For BMRB entry 18753: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.679 -0.072 RESID 3 (H): C 175.119 175.119 174.161 0.958 RESID 3 (H): CA 56.519 56.519 55.490 1.029 RESID 3 (H): CB 30.438 30.438 29.881 0.557 RESID 4 (M): N 121.890 121.890 121.424 0.466 RESID 4 (M): HA 4.476 4.476 4.220 0.256 RESID 4 (M): C 175.983 175.983 176.121 -0.138 RESID 4 (M): CA 56.072 56.072 55.211 0.861 RESID 4 (M): CB 32.937 32.937 32.135 0.802 RESID 4 (M): H 8.432 8.432 7.478 0.954 RESID 5 (R): N 122.679 122.679 124.395 -1.716 RESID 5 (R): HA 4.366 4.366 4.215 0.151 RESID 5 (R): C 176.386 176.386 176.528 -0.142 RESID 5 (R): CA 56.685 56.685 57.044 -0.359 RESID 5 (R): CB 30.854 30.854 31.136 -0.282 RESID 5 (R): H 8.480 8.480 8.255 0.225 RESID 6 (M): N 121.708 121.708 121.658 0.050 RESID 6 (M): HA 4.510 4.510 4.603 -0.093 RESID 6 (M): C 176.339 176.339 176.052 0.287 RESID 6 (M): CA 56.095 56.095 53.962 2.133 RESID 6 (M): CB 32.854 32.854 31.834 1.020 RESID 6 (M): H 8.529 8.529 8.536 -0.007 RESID 7 (S): N 116.474 116.474 115.018 1.456 RESID 7 (S): HA 4.600 4.600 4.148 0.452 RESID 7 (S): C 174.629 174.629 173.624 1.005 RESID 7 (S): CA 58.595 58.595 60.950 -2.355 RESID 7 (S): CB 64.101 64.101 62.554 1.547 RESID 7 (S): H 8.351 8.351 8.278 0.073 RESID 8 (L): N 123.790 123.790 117.510 6.280 RESID 8 (L): HA 4.441 4.441 4.712 -0.271 RESID 8 (L): C 178.072 178.072 176.010 2.062 RESID 8 (L): CA 55.504 55.504 53.961 1.543 RESID 8 (L): CB 42.156 42.156 42.613 -0.457 RESID 8 (L): H 8.416 8.416 7.909 0.507 RESID 9 (I): N 120.390 120.390 119.813 0.577 RESID 9 (I): HA 4.042 4.042 3.874 0.168 RESID 9 (I): C 177.051 177.051 177.264 -0.213 RESID 9 (I): CA 63.255 63.255 62.541 0.714 RESID 9 (I): CB 38.102 38.102 38.230 -0.128 RESID 9 (I): H 8.128 8.128 8.346 -0.218 RESID 10 (G): N 109.855 109.855 105.359 4.496 RESID 10 (G): C 174.748 174.748 174.986 -0.238 RESID 10 (G): CA 46.080 46.080 45.896 0.184 RESID 10 (G): H 8.480 8.480 8.327 0.153 RESID 11 (E): N 118.723 118.723 118.220 0.503 RESID 11 (E): HA 4.279 4.279 4.118 0.161 RESID 11 (E): C 176.742 176.742 175.990 0.752 RESID 11 (E): CA 56.762 56.762 55.826 0.936 RESID 11 (E): CB 30.188 30.188 29.659 0.529 RESID 11 (E): H 7.888 7.888 8.035 -0.147 RESID 12 (R): N 118.996 118.996 115.218 3.778 RESID 12 (R): HA 4.291 4.291 4.066 0.225 RESID 12 (R): C 175.603 175.603 175.285 0.318 RESID 12 (R): CA 56.512 56.512 56.746 -0.234 RESID 12 (R): CB 31.604 31.604 27.154 4.449 RESID 12 (R): H 7.888 7.888 8.412 -0.524 RESID 13 (F): N 118.509 118.509 117.484 1.025 RESID 13 (F): HA 5.227 5.227 4.413 0.814 RESID 13 (F): C 176.790 176.790 177.847 -1.057 RESID 13 (F): CA 56.622 56.622 56.112 0.510 RESID 13 (F): CB 41.655 41.655 38.784 2.871 RESID 13 (F): H 8.098 8.098 7.550 0.548 RESID 14 (T): N 116.065 116.065 114.710 1.355 RESID 14 (T): HA 4.963 4.963 3.896 1.067 RESID 14 (T): C 175.626 175.626 176.015 -0.389 RESID 14 (T): CA 61.214 61.214 65.946 -4.732 RESID 14 (T): CB 71.198 71.198 68.850 2.348 RESID 14 (T): H 9.560 9.560 8.617 0.943 RESID 15 (E): N 122.039 122.039 117.464 4.575 RESID 15 (E): HA 4.034 4.034 4.232 -0.198 RESID 15 (E): C 178.903 178.903 178.015 0.888 RESID 15 (E): CA 60.868 60.868 58.225 2.643 RESID 15 (E): CB 29.272 29.272 29.645 -0.373 RESID 15 (E): H 9.204 9.204 8.396 0.808 RESID 16 (E): N 118.330 118.330 117.491 0.839 RESID 16 (E): HA 4.053 4.053 4.636 -0.583 RESID 16 (E): C 179.496 179.496 177.544 1.952 RESID 16 (E): CA 59.928 59.928 55.482 4.446 RESID 16 (E): CB 29.772 29.772 29.095 0.677 RESID 16 (E): H 8.530 8.530 8.018 0.512 RESID 17 (E): N 120.584 120.584 120.272 0.312 RESID 17 (E): HA 3.866 3.866 4.218 -0.352 RESID 17 (E): C 178.333 178.333 177.630 0.703 RESID 17 (E): CA 59.844 59.844 58.463 1.381 RESID 17 (E): CB 29.772 29.772 29.464 0.308 RESID 17 (E): H 7.837 7.837 7.827 0.010 RESID 18 (Q): N 117.442 117.442 118.247 -0.805 RESID 18 (Q): HA 3.655 3.655 3.967 -0.312 RESID 18 (Q): C 177.716 177.716 177.642 0.074 RESID 18 (Q): CA 60.178 60.178 58.653 1.525 RESID 18 (Q): CB 28.855 28.855 27.466 1.389 RESID 18 (Q): H 8.668 8.668 8.594 0.074 RESID 19 (K): N 117.910 117.910 122.083 -4.173 RESID 19 (K): HA 3.984 3.984 4.052 -0.068 RESID 19 (K): C 178.808 178.808 178.719 0.089 RESID 19 (K): CA 56.256 56.256 58.775 -2.519 RESID 19 (K): CB 32.132 32.132 31.520 0.612 RESID 19 (K): H 7.962 7.962 7.435 0.527 RESID 20 (L): N 120.585 120.585 119.885 0.700 RESID 20 (L): HA 4.135 4.135 4.239 -0.104 RESID 20 (L): C 179.282 179.282 179.409 -0.127 RESID 20 (L): CA 58.595 58.595 57.242 1.353 RESID 20 (L): CB 42.184 42.184 40.527 1.657 RESID 20 (L): H 7.837 7.837 8.014 -0.177 RESID 21 (L): N 117.443 117.443 121.044 -3.601 RESID 21 (L): HA 3.831 3.831 3.974 -0.143 RESID 21 (L): C 178.594 178.594 178.672 -0.078 RESID 21 (L): CA 56.298 56.298 58.369 -2.071 RESID 21 (L): CB 42.388 42.388 40.968 1.421 RESID 21 (L): H 7.916 7.916 8.309 -0.393 RESID 22 (L): N 118.607 118.607 119.995 -1.388 RESID 22 (L): HA 3.880 3.880 4.015 -0.135 RESID 22 (L): C 178.119 178.119 178.177 -0.058 RESID 22 (L): CA 58.181 58.181 57.770 0.411 RESID 22 (L): CB 41.948 41.948 41.737 0.211 RESID 22 (L): H 8.402 8.402 7.979 0.423 RESID 23 (N): N 116.295 116.295 118.039 -1.744 RESID 23 (N): HA 4.429 4.429 4.440 -0.011 RESID 23 (N): C 177.811 177.811 178.346 -0.535 RESID 23 (N): CA 56.735 56.735 56.278 0.458 RESID 23 (N): CB 38.685 38.685 38.487 0.198 RESID 23 (N): H 8.203 8.203 8.116 0.087 RESID 24 (I): N 118.220 118.220 116.098 2.122 RESID 24 (I): HA 3.956 3.956 3.991 -0.035 RESID 24 (I): CA 64.896 64.896 63.626 1.270 RESID 24 (I): CB 38.326 38.326 37.846 0.480 RESID 24 (I): H 7.686 7.686 8.077 -0.391 RESID 25 (L): N 119.933 119.933 120.278 -0.345 RESID 25 (L): HA 4.165 4.165 4.156 0.009 RESID 25 (L): CA 57.264 57.264 56.718 0.546 RESID 25 (L): CB 38.198 38.198 42.941 -4.743 RESID 25 (L): H 8.036 8.036 7.613 0.423 RESID 26 (I): HA 4.859 4.859 4.094 0.765 RESID 26 (I): C 175.243 175.243 176.406 -1.163 RESID 26 (I): CA 53.902 53.902 60.960 -7.058 RESID 26 (I): CB 39.352 39.352 38.519 0.834 RESID 27 (N): N 120.911 120.911 118.254 2.657 RESID 27 (N): HA 4.658 4.658 4.471 0.187 RESID 27 (N): C 176.874 176.874 175.262 1.612 RESID 27 (N): CA 54.463 54.463 54.932 -0.469 RESID 27 (N): CB 41.474 41.474 38.394 3.080 RESID 27 (N): H 8.299 8.299 8.488 -0.189 RESID 28 (H): N 109.473 109.473 113.040 -3.567 RESID 28 (H): HA 4.663 4.663 4.812 -0.149 RESID 28 (H): CA 54.408 54.408 54.010 0.398 RESID 28 (H): H 8.412 8.412 7.349 1.063 RESID 30 (Y): HA 4.762 4.762 4.625 0.137 RESID 30 (Y): C 176.813 176.813 175.694 1.119 RESID 30 (Y): CA 58.848 58.848 60.632 -1.784 RESID 30 (Y): CB 39.268 39.268 40.159 -0.891 RESID 31 (A): N 121.635 121.635 124.905 -3.270 RESID 31 (A): HA 3.629 3.629 3.881 -0.252 RESID 31 (A): C 178.631 178.631 178.923 -0.292 RESID 31 (A): CA 56.601 56.601 54.962 1.639 RESID 31 (A): CB 18.192 18.192 17.945 0.247 RESID 31 (A): H 7.979 7.979 8.660 -0.681 RESID 32 (I): N 114.598 114.598 119.090 -4.492 RESID 32 (I): HA 3.626 3.626 3.545 0.081 RESID 32 (I): C 177.621 177.621 177.641 -0.020 RESID 32 (I): CA 64.812 64.812 63.491 1.321 RESID 32 (I): CB 37.519 37.519 37.319 0.200 RESID 32 (I): H 7.775 7.775 8.113 -0.338 RESID 33 (E): N 121.947 121.947 120.520 1.427 RESID 33 (E): HA 4.056 4.056 3.858 0.198 RESID 33 (E): C 179.211 179.211 179.027 0.184 RESID 33 (E): CA 59.043 59.043 59.473 -0.430 RESID 33 (E): CB 29.022 29.022 29.116 -0.094 RESID 33 (E): H 7.429 7.429 7.407 0.022 RESID 34 (L): N 120.735 120.735 119.397 1.338 RESID 34 (L): HA 4.353 4.353 3.966 0.387 RESID 34 (L): CA 58.189 58.189 57.557 0.632 RESID 34 (L): CB 41.123 41.123 40.864 0.259 RESID 34 (L): H 8.023 8.023 7.225 0.798 RESID 35 (L): N 119.128 119.128 120.889 -1.761 RESID 35 (L): HA 3.988 3.988 3.731 0.257 RESID 35 (L): C 177.882 177.882 178.645 -0.763 RESID 35 (L): CA 58.291 58.291 58.687 -0.396 RESID 35 (L): CB 42.945 42.945 41.555 1.390 RESID 35 (L): H 7.899 7.899 8.127 -0.228 RESID 36 (S): N 113.151 113.151 113.156 -0.005 RESID 36 (S): HA 4.135 4.135 4.070 0.065 RESID 36 (S): C 177.882 177.882 177.015 0.867 RESID 36 (S): CA 61.621 61.621 61.646 -0.025 RESID 36 (S): CB 63.041 63.041 62.786 0.255 RESID 36 (S): H 8.409 8.409 8.025 0.384 RESID 37 (S): N 117.184 117.184 117.277 -0.093 RESID 37 (S): HA 4.351 4.351 4.136 0.215 RESID 37 (S): C 177.383 177.383 176.844 0.539 RESID 37 (S): CA 61.889 61.889 61.961 -0.072 RESID 37 (S): CB 63.070 63.070 62.945 0.125 RESID 37 (S): H 8.018 8.018 7.836 0.182 RESID 38 (E): N 123.329 123.329 121.451 1.878 RESID 38 (E): HA 4.252 4.252 4.037 0.215 RESID 38 (E): C 175.840 175.840 179.247 -3.407 RESID 38 (E): CA 59.734 59.734 59.047 0.688 RESID 38 (E): CB 29.438 29.438 29.633 -0.195 RESID 38 (E): H 7.807 7.807 8.175 -0.368 RESID 39 (I): N 118.114 118.114 117.110 1.004 RESID 39 (I): HA 3.597 3.597 3.626 -0.029 RESID 39 (I): C 178.523 178.523 177.550 0.973 RESID 39 (I): CA 66.420 66.420 65.063 1.357 RESID 39 (I): CB 37.395 37.395 37.224 0.171 RESID 39 (I): H 8.243 8.243 8.349 -0.106 RESID 40 (N): N 118.640 118.640 118.088 0.552 RESID 40 (N): HA 4.521 4.521 4.332 0.189 RESID 40 (N): C 178.024 178.024 177.273 0.751 RESID 40 (N): CA 57.435 57.435 56.121 1.313 RESID 40 (N): CB 39.212 39.212 37.829 1.383 RESID 40 (N): H 8.324 8.324 8.094 0.230 RESID 41 (D): N 121.895 121.895 120.850 1.045 RESID 41 (D): HA 4.402 4.402 4.443 -0.041 RESID 41 (D): C 178.499 178.499 178.051 0.448 RESID 41 (D): CA 57.680 57.680 56.798 0.882 RESID 41 (D): CB 40.018 40.018 40.526 -0.508 RESID 41 (D): H 8.465 8.465 7.855 0.610 RESID 42 (I): N 122.044 122.044 120.193 1.851 RESID 42 (I): HA 4.238 4.238 3.788 0.450 RESID 42 (I): C 180.184 180.184 178.059 2.125 RESID 42 (I): CA 64.005 64.005 64.349 -0.344 RESID 42 (I): CB 38.722 38.722 38.146 0.576 RESID 42 (I): H 8.071 8.071 7.640 0.431 RESID 43 (E): N 121.312 121.312 118.872 2.440 RESID 43 (E): HA 4.003 4.003 4.087 -0.084 RESID 43 (E): C 179.211 179.211 178.452 0.759 RESID 43 (E): CA 59.853 59.853 59.352 0.501 RESID 43 (E): CB 29.605 29.605 29.912 -0.307 RESID 43 (E): H 8.941 8.941 8.266 0.675 RESID 44 (T): N 107.881 107.881 110.827 -2.946 RESID 44 (T): HA 4.511 4.511 4.423 0.088 RESID 44 (T): C 175.911 175.911 176.074 -0.163 RESID 44 (T): CA 62.939 62.939 62.589 0.350 RESID 44 (T): CB 70.591 70.591 69.764 0.827 RESID 44 (T): H 8.259 8.259 8.084 0.175 RESID 45 (G): N 109.679 109.679 110.411 -0.732 RESID 45 (G): C 174.796 174.796 174.569 0.227 RESID 45 (G): CA 45.861 45.861 45.449 0.412 RESID 45 (G): H 7.828 7.828 8.156 -0.328 RESID 46 (T): N 116.423 116.423 110.515 5.908 RESID 46 (T): HA 4.239 4.239 3.916 0.323 RESID 46 (T): C 174.060 174.060 174.771 -0.711 RESID 46 (T): CA 64.711 64.711 62.937 1.774 RESID 46 (T): CB 68.841 68.841 66.524 2.317 RESID 46 (T): H 8.282 8.282 7.488 0.794 RESID 47 (K): N 119.717 119.717 122.460 -2.743 RESID 47 (K): HA 4.500 4.500 4.049 0.451 RESID 47 (K): C 173.917 173.917 176.262 -2.345 RESID 47 (K): CA 55.089 55.089 56.828 -1.739 RESID 47 (K): CB 35.769 35.769 32.817 2.952 RESID 47 (K): H 