.570 -2.305 1.342 RESID 35 (S): 8.953 -0.066 -1.164 0.940 -0.075 1.990 RESID 36 (F): -5.205 0.893 3.375 0.216 -1.513 1.078 RESID 37 (G): -0.595 0.670 0.386 -0.171 2.558 0.321 RESID 38 (K): -3.300 -0.956 0.867 2.670 -1.342 -0.443 RESID 39 (E): -1.881 -0.418 1.280 0.995 0.602 -0.068 RESID 40 (T): 0.644 -0.554 1.102 2.239 -0.890 -0.992 RESID 41 (K): -3.342 0.173 0.762 -0.532 6.139 0.527 RESID 42 (G): 0.474 ----- ----- 2.566 ----- -0.405 RESID 43 (K): 1.775 0.424 -0.103 -4.081 2.207 -0.432 RESID 44 (R): -2.341 0.195 -2.181 -2.744 0.924 1.341 RESID 45 (R): 9.417 0.477 0.991 -1.636 -1.277 0.723 RESID 46 (L): 6.621 -0.725 -2.112 0.954 1.047 0.920 RESID 47 (V): 6.026 0.392 1.967 0.309 -1.164 0.148 RESID 48 (I): 1.888 -0.147 0.668 -0.045 0.291 0.670 RESID 49 (T): 4.739 -0.584 1.603 2.797 -3.229 -0.182 RESID 50 (P): ----- -0.363 2.189 0.994 1.447 ----- RESID 51 (V): -2.342 -0.032 1.304 2.837 -1.991 0.154 RESID 52 (D): -5.531 -0.389 2.745 0.212 -2.220 -0.880 RESID 53 (G): -4.184 -0.010 1.469 1.408 1.220 -0.765 RESID 54 (S): 1.651 0.029 -2.503 -1.335 -0.603 -0.908 RESID 55 (D): 0.646 0.125 -1.970 1.777 -3.520 0.542 RESID 56 (P): -1.117 0.647 -2.836 -4.821 2.465 0.179 RESID 57 (Y): 8.803 0.465 -4.766 -3.731 4.361 0.048 RESID 58 (E): 2.335 1.507 -4.438 -4.967 4.616 -0.825 RESID 59 (E): -4.368 1.172 -3.872 -3.933 6.405 0.399 RESID 60 (M): 0.121 1.032 -2.769 -4.474 2.761 0.556 RESID 61 (I): -1.157 0.771 0.152 -10.209 -5.486 1.578 RESID 62 (P): 0.288 0.101 -1.142 -2.292 0.760 0.191 RESID 63 (K): 2.603 0.315 -2.434 -0.079 0.559 0.327 RESID 64 (W): -8.595 0.096 -1.056 -3.689 -1.468 -0.516 RESID 65 (R): 0.897 0.044 -2.199 -4.601 -2.110 -2.341 RESID 66 (Q): 7.769 0.000 -0.810 -2.071 0.174 1.540 RESID 67 (L): 9.226 0.938 -1.524 -2.524 0.687 1.367 RESID 68 (N): 1.543 -0.324 -0.644 -4.626 3.039 0.212 RESID 69 (V): ----- 0.812 -2.210 -5.649 4.088 ----- RESID 70 (F): 2.686 0.248 -1.572 -2.317 2.409 0.467 RESID 71 (E): 1.988 -0.233 1.890 2.307 ----- 0.878 RESID 72 (G): 6.788 0.084 0.543 1.035 1.618 1.691 RESID 73 (E): 0.452 -0.511 0.017 1.421 -1.605 -0.966 RESID 74 (R): 0.835 0.670 0.819 -1.293 0.929 -0.223 RESID 75 (V): -5.919 0.467 -1.278 -4.264 2.148 0.342 RESID 76 (E): 3.955 -0.116 1.573 -2.740 -2.686 1.048 RESID 77 (R): 5.341 -2.139 1.724 4.421 -4.249 -0.214 RESID 78 (G): 2.923 ----- 0.840 2.563 0.364 0.158 RESID 79 (D): ----- -0.496 0.125 1.345 -0.981 ----- RESID 80 (V): -1.244 -0.449 0.012 2.919 1.218 0.769 RESID 81 (I): 4.949 -0.129 -0.105 1.090 -2.788 1.016 RESID 82 (S): -11.205 0.261 0.737 0.411 2.072 -0.944 RESID 83 (D): ----- -0.244 0.734 1.302 2.318 ----- DATA CS_STAT_INFO N RMS: 4.671 ppm Count: 102 Average Difference: -0.247 +/- 4.688 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 116 Average Difference: -0.039 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 1.600 ppm Count: 100 Average Difference: 0.101 +/- 1.605 ppm DATA CS_STAT_INFO CA RMS: 2.208 ppm Count: 113 Average Difference: 0.323 +/- 2.194 ppm DATA CS_STAT_INFO CB RMS: 2.012 ppm Count: 100 Average Difference: -0.142 +/- 2.018 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 102 Average Difference: -0.182 +/- 0.731 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 122.842 5.858 RESID 27 (L): HA 5.058 5.058 4.387 0.671 RESID 27 (L): C 177.649 177.649 174.795 2.854 RESID 27 (L): CA 52.539 52.539 55.167 -2.628 RESID 27 (L): H 8.701 8.701 7.978 0.723 RESID 28 (A): N 124.154 124.154 121.565 2.589 RESID 28 (A): HA 4.040 4.040 4.557 -0.517 RESID 28 (A): C 179.462 179.462 176.911 2.551 RESID 28 (A): CA 51.966 51.966 50.350 1.616 RESID 28 (A): CB 18.040 18.040 21.153 -3.113 RESID 28 (A): H 9.243 9.243 7.630 1.613 RESID 29 (E): N 126.521 126.521 121.646 4.875 RESID 29 (E): HA 3.936 3.936 4.618 -0.682 RESID 29 (E): C 175.569 175.569 177.509 -1.940 RESID 29 (E): CA 57.320 57.320 56.181 1.139 RESID 29 (E): CB 30.056 30.056 28.799 1.257 RESID 29 (E): H 8.342 8.342 8.615 -0.273 RESID 30 (I): N 107.034 107.034 127.042 -20.008 RESID 30 (I): HA 4.387 4.387 3.977 0.410 RESID 30 (I): C 172.899 172.899 176.229 -3.330 RESID 30 (I): CA 58.682 58.682 64.210 -5.528 RESID 30 (I): CB 42.956 42.956 38.510 4.446 RESID 30 (I): H 6.701 6.701 8.475 -1.774 RESID 31 (S): N 112.862 112.862 112.032 0.830 RESID 31 (S): HA 4.766 4.766 4.508 0.258 RESID 31 (S): C 174.795 174.795 172.861 1.934 RESID 31 (S): CA 56.389 56.389 58.544 -2.155 RESID 31 (S): CB 64.006 64.006 64.480 -0.474 RESID 31 (S): H 7.887 7.887 7.750 0.137 RESID 32 (G): N 110.064 110.064 109.882 0.182 RESID 32 (G): HA 4.598 4.598 4.547 0.051 RESID 32 (G): C 170.516 170.516 174.698 -4.182 RESID 32 (G): CA 45.741 45.741 46.143 -0.402 RESID 32 (G): CB 40.988 40.988 40.076 0.912 RESID 32 (G): H 8.575 8.575 7.929 0.646 RESID 33 (I): N 120.398 120.398 119.904 0.494 RESID 33 (I): HA 4.624 4.624 4.026 0.598 RESID 33 (I): C 177.404 177.404 176.551 0.853 RESID 33 (I): CA 59.338 59.338 62.112 -2.774 RESID 33 (I): CB 38.573 38.573 38.941 -0.368 RESID 33 (I): H 8.446 8.446 8.273 0.173 RESID 34 (V): N 131.785 131.785 119.901 11.884 RESID 34 (V): HA 4.700 4.700 4.131 0.569 RESID 34 (V): C 175.243 175.243 174.391 0.852 RESID 34 (V): CA 62.628 62.628 61.086 1.542 RESID 34 (V): CB 32.815 32.815 33.274 -0.459 RESID 34 (V): H 8.993 8.993 7.691 1.302 RESID 35 (S): N 122.774 122.774 114.968 7.806 RESID 35 (S): HA 4.219 4.219 4.418 -0.199 RESID 35 (S): C 170.515 170.515 172.185 -1.670 RESID 35 (S): CA 58.027 58.027 56.925 1.103 RESID 35 (S): CB 65.234 65.234 66.118 -0.883 RESID 35 (S): H 9.670 9.670 7.518 2.152 RESID 36 (F): N 115.035 115.035 120.925 -5.890 RESID 36 (F): HA 5.775 5.775 5.065 0.710 RESID 36 (F): C 177.567 177.567 174.385 3.182 RESID 36 (F): CA 55.897 55.897 56.239 -0.342 RESID 36 (F): CB 40.663 40.663 41.575 -0.912 RESID 36 (F): H 8.500 8.500 8.309 0.191 RESID 37 (G): N 110.705 110.705 111.770 -1.065 RESID 37 (G): HA 5.473 5.473 5.049 0.424 RESID 37 (G): C 173.960 173.960 173.796 0.164 RESID 37 (G): CA 43.611 43.611 43.867 -0.256 RESID 37 (G): CB 32.225 32.225 30.292 1.933 RESID 37 (G): H 9.179 9.179 9.119 0.060 RESID 38 (K): N 123.737 123.737 126.423 -2.686 RESID 38 (K): HA 4.219 4.219 5.021 -0.802 RESID 38 (K): C 176.364 176.364 175.753 0.611 RESID 38 (K): CA 57.371 57.371 54.897 2.474 RESID 38 (K): CB 32.783 32.783 33.407 -0.624 RESID 38 (K): H 8.716 8.716 9.259 -0.543 RESID 39 (E): N 126.129 126.129 129.495 -3.366 RESID 39 (E): HA 4.568 4.568 4.603 -0.035 RESID 39 (E): C 177.118 177.118 175.672 1.446 RESID 39 (E): CA 56.716 56.716 57.107 -0.391 RESID 39 (E): CB 30.571 30.571 29.467 1.104 RESID 39 (E): H 8.582 8.582 8.917 -0.335 RESID 40 (T): N 117.595 117.595 117.255 0.340 RESID 40 (T): HA 4.543 4.543 5.049 -0.506 RESID 40 (T): C 173.063 173.063 172.239 0.824 RESID 40 (T): CA 61.057 61.057 58.805 2.252 RESID 40 (T): CB 70.968 70.968 70.267 0.701 RESID 40 (T): H 8.202 8.202 9.113 -0.911 RESID 41 (K): N 120.682 120.682 126.881 -6.199 RESID 41 (K): HA 4.672 4.672 4.828 -0.156 RESID 41 (K): C 176.162 176.162 175.807 0.355 RESID 41 (K): CA 54.311 54.311 54.449 -0.138 RESID 41 (K): CB 41.241 41.241 35.179 6.062 RESID 41 (K): H 9.220 9.220 8.703 0.517 RESID 42 (G): N 115.021 115.021 115.928 -0.907 RESID 42 (G): CA 46.396 46.396 43.817 2.579 RESID 42 (G): H 7.904 7.904 8.697 -0.792 RESID 43 (K): N 121.239 121.239 118.320 2.919 RESID 43 (K): HA 4.719 4.719 4.197 0.522 RESID 43 (K): C 175.095 175.095 175.432 -0.337 RESID 43 (K): CA 54.505 54.505 58.175 -3.670 RESID 43 (K): CB 34.748 34.748 32.439 2.309 RESID 43 (K): H 8.323 8.323 8.434 -0.111 RESID 44 (R): N 118.685 118.685 120.852 -2.167 RESID 44 (R): HA 4.474 4.474 4.318 0.156 RESID 44 (R): C 174.184 174.184 176.358 -2.174 RESID 44 (R): CA 54.423 54.423 57.251 -2.828 RESID 44 (R): CB 32.619 32.619 31.150 1.469 RESID 44 (R): H 8.936 8.936 7.931 1.005 RESID 45 (R): N 126.346 126.346 114.592 11.754 RESID 45 (R): HA 5.058 5.058 4.643 0.415 RESID 45 (R): C 174.999 174.999 174.463 0.536 RESID 45 (R): CA 54.095 54.095 54.656 -0.561 RESID 45 (R): CB 32.298 32.298 31.695 0.603 RESID 45 (R): H 8.881 8.881 7.788 1.093 RESID 46 (L): N 130.427 130.427 123.042 7.385 RESID 46 (L): HA 4.417 4.417 5.120 -0.703 RESID 46 (L): C 173.593 173.593 176.498 -2.905 RESID 46 (L): CA 55.324 55.324 54.704 0.620 RESID 46 (L): CB 43.775 43.775 42.380 1.395 RESID 46 (L): H 8.858 8.858 8.737 0.121 RESID 47 (V): N 127.940 127.940 122.563 5.377 RESID 47 (V): HA 4.973 4.973 4.835 0.138 RESID 47 (V): C 175.529 175.529 173.797 1.732 RESID 47 (V): CA 60.811 60.811 60.117 0.694 RESID 47 (V): CB 32.946 32.946 35.467 -2.521 RESID 47 (V): H 8.665 8.665 8.839 -0.174 RESID 48 (I): N 124.228 124.228 121.727 2.501 RESID 48 (I): HA 4.606 4.606 5.076 -0.470 RESID 48 (I): C 175.732 175.732 174.641 1.091 RESID 48 (I): CA 60.730 60.730 59.418 1.312 RESID 48 (I): CB 39.745 39.745 40.765 -1.020 RESID 48 (I): H 9.374 9.374 8.766 0.608 RESID 49 (T): N 124.978 124.978 117.565 7.413 RESID 49 (T): HA 4.557 4.557 4.995 -0.438 RESID 49 (T): C 173.572 173.572 171.557 2.015 RESID 49 (T): CA 60.893 60.893 58.078 2.815 RESID 49 (T): CB 69.821 69.821 72.634 -2.813 RESID 49 (T): H 9.018 9.018 8.823 0.195 RESID 50 (P): HA 4.804 4.804 4.708 0.096 RESID 50 (P): C 177.913 177.913 176.021 1.892 RESID 50 (P): CA 62.777 62.777 61.815 0.962 RESID 50 (P): CB 33.684 33.684 31.606 2.078 RESID 51 (V): N 116.090 116.090 121.191 -5.101 RESID 51 (V): HA 4.200 4.200 4.393 -0.193 RESID 51 (V): C 176.323 176.323 175.516 0.807 RESID 51 (V): CA 62.777 62.777 61.144 1.633 RESID 51 (V): CB 31.390 31.390 34.572 -3.183 RESID 51 (V): H 8.584 8.584 8.292 0.292 RESID 52 (D): N 118.508 118.508 127.122 -8.614 RESID 52 (D): HA 4.596 4.596 5.033 -0.437 RESID 52 (D): C 177.240 177.240 175.415 1.825 RESID 52 (D): CA 53.358 53.358 53.341 0.017 RESID 52 (D): CB 40.826 40.826 41.039 -0.213 RESID 52 (D): H 7.756 7.756 9.052 -1.296 RESID 53 (G): N 107.578 