7.471 7.471 8.109 -0.638 RESID 48 (N): N 121.245 121.245 121.204 0.041 RESID 48 (N): HA 5.004 5.004 4.932 0.072 RESID 48 (N): C 174.368 174.368 173.705 0.663 RESID 48 (N): CA 52.933 52.933 52.937 -0.004 RESID 48 (N): CB 40.185 40.185 40.725 -0.540 RESID 48 (N): H 8.609 8.609 8.239 0.370 RESID 49 (V): N 118.914 118.914 124.146 -5.232 RESID 49 (V): HA 4.554 4.554 4.315 0.239 RESID 49 (V): C 174.511 174.511 174.650 -0.139 RESID 49 (V): CA 60.134 60.134 61.959 -1.825 RESID 49 (V): CB 35.853 35.853 34.565 1.288 RESID 49 (V): H 8.157 8.157 8.132 0.025 RESID 50 (D): N 121.965 121.965 124.571 -2.606 RESID 50 (D): HA 4.675 4.675 4.611 0.064 RESID 50 (D): C 176.695 176.695 176.820 -0.125 RESID 50 (D): CA 54.310 54.310 53.837 0.473 RESID 50 (D): CB 42.017 42.017 39.375 2.642 RESID 50 (D): H 8.345 8.345 8.800 -0.455 RESID 51 (G): N 109.036 109.036 111.146 -2.110 RESID 51 (G): C 176.718 176.718 176.148 0.570 RESID 51 (G): CA 47.940 47.940 45.641 2.299 RESID 51 (G): H 8.924 8.924 8.398 0.526 RESID 52 (T): N 118.002 118.002 116.205 1.797 RESID 52 (T): HA 4.439 4.439 4.084 0.355 RESID 52 (T): C 176.576 176.576 176.194 0.382 RESID 52 (T): CA 66.336 66.336 66.379 -0.043 RESID 52 (T): CB 68.508 68.508 68.356 0.152 RESID 52 (T): H 8.402 8.402 8.173 0.229 RESID 53 (T): N 121.770 121.770 116.251 5.519 RESID 53 (T): HA 4.234 4.234 4.154 0.080 RESID 53 (T): C 175.721 175.721 176.601 -0.880 RESID 53 (T): CB 67.655 67.655 68.423 -0.768 RESID 53 (T): H 8.279 8.279 8.411 -0.132 RESID 54 (Y): N 120.996 120.996 120.789 0.207 RESID 54 (Y): HA 3.938 3.938 4.117 -0.179 RESID 54 (Y): CA 61.926 61.926 62.040 -0.114 RESID 54 (Y): CB 38.198 38.198 37.878 0.320 RESID 54 (Y): H 8.338 8.338 8.191 0.147 RESID 55 (K): N 117.094 117.094 118.924 -1.830 RESID 55 (K): HA 3.929 3.929 3.970 -0.041 RESID 55 (K): C 179.828 179.828 178.883 0.945 RESID 55 (K): CA 59.596 59.596 59.378 0.218 RESID 55 (K): CB 32.312 32.312 32.108 0.204 RESID 55 (K): H 8.008 8.008 8.608 -0.600 RESID 56 (K): N 120.091 120.091 119.791 0.300 RESID 56 (K): HA 4.087 4.087 4.008 0.079 RESID 56 (K): C 179.425 179.425 179.106 0.319 RESID 56 (K): CA 59.912 59.912 59.544 0.368 RESID 56 (K): CB 32.549 32.549 32.130 0.419 RESID 56 (K): H 7.973 7.973 8.044 -0.071 RESID 57 (L): N 121.220 121.220 120.749 0.471 RESID 57 (L): HA 3.934 3.934 4.085 -0.151 RESID 57 (L): C 178.451 178.451 178.218 0.233 RESID 57 (L): CA 58.533 58.533 58.111 0.422 RESID 57 (L): CB 40.251 40.251 42.123 -1.872 RESID 57 (L): H 8.351 8.351 7.891 0.460 RESID 58 (V): N 119.598 119.598 118.249 1.349 RESID 58 (V): HA 3.618 3.618 4.155 -0.537 RESID 58 (V): C 178.143 178.143 178.017 0.126 RESID 58 (V): CA 67.175 67.175 65.346 1.829 RESID 58 (V): CB 31.604 31.604 31.452 0.152 RESID 58 (V): H 8.168 8.168 8.631 -0.463 RESID 59 (T): N 116.109 116.109 116.870 -0.761 RESID 59 (T): HA 4.342 4.342 4.121 0.221 RESID 59 (T): C 176.908 176.908 176.599 0.309 RESID 59 (T): CA 67.089 67.089 65.917 1.172 RESID 59 (T): CB 69.008 69.008 68.890 0.118 RESID 59 (T): H 8.039 8.039 8.346 -0.307 RESID 60 (L): N 123.250 123.250 121.860 1.390 RESID 60 (L): HA 4.197 4.197 3.991 0.206 RESID 60 (L): C 177.739 177.739 178.380 -0.641 RESID 60 (L): CA 58.495 58.495 58.669 -0.174 RESID 60 (L): CB 42.383 42.383 41.106 1.277 RESID 60 (L): H 7.983 7.983 7.921 0.062 RESID 61 (Y): N 120.339 120.339 118.757 1.582 RESID 61 (Y): HA 4.285 4.285 4.216 0.069 RESID 61 (Y): C 177.478 177.478 177.851 -0.373 RESID 61 (Y): CA 61.429 61.429 60.939 0.490 RESID 61 (Y): CB 38.685 38.685 37.610 1.075 RESID 61 (Y): H 8.715 8.715 7.769 0.946 RESID 62 (D): N 119.058 119.058 119.876 -0.818 RESID 62 (D): HA 4.241 4.241 4.143 0.098 RESID 62 (D): C 178.428 178.428 177.916 0.512 RESID 62 (D): CA 57.563 57.563 56.513 1.050 RESID 62 (D): CB 40.185 40.185 40.580 -0.395 RESID 62 (D): H 8.509 8.509 7.664 0.845 RESID 63 (R): N 119.499 119.499 117.367 2.132 RESID 63 (R): HA 4.101 4.101 4.389 -0.288 RESID 63 (R): C 178.428 178.428 177.278 1.150 RESID 63 (R): CA 59.472 59.472 57.681 1.791 RESID 63 (R): CB 29.855 29.855 31.766 -1.911 RESID 63 (R): H 7.903 7.903 7.754 0.149 RESID 64 (F): N 116.539 116.539 122.069 -5.530 RESID 64 (F): HA 4.386 4.386 4.329 0.057 RESID 64 (F): C 177.336 177.336 176.924 0.412 RESID 64 (F): CA 60.517 60.517 61.631 -1.114 RESID 64 (F): CB 39.768 39.768 39.291 0.478 RESID 64 (F): H 8.026 8.026 8.841 -0.815 RESID 65 (R): N 118.054 118.054 117.733 0.321 RESID 65 (R): HA 4.082 4.082 3.718 0.364 RESID 65 (R): C 176.742 176.742 177.701 -0.959 RESID 65 (R): CA 57.845 57.845 57.944 -0.099 RESID 65 (R): CB 30.438 30.438 30.011 0.427 RESID 65 (R): H 7.881 7.881 7.819 0.062 RESID 66 (F): N 118.576 118.576 117.169 1.407 RESID 66 (F): HA 4.814 4.814 4.611 0.203 RESID 66 (F): C 175.793 175.793 177.343 -1.550 RESID 66 (F): CA 57.294 57.294 59.618 -2.324 RESID 66 (F): CB 39.601 39.601 39.111 0.490 RESID 66 (F): H 8.036 8.036 7.563 0.473 RESID 67 (E): N 121.344 121.344 117.858 3.486 RESID 67 (E): HA 4.331 4.331 4.455 -0.124 RESID 67 (E): C 175.199 175.199 176.827 -1.628 RESID 67 (E): CA 56.906 56.906 57.307 -0.401 RESID 67 (E): CB 30.271 30.271 31.320 -1.049 RESID 67 (E): H 8.102 8.102 7.944 0.158 N HA C CA CB H RESID 4 (M): 0.466 0.256 -0.138 0.861 0.802 0.954 RESID 5 (R): -1.716 0.151 -0.142 -0.359 -0.282 0.225 RESID 6 (M): 0.050 -0.093 0.287 2.133 1.020 -0.007 RESID 7 (S): 1.456 0.452 1.005 -2.355 1.547 0.073 RESID 8 (L): 6.280 -0.271 2.062 1.543 -0.457 0.507 RESID 9 (I): 0.577 0.168 -0.213 0.714 -0.128 -0.218 RESID 10 (G): 4.496 ----- -0.238 0.184 ----- 0.153 RESID 11 (E): 0.503 0.161 0.752 0.936 0.529 -0.147 RESID 12 (R): 3.778 0.225 0.318 -0.234 4.449 -0.524 RESID 13 (F): 1.025 0.814 -1.057 0.510 2.871 0.548 RESID 14 (T): 1.355 1.067 -0.389 -4.732 2.348 0.943 RESID 15 (E): 4.575 -0.198 0.888 2.643 -0.373 0.808 RESID 16 (E): 0.839 -0.583 1.952 4.446 0.677 0.512 RESID 17 (E): 0.312 -0.352 0.703 1.381 0.308 0.010 RESID 18 (Q): -0.805 -0.312 0.074 1.525 1.389 0.074 RESID 19 (K): -4.173 -0.068 0.089 -2.519 0.612 0.527 RESID 20 (L): 0.700 -0.104 -0.127 1.353 1.657 -0.177 RESID 21 (L): -3.601 -0.143 -0.078 -2.071 1.421 -0.393 RESID 22 (L): -1.388 -0.135 -0.058 0.411 0.211 0.423 RESID 23 (N): -1.744 -0.011 -0.535 0.458 0.198 0.087 RESID 24 (I): 2.122 -0.035 ----- 1.270 0.480 -0.391 RESID 25 (L): -0.345 0.009 ----- 0.546 -4.743 0.423 RESID 26 (I): ----- 0.765 -1.163 -7.058 0.834 ----- RESID 27 (N): 2.657 0.187 1.612 -0.469 3.080 -0.189 RESID 28 (H): -3.567 -0.149 ----- 0.398 ----- 1.063 RESID 30 (Y): ----- 0.137 1.119 -1.784 -0.891 ----- RESID 31 (A): -3.270 -0.252 -0.292 1.639 0.247 -0.681 RESID 32 (I): -4.492 0.081 -0.020 1.321 0.200 -0.338 RESID 33 (E): 1.427 0.198 0.184 -0.430 -0.094 0.022 RESID 34 (L): 1.338 0.387 ----- 0.632 0.259 0.798 RESID 35 (L): -1.761 0.257 -0.763 -0.396 1.390 -0.228 RESID 36 (S): -0.005 0.065 0.867 -0.025 0.255 0.384 RESID 37 (S): -0.093 0.215 0.539 -0.072 0.125 0.182 RESID 38 (E): 1.878 0.215 -3.407 0.688 -0.195 -0.368 RESID 39 (I): 1.004 -0.029 0.973 1.357 0.171 -0.106 RESID 40 (N): 0.552 0.189 0.751 1.313 1.383 0.230 RESID 41 (D): 1.045 -0.041 0.448 0.882 -0.508 0.610 RESID 42 (I): 1.851 0.450 2.125 -0.344 0.576 0.431 RESID 43 (E): 2.440 -0.084 0.759 0.501 -0.307 0.675 RESID 44 (T): -2.946 0.088 -0.163 0.350 0.827 0.175 RESID 45 (G): -0.732 ----- 0.227 0.412 ----- -0.328 RESID 46 (T): 5.908 0.323 -0.711 1.774 2.317 0.794 RESID 47 (K): -2.743 0.451 -2.345 -1.739 2.952 -0.638 RESID 48 (N): 0.041 0.072 0.663 -0.004 -0.540 0.370 RESID 49 (V): -5.232 0.239 -0.139 -1.825 1.288 0.025 RESID 50 (D): -2.606 0.064 -0.125 0.473 2.642 -0.455 RESID 51 (G): -2.110 ----- 0.570 2.299 ----- 0.526 RESID 52 (T): 1.797 0.355 0.382 -0.043 0.152 0.229 RESID 53 (T): 5.519 0.080 -0.880 ----- -0.768 -0.132 RESID 54 (Y): 0.207 -0.179 ----- -0.114 0.320 0.147 RESID 55 (K): -1.830 -0.041 0.945 0.218 0.204 -0.600 RESID 56 (K): 0.300 0.079 0.319 0.368 0.419 -0.071 RESID 57 (L): 0.471 -0.151 0.233 0.422 -1.872 0.460 RESID 58 (V): 1.349 -0.537 0.126 1.829 0.152 -0.463 RESID 59 (T): -0.761 0.221 0.309 1.172 0.118 -0.307 RESID 60 (L): 1.390 0.206 -0.641 -0.174 1.277 0.062 RESID 61 (Y): 1.582 0.069 -0.373 0.490 1.075 0.946 RESID 62 (D): -0.818 0.098 0.512 1.050 -0.395 0.845 RESID 63 (R): 2.132 -0.288 1.150 1.791 -1.911 0.149 RESID 64 (F): -5.530 0.057 0.412 -1.114 0.478 -0.815 RESID 65 (R): 0.321 0.364 -0.959 -0.099 0.427 0.062 RESID 66 (F): 1.407 0.203 -1.550 -2.324 0.490 0.473 RESID 67 (E): 3.486 -0.124 -1.628 -0.401 -1.049 0.158 DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 61 Average Difference: -0.268 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 66 Average Difference: -0.101 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 59 Average Difference: -0.105 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 63 Average Difference: -0.201 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 1.423 ppm Count: 60 Average Difference: -0.504 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 61 Average Difference: -0.139 +/- 0.459 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.740 -0.133 RESID 3 (H): C 175.119 175.119 173.325 1.794 RESID 3 (H): CA 56.519 56.519 55.749 0.770 RESID 3 (H): CB 30.438 30.438 31.928 -1.490 RESID 4 (M): N 121.890 121.890 121.364 0.526 RESID 4 (M): HA 4.476 4.476 4.443 0.033 RESID 4 (M): C 175.983 175.983 175.499 0.484 RESID 4 (M): CA 56.072 56.072 55.308 0.764 RESID 4 (M): CB 32.937 32.937 32.886 0.051 RESID 4 (M): H 8.432 8.432 7.858 0.574 RESID 5 (R): N 122.679 122.679 122.987 -0.308 RESID 5 (R): HA 4.366 4.366 4.544 -0.178 RESID 5 (R): C 176.386 176.386 174.864 1.522 RESID 5 (R): CA 56.685 56.685 55.523 1.162 RESID 5 (R): CB 30.854 30.854 32.877 -2.022 RESID 5 (R): H 8.480 8.480 8.378 0.102 RESID 6 (M): N 121.708 121.708 121.591 0.117 RESID 6 (M): HA 4.510 4.510 4.626 -0.116 RESID 6 (M): C 176.339 176.339 176.061 0.278 RESID 6 (M): CA 56.095 56.095 54.433 1.662 RESID 6 (M): CB 32.854 32.854 32.508 0.346 RESID 6 (M): H 8.529 8.529 8.618 -0.089 RESID 7 (S): N 116.474 116.474 115.181 1.293 RESID 7 (S): HA 4.600 4.600 4.087 0.513 RESID 7 (S): C 174.629 174.629 173.623 1.006 RESID 7 (S): CA 58.595 58.595 60.892 -2.297 RESID 7 (S): CB 64.101 64.101 62.511 1.590 RESID 7 (S): H 8.351 8.351 8.298 0.053 RESID 8 (L): N 123.790 123.790 121.219 2.571 RESID 8 (L): HA 4.441 4.441 4.686 -0.245 RESID 8 (L): C 178.072 178.072 176.043 2.029 RESID 8 (L): CA 55.504 55.504 53.838 1.666 RESID 8 (L): CB 42.156 42.156 42.291 -0.135 RESID 8 (L): H 8.416 8.416 7.968 0.448 RESID 9 (I): N 120.390 120.390 120.825 -0.435 RESID 9 (I): HA 4.042 4.042 3.907 0.135 RESID 9 (I): C 177.051 177.051 176.804 0.247 RESID 9 (I): CA 63.255 63.255 62.115 1.140 RESID 9 (I): CB 38.102 38.102 38.455 -0.353 RESID 9 (I): H 8.128 8.128 8.335 -0.207 RESID 10 (G): N 109.855 109.855 105.579 4.276 RESID 10 (G): C 174.748 174.748 174.479 0.269 RESID 10 (G): CA 46.080 46.080 45.332 0.748 RESID 10 (G): H 8.480 8.480 8.545 -0.065 RESID 11 (E): N 118.723 118.723 118.390 0.333 RESID 11 (E): HA 4.279 4.279 4.163 0.116 RESID 11 (E): C 176.742 176.742 176.083 0.659 RESID 11 (E): CA 56.762 56.762 55.333 1.429 RESID 11 (E): CB 30.188 30.188 30.647 -0.459 RESID 11 (E): H 7.888 7.888 7.832 0.056 RESID 12 (R): N 118.996 118.996 116.617 2.379 RESID 12 (R): HA 4.291 4.291 4.033 0.258 RESID 12 (R): C 175.603 175.603 175.562 0.041 RESID 12 (R): CA 56.512 56.512 57.052 -0.540 RESID 12 (R): CB 31.604 31.604 27.192 4.412 RESID 12 (R): H 7.888 7.888 7.841 0.047 RESID 13 (F): N 118.509 118.509 118.377 0.132 RESID 13 (F): HA 5.227 5.227 4.502 0.725 RESID 13 (F): C 176.790 176.790 177.908 -1.118 RESID 13 (F): CA 56.622 56.622 56.265 0.357 RESID 13 (F): CB 41.655 41.655 38.789 2.866 RESID 13 (F): H 8.098 8.098 7.400 0.698 RESID 14 (T): N 116.065 116.065 114.878 1.187 RESID 14 (T): HA 4.963 4.963 4.028 0.935 RESID 14 (T): C 175.626 175.626 176.085 -0.459 RESID 14 (T): CA 61.214 61.214 66.187 -4.973 RESID 14 (T): CB 71.198 71.198 68.867 2.331 RESID 14 (T): H 9.560 9.560 8.593 0.967 RESID 15 (E): N 122.039 122.039 117.464 4.575 RESID 15 (E): HA 4.034 4.034 4.337 -0.303 RESID 15 (E): C 178.903 178.903 178.435 0.468 RESID 15 (E): CA 60.868 60.868 58.131 2.737 RESID 15 (E): CB 29.272 29.272 29.555 -0.283 RESID 15 (E): H 9.204 9.204 8.641 0.563 RESID 16 (E): N 118.330 118.330 118.786 -0.456 RESID 16 (E): HA 4.053 4.053 4.602 -0.549 RESID 16 (E): C 179.496 179.496 177.608 1.888 RESID 16 (E): CA 59.928 59.928 56.427 3.501 RESID 16 (E): CB 29.772 29.772 29.594 0.178 RESID 16 (E): H 8.530 8.530 7.929 0.601 RESID 17 (E): N 120.584 120.584 120.117 0.467 RESID 17 (E): HA 3.866 3.866 4.210 -0.344 RESID 17 (E): C 178.333 178.333 177.768 0.565 RESID 17 (E): CA 59.844 59.844 58.276 1.568 RESID 17 (E): CB 29.772 29.772 29.522 0.250 RESID 17 (E): H 7.837 7.837 7.839 -0.002 RESID 18 (Q): N 117.442 117.442 118.839 -1.397 RESID 18 (Q): HA 3.655 3.655 3.868 -0.213 RESID 18 (Q): C 177.716 177.716 178.000 -0.284 RESID 18 (Q): CA 60.178 60.178 58.567 1.611 RESID 18 (Q): CB 28.855 28.855 27.489 1.366 RESID 18 (Q): H 8.668 8.668 8.449 0.219 RESID 19 (K): N 117.910 117.910 121.738 -3.828 RESID 19 (K): HA 3.984 3.984 4.083 -0.099 RESID 19 (K): C 178.808 178.808 178.567 0.241 RESID 19 (K): CA 56.256 56.256 58.822 -2.566 RESID 19 (K): CB 32.132 32.132 31.562 0.570 RESID 19 (K): H 7.962 7.962 7.580 0.382 RESID 20 (L): N 120.585 120.585 118.970 1.615 RESID 20 (L): HA 4.135 4.135 4.264 -0.129 RESID 20 (L): C 179.282 179.282 179.210 0.072 RESID 20 (L): CA 58.595 58.595 56.631 1.964 RESID 20 (L): CB 42.184 42.184 40.387 1.797 RESID 20 (L): H 7.837 7.837 7.938 -0.101 RESID 21 (L): N 117.443 117.443 121.341 -3.898 RESID 21 (L): HA 3.831 3.831 3.989 -0.158 RESID 21 (L): C 178.594 178.594 178.362 0.232 RESID 21 (L): CA 56.298 56.298 58.435 -2.137 RESID 21 (L): CB 42.388 42.388 41.180 1.208 RESID 21 (L): H 7.916 7.916 8.459 -0.543 RESID 22 (L): N 118.607 118.607 119.806 -1.199 RESID 22 (L): HA 3.880 3.880 3.996 -0.116 RESID 22 (L): C 178.119 178.119 178.656 -0.537 RESID 22 (L): CA 58.181 58.181 58.160 0.021 RESID 22 (L): CB 41.948 41.948 40.716 1.232 RESID 22 (L): H 8.402 8.402 8.161 0.241 RESID 23 (N): N 116.295 116.295 117.052 -0.757 RESID 23 (N): HA 4.429 4.429 4.413 0.016 RESID 23 (N): C 177.811 177.811 177.975 -0.164 RESID 23 (N): CA 56.735 56.735 56.462 0.273 RESID 23 (N): CB 38.685 38.685 38.487 0.198 RESID 23 (N): H 8.203 8.203 8.179 0.024 RESID 24 (I): N 118.220 118.220 115.098 3.122 RESID 24 (I): HA 3.956 3.956 4.085 -0.129 RESID 24 (I): CA 64.896 64.896 63.005 1.891 RESID 24 (I): CB 38.326 38.326 38.209 0.117 RESID 24 (I): H 7.686 7.686 7.553 0.133 RESID 25 (L): N 119.933 119.933 120.834 -0.901 RESID 25 (L): HA 4.165 4.165 4.190 -0.025 RESID 25 (L): CA 57.264 57.264 56.740 0.524 RESID 25 (L): CB 38.198 38.198 42.820 -4.622 RESID 25 (L): H 8.036 8.036 7.862 0.174 RESID 26 (I): HA 4.859 4.859 4.049 0.810 RESID 26 (I): C 175.243 175.243 176.341 -1.098 RESID 26 (I): CA 53.902 53.902 60.685 -6.783 RESID 26 (I): CB 39.352 39.352 38.512 0.840 RESID 27 (N): N 120.911 120.911 117.054 3.857 RESID 27 (N): HA 4.658 4.658 4.512 0.146 RESID 27 (N): C 176.874 176.874 174.798 2.076 RESID 27 (N): CA 54.463 54.463 54.440 0.023 RESID 27 (N): CB 41.474 41.474 38.691 2.783 RESID 27 (N): H 8.299 8.299 8.350 -0.051 RESID 28 (H): N 109.473 109.473 115.212 -5.739 RESID 28 (H): HA 4.663 4.663 4.741 -0.078 RESID 28 (H): CA 54.408 54.408 54.774 -0.366 RESID 28 (H): H 8.412 8.412 7.440 0.972 RESID 30 (Y): HA 4.762 4.762 4.703 0.059 RESID 30 (Y): C 176.813 176.813 176.531 0.282 RESID 30 (Y): CA 58.848 58.848 58.489 0.359 RESID 30 (Y): CB 39.268 39.268 40.886 -1.618 RESID 31 (A): N 121.635 121.635 122.262 -0.627 RESID 31 (A): HA 3.629 3.629 3.766 -0.137 RESID 31 (A): C 178.631 178.631 177.947 0.684 RESID 31 (A): CA 56.601 56.601 54.640 1.961 RESID 31 (A): CB 18.192 18.192 17.871 0.321 RESID 31 (A): H 7.979 7.979 8.739 -0.760 RESID 32 (I): N 114.598 114.598 119.065 -4.467 RESID 32 (I): HA 3.626 3.626 3.686 -0.060 RESID 32 (I): C 177.621 177.621 177.072 0.549 RESID 32 (I): CA 64.812 64.812 62.996 1.815 RESID 32 (I): CB 37.519 37.519 36.999 0.520 RESID 32 (I): H 7.775 7.775 8.069 -0.294 RESID 33 (E): N 121.947 121.947 120.881 1.066 RESID 33 (E): HA 4.056 4.056 3.908 0.148 RESID 33 (E): C 179.211 179.211 178.738 0.473 RESID 33 (E): CA 59.043 59.043 59.755 -0.712 RESID 33 (E): CB 29.022 29.022 29.271 -0.249 RESID 33 (E): H 7.429 7.429 8.314 -0.885 RESID 34 (L): N 120.735 120.735 117.961 2.774 RESID 34 (L): HA 4.353 4.353 3.926 0.427 RESID 34 (L): CA 58.189 58.189 57.238 0.951 RESID 34 (L): CB 41.123 41.123 41.282 -0.159 RESID 34 (L): H 8.023 8.023 6.861 1.162 RESID 35 (L): N 119.128 119.128 120.247 -1.119 RESID 35 (L): HA 3.988 3.988 3.742 0.246 RESID 35 (L): C 177.882 177.882 178.712 -0.830 RESID 35 (L): CA 58.291 58.291 58.086 0.205 RESID 35 (L): CB 42.945 42.945 41.266 1.679 RESID 35 (L): H 7.899 7.899 7.687 0.212 RESID 36 (S): N 113.151 113.151 112.920 0.231 RESID 36 (S): HA 4.135 4.135 4.062 0.073 RESID 36 (S): C 177.882 177.882 176.999 0.883 RESID 36 (S): CA 61.621 61.621 61.800 -0.179 RESID 36 (S): CB 63.041 63.041 62.691 0.351 RESID 36 (S): H 8.409 8.409 7.950 0.459 RESID 37 (S): N 117.184 117.184 117.440 -0.256 RESID 37 (S): HA 4.351 4.351 4.133 0.218 RESID 37 (S): C 177.383 177.383 176.853 0.530 RESID 37 (S): CA 61.889 61.889 61.981 -0.092 RESID 37 (S): CB 63.070 63.070 62.966 0.104 RESID 37 (S): H 8.018 8.018 7.828 0.190 RESID 38 (E): N 123.329 123.329 120.961 2.368 RESID 38 (E): HA 4.252 4.252 4.107 0.145 RESID 38 (E): C 175.840 175.840 179.284 -3.444 RESID 38 (E): CA 59.734 59.734 59.225 0.509 RESID 38 (E): CB 29.438 29.438 29.699 -0.261 RESID 38 (E): H 7.807 7.807 8.176 -0.369 RESID 39 (I): N 118.114 118.114 116.981 1.133 RESID 39 (I): HA 3.597 3.597 3.658 -0.061 RESID 39 (I): C 178.523 178.523 177.496 1.027 RESID 39 (I): CA 66.420 66.420 65.271 1.149 RESID 39 (I): CB 37.395 37.395 37.151 0.244 RESID 39 (I): H 8.243 8.243 8.447 -0.204 RESID 40 (N): N 118.640 118.640 118.153 0.487 RESID 40 (N): HA 4.521 4.521 4.331 0.190 RESID 40 (N): C 178.024 178.024 177.272 0.752 RESID 40 (N): CA 57.435 57.435 56.177 1.258 RESID 40 (N): CB 39.212 39.212 37.873 1.339 RESID 40 (N): H 8.324 8.324 8.100 0.224 RESID 41 (D): N 121.895 121.895 120.579 1.316 RESID 41 (D): HA 4.402 4.402 4.467 -0.065 RESID 41 (D): C 178.499 178.499 177.995 0.504 RESID 41 (D): CA 57.680 57.680 56.715 0.965 RESID 41 (D): CB 40.018 40.018 40.587 -0.569 RESID 41 (D): H 8.465 8.465 7.901 0.564 RESID 42 (I): N 122.044 122.044 120.019 2.025 RESID 42 (I): HA 4.238 4.238 3.891 0.347 RESID 42 (I): C 180.184 180.184 178.000 2.184 RESID 42 (I): CA 64.005 64.005 63.844 0.161 RESID 42 (I): CB 38.722 38.722 38.313 0.409 RESID 42 (I): H 8.071 8.071 7.655 0.416 RESID 43 (E): N 121.312 121.312 119.342 1.970 RESID 43 (E): HA 4.003 4.003 4.084 -0.081 RESID 43 (E): C 179.211 179.211 178.280 0.931 RESID 43 (E): CA 59.853 59.853 59.430 0.423 RESID 43 (E): CB 29.605 29.605 29.904 -0.299 RESID 43 (E): H 8.941 8.941 8.299 0.642 RESID 44 (T): N 107.881 107.881 110.934 -3.053 RESID 44 (T): HA 4.511 4.511 4.499 0.012 RESID 44 (T): C 175.911 175.911 175.516 0.395 RESID 44 (T): CA 62.939 62.939 62.456 0.483 RESID 44 (T): CB 70.591 70.591 70.076 0.515 RESID 44 (T): H 8.259 8.259 8.096 0.163 RESID 45 (G): N 109.679 109.679 109.395 0.284 RESID 45 (G): C 174.796 174.796 174.366 0.430 RESID 45 (G): CA 45.861 45.861 45.649 0.212 RESID 45 (G): H 7.828 7.828 7.964 -0.136 RESID 46 (T): N 116.423 116.423 113.248 3.175 RESID 46 (T): HA 4.239 4.239 3.994 0.245 RESID 46 (T): C 174.060 174.060 174.368 -0.308 RESID 46 (T): CA 64.711 64.711 62.891 1.821 RESID 46 (T): CB 68.841 68.841 66.918 1.923 RESID 46 (T): H 8.282 8.282 7.536 0.746 RESID 47 (K): N 119.717 119.717 120.994 -1.277 RESID 47 (K): HA 4.500 4.500 4.084 0.416 RESID 47 (K): C 173.917 173.917 176.491 -2.574 RESID 47 (K): CA 55.089 55.089 56.436 -1.347 RESID 47 (K): CB 35.769 35.769 32.886 2.883 RESID 47 (K): H 7.471 7.471 7.913 -0.443 RESID 48 (N): N 121.245 121.245 120.528 0.717 RESID 48 (N): HA 5.004 5.004 4.885 0.119 RESID 48 (N): C 174.368 174.368 173.634 0.734 RESID 48 (N): CA 52.933 52.933 53.120 -0.187 RESID 48 (N): CB 40.185 40.185 39.593 0.592 RESID 48 (N): H 8.609 8.609 8.496 0.113 RESID 49 (V): N 118.914 118.914 121.872 -2.958 RESID 49 (V): HA 4.554 4.554 4.191 0.363 RESID 49 (V): C 174.511 174.511 174.537 -0.026 RESID 49 (V): CA 60.134 60.134 61.591 -1.457 RESID 49 (V): CB 35.853 35.853 34.392 1.461 RESID 49 (V): H 8.157 8.157 8.284 -0.127 RESID 50 (D): N 121.965 121.965 122.775 -0.810 RESID 50 (D): HA 4.675 4.675 4.635 0.040 RESID 50 (D): C 176.695 176.695 177.929 -1.234 RESID 50 (D): CA 54.310 54.310 54.239 0.071 RESID 50 (D): CB 42.017 42.017 41.864 0.153 RESID 50 (D): H 8.345 8.345 8.414 -0.069 RESID 51 (G): N 109.036 109.036 106.435 2.601 RESID 51 (G): C 176.718 176.718 176.055 0.663 RESID 51 (G): CA 47.940 47.940 47.102 0.838 RESID 51 (G): H 8.924 8.924 8.549 0.375 RESID 52 (T): N 118.002 118.002 118.307 -0.305 RESID 52 (T): HA 4.439 4.439 3.930 0.509 RESID 52 (T): C 176.576 176.576 176.407 0.169 RESID 52 (T): CA 66.336 66.336 67.788 -1.452 RESID 52 (T): CB 68.508 68.508 68.477 0.031 RESID 52 (T): H 8.402 8.402 7.955 0.448 RESID 53 (T): N 121.770 121.770 117.042 4.728 RESID 53 (T): HA 4.234 4.234 4.104 0.130 RESID 53 (T): C 175.721 175.721 176.195 -0.474 RESID 53 (T): CB 67.655 67.655 68.472 -0.816 RESID 53 (T): H 8.279 8.279 7.847 0.432 RESID 54 (Y): N 120.996 120.996 120.896 0.100 RESID 54 (Y): HA 3.938 3.938 4.062 -0.124 RESID 54 (Y): CA 61.926 61.926 62.073 -0.147 RESID 54 (Y): CB 38.198 38.198 37.752 0.446 RESID 54 (Y): H 8.338 8.338 7.993 0.345 RESID 55 (K): N 117.094 117.094 118.752 -1.658 RESID 55 (K): HA 3.929 3.929 3.977 -0.048 RESID 55 (K): C 179.828 179.828 178.873 0.955 RESID 55 (K): CA 59.596 59.596 59.235 0.361 RESID 55 (K): CB 32.312 32.312 32.130 0.182 RESID 55 (K): H 8.008 8.008 8.542 -0.534 RESID 56 (K): N 120.091 120.091 119.584 