107.578 112.162 -4.584 RESID 53 (G): HA 4.599 4.599 4.972 -0.373 RESID 53 (G): C 174.652 174.652 173.553 1.099 RESID 53 (G): CA 45.577 45.577 43.644 1.933 RESID 53 (G): CB 22.478 22.478 21.589 0.889 RESID 53 (G): H 7.819 7.819 8.546 -0.727 RESID 54 (S): N 115.662 115.662 114.700 0.962 RESID 54 (S): HA 4.426 4.426 4.513 -0.087 RESID 54 (S): C 172.696 172.696 174.431 -1.735 RESID 54 (S): CA 59.010 59.010 60.520 -1.510 RESID 54 (S): CB 63.596 63.596 64.439 -0.843 RESID 54 (S): H 7.827 7.827 8.759 -0.932 RESID 55 (D): N 119.004 119.004 117.376 1.628 RESID 55 (D): HA 4.806 4.806 4.724 0.082 RESID 55 (D): C 174.102 174.102 176.155 -2.053 RESID 55 (D): CA 53.849 53.849 51.950 1.899 RESID 55 (D): CB 40.335 40.335 44.247 -3.912 RESID 55 (D): H 8.114 8.114 7.611 0.503 RESID 56 (P): N 123.263 123.263 123.208 0.055 RESID 56 (P): HA 4.634 4.634 3.737 0.897 RESID 56 (P): C 175.692 175.692 178.895 -3.203 RESID 56 (P): CA 62.941 62.941 66.543 -3.602 RESID 56 (P): CB 32.455 32.455 31.120 1.335 RESID 56 (P): H 8.869 8.869 8.654 0.215 RESID 57 (Y): N 124.973 124.973 118.714 6.259 RESID 57 (Y): HA 4.587 4.587 4.148 0.439 RESID 57 (Y): C 173.450 173.450 177.971 -4.521 RESID 57 (Y): CA 57.863 57.863 61.827 -3.964 RESID 57 (Y): CB 41.727 41.727 38.108 3.619 RESID 57 (Y): H 8.639 8.639 8.276 0.363 RESID 58 (E): N 124.075 124.075 119.200 4.875 RESID 58 (E): HA 5.699 5.699 4.022 1.677 RESID 58 (E): C 173.980 173.980 178.317 -4.337 RESID 58 (E): CA 53.686 53.686 59.095 -5.409 RESID 58 (E): CB 34.257 34.257 29.083 5.174 RESID 58 (E): H 6.719 6.719 8.419 -1.700 RESID 59 (E): N 115.961 115.961 119.536 -3.575 RESID 59 (E): HA 4.917 4.917 3.845 1.072 RESID 59 (E): C 174.143 174.143 178.250 -4.107 RESID 59 (E): CA 55.488 55.488 59.452 -3.964 RESID 59 (E): CB 34.667 34.667 28.378 6.289 RESID 59 (E): H 8.854 8.854 8.322 0.532 RESID 60 (M): N 117.652 117.652 117.924 -0.272 RESID 60 (M): HA 4.973 4.973 4.130 0.843 RESID 60 (M): C 175.305 175.305 178.347 -3.042 RESID 60 (M): CA 53.849 53.849 58.203 -4.354 RESID 60 (M): CB 34.830 34.830 32.020 2.810 RESID 60 (M): H 8.938 8.938 8.369 0.569 RESID 61 (I): N 118.458 118.458 120.059 -1.601 RESID 61 (I): HA 4.493 4.493 3.859 0.634 RESID 61 (I): C 179.326 179.326 179.408 -0.082 RESID 61 (I): CA 54.500 54.500 64.322 -9.822 RESID 61 (I): CB 32.420 32.420 37.620 -5.200 RESID 61 (I): H 8.942 8.942 8.011 0.931 RESID 62 (P): N 119.807 119.807 119.938 -0.131 RESID 62 (P): HA 4.326 4.326 4.190 0.136 RESID 62 (P): C 178.789 178.789 180.201 -1.412 RESID 62 (P): CA 63.351 63.351 66.064 -2.713 RESID 62 (P): CB 42.217 42.217 41.436 0.781 RESID 62 (P): H 8.627 8.627 8.316 0.311 RESID 63 (K): N 122.363 122.363 118.888 3.475 RESID 63 (K): HA 3.794 3.794 4.153 -0.359 RESID 63 (K): C 175.284 175.284 177.779 -2.495 RESID 63 (K): CA 58.928 58.928 59.398 -0.470 RESID 63 (K): CB 31.882 31.882 31.731 0.151 RESID 63 (K): H 8.629 8.629 8.512 0.117 RESID 64 (W): N 110.966 110.966 119.715 -8.749 RESID 64 (W): HA 4.558 4.558 4.566 -0.008 RESID 64 (W): C 177.281 177.281 178.203 -0.922 RESID 64 (W): CA 55.979 55.979 59.705 -3.726 RESID 64 (W): CB 28.524 28.524 30.248 -1.724 RESID 64 (W): H 6.689 6.689 7.367 -0.678 RESID 65 (R): N 120.429 120.429 119.198 1.231 RESID 65 (R): HA 4.172 4.172 4.192 -0.020 RESID 65 (R): C 176.059 176.059 178.341 -2.282 RESID 65 (R): CA 55.324 55.324 59.717 -4.393 RESID 65 (R): CB 28.520 28.520 30.797 -2.277 RESID 65 (R): H 6.450 6.450 8.837 -2.387 RESID 66 (Q): N 125.132 125.132 117.371 7.761 RESID 66 (Q): HA 4.285 4.285 4.232 0.053 RESID 66 (Q): C 176.283 176.283 176.702 -0.419 RESID 66 (Q): CA 55.651 55.651 57.949 -2.298 RESID 66 (Q): CB 28.933 28.933 29.054 -0.121 RESID 66 (Q): H 9.430 9.430 8.425 1.005 RESID 67 (L): N 127.081 127.081 118.642 8.439 RESID 67 (L): HA 4.973 4.973 4.416 0.557 RESID 67 (L): C 177.179 177.179 178.863 -1.684 RESID 67 (L): CA 53.686 53.686 57.488 -3.802 RESID 67 (L): CB 43.939 43.939 43.595 0.344 RESID 67 (L): H 8.971 8.971 7.674 1.297 RESID 68 (N): N 118.458 118.458 117.947 0.511 RESID 68 (N): HA 4.775 4.775 5.176 -0.401 RESID 68 (N): C 174.265 174.265 175.228 -0.963 RESID 68 (N): CA 52.950 52.950 56.638 -3.688 RESID 68 (N): CB 39.499 39.499 35.600 3.899 RESID 68 (N): H 8.898 8.898 8.782 0.116 RESID 69 (V): HA 4.813 4.813 4.108 0.705 RESID 69 (V): C 173.389 173.389 175.425 -2.036 RESID 69 (V): CA 58.272 58.272 63.493 -5.221 RESID 69 (V): CB 34.912 34.912 30.773 4.139 RESID 70 (F): N 118.947 118.947 116.726 2.221 RESID 70 (F): HA 4.898 4.898 4.658 0.240 RESID 70 (F): C 174.591 174.591 175.847 -1.256 RESID 70 (F): CA 55.569 55.569 57.926 -2.357 RESID 70 (F): CB 41.727 41.727 39.687 2.040 RESID 70 (F): H 8.261 8.261 7.870 0.391 RESID 71 (E): N 119.246 119.246 117.396 1.850 RESID 71 (E): HA 3.775 3.775 3.910 -0.135 RESID 71 (E): C 177.200 177.200 175.637 1.563 RESID 71 (E): CA 58.424 58.424 55.858 2.566 RESID 71 (E): H 8.706 8.706 7.701 1.005 RESID 72 (G): N 114.762 114.762 110.261 4.501 RESID 72 (G): HA 4.924 4.924 4.652 0.272 RESID 72 (G): C 174.204 174.204 173.718 0.486 RESID 72 (G): CA 44.922 44.922 44.141 0.781 RESID 72 (G): CB 42.000 42.000 40.525 1.475 RESID 72 (G): H 9.345 9.345 8.097 1.248 RESID 73 (E): N 121.519 121.519 126.622 -5.103 RESID 73 (E): HA 4.190 4.190 4.585 -0.395 RESID 73 (E): C 174.836 174.836 175.902 -1.066 RESID 73 (E): CA 56.880 56.880 54.175 2.705 RESID 73 (E): CB 30.899 30.899 30.473 0.426 RESID 73 (E): H 7.866 7.866 9.025 -1.159 RESID 74 (R): N 122.680 122.680 123.930 -1.250 RESID 74 (R): HA 4.870 4.870 4.383 0.487 RESID 74 (R): C 176.222 176.222 176.452 -0.230 RESID 74 (R): CA 55.488 55.488 56.684 -1.196 RESID 74 (R): CB 31.145 31.145 30.083 1.062 RESID 74 (R): H 8.446 8.446 8.353 0.093 RESID 75 (V): N 118.810 118.810 124.995 -6.185 RESID 75 (V): HA 4.738 4.738 4.348 0.390 RESID 75 (V): C 174.877 174.877 176.215 -1.338 RESID 75 (V): CA 58.846 58.846 62.147 -3.301 RESID 75 (V): CB 35.076 35.076 33.322 1.754 RESID 75 (V): H 9.151 9.151 8.957 0.194 RESID 76 (E): N 123.487 123.487 119.500 3.987 RESID 76 (E): HA 4.615 4.615 4.724 -0.109 RESID 76 (E): C 175.631 175.631 174.125 1.506 RESID 76 (E): CA 53.112 53.112 55.460 -2.348 RESID 76 (E): CB 31.390 31.390 34.024 -2.634 RESID 76 (E): H 8.787 8.787 7.878 0.909 RESID 77 (R): N 122.407 122.407 120.376 2.031 RESID 77 (R): HA 3.351 3.351 5.152 -1.801 RESID 77 (R): C 177.220 177.220 174.668 2.552 RESID 77 (R): CA 57.693 57.693 54.280 3.413 RESID 77 (R): CB 29.342 29.342 33.836 -4.494 RESID 77 (R): H 8.160 8.160 8.409 -0.249 RESID 78 (G): N 116.273 116.273 114.887 1.386 RESID 78 (G): C 173.715 173.715 172.854 0.861 RESID 78 (G): CA 44.840 44.840 41.779 3.061 RESID 78 (G): CB 31.660 31.660 31.638 0.022 RESID 78 (G): H 9.194 9.194 9.139 0.055 RESID 79 (D): HA 4.540 4.540 5.016 -0.476 RESID 79 (D): C 176.099 176.099 175.274 0.825 RESID 79 (D): CA 54.669 54.669 53.713 0.956 RESID 79 (D): CB 40.826 40.826 41.523 -0.696 RESID 80 (V): N 120.501 120.501 126.589 -6.088 RESID 80 (V): HA 3.800 3.800 4.346 -0.546 RESID 80 (V): C 175.957 175.957 175.738 0.219 RESID 80 (V): CA 64.255 64.255 60.043 4.212 RESID 80 (V): CB 31.533 31.533 31.295 0.238 RESID 80 (V): H 8.658 8.658 8.655 0.003 RESID 81 (I): N 128.523 128.523 125.891 2.632 RESID 81 (I): HA 4.228 4.228 3.899 0.329 RESID 81 (I): C 175.957 175.957 174.666 1.291 RESID 81 (I): CA 61.785 61.785 62.306 -0.521 RESID 81 (I): CB 37.300 37.300 38.443 -1.143 RESID 81 (I): H 8.905 8.905 8.596 0.309 RESID 82 (S): N 112.225 112.225 114.132 -1.907 RESID 82 (S): HA 4.851 4.851 4.918 -0.067 RESID 82 (S): C 173.959 173.959 171.709 2.250 RESID 82 (S): CA 57.289 57.289 55.134 2.155 RESID 82 (S): CB 64.825 64.825 62.738 2.087 RESID 82 (S): H 7.671 7.671 7.970 -0.299 RESID 83 (D): HA 4.521 4.521 4.693 -0.172 RESID 83 (D): C 175.427 175.427 175.100 0.327 RESID 83 (D): CA 55.078 55.078 53.922 1.157 RESID 83 (D): CB 41.727 41.727 40.901 0.826 N HA C CA CB H RESID 28 (A): 2.589 -0.517 2.551 1.616 -3.113 1.613 RESID 29 (E): 4.875 -0.682 -1.940 1.139 1.257 -0.273 RESID 30 (I): -20.008 0.410 -3.330 -5.528 4.446 -1.774 RESID 31 (S): 0.830 0.258 1.934 -2.155 -0.474 0.137 RESID 32 (G): 0.182 0.051 -4.182 -0.402 0.912 0.646 RESID 33 (I): 0.494 0.598 0.853 -2.774 -0.368 0.173 RESID 34 (V): 11.884 0.569 0.852 1.542 -0.459 1.302 RESID 35 (S): 7.806 -0.199 -1.670 1.103 -0.883 2.152 RESID 36 (F): -5.890 0.710 3.182 -0.342 -0.912 0.191 RESID 37 (G): -1.065 0.424 0.164 -0.256 1.933 0.060 RESID 38 (K): -2.686 -0.802 0.611 2.474 -0.624 -0.543 RESID 39 (E): -3.366 -0.035 1.446 -0.391 1.104 -0.335 RESID 40 (T): 0.340 -0.506 0.824 2.252 0.701 -0.911 RESID 41 (K): -6.199 -0.156 0.355 -0.138 6.062 0.517 RESID 42 (G): -0.907 ----- ----- 2.579 ----- -0.792 RESID 43 (K): 2.919 0.522 -0.337 -3.670 2.309 -0.111 RESID 44 (R): -2.167 0.156 -2.174 -2.828 1.469 1.005 RESID 45 (R): 11.754 0.415 0.536 -0.561 0.603 1.093 RESID 46 (L): 7.385 -0.703 -2.905 0.620 1.395 0.121 RESID 47 (V): 5.377 0.138 1.732 0.694 -2.521 -0.174 RESID 48 (I): 2.501 -0.470 1.091 1.312 -1.020 0.608 RESID 49 (T): 7.413 -0.438 2.015 2.815 -2.813 0.195 RESID 50 (P): ----- 0.096 1.892 0.962 2.078 ----- RESID 51 (V): -5.101 -0.193 0.807 1.633 -3.183 0.292 RESID 52 (D): -8.614 -0.437 1.825 0.017 -0.213 -1.296 RESID 53 (G): -4.584 -0.373 1.099 1.933 0.889 -0.727 RESID 54 (S): 0.962 -0.087 -1.735 -1.510 -0.843 -0.932 RESID 55 (D): 1.628 0.082 -2.053 1.899 -3.912 0.503 RESID 56 (P): 0.055 0.897 -3.203 -3.602 1.335 0.215 RESID 57 (Y): 6.259 0.439 -4.521 -3.964 3.619 0.363 RESID 58 (E): 4.875 1.677 -4.337 -5.409 5.174 -1.700 RESID 59 (E): -3.575 1.072 -4.107 -3.964 6.289 0.532 RESID 60 (M): -0.272 0.843 -3.042 -4.354 2.810 0.569 RESID 61 (I): -1.601 0.634 -0.082 -9.822 -5.200 0.931 RESID 62 (P): -0.131 0.136 -1.412 -2.713 0.781 0.311 RESID 63 (K): 3.475 -0.359 -2.495 -0.470 0.151 0.117 RESID 64 (W): -8.749 -0.008 -0.922 -3.726 -1.724 -0.678 