0.507 RESID 56 (K): HA 4.087 4.087 3.990 0.097 RESID 56 (K): C 179.425 179.425 179.208 0.217 RESID 56 (K): CA 59.912 59.912 59.852 0.059 RESID 56 (K): CB 32.549 32.549 32.311 0.238 RESID 56 (K): H 7.973 7.973 8.127 -0.154 RESID 57 (L): N 121.220 121.220 116.753 4.467 RESID 57 (L): HA 3.934 3.934 4.428 -0.494 RESID 57 (L): C 178.451 178.451 178.741 -0.290 RESID 57 (L): CA 58.533 58.533 57.919 0.614 RESID 57 (L): CB 40.251 40.251 41.658 -1.407 RESID 57 (L): H 8.351 8.351 7.879 0.472 RESID 58 (V): N 119.598 119.598 119.962 -0.364 RESID 58 (V): HA 3.618 3.618 4.115 -0.497 RESID 58 (V): C 178.143 178.143 177.460 0.683 RESID 58 (V): CA 67.175 67.175 65.858 1.317 RESID 58 (V): CB 31.604 31.604 31.792 -0.188 RESID 58 (V): H 8.168 8.168 8.734 -0.566 RESID 59 (T): N 116.109 116.109 116.894 -0.785 RESID 59 (T): HA 4.342 4.342 4.152 0.190 RESID 59 (T): C 176.908 176.908 176.630 0.278 RESID 59 (T): CA 67.089 67.089 65.206 1.883 RESID 59 (T): CB 69.008 69.008 68.541 0.467 RESID 59 (T): H 8.039 8.039 8.260 -0.221 RESID 60 (L): N 123.250 123.250 122.155 1.095 RESID 60 (L): HA 4.197 4.197 3.979 0.218 RESID 60 (L): C 177.739 177.739 178.322 -0.583 RESID 60 (L): CA 58.495 58.495 59.116 -0.621 RESID 60 (L): CB 42.383 42.383 40.831 1.552 RESID 60 (L): H 7.983 7.983 8.098 -0.115 RESID 61 (Y): N 120.339 120.339 118.460 1.879 RESID 61 (Y): HA 4.285 4.285 4.309 -0.024 RESID 61 (Y): C 177.478 177.478 177.933 -0.455 RESID 61 (Y): CA 61.429 61.429 60.780 0.649 RESID 61 (Y): CB 38.685 38.685 37.822 0.863 RESID 61 (Y): H 8.715 8.715 7.874 0.841 RESID 62 (D): N 119.058 119.058 120.200 -1.142 RESID 62 (D): HA 4.241 4.241 4.066 0.175 RESID 62 (D): C 178.428 178.428 177.840 0.588 RESID 62 (D): CA 57.563 57.563 56.692 0.871 RESID 62 (D): CB 40.185 40.185 40.670 -0.485 RESID 62 (D): H 8.509 8.509 7.736 0.773 RESID 63 (R): N 119.499 119.499 116.291 3.208 RESID 63 (R): HA 4.101 4.101 4.511 -0.410 RESID 63 (R): C 178.428 178.428 177.323 1.105 RESID 63 (R): CA 59.472 59.472 56.022 3.450 RESID 63 (R): CB 29.855 29.855 30.736 -0.881 RESID 63 (R): H 7.903 7.903 7.825 0.078 RESID 64 (F): N 116.539 116.539 123.207 -6.668 RESID 64 (F): HA 4.386 4.386 4.451 -0.065 RESID 64 (F): C 177.336 177.336 176.915 0.421 RESID 64 (F): CA 60.517 60.517 61.451 -0.934 RESID 64 (F): CB 39.768 39.768 39.317 0.451 RESID 64 (F): H 8.026 8.026 8.935 -0.909 RESID 65 (R): N 118.054 118.054 117.784 0.270 RESID 65 (R): HA 4.082 4.082 3.763 0.319 RESID 65 (R): C 176.742 176.742 177.701 -0.959 RESID 65 (R): CA 57.845 57.845 57.821 0.024 RESID 65 (R): CB 30.438 30.438 29.941 0.497 RESID 65 (R): H 7.881 7.881 7.908 -0.027 RESID 66 (F): N 118.576 118.576 117.453 1.123 RESID 66 (F): HA 4.814 4.814 4.530 0.284 RESID 66 (F): C 175.793 175.793 177.340 -1.547 RESID 66 (F): CA 57.294 57.294 60.123 -2.829 RESID 66 (F): CB 39.601 39.601 39.245 0.356 RESID 66 (F): H 8.036 8.036 7.671 0.365 RESID 67 (E): N 121.344 121.344 118.120 3.224 RESID 67 (E): HA 4.331 4.331 4.422 -0.091 RESID 67 (E): C 175.199 175.199 176.966 -1.767 RESID 67 (E): CA 56.906 56.906 56.789 0.117 RESID 67 (E): CB 30.271 30.271 30.713 -0.442 RESID 67 (E): H 8.102 8.102 7.898 0.204 N HA C CA CB H RESID 4 (M): 0.526 0.033 0.484 0.764 0.051 0.574 RESID 5 (R): -0.308 -0.178 1.522 1.162 -2.022 0.102 RESID 6 (M): 0.117 -0.116 0.278 1.662 0.346 -0.089 RESID 7 (S): 1.293 0.513 1.006 -2.297 1.590 0.053 RESID 8 (L): 2.571 -0.245 2.029 1.666 -0.135 0.448 RESID 9 (I): -0.435 0.135 0.247 1.140 -0.353 -0.207 RESID 10 (G): 4.276 ----- 0.269 0.748 ----- -0.065 RESID 11 (E): 0.333 0.116 0.659 1.429 -0.459 0.056 RESID 12 (R): 2.379 0.258 0.041 -0.540 4.412 0.047 RESID 13 (F): 0.132 0.725 -1.118 0.357 2.866 0.698 RESID 14 (T): 1.187 0.935 -0.459 -4.973 2.331 0.967 RESID 15 (E): 4.575 -0.303 0.468 2.737 -0.283 0.563 RESID 16 (E): -0.456 -0.549 1.888 3.501 0.178 0.601 RESID 17 (E): 0.467 -0.344 0.565 1.568 0.250 -0.002 RESID 18 (Q): -1.397 -0.213 -0.284 1.611 1.366 0.219 RESID 19 (K): -3.828 -0.099 0.241 -2.566 0.570 0.382 RESID 20 (L): 1.615 -0.129 0.072 1.964 1.797 -0.101 RESID 21 (L): -3.898 -0.158 0.232 -2.137 1.208 -0.543 RESID 22 (L): -1.199 -0.116 -0.537 0.021 1.232 0.241 RESID 23 (N): -0.757 0.016 -0.164 0.273 0.198 0.024 RESID 24 (I): 3.122 -0.129 ----- 1.891 0.117 0.133 RESID 25 (L): -0.901 -0.025 ----- 0.524 -4.622 0.174 RESID 26 (I): ----- 0.810 -1.098 -6.783 0.840 ----- RESID 27 (N): 3.857 0.146 2.076 0.023 2.783 -0.051 RESID 28 (H): -5.739 -0.078 ----- -0.366 ----- 0.972 RESID 30 (Y): ----- 0.059 0.282 0.359 -1.618 ----- RESID 31 (A): -0.627 -0.137 0.684 1.961 0.321 -0.760 RESID 32 (I): -4.467 -0.060 0.549 1.815 0.520 -0.294 RESID 33 (E): 1.066 0.148 0.473 -0.712 -0.249 -0.885 RESID 34 (L): 2.774 0.427 ----- 0.951 -0.159 1.162 RESID 35 (L): -1.119 0.246 -0.830 0.205 1.679 0.212 RESID 36 (S): 0.231 0.073 0.883 -0.179 0.351 0.459 RESID 37 (S): -0.256 0.218 0.530 -0.092 0.104 0.190 RESID 38 (E): 2.368 0.145 -3.444 0.509 -0.261 -0.369 RESID 39 (I): 1.133 -0.061 1.027 1.149 0.244 -0.204 RESID 40 (N): 0.487 0.190 0.752 1.258 1.339 0.224 RESID 41 (D): 1.316 -0.065 0.504 0.965 -0.569 0.564 RESID 42 (I): 2.025 0.347 2.184 0.161 0.409 0.416 RESID 43 (E): 1.970 -0.081 0.931 0.423 -0.299 0.642 RESID 44 (T): -3.053 0.012 0.395 0.483 0.515 0.163 RESID 45 (G): 0.284 ----- 0.430 0.212 ----- -0.136 RESID 46 (T): 3.175 0.245 -0.308 1.821 1.923 0.746 RESID 47 (K): -1.277 0.416 -2.574 -1.347 2.883 -0.443 RESID 48 (N): 0.717 0.119 0.734 -0.187 0.592 0.113 RESID 49 (V): -2.958 0.363 -0.026 -1.457 1.461 -0.127 RESID 50 (D): -0.810 0.040 -1.234 0.071 0.153 -0.069 RESID 51 (G): 2.601 ----- 0.663 0.838 ----- 0.375 RESID 52 (T): -0.305 0.509 0.169 -1.452 0.031 0.448 RESID 53 (T): 4.728 0.130 -0.474 ----- -0.816 0.432 RESID 54 (Y): 0.100 -0.124 ----- -0.147 0.446 0.345 RESID 55 (K): -1.658 -0.048 0.955 0.361 0.182 -0.534 RESID 56 (K): 0.507 0.097 0.217 0.059 0.238 -0.154 RESID 57 (L): 4.467 -0.494 -0.290 0.614 -1.407 0.472 RESID 58 (V): -0.364 -0.497 0.683 1.317 -0.188 -0.566 RESID 59 (T): -0.785 0.190 0.278 1.883 0.467 -0.221 RESID 60 (L): 1.095 0.218 -0.583 -0.621 1.552 -0.115 RESID 61 (Y): 1.879 -0.024 -0.455 0.649 0.863 0.841 RESID 62 (D): -1.142 0.175 0.588 0.871 -0.485 0.773 RESID 63 (R): 3.208 -0.410 1.105 3.450 -0.881 0.078 RESID 64 (F): -6.668 -0.065 0.421 -0.934 0.451 -0.909 RESID 65 (R): 0.270 0.319 -0.959 0.024 0.497 -0.027 RESID 66 (F): 1.123 0.284 -1.547 -2.829 0.356 0.365 RESID 67 (E): 3.224 -0.091 -1.767 0.117 -0.442 0.204 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 61 Average Difference: -0.374 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 66 Average Difference: -0.073 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 59 Average Difference: -0.189 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 63 Average Difference: -0.265 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 60 Average Difference: -0.383 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 61 Average Difference: -0.141 +/- 0.447 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.779 -0.172 RESID 3 (H): C 175.119 175.119 173.959 1.160 RESID 3 (H): CA 56.519 56.519 55.564 0.955 RESID 3 (H): CB 30.438 30.438 31.241 -0.802 RESID 4 (M): N 121.890 121.890 121.818 0.072 RESID 4 (M): HA 4.476 4.476 4.706 -0.230 RESID 4 (M): C 175.983 175.983 174.612 1.371 RESID 4 (M): CA 56.072 56.072 53.908 2.164 RESID 4 (M): CB 32.937 32.937 34.982 -2.045 RESID 4 (M): H 8.432 8.432 8.531 -0.099 RESID 5 (R): N 122.679 122.679 123.721 -1.042 RESID 5 (R): HA 4.366 4.366 4.627 -0.261 RESID 5 (R): C 176.386 176.386 175.143 1.243 RESID 5 (R): CA 56.685 56.685 55.896 0.789 RESID 5 (R): CB 30.854 30.854 31.750 -0.896 RESID 5 (R): H 8.480 8.480 8.523 -0.043 RESID 6 (M): N 121.708 121.708 122.672 -0.964 RESID 6 (M): HA 4.510 4.510 4.631 -0.121 RESID 6 (M): C 176.339 176.339 174.847 1.492 RESID 6 (M): CA 56.095 56.095 53.506 2.589 RESID 6 (M): CB 32.854 32.854 32.551 0.303 RESID 6 (M): H 8.529 8.529 8.565 -0.036 RESID 7 (S): N 116.474 116.474 117.975 -1.501 RESID 7 (S): HA 4.600 4.600 4.274 0.326 RESID 7 (S): C 174.629 174.629 174.563 0.066 RESID 7 (S): CA 58.595 58.595 59.474 -0.879 RESID 7 (S): CB 64.101 64.101 63.275 0.826 RESID 7 (S): H 8.351 8.351 8.206 0.145 RESID 8 (L): N 123.790 123.790 120.830 2.960 RESID 8 (L): HA 4.441 4.441 4.078 0.363 RESID 8 (L): C 178.072 178.072 176.415 1.657 RESID 8 (L): CA 55.504 55.504 55.386 0.118 RESID 8 (L): CB 42.156 42.156 39.707 2.449 RESID 8 (L): H 8.416 8.416 8.571 -0.155 RESID 9 (I): N 120.390 120.390 117.866 2.524 RESID 9 (I): HA 4.042 4.042 3.952 0.090 RESID 9 (I): C 177.051 177.051 176.627 0.424 RESID 9 (I): CA 63.255 63.255 62.139 1.116 RESID 9 (I): CB 38.102 38.102 38.527 -0.425 RESID 9 (I): H 8.128 8.128 7.838 0.290 RESID 10 (G): N 109.855 109.855 104.369 5.486 RESID 10 (G): C 174.748 174.748 174.223 0.525 RESID 10 (G): CA 46.080 46.080 45.381 0.699 RESID 10 (G): H 8.480 8.480 8.658 -0.178 RESID 11 (E): N 118.723 118.723 118.711 0.012 RESID 11 (E): HA 4.279 4.279 4.565 -0.286 RESID 11 (E): C 176.742 176.742 175.985 0.757 RESID 11 (E): CA 56.762 56.762 56.603 0.159 RESID 11 (E): CB 30.188 30.188 31.234 -1.046 RESID 11 (E): H 7.888 7.888 8.153 -0.265 RESID 12 (R): N 118.996 118.996 116.522 2.474 RESID 12 (R): HA 4.291 4.291 4.207 0.084 RESID 12 (R): C 175.603 175.603 175.300 0.303 RESID 12 (R): CA 56.512 56.512 56.781 -0.269 RESID 12 (R): CB 31.604 31.604 27.582 4.022 RESID 12 (R): H 7.888 7.888 8.455 -0.567 RESID 13 (F): N 118.509 118.509 121.128 -2.619 RESID 13 (F): HA 5.227 5.227 4.493 0.734 RESID 13 (F): C 176.790 176.790 176.917 -0.127 RESID 13 (F): CA 56.622 56.622 57.673 -1.051 RESID 13 (F): CB 41.655 41.655 38.968 2.687 RESID 13 (F): H 8.098 8.098 8.129 -0.031 RESID 14 (T): N 116.065 116.065 122.478 -6.413 RESID 14 (T): HA 4.963 4.963 3.769 1.194 RESID 14 (T): C 175.626 175.626 175.790 -0.164 RESID 14 (T): CA 61.214 61.214 65.830 -4.616 RESID 14 (T): CB 71.198 71.198 67.860 3.338 RESID 14 (T): H 9.560 9.560 8.449 1.111 RESID 15 (E): N 122.039 122.039 120.966 1.073 RESID 15 (E): HA 4.034 4.034 4.287 -0.253 RESID 15 (E): C 178.903 178.903 177.690 1.213 RESID 15 (E): CA 60.868 60.868 58.529 2.339 RESID 15 (E): CB 29.272 29.272 29.774 -0.502 RESID 15 (E): H 9.204 9.204 8.336 0.868 RESID 16 (E): N 118.330 118.330 117.310 1.020 RESID 16 (E): HA 4.053 4.053 4.743 -0.690 RESID 16 (E): C 179.496 179.496 177.127 2.369 RESID 16 (E): CA 59.928 59.928 56.109 3.819 RESID 16 (E): CB 29.772 29.772 30.230 -0.458 RESID 16 (E): H 8.530 8.530 7.765 0.765 RESID 17 (E): N 120.584 120.584 120.017 0.567 RESID 17 (E): HA 3.866 3.866 4.132 -0.266 RESID 17 (E): C 178.333 178.333 177.835 0.498 RESID 17 (E): CA 59.844 59.844 58.349 1.495 RESID 17 (E): CB 29.772 29.772 29.300 0.472 RESID 17 (E): H 7.837 7.837 7.364 0.473 RESID 18 (Q): N 117.442 117.442 118.479 -1.037 RESID 18 (Q): HA 3.655 3.655 3.938 -0.283 RESID 18 (Q): C 177.716 177.716 177.966 -0.250 RESID 18 (Q): CA 60.178 60.178 58.561 1.617 RESID 18 (Q): CB 28.855 28.855 