RESID 65 (R): 1.231 -0.020 -2.282 -4.393 -2.277 -2.387 RESID 66 (Q): 7.761 0.053 -0.419 -2.298 -0.121 1.005 RESID 67 (L): 8.439 0.557 -1.684 -3.802 0.344 1.297 RESID 68 (N): 0.511 -0.401 -0.963 -3.688 3.899 0.116 RESID 69 (V): ----- 0.705 -2.036 -5.221 4.139 ----- RESID 70 (F): 2.221 0.240 -1.256 -2.357 2.040 0.391 RESID 71 (E): 1.850 -0.135 1.563 2.566 ----- 1.005 RESID 72 (G): 4.501 0.272 0.486 0.781 1.475 1.248 RESID 73 (E): -5.103 -0.395 -1.066 2.705 0.426 -1.159 RESID 74 (R): -1.250 0.487 -0.230 -1.196 1.062 0.093 RESID 75 (V): -6.185 0.390 -1.338 -3.301 1.754 0.194 RESID 76 (E): 3.987 -0.109 1.506 -2.348 -2.634 0.909 RESID 77 (R): 2.031 -1.801 2.552 3.413 -4.494 -0.249 RESID 78 (G): 1.386 ----- 0.861 3.061 0.022 0.055 RESID 79 (D): ----- -0.476 0.825 0.956 -0.696 ----- RESID 80 (V): -6.088 -0.546 0.219 4.212 0.238 0.003 RESID 81 (I): 2.632 0.329 1.291 -0.521 -1.143 0.309 RESID 82 (S): -1.907 -0.067 2.250 2.155 2.087 -0.299 RESID 83 (D): ----- -0.172 0.327 1.157 0.826 ----- DATA CS_STAT_INFO N RMS: 4.658 ppm Count: 102 Average Difference: 0.104 +/- 4.680 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 116 Average Difference: -0.020 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 1.636 ppm Count: 100 Average Difference: 0.234 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 2.220 ppm Count: 113 Average Difference: 0.332 +/- 2.204 ppm DATA CS_STAT_INFO CB RMS: 1.970 ppm Count: 100 Average Difference: -0.284 +/- 1.959 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 102 Average Difference: -0.079 +/- 0.720 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (L): N 128.700 128.700 124.864 3.836 RESID 27 (L): HA 5.058 5.058 4.387 0.671 RESID 27 (L): C 177.649 177.649 175.609 2.040 RESID 27 (L): CA 52.539 52.539 54.827 -2.288 RESID 27 (L): H 8.701 8.701 8.500 0.201 RESID 28 (A): N 124.154 124.154 123.421 0.733 RESID 28 (A): HA 4.040 4.040 4.504 -0.464 RESID 28 (A): C 179.462 179.462 177.167 2.295 RESID 28 (A): CA 51.966 51.966 51.174 0.792 RESID 28 (A): CB 18.040 18.040 21.425 -3.385 RESID 28 (A): H 9.243 9.243 7.551 1.692 RESID 29 (E): N 126.521 126.521 119.515 7.006 RESID 29 (E): HA 3.936 3.936 4.254 -0.318 RESID 29 (E): C 175.569 175.569 176.844 -1.275 RESID 29 (E): CA 57.320 57.320 56.292 1.028 RESID 29 (E): CB 30.056 30.056 29.761 0.295 RESID 29 (E): H 8.342 8.342 8.284 0.058 RESID 30 (I): N 107.034 107.034 117.692 -10.658 RESID 30 (I): HA 4.387 4.387 4.205 0.182 RESID 30 (I): C 172.899 172.899 173.886 -0.987 RESID 30 (I): CA 58.682 58.682 60.893 -2.211 RESID 30 (I): CB 42.956 42.956 38.770 4.186 RESID 30 (I): H 6.701 6.701 7.559 -0.858 RESID 31 (S): N 112.862 112.862 118.848 -5.986 RESID 31 (S): HA 4.766 4.766 4.507 0.259 RESID 31 (S): C 174.795 174.795 173.678 1.117 RESID 31 (S): CA 56.389 56.389 58.627 -2.238 RESID 31 (S): CB 64.006 64.006 64.692 -0.686 RESID 31 (S): H 7.887 7.887 8.455 -0.568 RESID 32 (G): N 110.064 110.064 111.920 -1.856 RESID 32 (G): HA 4.598 4.598 4.816 -0.218 RESID 32 (G): C 170.516 170.516 174.742 -4.226 RESID 32 (G): CA 45.741 45.741 44.883 0.858 RESID 32 (G): CB 40.988 40.988 40.276 0.712 RESID 32 (G): H 8.575 8.575 8.432 0.143 RESID 33 (I): N 120.398 120.398 117.693 2.705 RESID 33 (I): HA 4.624 4.624 3.844 0.780 RESID 33 (I): C 177.404 177.404 176.186 1.218 RESID 33 (I): CA 59.338 59.338 62.693 -3.355 RESID 33 (I): CB 38.573 38.573 38.248 0.325 RESID 33 (I): H 8.446 8.446 8.527 -0.081 RESID 34 (V): N 131.785 131.785 118.425 13.360 RESID 34 (V): HA 4.700 4.700 4.293 0.407 RESID 34 (V): C 175.243 175.243 173.208 2.035 RESID 34 (V): CA 62.628 62.628 60.636 1.992 RESID 34 (V): CB 32.815 32.815 34.875 -2.060 RESID 34 (V): H 8.993 8.993 7.621 1.372 RESID 35 (S): N 122.774 122.774 114.672 8.102 RESID 35 (S): HA 4.219 4.219 4.285 -0.066 RESID 35 (S): C 170.515 170.515 172.057 -1.542 RESID 35 (S): CA 58.027 58.027 57.163 0.864 RESID 35 (S): CB 65.234 65.234 64.355 0.879 RESID 35 (S): H 9.670 9.670 8.040 1.630 RESID 36 (F): N 115.035 115.035 122.127 -7.092 RESID 36 (F): HA 5.775 5.775 4.952 0.823 RESID 36 (F): C 177.567 177.567 174.380 3.187 RESID 36 (F): CA 55.897 55.897 55.758 0.139 RESID 36 (F): CB 40.663 40.663 41.136 -0.473 RESID 36 (F): H 8.500 8.500 8.107 0.393 RESID 37 (G): N 110.705 110.705 112.038 -1.333 RESID 37 (G): HA 5.473 5.473 4.793 0.680 RESID 37 (G): C 173.960 173.960 173.702 0.258 RESID 37 (G): CA 43.611 43.611 44.106 -0.495 RESID 37 (G): CB 32.225 32.225 29.771 2.454 RESID 37 (G): H 9.179 9.179 9.045 0.134 RESID 38 (K): N 123.737 123.737 126.870 -3.133 RESID 38 (K): HA 4.219 4.219 5.066 -0.847 RESID 38 (K): C 176.364 176.364 175.324 1.040 RESID 38 (K): CA 57.371 57.371 54.857 2.514 RESID 38 (K): CB 32.783 32.783 34.380 -1.597 RESID 38 (K): H 8.716 8.716 9.299 -0.583 RESID 39 (E): N 126.129 126.129 127.388 -1.259 RESID 39 (E): HA 4.568 4.568 5.083 -0.515 RESID 39 (E): C 177.118 177.118 175.308 1.810 RESID 39 (E): CA 56.716 56.716 55.169 