27.493 1.362 RESID 18 (Q): H 8.668 8.668 8.484 0.184 RESID 19 (K): N 117.910 117.910 121.847 -3.937 RESID 19 (K): HA 3.984 3.984 4.086 -0.102 RESID 19 (K): C 178.808 178.808 178.607 0.201 RESID 19 (K): CA 56.256 56.256 58.768 -2.512 RESID 19 (K): CB 32.132 32.132 31.581 0.551 RESID 19 (K): H 7.962 7.962 7.639 0.323 RESID 20 (L): N 120.585 120.585 118.946 1.639 RESID 20 (L): HA 4.135 4.135 4.263 -0.128 RESID 20 (L): C 179.282 179.282 179.479 -0.197 RESID 20 (L): CA 58.595 58.595 57.033 1.562 RESID 20 (L): CB 42.184 42.184 40.554 1.629 RESID 20 (L): H 7.837 7.837 7.976 -0.139 RESID 21 (L): N 117.443 117.443 121.443 -4.000 RESID 21 (L): HA 3.831 3.831 3.995 -0.164 RESID 21 (L): C 178.594 178.594 178.423 0.171 RESID 21 (L): CA 56.298 56.298 58.371 -2.073 RESID 21 (L): CB 42.388 42.388 41.277 1.111 RESID 21 (L): H 7.916 7.916 8.404 -0.488 RESID 22 (L): N 118.607 118.607 119.587 -0.980 RESID 22 (L): HA 3.880 3.880 4.023 -0.143 RESID 22 (L): C 178.119 178.119 178.385 -0.266 RESID 22 (L): CA 58.181 58.181 57.794 0.387 RESID 22 (L): CB 41.948 41.948 41.510 0.438 RESID 22 (L): H 8.402 8.402 8.026 0.376 RESID 23 (N): N 116.295 116.295 117.802 -1.507 RESID 23 (N): HA 4.429 4.429 4.413 0.016 RESID 23 (N): C 177.811 177.811 178.388 -0.577 RESID 23 (N): CA 56.735 56.735 56.368 0.367 RESID 23 (N): CB 38.685 38.685 38.367 0.318 RESID 23 (N): H 8.203 8.203 8.088 0.115 RESID 24 (I): N 118.220 118.220 116.456 1.764 RESID 24 (I): HA 3.956 3.956 3.959 -0.003 RESID 24 (I): CA 64.896 64.896 63.678 1.218 RESID 24 (I): CB 38.326 38.326 37.931 0.395 RESID 24 (I): H 7.686 7.686 7.662 0.024 RESID 25 (L): N 119.933 119.933 120.037 -0.104 RESID 25 (L): HA 4.165 4.165 4.214 -0.049 RESID 25 (L): CA 57.264 57.264 56.626 0.638 RESID 25 (L): CB 38.198 38.198 42.823 -4.625 RESID 25 (L): H 8.036 8.036 7.762 0.274 RESID 26 (I): HA 4.859 4.859 4.103 0.756 RESID 26 (I): C 175.243 175.243 176.809 -1.566 RESID 26 (I): CA 53.902 53.902 60.921 -7.019 RESID 26 (I): CB 39.352 39.352 38.379 0.973 RESID 27 (N): N 120.911 120.911 118.287 2.624 RESID 27 (N): HA 4.658 4.658 4.458 0.200 RESID 27 (N): C 176.874 176.874 175.307 1.567 RESID 27 (N): CA 54.463 54.463 55.016 -0.553 RESID 27 (N): CB 41.474 41.474 38.356 3.118 RESID 27 (N): H 8.299 8.299 8.494 -0.195 RESID 28 (H): N 109.473 109.473 114.123 -4.650 RESID 28 (H): HA 4.663 4.663 4.856 -0.193 RESID 28 (H): CA 54.408 54.408 53.951 0.457 RESID 28 (H): H 8.412 8.412 7.342 1.070 RESID 30 (Y): HA 4.762 4.762 4.623 0.139 RESID 30 (Y): C 176.813 176.813 175.785 1.028 RESID 30 (Y): CA 58.848 58.848 60.405 -1.557 RESID 30 (Y): CB 39.268 39.268 40.128 -0.860 RESID 31 (A): N 121.635 121.635 124.524 -2.889 RESID 31 (A): HA 3.629 3.629 3.931 -0.302 RESID 31 (A): C 178.631 178.631 179.425 -0.794 RESID 31 (A): CA 56.601 56.601 54.961 1.640 RESID 31 (A): CB 18.192 18.192 18.056 0.136 RESID 31 (A): H 7.979 7.979 8.572 -0.593 RESID 32 (I): N 114.598 114.598 117.727 -3.129 RESID 32 (I): HA 3.626 3.626 3.620 0.006 RESID 32 (I): C 177.621 177.621 177.600 0.021 RESID 32 (I): CA 64.812 64.812 62.875 1.937 RESID 32 (I): CB 37.519 37.519 36.771 0.748 RESID 32 (I): H 7.775 7.775 7.960 -0.185 RESID 33 (E): N 121.947 121.947 120.743 1.204 RESID 33 (E): HA 4.056 4.056 3.915 0.141 RESID 33 (E): C 179.211 179.211 179.168 0.043 RESID 33 (E): CA 59.043 59.043 59.566 -0.524 RESID 33 (E): CB 29.022 29.022 29.206 -0.183 RESID 33 (E): H 7.429 7.429 7.426 0.003 RESID 34 (L): N 120.735 120.735 118.930 1.805 RESID 34 (L): HA 4.353 4.353 3.997 0.356 RESID 34 (L): CA 58.189 58.189 57.414 0.775 RESID 34 (L): CB 41.123 41.123 40.745 0.378 RESID 34 (L): H 8.023 8.023 7.169 0.854 RESID 35 (L): N 119.128 119.128 121.078 -1.950 RESID 35 (L): HA 3.988 3.988 3.809 0.179 RESID 35 (L): C 177.882 177.882 178.784 -0.902 RESID 35 (L): CA 58.291 58.291 58.465 -0.173 RESID 35 (L): CB 42.945 42.945 41.199 1.746 RESID 35 (L): H 7.899 7.899 7.930 -0.031 RESID 36 (S): N 113.151 113.151 113.029 0.122 RESID 36 (S): HA 4.135 4.135 4.060 0.075 RESID 36 (S): C 177.882 177.882 176.944 0.938 RESID 36 (S): CA 61.621 61.621 61.804 -0.183 RESID 36 (S): CB 63.041 63.041 62.678 0.363 RESID 36 (S): H 8.409 8.409 7.964 0.445 RESID 37 (S): N 117.184 117.184 117.099 0.085 RESID 37 (S): HA 4.351 4.351 4.092 0.259 RESID 37 (S): C 177.383 177.383 176.768 0.615 RESID 37 (S): CA 61.889 61.889 61.498 0.390 RESID 37 (S): CB 63.070 63.070 62.834 0.236 RESID 37 (S): H 8.018 8.018 7.839 0.179 RESID 38 (E): N 123.329 123.329 121.113 2.216 RESID 38 (E): HA 4.252 4.252 4.086 0.166 RESID 38 (E): C 175.840 175.840 179.252 -3.412 RESID 38 (E): CA 59.734 59.734 59.400 0.334 RESID 38 (E): CB 29.438 29.438 29.737 -0.299 RESID 38 (E): H 7.807 7.807 8.132 -0.325 RESID 39 (I): N 118.114 118.114 116.980 1.134 RESID 39 (I): HA 3.597 3.597 3.623 -0.026 RESID 39 (I): C 178.523 178.523 177.560 0.963 RESID 39 (I): CA 66.420 66.420 65.075 1.345 RESID 39 (I): CB 37.395 37.395 37.223 0.172 RESID 39 (I): H 8.243 8.243 8.348 -0.105 RESID 40 (N): N 118.640 118.640 118.179 0.461 RESID 40 (N): HA 4.521 4.521 4.324 0.197 RESID 40 (N): C 178.024 178.024 177.294 0.730 RESID 40 (N): CA 57.435 57.435 56.166 1.268 RESID 40 (N): CB 39.212 39.212 37.816 1.396 RESID 40 (N): H 8.324 8.324 8.093 0.231 RESID 41 (D): N 121.895 121.895 120.766 1.129 RESID 41 (D): HA 4.402 4.402 4.450 -0.048 RESID 41 (D): C 178.499 178.499 178.078 0.421 RESID 41 (D): CA 57.680 57.680 56.807 0.873 RESID 41 (D): CB 40.018 40.018 40.543 -0.525 RESID 41 (D): H 8.465 8.465 7.870 0.595 RESID 42 (I): N 122.044 122.044 120.267 1.777 RESID 42 (I): HA 4.238 4.238 3.824 0.414 RESID 42 (I): C 180.184 180.184 178.136 2.048 RESID 42 (I): CA 64.005 64.005 64.242 -0.237 RESID 42 (I): CB 38.722 38.722 38.207 0.515 RESID 42 (I): H 8.071 8.071 7.651 0.420 RESID 43 (E): N 121.312 121.312 118.865 2.447 RESID 43 (E): HA 4.003 4.003 4.095 -0.092 RESID 43 (E): C 179.211 179.211 178.343 0.868 RESID 43 (E): CA 59.853 59.853 59.300 0.553 RESID 43 (E): CB 29.605 29.605 29.868 -0.263 RESID 43 (E): H 8.941 8.941 8.296 0.645 RESID 44 (T): N 107.881 107.881 111.456 -3.575 RESID 44 (T): HA 4.511 4.511 4.415 0.096 RESID 44 (T): C 175.911 175.911 176.039 -0.128 RESID 44 (T): CA 62.939 62.939 62.673 0.265 RESID 44 (T): CB 70.591 70.591 69.683 0.908 RESID 44 (T): H 8.259 8.259 8.081 0.178 RESID 45 (G): N 109.679 109.679 109.599 0.080 RESID 45 (G): C 174.796 174.796 174.303 0.493 RESID 45 (G): CA 45.861 45.861 45.426 0.435 RESID 45 (G): H 7.828 7.828 7.986 -0.158 RESID 46 (T): N 116.423 116.423 110.292 6.131 RESID 46 (T): HA 4.239 4.239 3.876 0.363 RESID 46 (T): C 174.060 174.060 174.876 -0.816 RESID 46 (T): CA 64.711 64.711 62.683 2.028 RESID 46 (T): CB 68.841 68.841 66.921 1.920 RESID 46 (T): H 8.282 8.282 7.509 0.773 RESID 47 (K): N 119.717 119.717 121.626 -1.909 RESID 47 (K): HA 4.500 4.500 4.048 0.452 RESID 47 (K): C 173.917 173.917 176.334 -2.417 RESID 47 (K): CA 55.089 55.089 56.650 -1.561 RESID 47 (K): CB 35.769 35.769 32.881 2.888 RESID 47 (K): H 7.471 7.471 7.994 -0.523 RESID 48 (N): N 121.245 121.245 119.723 1.522 RESID 48 (N): HA 5.004 5.004 4.909 0.095 RESID 48 (N): C 174.368 174.368 173.539 0.829 RESID 48 (N): CA 52.933 52.933 52.847 0.086 RESID 48 (N): CB 40.185 40.185 40.320 -0.135 RESID 48 (N): H 8.609 8.609 8.128 0.481 RESID 49 (V): N 118.914 118.914 123.973 -5.059 RESID 49 (V): HA 4.554 4.554 4.292 0.262 RESID 49 (V): C 174.511 174.511 174.591 -0.080 RESID 49 (V): CA 60.134 60.134 61.724 -1.590 RESID 49 (V): CB 35.853 35.853 35.139 0.715 RESID 49 (V): H 8.157 8.157 8.451 -0.294 RESID 50 (D): N 121.965 121.965 124.503 -2.538 RESID 50 (D): HA 4.675 4.675 4.501 0.174 RESID 50 (D): C 176.695 176.695 176.734 -0.039 RESID 50 (D): CA 54.310 54.310 55.260 -0.950 RESID 50 (D): CB 42.017 42.017 39.190 2.827 RESID 50 (D): H 8.345 8.345 8.794 -0.449 RESID 51 (G): N 109.036 109.036 109.944 -0.908 RESID 51 (G): C 176.718 176.718 176.207 0.511 RESID 51 (G): CA 47.940 47.940 46.060 1.880 RESID 51 (G): H 8.924 8.924 8.452 0.472 RESID 52 (T): N 118.002 118.002 116.297 1.705 RESID 52 (T): HA 4.439 4.439 4.063 0.376 RESID 52 (T): C 176.576 176.576 176.320 0.256 RESID 52 (T): CA 66.336 66.336 66.471 -0.135 RESID 52 (T): CB 68.508 68.508 68.431 0.077 RESID 52 (T): H 8.402 8.402 8.266 0.136 RESID 53 (T): N 121.770 121.770 116.170 5.600 RESID 53 (T): HA 4.234 4.234 4.086 0.148 RESID 53 (T): C 175.721 175.721 176.673 -0.952 RESID 53 (T): CB 67.655 67.655 68.634 -0.979 RESID 53 (T): H 8.279 8.279 8.298 -0.019 RESID 54 (Y): N 120.996 120.996 120.074 0.922 RESID 54 (Y): HA 3.938 3.938 4.127 -0.189 RESID 54 (Y): CA 61.926 61.926 61.787 0.139 RESID 54 (Y): CB 38.198 38.198 38.007 0.191 RESID 54 (Y): H 8.338 8.338 8.166 0.172 RESID 55 (K): N 117.094 117.094 118.954 -1.860 RESID 55 (K): HA 3.929 3.929 3.963 -0.034 RESID 55 (K): C 179.828 179.828 178.862 0.966 RESID 55 (K): CA 59.596 59.596 59.307 0.289 RESID 55 (K): CB 32.312 32.312 32.146 0.166 RESID 55 (K): H 8.008 8.008 8.593 -0.585 RESID 56 (K): N 120.091 120.091 119.431 0.660 RESID 56 (K): HA 4.087 4.087 3.990 0.097 RESID 56 (K): C 179.425 179.425 179.208 0.217 RESID 56 (K): CA 59.912 59.912 59.998 -0.086 RESID 56 (K): CB 32.549 32.549 32.350 0.199 RESID 56 (K): H 7.973 7.973 8.263 -0.290 RESID 57 (L): N 121.220 121.220 117.468 3.752 RESID 57 (L): HA 3.934 3.934 4.383 -0.449 RESID 57 (L): C 178.451 178.451 178.734 -0.283 RESID 57 (L): CA 58.533 58.533 57.965 0.568 RESID 57 (L): CB 40.251 40.251 41.720 -1.469 RESID 57 (L): H 8.351 8.351 7.775 0.576 RESID 58 (V): N 119.598 119.598 120.023 -0.425 RESID 58 (V): HA 3.618 3.618 4.134 -0.516 RESID 58 (V): C 178.143 178.143 177.541 0.602 RESID 58 (V): CA 67.175 67.175 65.994 1.181 RESID 58 (V): CB 31.604 31.604 32.165 -0.561 RESID 58 (V): H 8.168 8.168 8.615 -0.447 RESID 59 (T): N 116.109 116.109 116.825 -0.716 RESID 59 (T): HA 4.342 4.342 4.141 0.201 RESID 59 (T): C 176.908 176.908 176.680 0.228 RESID 59 (T): CA 67.089 67.089 65.159 1.930 RESID 59 (T): CB 69.008 69.008 68.527 0.481 RESID 59 (T): H 8.039 8.039 8.379 -0.340 RESID 60 (L): N 123.250 123.250 122.844 0.406 RESID 60 (L): HA 4.197 4.197 3.998 0.199 RESID 60 (L): C 177.739 177.739 178.112 -0.373 RESID 60 (L): CA 58.495 58.495 58.781 -0.286 RESID 60 (L): CB 42.383 42.383 40.904 1.478 RESID 60 (L): H 7.983 7.983 8.065 -0.082 RESID 61 (Y): N 120.339 120.339 118.556 1.783 RESID 61 (Y): HA 4.285 4.285 4.292 -0.007 RESID 61 (Y): C 177.478 177.478 178.042 -0.564 RESID 61 (Y): CA 61.429 61.429 60.881 0.548 RESID 61 (Y): CB 38.685 38.685 37.752 0.933 RESID 61 (Y): H 8.715 8.715 7.830 0.885 RESID 62 (D): N 119.058 119.058 120.042 -0.984 RESID 62 (D): HA 4.241 4.241 4.129 0.112 RESID 62 (D): C 178.428 178.428 177.821 0.607 RESID 62 (D): CA 57.563 57.563 56.917 0.646 RESID 62 (D): CB 40.185 40.185 40.775 -0.590 RESID 62 (D): H 8.509 8.509 7.825 0.684 RESID 63 (R): N 119.499 119.499 116.764 2.735 RESID 63 (R): HA 4.101 4.101 4.365 -0.264 RESID 63 (R): C 178.428 178.428 177.555 0.873 RESID 63 (R): CA 59.472 59.472 57.825 1.647 RESID 63 (R): CB 