1.547 RESID 39 (E): CB 30.571 30.571 29.837 0.734 RESID 39 (E): H 8.582 8.582 8.797 -0.215 RESID 40 (T): N 117.595 117.595 122.997 -5.402 RESID 40 (T): HA 4.543 4.543 4.598 -0.055 RESID 40 (T): C 173.063 173.063 172.197 0.866 RESID 40 (T): CA 61.057 61.057 60.384 0.673 RESID 40 (T): CB 70.968 70.968 70.014 0.954 RESID 40 (T): H 8.202 8.202 8.993 -0.791 RESID 41 (K): N 120.682 120.682 126.987 -6.305 RESID 41 (K): HA 4.672 4.672 4.501 0.171 RESID 41 (K): C 176.162 176.162 176.158 0.004 RESID 41 (K): CA 54.311 54.311 53.937 0.374 RESID 41 (K): CB 41.241 41.241 34.890 6.351 RESID 41 (K): H 9.220 9.220 9.144 0.076 RESID 42 (G): N 115.021 115.021 117.066 -2.045 RESID 42 (G): CA 46.396 46.396 44.666 1.730 RESID 42 (G): H 7.904 7.904 8.668 -0.764 RESID 43 (K): N 121.239 121.239 119.049 2.190 RESID 43 (K): HA 4.719 4.719 4.406 0.313 RESID 43 (K): C 175.095 175.095 174.427 0.668 RESID 43 (K): CA 54.505 54.505 58.048 -3.543 RESID 43 (K): CB 34.748 34.748 31.819 2.929 RESID 43 (K): H 8.323 8.323 8.379 -0.056 RESID 44 (R): N 118.685 118.685 119.795 -1.110 RESID 44 (R): HA 4.474 4.474 4.532 -0.058 RESID 44 (R): C 174.184 174.184 175.465 -1.281 RESID 44 (R): CA 54.423 54.423 56.665 -2.242 RESID 44 (R): CB 32.619 32.619 32.833 -0.214 RESID 44 (R): H 8.936 8.936 7.562 1.374 RESID 45 (R): N 126.346 126.346 121.355 4.991 RESID 45 (R): HA 5.058 5.058 4.684 0.374 RESID 45 (R): C 174.999 174.999 174.617 0.382 RESID 45 (R): CA 54.095 54.095 55.134 -1.039 RESID 45 (R): CB 32.298 32.298 33.509 -1.211 RESID 45 (R): H 8.881 8.881 8.595 0.286 RESID 46 (L): N 130.427 130.427 126.466 3.961 RESID 46 (L): HA 4.417 4.417 4.979 -0.562 RESID 46 (L): C 173.593 173.593 175.457 -1.864 RESID 46 (L): CA 55.324 55.324 53.011 2.313 RESID 46 (L): CB 43.775 43.775 43.089 0.686 RESID 46 (L): H 8.858 8.858 8.169 0.689 RESID 47 (V): N 127.940 127.940 118.811 9.129 RESID 47 (V): HA 4.973 4.973 4.413 0.560 RESID 47 (V): C 175.529 175.529 173.799 1.730 RESID 47 (V): CA 60.811 60.811 60.082 0.729 RESID 47 (V): CB 32.946 32.946 34.496 -1.550 RESID 47 (V): H 8.665 8.665 8.174 0.491 RESID 48 (I): N 124.228 124.228 123.272 0.956 RESID 48 (I): HA 4.606 4.606 4.828 -0.222 RESID 48 (I): C 175.732 175.732 175.231 0.501 RESID 48 (I): CA 60.730 60.730 60.728 0.002 RESID 48 (I): CB 39.745 39.745 38.834 0.911 RESID 48 (I): H 9.374 9.374 8.655 0.719 RESID 49 (T): N 124.978 124.978 120.233 4.745 RESID 49 (T): HA 4.557 4.557 5.107 -0.550 RESID 49 (T): C 173.572 173.572 171.521 2.051 RESID 49 (T): CA 60.893 60.893 57.957 2.936 RESID 49 (T): CB 69.821 69.821 72.967 -3.146 RESID 49 (T): H 9.018 9.018 9.179 -0.161 RESID 50 (P): HA 4.804 4.804 4.684 0.120 RESID 50 (P): C 177.913 177.913 175.613 2.300 RESID 50 (P): CA 62.777 62.777 62.108 0.669 RESID 50 (P): CB 33.684 33.684 31.438 2.246 RESID 51 (V): N 116.090 116.090 119.589 -3.499 RESID 51 (V): HA 4.200 4.200 4.233 -0.033 RESID 51 (V): C 176.323 176.323 175.182 1.141 RESID 51 (V): CA 62.777 62.777 60.105 2.672 RESID 51 (V): CB 31.390 31.390 32.510 -1.120 RESID 51 (V): H 8.584 8.584 8.115 0.469 RESID 52 (D): N 118.508 118.508 127.334 -8.826 RESID 52 (D): HA 4.596 4.596 4.768 -0.172 RESID 52 (D): C 177.240 177.240 175.019 2.221 RESID 52 (D): CA 53.358 53.358 53.267 0.092 RESID 52 (D): CB 40.826 40.826 41.306 -0.480 RESID 52 (D): H 7.756 7.756 8.596 -0.840 RESID 53 (G): N 107.578 107.578 113.358 -5.780 RESID 53 (G): HA 4.599 4.599 4.711 -0.112 RESID 53 (G): C 174.652 174.652 172.990 1.662 RESID 53 (G): CA 45.577 45.577 44.216 1.361 RESID 53 (G): CB 22.478 22.478 21.373 1.105 RESID 53 (G): H 7.819 7.819 8.229 -0.410 RESID 54 (S): N 115.662 115.662 113.630 2.032 RESID 54 (S): HA 4.426 4.426 4.682 -0.256 RESID 54 (S): C 172.696 172.696 174.257 -1.561 RESID 54 (S): CA 59.010 59.010 59.091 -0.081 RESID 54 (S): CB 63.596 63.596 64.109 -0.513 RESID 54 (S): H 7.827 7.827 8.669 -0.842 RESID 55 (D): N 119.004 119.004 120.046 -1.042 RESID 55 (D): HA 4.806 4.806 4.547 0.259 RESID 55 (D): C 174.102 174.102 176.315 -2.213 RESID 55 (D): CA 53.849 53.849 52.840 1.009 RESID 55 (D): CB 40.335 40.335 42.963 -2.628 RESID 55 (D): H 8.114 8.114 7.802 0.312 RESID 56 (P): N 123.263 123.263 124.552 -1.289 RESID 56 (P): HA 4.634 4.634 3.627 1.007 RESID 56 (P): C 175.692 175.692 178.751 -3.059 RESID 56 (P): CA 62.941 62.941 66.569 -3.627 RESID 56 (P): CB 32.455 32.455 30.786 1.669 RESID 56 (P): H 8.869 8.869 8.852 0.017 RESID 57 (Y): N 124.973 124.973 117.273 7.700 RESID 57 (Y): HA 4.587 4.587 4.103 0.484 RESID 57 (Y): C 173.450 173.450 178.699 -5.249 RESID 57 (Y): CA 57.863 57.863 62.058 -4.195 RESID 57 (Y): CB 41.727 41.727 37.832 3.895 RESID 57 (Y): H 8.639 8.639 8.525 0.114 RESID 58 (E): N 124.075 124.075 120.185 3.890 RESID 58 (E): HA 5.699 5.699 4.050 1.649 RESID 58 (E): C 173.980 173.980 178.210 -4.230 RESID 58 (E): CA 53.686 53.686 58.745 -5.059 RESID 58 (E): CB 34.257 34.257 29.348 4.909 RESID 58 (E): H 6.719 6.719 7.621 -0.902 RESID 