29.855 29.855 31.298 -1.443 RESID 63 (R): H 7.903 7.903 7.640 0.263 RESID 64 (F): N 116.539 116.539 121.794 -5.255 RESID 64 (F): HA 4.386 4.386 4.427 -0.041 RESID 64 (F): C 177.336 177.336 177.093 0.243 RESID 64 (F): CA 60.517 60.517 61.213 -0.696 RESID 64 (F): CB 39.768 39.768 39.402 0.366 RESID 64 (F): H 8.026 8.026 8.985 -0.959 RESID 65 (R): N 118.054 118.054 117.896 0.158 RESID 65 (R): HA 4.082 4.082 3.878 0.204 RESID 65 (R): C 176.742 176.742 177.817 -1.075 RESID 65 (R): CA 57.845 57.845 58.021 -0.176 RESID 65 (R): CB 30.438 30.438 30.044 0.394 RESID 65 (R): H 7.881 7.881 7.914 -0.033 RESID 66 (F): N 118.576 118.576 117.627 0.949 RESID 66 (F): HA 4.814 4.814 4.501 0.313 RESID 66 (F): C 175.793 175.793 177.435 -1.642 RESID 66 (F): CA 57.294 57.294 60.363 -3.069 RESID 66 (F): CB 39.601 39.601 39.300 0.301 RESID 66 (F): H 8.036 8.036 7.745 0.291 RESID 67 (E): N 121.344 121.344 117.164 4.180 RESID 67 (E): HA 4.331 4.331 4.417 -0.086 RESID 67 (E): C 175.199 175.199 176.667 -1.468 RESID 67 (E): CA 56.906 56.906 57.140 -0.234 RESID 67 (E): CB 30.271 30.271 31.314 -1.042 RESID 67 (E): H 8.102 8.102 7.974 0.128 N HA C CA CB H RESID 4 (M): 0.072 -0.230 1.371 2.164 -2.045 -0.099 RESID 5 (R): -1.042 -0.261 1.243 0.789 -0.896 -0.043 RESID 6 (M): -0.964 -0.121 1.492 2.589 0.303 -0.036 RESID 7 (S): -1.501 0.326 0.066 -0.879 0.826 0.145 RESID 8 (L): 2.960 0.363 1.657 0.118 2.449 -0.155 RESID 9 (I): 2.524 0.090 0.424 1.116 -0.425 0.290 RESID 10 (G): 5.486 ----- 0.525 0.699 ----- -0.178 RESID 11 (E): 0.012 -0.286 0.757 0.159 -1.046 -0.265 RESID 12 (R): 2.474 0.084 0.303 -0.269 4.022 -0.567 RESID 13 (F): -2.619 0.734 -0.127 -1.051 2.687 -0.031 RESID 14 (T): -6.413 1.194 -0.164 -4.616 3.338 1.111 RESID 15 (E): 1.073 -0.253 1.213 2.339 -0.502 0.868 RESID 16 (E): 1.020 -0.690 2.369 3.819 -0.458 0.765 RESID 17 (E): 0.567 -0.266 0.498 1.495 0.472 0.473 RESID 18 (Q): -1.037 -0.283 -0.250 1.617 1.362 0.184 RESID 19 (K): -3.937 -0.102 0.201 -2.512 0.551 0.323 RESID 20 (L): 1.639 -0.128 -0.197 1.562 1.629 -0.139 RESID 21 (L): -4.000 -0.164 0.171 -2.073 1.111 -0.488 RESID 22 (L): -0.980 -0.143 -0.266 0.387 0.438 0.376 RESID 23 (N): -1.507 0.016 -0.577 0.367 0.318 0.115 RESID 24 (I): 1.764 -0.003 ----- 1.218 0.395 0.024 RESID 25 (L): -0.104 -0.049 ----- 0.638 -4.625 0.274 RESID 26 (I): ----- 0.756 -1.566 -7.019 0.973 ----- RESID 27 (N): 2.624 0.200 1.567 -0.553 3.118 -0.195 RESID 28 (H): -4.650 -0.193 ----- 0.457 ----- 1.070 RESID 30 (Y): ----- 0.139 1.028 -1.557 -0.860 ----- RESID 31 (A): -2.889 -0.302 -0.794 1.640 0.136 -0.593 RESID 32 (I): -3.129 0.006 0.021 1.937 0.748 -0.185 RESID 33 (E): 1.204 0.141 0.043 -0.524 -0.183 0.003 RESID 34 (L): 1.805 0.356 ----- 0.775 0.378 0.854 RESID 35 (L): -1.950 0.179 -0.902 -0.173 1.746 -0.031 RESID 36 (S): 0.122 0.075 0.938 -0.183 0.363 0.445 RESID 37 (S): 0.085 0.259 0.615 0.390 0.236 0.179 RESID 38 (E): 2.216 0.166 -3.412 0.334 -0.299 -0.325 RESID 39 (I): 1.134 -0.026 0.963 1.345 0.172 -0.105 RESID 40 (N): 0.461 0.197 0.730 1.268 1.396 0.231 RESID 41 (D): 1.129 -0.048 0.421 0.873 -0.525 0.595 RESID 42 (I): 1.777 0.414 2.048 -0.237 0.515 0.420 RESID 43 (E): 2.447 -0.092 0.868 0.553 -0.263 0.645 RESID 44 (T): -3.575 0.096 -0.128 0.265 0.908 0.178 RESID 45 (G): 0.080 ----- 0.493 0.435 ----- -0.158 RESID 46 (T): 6.131 0.363 -0.816 2.028 1.920 0.773 RESID 47 (K): -1.909 0.452 -2.417 -1.561 2.888 -0.523 RESID 48 (N): 1.522 0.095 0.829 0.086 -0.135 0.481 RESID 49 (V): -5.059 0.262 -0.080 -1.590 0.715 -0.294 RESID 50 (D): -2.538 0.174 -0.039 -0.950 2.827 -0.449 RESID 51 (G): -0.908 ----- 0.511 1.880 ----- 0.472 RESID 52 (T): 1.705 0.376 0.256 -0.135 0.077 0.136 RESID 53 (T): 5.600 0.148 -0.952 ----- -0.979 -0.019 RESID 54 (Y): 0.922 -0.189 ----- 0.139 0.191 0.172 RESID 55 (K): -1.860 -0.034 0.966 0.289 0.166 -0.585 RESID 56 (K): 0.660 0.097 0.217 -0.086 0.199 -0.290 RESID 57 (L): 3.752 -0.449 -0.283 0.568 -1.469 0.576 RESID 58 (V): -0.425 -0.516 0.602 1.181 -0.561 -0.447 RESID 59 (T): -0.716 0.201 0.228 1.930 0.481 -0.340 RESID 60 (L): 0.406 0.199 -0.373 -0.286 1.478 -0.082 RESID 61 (Y): 1.783 -0.007 -0.564 0.548 0.933 0.885 RESID 62 (D): -0.984 0.112 0.607 0.646 -0.590 0.684 RESID 63 (R): 2.735 -0.264 0.873 1.647 -1.443 0.263 RESID 64 (F): -5.255 -0.041 0.243 -0.696 0.366 -0.959 RESID 65 (R): 0.158 0.204 -1.075 -0.176 0.394 -0.033 RESID 66 (F): 0.949 0.313 -1.642 -3.069 0.301 0.291 RESID 67 (E): 4.180 -0.086 -1.468 -0.234 -1.042 0.128 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 61 Average Difference: -0.086 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 66 Average Difference: -0.074 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 59 Average Difference: -0.177 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.668 ppm Count: 63 Average Difference: -0.203 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 60 Average Difference: -0.406 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 61 Average Difference: -0.112 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.813 -0.206 RESID 3 (H): C 175.119 175.119 173.413 1.706 RESID 3 (H): CA 56.519 56.519 55.727 0.792 RESID 3 (H): CB 30.438 30.438 32.276 -1.838 RESID 4 (M): N 121.890 121.890 121.308 0.582 RESID 4 (M): HA 4.476 4.476 4.551 -0.075 RESID 4 (M): C 175.983 175.983 175.482 0.501 RESID 4 (M): CA 56.072 56.072 55.216 0.856 RESID 4 (M): CB 32.937 32.937 33.348 -0.411 RESID 4 (M): H 8.432 8.432 7.883 0.549 RESID 5 (R): N 122.679 122.679 121.924 0.755 RESID 5 (R): HA 4.366 4.366 4.516 -0.150 RESID 5 (R): C 176.386 176.386 174.922 1.464 RESID 5 (R): CA 56.685 56.685 55.664 1.021 RESID 5 (R): CB 30.854 30.854 32.724 -1.870 RESID 5 (R): H 8.480 8.480 8.462 0.018 RESID 6 (M): N 121.708 121.708 121.589 0.119 RESID 6 (M): HA 4.510 4.510 4.637 -0.127 RESID 6 (M): C 176.339 176.339 176.055 0.284 RESID 6 (M): CA 56.095 56.095 54.463 1.632 RESID 6 (M): CB 32.854 32.854 32.531 0.323 RESID 6 (M): H 8.529 8.529 8.625 -0.096 RESID 7 (S): N 116.474 116.474 115.043 1.431 RESID 7 (S): HA 4.600 4.600 4.059 0.541 RESID 7 (S): C 174.629 174.629 173.618 1.011 RESID 7 (S): CA 58.595 58.595 60.867 -2.272 RESID 7 (S): CB 64.101 64.101 62.424 1.677 RESID 7 (S): H 8.351 8.351 8.319 0.032 RESID 8 (L): N 123.790 123.790 120.972 2.818 RESID 8 (L): HA 4.441 4.441 4.674 -0.233 RESID 8 (L): C 178.072 178.072 176.128 1.944 RESID 8 (L): CA 55.504 55.504 53.981 1.523 RESID 8 (L): CB 42.156 42.156 42.454 -0.298 RESID 8 (L): H 8.416 8.416 7.952 0.464 RESID 9 (I): N 120.390 120.390 120.141 0.249 RESID 9 (I): HA 4.042 4.042 3.972 0.070 RESID 9 (I): C 177.051 177.051 177.211 -0.160 RESID 9 (I): CA 63.255 63.255 62.493 0.762 RESID 9 (I): CB 38.102 38.102 38.640 -0.538 RESID 9 (I): H 8.128 8.128 8.340 -0.212 RESID 10 (G): N 109.855 109.855 103.976 5.879 RESID 10 (G): C 174.748 174.748 174.553 0.195 RESID 10 (G): CA 46.080 46.080 45.514 0.566 RESID 10 (G): H 8.480 8.480 8.490 -0.010 RESID 11 (E): N 118.723 118.723 119.057 -0.334 RESID 11 (E): HA 4.279 4.279 4.392 -0.113 RESID 11 (E): C 176.742 176.742 176.000 0.742 RESID 11 (E): CA 56.762 56.762 56.279 0.483 RESID 11 (E): CB 30.188 30.188 31.490 -1.302 RESID 11 (E): H 7.888 7.888 8.179 -0.291 RESID 12 (R): N 118.996 118.996 116.311 2.685 RESID 12 (R): HA 4.291 4.291 4.153 0.138 RESID 12 (R): C 175.603 175.603 174.556 1.047 RESID 12 (R): CA 56.512 56.512 56.439 0.073 RESID 12 (R): CB 31.604 31.604 27.623 3.981 RESID 12 (R): H 7.888 7.888 8.378 -0.490 RESID 13 (F): N 118.509 118.509 119.960 -1.451 RESID 13 (F): HA 5.227 5.227 4.541 0.686 RESID 13 (F): C 176.790 176.790 176.789 0.001 RESID 13 (F): CA 56.622 56.622 57.450 -0.828 RESID 13 (F): CB 41.655 41.655 39.705 1.950 RESID 13 (F): H 8.098 8.098 8.135 -0.037 RESID 14 (T): N 116.065 116.065 121.974 -5.909 RESID 14 (T): HA 4.963 4.963 3.686 1.277 RESID 14 (T): C 175.626 175.626 176.115 -0.489 RESID 14 (T): CA 61.214 61.214 65.670 -4.456 RESID 14 (T): CB 71.198 71.198 67.730 3.468 RESID 14 (T): H 9.560 9.560 8.451 1.109 RESID 15 (E): N 122.039 122.039 121.555 0.484 RESID 15 (E): HA 4.034 4.034 4.194 -0.160 RESID 15 (E): C 178.903 178.903 177.650 1.253 RESID 15 (E): CA 60.868 60.868 58.573 2.295 RESID 15 (E): CB 29.272 29.272 29.798 -0.526 RESID 15 (E): H 9.204 9.204 8.227 0.977 RESID 16 (E): N 118.330 118.330 116.335 1.995 RESID 16 (E): HA 4.053 4.053 4.749 -0.696 RESID 16 (E): C 179.496 179.496 177.258 2.238 RESID 16 (E): CA 59.928 59.928 55.348 4.580 RESID 16 (E): CB 29.772 29.772 29.612 0.160 RESID 16 (E): H 8.530 8.530 7.730 0.800 RESID 17 (E): N 120.584 120.584 120.266 0.318 RESID 17 (E): HA 3.866 3.866 4.157 -0.291 RESID 17 (E): C 178.333 178.333 177.689 0.644 RESID 17 (E): CA 59.844 59.844 58.401 1.443 RESID 17 (E): CB 29.772 29.772 29.258 0.514 RESID 17 (E): H 7.837 7.837 7.340 0.497 RESID 18 (Q): N 117.442 117.442 118.506 -1.064 RESID 18 (Q): HA 3.655 3.655 3.864 -0.209 RESID 18 (Q): C 177.716 177.716 177.974 -0.258 RESID 18 (Q): CA 60.178 60.178 58.568 1.611 RESID 18 (Q): CB 28.855 28.855 27.508 1.347 RESID 18 (Q): H 8.668 8.668 8.467 0.201 RESID 19 (K): N 117.910 117.910 121.726 -3.816 RESID 19 (K): HA 3.984 3.984 4.097 -0.113 RESID 19 (K): C 178.808 178.808 178.502 0.306 RESID 19 (K): CA 56.256 56.256 58.781 -2.525 RESID 19 (K): CB 32.132 32.132 31.550 0.582 RESID 19 (K): H 7.962 7.962 7.716 0.245 RESID 20 (L): N 120.585 120.585 118.959 1.626 RESID 20 (L): HA 4.135 4.135 4.249 -0.114 RESID 20 (L): C 179.282 179.282 179.489 -0.207 RESID 20 (L): CA 58.595 58.595 56.932 1.663 RESID 20 (L): CB 42.184 42.184 40.552 1.632 RESID 20 (L): H 7.837 7.837 7.936 -0.099 RESID 21 (L): N 117.443 117.443 121.353 -3.910 RESID 21 (L): HA 3.831 3.831 3.975 -0.144 RESID 21 (L): C 178.594 178.594 178.238 0.356 RESID 21 (L): CA 56.298 56.298 58.506 -2.208 RESID 21 (L): CB 42.388 42.388 41.104 1.284 RESID 21 (L): H 7.916 7.916 8.348 -0.432 RESID 22 (L): N 118.607 118.607 119.717 -1.110 RESID 22 (L): HA 3.880 3.880 3.975 -0.095 RESID 22 (L): C 178.119 178.119 178.483 -0.364 RESID 22 (L): CA 58.181 58.181 58.089 0.092 RESID 22 (L): CB 41.948 41.948 41.417 0.531 RESID 22 (L): H 8.402 8.402 8.039 0.363 RESID 23 (N): N 116.295 116.295 117.639 -1.344 RESID 23 (N): HA 4.429 4.429 4.439 -0.010 RESID 23 (N): C 177.811 177.811 178.309 -0.498 RESID 23 (N): CA 56.735 56.735 56.447 0.288 RESID 23 (N): CB 38.685 38.685 38.378 0.307 RESID 23 (N): H 8.203 8.203 8.119 0.084 RESID 24 (I): N 118.220 118.220 116.051 2.169 RESID 24 (I): HA 3.956 3.956 3.987 -0.031 RESID 24 (I): CA 64.896 64.896 63.579 1.317 RESID 24 (I): CB 38.326 38.326 38.010 0.316 RESID 24 (I): H 7.686 7.686 7.643 0.043 RESID 25 (L): N 119.933 119.933 120.358 -0.425 RESID 25 (L): HA 4.165 4.165 4.221 -0.056 RESID 25 (L): CA 57.264 57.264 56.550 0.714 RESID 25 (L): CB 38.198 38.198 42.867 -4.669 RESID 25 (L): H 8.036 8.036 7.857 0.179 RESID 26 (I): HA 4.859 4.859 4.030 0.829 RESID 26 (I): C 175.243 175.243 176.470 -1.227 RESID 26 (I): CA 53.902 53.902 60.739 -6.838 RESID 26 (I): CB 39.352 39.352 38.571 0.781 