59 (E): N 115.961 115.961 120.052 -4.091 RESID 59 (E): HA 4.917 4.917 3.962 0.955 RESID 59 (E): C 174.143 174.143 178.336 -4.193 RESID 59 (E): CA 55.488 55.488 59.491 -4.003 RESID 59 (E): CB 34.667 34.667 28.600 6.067 RESID 59 (E): H 8.854 8.854 7.723 1.131 RESID 60 (M): N 117.652 117.652 117.326 0.326 RESID 60 (M): HA 4.973 4.973 4.064 0.909 RESID 60 (M): C 175.305 175.305 178.314 -3.009 RESID 60 (M): CA 53.849 53.849 58.351 -4.502 RESID 60 (M): CB 34.830 34.830 32.132 2.698 RESID 60 (M): H 8.938 8.938 8.509 0.429 RESID 61 (I): N 118.458 118.458 119.634 -1.176 RESID 61 (I): HA 4.493 4.493 3.885 0.608 RESID 61 (I): C 179.326 179.326 179.209 0.117 RESID 61 (I): CA 54.500 54.500 64.470 -9.970 RESID 61 (I): CB 32.420 32.420 38.067 -5.647 RESID 61 (I): H 8.942 8.942 7.303 1.639 RESID 62 (P): N 119.807 119.807 120.541 -0.734 RESID 62 (P): HA 4.326 4.326 4.100 0.226 RESID 62 (P): C 178.789 178.789 179.846 -1.057 RESID 62 (P): CA 63.351 63.351 66.200 -2.849 RESID 62 (P): CB 42.217 42.217 41.386 0.831 RESID 62 (P): H 8.627 8.627 8.589 0.038 RESID 63 (K): N 122.363 122.363 118.915 3.448 RESID 63 (K): HA 3.794 3.794 4.188 -0.394 RESID 63 (K): C 175.284 175.284 178.118 -2.834 RESID 63 (K): CA 58.928 58.928 59.694 -0.765 RESID 63 (K): CB 31.882 31.882 31.465 0.416 RESID 63 (K): H 8.629 8.629 8.533 0.096 RESID 64 (W): N 110.966 110.966 120.199 -9.233 RESID 64 (W): HA 4.558 4.558 4.593 -0.035 RESID 64 (W): C 177.281 177.281 178.479 -1.198 RESID 64 (W): CA 55.979 55.979 59.419 -3.439 RESID 64 (W): CB 28.524 28.524 29.781 -1.257 RESID 64 (W): H 6.689 6.689 7.481 -0.792 RESID 65 (R): N 120.429 120.429 120.061 0.368 RESID 65 (R): HA 4.172 4.172 4.067 0.105 RESID 65 (R): C 176.059 176.059 178.234 -2.175 RESID 65 (R): CA 55.324 55.324 60.319 -4.995 RESID 65 (R): CB 28.520 28.520 30.621 -2.101 RESID 65 (R): H 6.450 6.450 8.839 -2.389 RESID 66 (Q): N 125.132 125.132 116.396 8.736 RESID 66 (Q): HA 4.285 4.285 4.186 0.098 RESID 66 (Q): C 176.283 176.283 177.051 -0.768 RESID 66 (Q): CA 55.651 55.651 58.097 -2.446 RESID 66 (Q): CB 28.933 28.933 29.055 -0.121 RESID 66 (Q): H 9.430 9.430 8.220 1.210 RESID 67 (L): N 127.081 127.081 117.294 9.787 RESID 67 (L): HA 4.973 4.973 4.311 0.662 RESID 67 (L): C 177.179 177.179 179.349 -2.170 RESID 67 (L): CA 53.686 53.686 56.859 -3.173 RESID 67 (L): CB 43.939 43.939 43.610 0.329 RESID 67 (L): H 8.971 8.971 7.604 1.367 RESID 68 (N): N 118.458 118.458 117.908 0.550 RESID 68 (N): HA 4.775 4.775 5.341 -0.566 RESID 68 (N): C 174.265 174.265 174.879 -0.614 RESID 68 (N): CA 52.950 52.950 57.388 -4.438 RESID 68 (N): CB 39.499 39.499 36.526 2.973 RESID 68 (N): H 8.898 8.898 8.763 0.135 RESID 69 (V): HA 4.813 4.813 4.060 0.753 RESID 69 (V): C 173.389 173.389 175.473 -2.084 RESID 69 (V): CA 58.272 58.272 63.564 -5.292 RESID 69 (V): CB 34.912 34.912 30.876 4.036 RESID 70 (F): N 118.947 118.947 117.091 1.856 RESID 70 (F): HA 4.898 4.898 4.705 0.193 RESID 70 (F): C 174.591 174.591 175.988 -1.397 RESID 70 (F): CA 55.569 55.569 57.782 -2.213 RESID 70 (F): CB 41.727 41.727 39.332 2.395 RESID 70 (F): H 8.261 8.261 7.797 0.464 RESID 71 (E): N 119.246 119.246 117.759 1.487 RESID 71 (E): HA 3.775 3.775 3.820 -0.045 RESID 71 (E): C 177.200 177.200 174.868 2.332 RESID 71 (E): CA 58.424 58.424 56.129 2.295 RESID 71 (E): H 8.706 8.706 7.818 0.888 RESID 72 (G): N 114.762 114.762 107.414 7.348 RESID 72 (G): HA 4.924 4.924 4.809 0.115 RESID 72 (G): C 174.204 174.204 172.698 1.506 RESID 72 (G): CA 44.922 44.922 43.704 1.218 RESID 72 (G): CB 42.000 42.000 42.425 -0.424 RESID 72 (G): H 9.345 9.345 7.514 1.831 RESID 73 (E): N 121.519 121.519 121.656 -0.137 RESID 73 (E): HA 4.190 4.190 4.881 -0.691 RESID 73 (E): C 174.836 174.836 174.888 -0.052 RESID 73 (E): CA 56.880 56.880 53.906 2.974 RESID 73 (E): CB 30.899 30.899 33.256 -2.357 RESID 73 (E): H 7.866 7.866 8.803 -0.937 RESID 74 (R): N 122.680 122.680 123.197 -0.517 RESID 74 (R): HA 4.870 4.870 4.246 0.624 RESID 74 (R): C 176.222 176.222 176.161 0.061 RESID 74 (R): CA 55.488 55.488 56.496 -1.008 RESID 74 (R): CB 31.145 31.145 30.296 0.849 RESID 74 (R): H 8.446 8.446 8.963 -0.517 RESID 75 (V): N 118.810 118.810 127.208 -8.398 RESID 75 (V): HA 4.738 4.738 4.128 0.610 RESID 75 (V): C 174.877 174.877 176.345 -1.468 RESID 75 (V): CA 58.846 58.846 63.842 -4.995 RESID 75 (V): CB 35.076 35.076 32.663 2.413 RESID 75 (V): H 9.151 9.151 8.858 0.293 RESID 76 (E): N 123.487 123.487 118.919 4.568 RESID 76 (E): HA 4.615 4.615 4.680 -0.065 RESID 76 (E): C 175.631 175.631 174.172 1.459 RESID 76 (E): CA 53.112 53.112 56.007 -2.895 RESID 76 (E): CB 31.390 31.390 34.348 -2.958 RESID 76 (E): H 8.787 8.787 7.704 1.083 RESID 77 (R): N 122.407 122.407 116.851 5.556 RESID 77 (R): HA 3.351 3.351 5.441 -2.090 RESID 77 (R): C 177.220 177.220 175.061 2.159 RESID 77 (R): CA 57.693 57.693 53.482 4.211 RESID 77 (R): CB 29.342 29.342 34.444 -5.102 RESID 77 (R): H 8.160 8.160 8.482 -0.322 RESID 78 (G): N 116.273 116.273 111.024 5.249 RESID 78 (G): C 173.715 173.715 172.519 1.196 RESID 78 (G): CA 44.840 44.840 42.058 2.782 RESID 78 (G): CB 31.660 31.660 31.994 -0.334 RESID 78 (G): H 9.194 9.194 9.102 0.092 RESID 79 (D): HA 4.540 4.540 5.157 -0.617 RESID 79 (D): C 176.099 176.099 175.752 0.347 RESID 79 (D): CA 54.669 54.669 53.259 1.410 RESID 79 (D): CB 40.826 40.826 41.619 -0.793 RESID 80 (V): N 120.501 120.501 127.247 -6.746 RESID 80 (V): HA 3.800 3.800 4.139 -0.340 RESID 80 (V): C 175.957 175.957 176.267 -0.310 RESID 80 (V): CA 64.255 64.255 62.631 1.624 RESID 80 (V): CB 31.533 31.533 29.487 2.046 RESID 80 (V): H 8.658 8.658 8.217 0.441 RESID 81 (I): N 128.523 128.523 124.959 3.564 RESID 81 (I): HA 4.228 4.228 4.238 -0.010 RESID 81 (I): C 175.957 175.957 176.316 -0.359 RESID 81 (I): CA 61.785 61.785 62.933 -1.148 RESID 81 (I): CB 37.300 37.300 38.760 -1.460 RESID 81 (I): H 8.905 8.905 7.950 0.955 RESID 82 (S): N 112.225 112.225 115.282 -3.057 RESID 82 (S): HA 4.851 4.851 4.885 -0.034 RESID 82 (S): C 173.959 173.959 172.730 1.229 RESID 82 (S): CA 57.289 57.289 57.591 -0.302 RESID 82 (S): CB 64.825 64.825 62.977 1.848 RESID 82 (S): H 7.671 7.671 8.243 -0.572 RESID 83 (D): HA 4.521 4.521 4.724 -0.203 RESID 83 (D): C 175.427 175.427 175.548 -0.121 RESID 83 (D): CA 55.078 55.078 54.818 0.260 RESID 83 (D): CB 41.727 41.727 41.018 0.709 N HA C CA CB H RESID 28 (A): 0.733 -0.464 2.295 0.792 -3.385 1.692 RESID 29 (E): 7.006 -0.318 -1.275 1.028 0.295 0.058 RESID 30 (I): -10.658 0.182 -0.987 -2.211 4.186 -0.858 RESID 31 (S): -5.986 0.259 1.117 -2.238 -0.686 -0.568 RESID 32 (G): -1.856 -0.218 -4.226 0.858 0.712 0.143 RESID 33 (I): 2.705 0.780 1.218 -3.355 0.325 -0.081 RESID 34 (V): 13.360 0.407 2.035 1.992 -2.060 1.372 RESID 35 (S): 8.102 -0.066 -1.542 0.864 0.879 1.630 RESID 36 (F): -7.092 0.823 3.187 0.139 -0.473 0.393 RESID 37 (G): -1.333 0.680 0.258 -0.495 2.454 0.134 RESID 38 (K): -3.133 -0.847 1.040 2.514 -1.597 -0.583 RESID 39 (E): -1.259 -0.515 1.810 1.547 0.734 -0.215 RESID 40 (T): -5.402 -0.055 0.866 0.673 0.954 -0.791 RESID 41 (K): -6.305 0.171 0.004 0.374 6.351 0.076 RESID 42 (G): -2.045 ----- ----- 1.730 ----- -0.764 RESID 43 (K): 2.190 0.313 0.668 -3.543 2.929 -0.056 RESID 44 (R): -1.110 -0.058 -1.281 -2.242 -0.214 1.374 RESID 45 (R): 4.991 0.374 0.382 -1.039 -1.211 0.286 RESID 46 (L): 3.961 -0.562 -1.864 2.313 0.686 0.689 RESID 47 (V): 9.129 0.560 1.730 0.729 -1.550 0.491 RESID 48 (I): 0.956 -0.222 0.501 0.002 0.911 0.719 RESID 49 (T): 4.745 -0.550 2.051 2.936 -3.146 -0.161 RESID 50 (P): ----- 0.120 2.300 0.669 2.246 ----- RESID 51 (V): -3.499 -0.033 1.141 2.672 -1.120 0.469 RESID 52 (D): -8.826 -0.172 2.221 0.092 -0.480 -0.840 RESID 53 (G): -5.780 -0.112 1.662 1.361 1.105 -0.410 RESID 54 (S): 2.032 -0.256 -1.561 -0.081 -0.513 -0.842 RESID 55 (D): -1.042 0.259 -2.213 1.009 -2.628 0.312 RESID 56 (P): -1.289 1.007 -3.059 -3.627 1.669 0.017 RESID 57 (Y): 7.700 0.484 -5.249 -4.195 3.895 0.114 RESID 58 (E): 3.890 1.649 -4.230 -5.059 4.909 -0.902 RESID 59 (E): -4.091 0.955 -4.193 -4.003 6.067 1.131 RESID 60 (M): 0.326 0.909 -3.009 -4.502 2.698 0.429 RESID 61 (I): -1.176 0.608 0.117 -9.970 -5.647 1.639 RESID 62 (P): -0.734 0.226 -1.057 -2.849 0.831 0.038 RESID 63 (K): 3.448 -0.394 -2.834 -0.765 0.416 0.096 RESID 64 (W): -9.233 -0.035 -1.198 -3.439 -1.257 -0.792 RESID 65 (R): 0.368 0.105 -2.175 -4.995 -2.101 -2.389 RESID 66 (Q): 8.736 0.098 -0.768 -2.446 -0.121 1.210 RESID 67 (L): 9.787 0.662 -2.170 -3.173 0.329 1.367 RESID 68 (N): 0.550 -0.566 -0.614 -4.438 2.973 0.135 RESID 69 (V): ----- 0.753 -2.084 -5.292 4.036 ----- RESID 70 (F): 1.856 0.193 -1.397 -2.213 2.395 0.464 RESID 71 (E): 1.487 -0.045 2.332 2.295 ----- 0.888 RESID 72 (G): 7.348 0.115 1.506 1.218 -0.424 1.831 RESID 73 (E): -0.137 -0.691 -0.052 2.974 -2.357 -0.937 RESID 74 (R): -0.517 0.624 0.061 -1.008 0.849 -0.517 RESID 75 (V): -8.398 0.610 -1.468 -4.995 2.413 0.293 RESID 76 (E): 4.568 -0.065 1.459 -2.895 -2.958 1.083 RESID 77 (R): 5.556 -2.090 2.159 4.211 -5.102 -0.322 RESID 78 (G): 5.249 ----- 1.196 2.782 -0.334 0.092 RESID 79 (D): ----- -0.617 0.347 1.410 -0.793 ----- RESID 80 (V): -6.746 -0.340 -0.310 1.624 2.046 0.441 RESID 81 (I): 3.564 -0.010 -0.359 -1.148 -1.460 0.955 RESID 82 (S): -3.057 -0.034 1.229 -0.302 1.848 -0.572 RESID 83 (D): ----- -0.203 -0.121 0.260 0.709 ----- DATA CS_STAT_INFO N RMS: 4.618 ppm Count: 102 Average Difference: 0.138 +/- 4.639 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 116 Average Difference: -0.049 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 1.598 ppm Count: 100 Average Difference: 0.155 +/- 1.599 ppm DATA CS_STAT_INFO CA RMS: 2.191 ppm Count: 113 Average Difference: 0.377 +/- 2.168 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 100 Average Difference: -0.249 +/- 1.978 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 102 Average Difference: -0.147 +/- 0.692 ppm