RESID 27 (N): N 120.911 120.911 117.959 2.952 RESID 27 (N): HA 4.658 4.658 4.481 0.177 RESID 27 (N): C 176.874 176.874 175.001 1.873 RESID 27 (N): CA 54.463 54.463 54.679 -0.216 RESID 27 (N): CB 41.474 41.474 38.437 3.037 RESID 27 (N): H 8.299 8.299 8.520 -0.221 RESID 28 (H): N 109.473 109.473 113.946 -4.473 RESID 28 (H): HA 4.663 4.663 4.719 -0.056 RESID 28 (H): CA 54.408 54.408 53.752 0.656 RESID 28 (H): H 8.412 8.412 7.285 1.127 RESID 30 (Y): HA 4.762 4.762 4.566 0.196 RESID 30 (Y): C 176.813 176.813 176.451 0.362 RESID 30 (Y): CA 58.848 58.848 60.090 -1.242 RESID 30 (Y): CB 39.268 39.268 39.835 -0.567 RESID 31 (A): N 121.635 121.635 124.381 -2.746 RESID 31 (A): HA 3.629 3.629 3.668 -0.039 RESID 31 (A): C 178.631 178.631 179.063 -0.432 RESID 31 (A): CA 56.601 56.601 55.082 1.519 RESID 31 (A): CB 18.192 18.192 17.940 0.252 RESID 31 (A): H 7.979 7.979 8.611 -0.632 RESID 32 (I): N 114.598 114.598 119.090 -4.492 RESID 32 (I): HA 3.626 3.626 3.510 0.116 RESID 32 (I): C 177.621 177.621 177.756 -0.135 RESID 32 (I): CA 64.812 64.812 63.025 1.787 RESID 32 (I): CB 37.519 37.519 37.085 0.434 RESID 32 (I): H 7.775 7.775 7.857 -0.082 RESID 33 (E): N 121.947 121.947 120.853 1.094 RESID 33 (E): HA 4.056 4.056 3.918 0.138 RESID 33 (E): C 179.211 179.211 178.981 0.230 RESID 33 (E): CA 59.043 59.043 59.877 -0.834 RESID 33 (E): CB 29.022 29.022 29.476 -0.454 RESID 33 (E): H 7.429 7.429 7.907 -0.478 RESID 34 (L): N 120.735 120.735 119.680 1.055 RESID 34 (L): HA 4.353 4.353 3.924 0.429 RESID 34 (L): CA 58.189 58.189 58.047 0.142 RESID 34 (L): CB 41.123 41.123 41.247 -0.124 RESID 34 (L): H 8.023 8.023 7.187 0.836 RESID 35 (L): N 119.128 119.128 119.986 -0.858 RESID 35 (L): HA 3.988 3.988 3.654 0.334 RESID 35 (L): C 177.882 177.882 178.546 -0.664 RESID 35 (L): CA 58.291 58.291 58.528 -0.237 RESID 35 (L): CB 42.945 42.945 41.442 1.503 RESID 35 (L): H 7.899 7.899 7.771 0.128 RESID 36 (S): N 113.151 113.151 113.188 -0.037 RESID 36 (S): HA 4.135 4.135 4.041 0.094 RESID 36 (S): C 177.882 177.882 177.079 0.803 RESID 36 (S): CA 61.621 61.621 61.584 0.037 RESID 36 (S): CB 63.041 63.041 62.821 0.220 RESID 36 (S): H 8.409 8.409 7.973 0.436 RESID 37 (S): N 117.184 117.184 117.481 -0.297 RESID 37 (S): HA 4.351 4.351 4.139 0.212 RESID 37 (S): C 177.383 177.383 176.902 0.481 RESID 37 (S): CA 61.889 61.889 62.029 -0.140 RESID 37 (S): CB 63.070 63.070 62.997 0.073 RESID 37 (S): H 8.018 8.018 7.859 0.159 RESID 38 (E): N 123.329 123.329 120.878 2.451 RESID 38 (E): HA 4.252 4.252 4.108 0.144 RESID 38 (E): C 175.840 175.840 179.131 -3.291 RESID 38 (E): CA 59.734 59.734 58.981 0.753 RESID 38 (E): CB 29.438 29.438 29.760 -0.322 RESID 38 (E): H 7.807 7.807 8.150 -0.343 RESID 39 (I): N 118.114 118.114 117.205 0.909 RESID 39 (I): HA 3.597 3.597 3.667 -0.070 RESID 39 (I): C 178.523 178.523 177.457 1.066 RESID 39 (I): CA 66.420 66.420 65.260 1.160 RESID 39 (I): CB 37.395 37.395 37.155 0.240 RESID 39 (I): H 8.243 8.243 8.458 -0.215 RESID 40 (N): N 118.640 118.640 118.116 0.524 RESID 40 (N): HA 4.521 4.521 4.334 0.187 RESID 40 (N): C 178.024 178.024 177.245 0.779 RESID 40 (N): CA 57.435 57.435 56.171 1.264 RESID 40 (N): CB 39.212 39.212 37.850 1.362 RESID 40 (N): H 8.324 8.324 8.116 0.208 RESID 41 (D): N 121.895 121.895 120.669 1.226 RESID 41 (D): HA 4.402 4.402 4.453 -0.051 RESID 41 (D): C 178.499 178.499 178.023 0.476 RESID 41 (D): CA 57.680 57.680 56.777 0.903 RESID 41 (D): CB 40.018 40.018 40.575 -0.557 RESID 41 (D): H 8.465 8.465 7.878 0.587 RESID 42 (I): N 122.044 122.044 119.995 2.049 RESID 42 (I): HA 4.238 4.238 3.906 0.332 RESID 42 (I): C 180.184 180.184 178.074 2.110 RESID 42 (I): CA 64.005 64.005 63.704 0.301 RESID 42 (I): CB 38.722 38.722 38.296 0.426 RESID 42 (I): H 8.071 8.071 7.634 0.437 RESID 43 (E): N 121.312 121.312 119.159 2.153 RESID 43 (E): HA 4.003 4.003 4.090 -0.087 RESID 43 (E): C 179.211 179.211 178.306 0.905 RESID 43 (E): CA 59.853 59.853 59.352 0.501 RESID 43 (E): CB 29.605 29.605 29.917 -0.312 RESID 43 (E): H 8.941 8.941 8.205 0.736 RESID 44 (T): N 107.881 107.881 110.681 -2.800 RESID 44 (T): HA 4.511 4.511 4.535 -0.024 RESID 44 (T): C 175.911 175.911 176.152 -0.241 RESID 44 (T): CA 62.939 62.939 62.920 0.018 RESID 44 (T): CB 70.591 70.591 69.564 1.027 RESID 44 (T): H 8.259 8.259 8.210 0.049 RESID 45 (G): N 109.679 109.679 110.340 -0.661 RESID 45 (G): C 174.796 174.796 174.391 0.405 RESID 45 (G): CA 45.861 45.861 46.154 -0.293 RESID 45 (G): H 7.828 7.828 8.133 -0.305 RESID 46 (T): N 116.423 116.423 112.516 3.907 RESID 46 (T): HA 4.239 4.239 3.968 0.271 RESID 46 (T): C 174.060 174.060 174.160 -0.100 RESID 46 (T): CA 64.711 64.711 62.888 1.823 RESID 46 (T): CB 68.841 68.841 66.993 1.847 RESID 46 (T): H 8.282 8.282 7.545 0.737 RESID 47 (K): N 119.717 119.717 120.825 -1.108 RESID 47 (K): HA 4.500 4.500 4.124 0.376 RESID 47 (K): C 173.917 173.917 176.418 -2.501 RESID 47 (K): CA 55.089 55.089 56.352 -1.263 RESID 47 (K): CB 35.769 35.769 32.849 2.920 RESID 47 (K): H 7.471 7.471 7.923 -0.452 RESID 48 (N): N 121.245 121.245 119.592 1.653 RESID 48 (N): HA 5.004 5.004 4.856 0.148 RESID 48 (N): C 174.368 174.368 173.686 0.682 RESID 48 (N): CA 52.933 52.933 52.945 -0.012 RESID 48 (N): CB 40.185 40.185 40.285 -0.100 RESID 48 (N): H 8.609 8.609 8.422 0.187 RESID 49 (V): N 118.914 118.914 122.558 -3.644 RESID 49 (V): HA 4.554 4.554 4.206 0.348 RESID 49 (V): C 174.511 174.511 174.382 0.129 RESID 49 (V): CA 60.134 60.134 61.534 -1.400 RESID 49 (V): CB 35.853 35.853 34.058 1.795 RESID 49 (V): H 8.157 8.157 8.346 -0.189 RESID 50 (D): N 121.965 121.965 122.076 -0.111 RESID 50 (D): HA 4.675 4.675 4.659 0.016 RESID 50 (D): C 176.695 176.695 177.792 -1.097 RESID 50 (D): CA 54.310 54.310 54.397 -0.087 RESID 50 (D): CB 42.017 42.017 42.118 -0.101 RESID 50 (D): H 8.345 8.345 8.438 -0.093 RESID 51 (G): N 109.036 109.036 106.672 2.364 RESID 51 (G): C 176.718 176.718 176.180 0.538 RESID 51 (G): CA 47.940 47.940 47.014 0.926 RESID 51 (G): H 8.924 8.924 8.533 0.391 RESID 52 (T): N 118.002 118.002 118.279 -0.277 RESID 52 (T): HA 4.439 4.439 3.892 0.547 RESID 52 (T): C 176.576 176.576 176.642 -0.066 RESID 52 (T): CA 66.336 66.336 67.463 -1.127 RESID 52 (T): CB 68.508 68.508 68.726 -0.218 RESID 52 (T): H 8.402 8.402 8.047 0.355 RESID 53 (T): N 121.770 121.770 116.659 5.111 RESID 53 (T): HA 4.234 4.234 4.091 0.143 RESID 53 (T): C 175.721 175.721 176.108 -0.387 RESID 53 (T): CB 67.655 67.655 68.669 -1.014 RESID 53 (T): H 8.279 8.279 7.972 0.307 RESID 54 (Y): N 120.996 120.996 120.475 0.521 RESID 54 (Y): HA 3.938 3.938 4.039 -0.101 RESID 54 (Y): CA 61.926 61.926 61.978 -0.052 RESID 54 (Y): CB 38.198 38.198 37.951 0.247 RESID 54 (Y): H 8.338 8.338 7.980 0.358 RESID 55 (K): N 117.094 117.094 118.667 -1.573 RESID 55 (K): HA 3.929 3.929 3.984 -0.055 RESID 55 (K): C 179.828 179.828 178.885 0.943 RESID 55 (K): CA 59.596 59.596 59.254 0.342 RESID 55 (K): CB 32.312 32.312 32.115 0.197 RESID 55 (K): H 8.008 8.008 8.516 -0.508 RESID 56 (K): N 120.091 120.091 120.071 0.020 RESID 56 (K): HA 4.087 4.087 4.054 0.033 RESID 56 (K): C 179.425 179.425 179.374 0.051 RESID 56 (K): CA 59.912 59.912 59.615 0.297 RESID 56 (K): CB 32.549 32.549 32.166 0.383 RESID 56 (K): H 7.973 7.973 7.949 0.024 RESID 57 (L): N 121.220 121.220 119.401 1.819 RESID 57 (L): HA 3.934 3.934 4.156 -0.222 RESID 57 (L): C 178.451 178.451 179.099 -0.648 RESID 57 (L): CA 58.533 58.533 57.782 0.751 RESID 57 (L): CB 40.251 40.251 41.967 -1.716 RESID 57 (L): H 8.351 8.351 8.052 0.299 RESID 58 (V): N 119.598 119.598 119.259 0.339 RESID 58 (V): HA 3.618 3.618 4.071 -0.453 RESID 58 (V): C 178.143 178.143 177.709 0.434 RESID 58 (V): CA 67.175 67.175 66.016 1.159 RESID 58 (V): CB 31.604 31.604 32.015 -0.411 RESID 58 (V): H 8.168 8.168 8.634 -0.466 RESID 59 (T): N 116.109 116.109 116.609 -0.500 RESID 59 (T): HA 4.342 4.342 4.158 0.184 RESID 59 (T): C 176.908 176.908 176.663 0.245 RESID 59 (T): CA 67.089 67.089 65.398 1.691 RESID 59 (T): CB 69.008 69.008 68.697 0.311 RESID 59 (T): H 8.039 8.039 8.325 -0.286 RESID 60 (L): N 123.250 123.250 122.715 0.535 RESID 60 (L): HA 4.197 4.197 4.004 0.193 RESID 60 (L): C 177.739 177.739 178.334 -0.595 RESID 60 (L): CA 58.495 58.495 58.967 -0.472 RESID 60 (L): CB 42.383 42.383 40.927 1.456 RESID 60 (L): H 7.983 7.983 8.095 -0.112 RESID 61 (Y): N 120.339 120.339 118.585 1.754 RESID 61 (Y): HA 4.285 4.285 4.307 -0.022 RESID 61 (Y): C 177.478 177.478 178.030 -0.552 RESID 61 (Y): CA 61.429 61.429 60.972 0.457 RESID 61 (Y): CB 38.685 38.685 37.886 0.799 RESID 61 (Y): H 8.715 8.715 7.856 0.859 RESID 62 (D): N 119.058 119.058 120.471 -1.413 RESID 62 (D): HA 4.241 4.241 4.390 -0.149 RESID 62 (D): C 178.428 178.428 177.810 0.618 RESID 62 (D): CA 57.563 57.563 56.671 0.892 RESID 62 (D): CB 40.185 40.185 40.594 -0.409 RESID 62 (D): H 8.509 8.509 7.921 0.588 RESID 63 (R): N 119.499 119.499 117.079 2.420 RESID 63 (R): HA 4.101 4.101 4.467 -0.366 RESID 63 (R): C 178.428 178.428 177.587 0.841 RESID 63 (R): CA 59.472 59.472 56.338 3.134 RESID 63 (R): CB 29.855 29.855 30.603 -0.748 RESID 63 (R): H 7.903 7.903 7.892 0.011 RESID 64 (F): N 116.539 116.539 122.987 -6.448 RESID 64 (F): HA 4.386 4.386 4.534 -0.148 RESID 64 (F): C 177.336 177.336 177.018 0.318 RESID 64 (F): CA 60.517 60.517 60.547 -0.030 RESID 64 (F): CB 39.768 39.768 39.214 0.554 RESID 64 (F): H 8.026 8.026 8.963 -0.937 RESID 65 (R): N 118.054 118.054 117.642 0.412 RESID 65 (R): HA 4.082 4.082 3.531 0.551 RESID 65 (R): C 176.742 176.742 177.555 -0.813 RESID 65 (R): CA 57.845 57.845 57.704 0.141 RESID 65 (R): CB 30.438 30.438 29.973 0.465 RESID 65 (R): H 7.881 7.881 7.703 0.178 RESID 66 (F): N 118.576 118.576 117.011 1.565 RESID 66 (F): HA 4.814 4.814 4.594 0.220 RESID 66 (F): C 175.793 175.793 177.303 -1.510 RESID 66 (F): CA 57.294 57.294 59.831 -2.537 RESID 66 (F): CB 39.601 39.601 39.477 0.124 RESID 66 (F): H 8.036 8.036 7.569 0.467 RESID 67 (E): N 121.344 121.344 118.185 3.159 RESID 67 (E): HA 4.331 4.331 4.414 -0.083 RESID 67 (E): C 175.199 175.199 176.938 -1.739 RESID 67 (E): CA 56.906 56.906 56.885 0.021 RESID 67 (E): CB 30.271 30.271 30.809 -0.538 RESID 67 (E): H 8.102 8.102 8.072 0.030 N HA C CA CB H RESID 4 (M): 0.582 -0.075 0.501 0.856 -0.411 0.549 RESID 5 (R): 0.755 -0.150 1.464 1.021 -1.870 0.018 RESID 6 (M): 0.119 -0.127 0.284 1.632 0.323 -0.096 RESID 7 (S): 1.431 0.541 1.011 -2.272 1.677 0.032 RESID 8 (L): 2.818 -0.233 1.944 1.523 -0.298 0.464 RESID 9 (I): 0.249 0.070 -0.160 0.762 -0.538 -0.212 RESID 10 (G): 5.879 ----- 0.195 0.566 ----- -0.010 RESID 11 (E): -0.334 -0.113 0.742 0.483 -1.302 -0.291 RESID 12 (R): 2.685 0.138 1.047 0.073 3.981 -0.490 RESID 13 (F): -1.451 0.686 0.001 -0.828 1.950 -0.037 RESID 14 (T): -5.909 1.277 -0.489 -4.456 3.468 1.109 RESID 15 (E): 0.484 -0.160 1.253 2.295 -0.526 0.977 RESID 16 (E): 1.995 -0.696 2.238 4.580 0.160 0.800 RESID 17 (E): 0.318 -0.291 0.644 1.443 0.514 0.497 RESID 18 (Q): -1.064 -0.209 -0.258 1.611 1.347 0.201 RESID 19 (K): -3.816 -0.113 0.306 -2.525 0.582 0.245 RESID 20 (L): 1.626 -0.114 -0.207 1.663 1.632 -0.099 RESID 21 (L): -3.910 -0.144 0.356 -2.208 1.284 -0.432 RESID 22 (L): -1.110 -0.095 -0.364 0.092 0.531 0.363 RESID 23 (N): -1.344 -0.010 -0.498 0.288 0.307 0.084 RESID 24 (I): 2.169 -0.031 ----- 1.317 0.316 0.043 RESID 25 (L): -0.425 -0.056 ----- 0.714 -4.669 0.179 RESID 26 (I): ----- 0.829 -1.227 -6.838 0.781 ----- RESID 27 (N): 2.952 0.177 1.873 -0.216 3.037 -0.221 RESID 28 (H): -4.473 -0.056 ----- 0.656 ----- 1.127 RESID 30 (Y): ----- 0.196 0.362 -1.242 -0.567 ----- RESID 31 (A): -2.746 -0.039 -0.432 1.519 0.252 -0.632 RESID 32 (I): -4.492 0.116 -0.135 1.787 0.434 -0.082 RESID 33 (E): 1.094 0.138 0.230 -0.834 -0.454 -0.478 RESID 34 (L): 1.055 0.429 ----- 0.142 -0.124 0.836 RESID 35 (L): -0.858 0.334 -0.664 -0.237 1.503 0.128 RESID 36 (S): -0.037 0.094 0.803 0.037 0.220 0.436 RESID 37 (S): -0.297 0.212 0.481 -0.140 0.073 0.159 RESID 38 (E): 2.451 0.144 -3.291 0.753 -0.322 -0.343 RESID 39 (I): 0.909 -0.070 1.066 1.160 0.240 -0.215 RESID 40 (N): 0.524 0.187 0.779 1.264 1.362 0.208 RESID 41 (D): 1.226 -0.051 0.476 0.903 -0.557 0.587 RESID 42 (I): 2.049 0.332 2.110 0.301 0.426 0.437 RESID 43 (E): 2.153 -0.087 0.905 0.501 -0.312 0.736 RESID 44 (T): -2.800 -0.024 -0.241 0.018 1.027 0.049 RESID 45 (G): -0.661 ----- 0.405 -0.293 ----- -0.305 RESID 46 (T): 3.907 0.271 -0.100 1.823 1.847 0.737 RESID 47 (K): -1.108 0.376 -2.501 -1.263 2.920 -0.452 RESID 48 (N): 1.653 0.148 0.682 -0.012 -0.100 0.187 RESID 49 (V): -3.644 0.348 0.129 -1.400 1.795 -0.189 RESID 50 (D): -0.111 0.016 -1.097 -0.087 -0.101 -0.093 RESID 51 (G): 2.364 ----- 0.538 0.926 ----- 0.391 RESID 52 (T): -0.277 0.547 -0.066 -1.127 -0.218 0.355 RESID 53 (T): 5.111 0.143 -0.387 ----- -1.014 0.307 RESID 54 (Y): 0.521 -0.101 ----- -0.052 0.247 0.358 RESID 55 (K): -1.573 -0.055 0.943 0.342 0.197 -0.508 RESID 56 (K): 0.020 0.033 0.051 0.297 0.383 0.024 RESID 57 (L): 1.819 -0.222 -0.648 0.751 -1.716 0.299 RESID 58 (V): 0.339 -0.453 0.434 1.159 -0.411 -0.466 RESID 59 (T): -0.500 0.184 0.245 1.691 0.311 -0.286 RESID 60 (L): 0.535 0.193 -0.595 -0.472 1.456 -0.112 RESID 61 (Y): 1.754 -0.022 -0.552 0.457 0.799 0.859 RESID 62 (D): -1.413 -0.149 0.618 0.892 -0.409 0.588 RESID 63 (R): 2.420 -0.366 0.841 3.134 -0.748 0.011 RESID 64 (F): -6.448 -0.148 0.318 -0.030 0.554 -0.937 RESID 65 (R): 0.412 0.551 -0.813 0.141 0.465 0.178 RESID 66 (F): 1.565 0.220 -1.510 -2.537 0.124 0.467 RESID 67 (E): 3.159 -0.083 -1.739 0.021 -0.538 0.030 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 61 Average Difference: -0.169 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 66 Average Difference: -0.081 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 59 Average Difference: -0.170 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 63 Average Difference: -0.211 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 60 Average Difference: -0.325 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 61 Average Difference: -0.132 +/- 0.444 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.678 -0.071 RESID 3 (H): C 175.119 175.119 173.407 1.712 RESID 3 (H): CA 56.519 56.519 55.379 1.140 RESID 3 (H): CB 30.438 30.438 31.666 -1.228 RESID 4 (M): N 121.890 121.890 120.863 1.027 RESID 4 (M): HA 4.476 4.476 4.622 -0.146 RESID 4 (M): C 175.983 175.983 175.589 0.394 RESID 4 (M): CA 56.072 56.072 54.484 1.588 RESID 4 (M): CB 32.937 32.937 32.824 0.113 RESID 4 (M): H 8.432 8.432 7.831 0.601 RESID 5 (R): N 122.679 122.679 121.436 1.243 RESID 5 (R): HA 4.366 4.366 4.531 -0.165 RESID 5 (R): C 176.386 176.386 175.195 1.191 RESID 5 (R): CA 56.685 56.685 55.790 0.895 RESID 5 (R): CB 30.854 30.854 33.098 -2.244 RESID 5 (R): H 8.480 8.480 8.451 0.029 RESID 6 (M): N 121.708 121.708 121.115 0.593 RESID 6 (M): HA 4.510 4.510 4.627 -0.117 RESID 6 (M): C 176.339 176.339 176.226 0.113 RESID 6 (M): CA 56.095 56.095 54.566 1.529 RESID 6 (M): CB 32.854 32.854 32.552 0.302 RESID 6 (M): H 8.529 8.529 8.612 -0.083 RESID 7 (S): N 116.474 116.474 115.066 1.408 RESID 7 (S): HA 4.600 4.600 4.094 0.506 RESID 7 (S): C 174.629 174.629 173.551 1.078 RESID 7 (S): CA 58.595 58.595 60.955 -2.360 RESID 7 (S): CB 64.101 64.101 62.500 1.601 RESID 7 (S): H 8.351 8.351 8.316 0.035 RESID 8 (L): N 123.790 123.790 120.854 2.936 RESID 8 (L): HA 4.441 4.441 4.670 -0.229 RESID 8 (L): C 178.072 178.072 176.070 2.002 RESID 8 (L): CA 55.504 55.504 53.934 1.570 RESID 8 (L): CB 42.156 42.156 42.656 -0.499 RESID 8 (L): H 8.416 8.416 7.794 0.622 RESID 9 (I): N 120.390 120.390 120.453 -0.063 RESID 9 (I): HA 4.042 4.042 3.951 0.091 RESID 9 (I): C 177.051 177.051 177.074 -0.023 RESID 9 (I): CA 63.255 63.255 62.390 0.865 RESID 9 (I): CB 38.102 38.102 38.660 -0.558 RESID 9 (I): H 8.128 8.128 8.380 -0.252 RESID 10 (G): N 109.855 109.855 104.015 5.840 RESID 10 (G): C 174.748 174.748 174.178 0.570 RESID 10 (G): CA 46.080 46.080 45.444 0.636 RESID 10 (G): H 8.480 8.480 8.481 -0.001 RESID 11 (E): N 118.723 118.723 118.039 0.684 RESID 11 (E): HA 4.279 4.279 3.966 0.313 RESID 11 (E): C 176.742 176.742 175.325 1.417 RESID 11 (E): CA 56.762 56.762 55.584 1.178 RESID 11 (E): CB 30.188 30.188 30.009 0.179 RESID 11 (E): H 7.888 7.888 7.746 0.142 RESID 12 (R): N 118.996 118.996 116.782 2.214 RESID 12 (R): HA 4.291 4.291 4.054 0.237 RESID 12 (R): C 175.603 175.603 175.337 0.266 RESID 12 (R): CA 56.512 56.512 56.638 -0.126 RESID 12 (R): CB 31.604 31.604 27.094 4.510 RESID 12 (R): H 7.888 7.888 8.176 -0.288 RESID 13 (F): N 118.509 118.509 117.628 0.881 RESID 13 (F): HA 5.227 5.227 4.446 0.781 RESID 13 (F): C 176.790 176.790 177.819 -1.029 RESID 13 (F): CA 56.622 56.622 55.641 0.981 RESID 13 (F): CB 41.655 41.655 38.773 2.882 RESID 13 (F): H 8.098 8.098 7.555 0.543 RESID 14 (T): N 116.065 116.065 114.276 1.789 RESID 14 (T): HA 4.963 4.963 4.064 0.899 RESID 14 (T): C 175.626 175.626 176.197 -0.571 RESID 14 (T): CA 61.214 61.214 65.904 -4.690 RESID 14 (T): CB 71.198 71.198 68.909 2.289 RESID 14 (T): H 9.560 9.560 8.494 1.066 RESID 15 (E): N 122.039 122.039 117.873 4.166 RESID 15 (E): HA 4.034 4.034 4.300 -0.266 RESID 15 (E): C 178.903 178.903 177.873 1.030 RESID 15 (E): CA 60.868 60.868 58.122 2.746 RESID 15 (E): CB 29.272 29.272 29.718 -0.446 RESID 15 (E): H 9.204 9.204 8.405 0.799 RESID 16 (E): N 118.330 118.330 117.116 1.214 RESID 16 (E): HA 4.053 4.053 4.688 -0.635 RESID 16 (E): C 179.496 179.496 177.673 1.823 RESID 16 (E): CA 59.928 59.928 55.284 4.644 RESID 16 (E): CB 29.772 29.772 29.236 0.535 RESID 16 (E): H 8.530 8.530 8.069 0.461 RESID 17 (E): N 120.584 120.584 120.708 -0.124 RESID 17 (E): HA 3.866 3.866 4.198 -0.332 RESID 17 (E): C 178.333 178.333 177.520 0.813 RESID 17 (E): CA 59.844 59.844 58.688 1.156 RESID 17 (E): CB 29.772 29.772 29.352 0.420 RESID 17 (E): H 7.837 7.837 7.920 -0.083 RESID 18 (Q): N 117.442 117.442 118.449 -1.007 RESID 18 (Q): HA 3.655 3.655 3.891 -0.236 RESID 18 (Q): C 177.716 177.716 178.007 -0.291 RESID 18 (Q): CA 60.178 60.178 58.459 1.719 RESID 18 (Q): CB 28.855 28.855 27.468 1.387 RESID 18 (Q): H 8.668 8.668 8.456 0.212 RESID 19 (K): N 117.910 117.910 121.930 -4.020 RESID 19 (K): HA 3.984 3.984 4.078 -0.094 RESID 19 (K): C 178.808 178.808 178.583 0.225 RESID 19 (K): CA 56.256 56.256 58.784 -2.528 RESID 19 (K): CB 32.132 32.132 31.564 0.568 RESID 19 (K): H 7.962 7.962 7.582 0.380 RESID 20 (L): N 120.585 120.585 119.838 0.747 RESID 20 (L): HA 4.135 4.135 4.260 -0.125 RESID 20 (L): C 179.282 179.282 179.493 -0.211 RESID 20 (L): CA 58.595 58.595 57.089 1.506 RESID 20 (L): CB 42.184 42.184 40.563 1.621 RESID 20 (L): H 7.837 7.837 8.031 -0.194 RESID 21 (L): N 117.443 117.443 121.154 -3.711 RESID 21 (L): HA 3.831 3.831 3.992 -0.161 RESID 21 (L): C 178.594 178.594 178.936 -0.342 RESID 21 (L): CA 56.298 56.298 58.175 -1.877 RESID 21 (L): CB 42.388 42.388 40.720 1.668 RESID 21 (L): H 7.916 7.916 8.332 -0.416 RESID 22 (L): N 118.607 118.607 120.215 -1.608 RESID 22 (L): HA 3.880 3.880 4.060 -0.180 RESID 22 (L): C 178.119 178.119 178.546 -0.427 RESID 22 (L): CA 58.181 58.181 57.813 0.368 RESID 22 (L): CB 41.948 41.948 41.711 0.237 RESID 22 (L): H 8.402 8.402 8.012 0.390 RESID 23 (N): N 116.295 116.295 117.168 -0.873 RESID 23 (N): HA 4.429 4.429 4.501 -0.072 RESID 23 (N): C 177.811 177.811 177.539 0.272 RESID 23 (N): CA 56.735 56.735 56.205 0.530 RESID 23 (N): CB 38.685 38.685 38.505 0.180 RESID 23 (N): H 8.203 8.203 8.150 0.053 RESID 24 (I): N 118.220 118.220 114.456 3.764 RESID 24 (I): HA 3.956 3.956 4.154 -0.198 RESID 24 (I): CA 64.896 64.896 62.572 2.324 RESID 24 (I): CB 38.326 38.326 38.332 -0.006 RESID 24 (I): H 7.686 7.686 7.585 0.101 RESID 25 (L): N 119.933 119.933 121.105 -1.172 RESID 25 (L): HA 4.165 4.165 4.193 -0.028 RESID 25 (L): CA 57.264 57.264 56.741 0.523 RESID 25 (L): CB 38.198 38.198 42.749 -4.551 RESID 25 (L): H 8.036 8.036 7.701 0.335 RESID 26 (I): HA 4.859 4.859 4.081 0.778 RESID 26 (I): C 175.243 175.243 176.007 -0.764 RESID 26 (I): CA 53.902 53.902 60.907 -7.005 RESID 26 (I): CB 39.352 39.352 38.607 0.745 RESID 27 (N): N 120.911 120.911 117.976 2.935 RESID 27 (N): HA 4.658 4.658 4.495 0.163 RESID 27 (N): C 176.874 176.874 175.048 1.826 RESID 27 (N): CA 54.463 54.463 54.817 -0.354 RESID 27 (N): CB 41.474 41.474 38.558 2.916 RESID 27 (N): H 8.299 8.299 8.458 -0.159 RESID 28 (H): N 109.473 109.473 116.291 -6.818 RESID 28 (H): HA 4.663 4.663 4.683 -0.020 RESID 28 (H): CA 54.408 54.408 55.142 -0.735 RESID 28 (H): H 8.412 8.412 7.539 0.873 RESID 30 (Y): HA 4.762 4.762 4.564 0.198 RESID 30 (Y): C 176.813 176.813 176.214 0.599 RESID 30 (Y): CA 58.848 58.848 58.718 0.130 RESID 30 (Y): CB 39.268 39.268 40.570 -1.302 RESID 31 (A): N 121.635 121.635 122.345 -0.710 RESID 31 (A): HA 3.629 3.629 3.843 -0.214 RESID 31 (A): C 178.631 178.631 178.178 0.453 RESID 31 (A): CA 56.601 56.601 54.696 1.905 RESID 31 (A): CB 18.192 18.192 17.873 0.319 RESID 31 (A): H 7.979 7.979 8.825 -0.846 RESID 32 (I): N 114.598 114.598 117.920 -3.322 RESID 32 (I): HA 3.626 3.626 3.698 -0.072 RESID 32 (I): C 177.621 177.621 177.110 0.511 RESID 32 (I): CA 64.812 64.812 63.151 1.661 RESID 32 (I): CB 37.519 37.519 36.397 1.122 RESID 32 (I): H 7.775 7.775 8.255 -0.480 RESID 33 (E): N 121.947 121.947 119.284 2.663 RESID 33 (E): HA 4.056 4.056 3.942 0.114 RESID 33 (E): C 179.211 179.211 179.261 -0.050 RESID 33 (E): CA 59.043 59.043 59.769 -0.726 RESID 33 (E): CB 29.022 29.022 28.476 0.546 RESID 33 (E): H 7.429 7.429 8.540 -1.111 RESID 34 (L): N 120.735 120.735 119.228 1.507 RESID 34 (L): HA 4.353 4.353 3.970 0.383 RESID 34 (L): CA 58.189 58.189 57.270 0.919 RESID 34 (L): CB 41.123 41.123 41.286 -0.163 RESID 34 (L): H 8.023 8.023 6.947 1.076 RESID 35 (L): N 119.128 119.128 120.519 -1.391 RESID 35 (L): HA 3.988 3.988 3.755 0.233 RESID 35 (L): C 177.882 177.882 178.945 -1.063 RESID 35 (L): CA 58.291 58.291 58.469 -0.178 RESID 35 (L): CB 42.945 42.945 41.103 1.842 RESID 35 (L): H 7.899 7.899 7.778 0.121 RESID 36 (S): N 113.151 113.151 113.353 -0.202 RESID 36 (S): HA 4.135 4.135 4.109 0.026 RESID 36 (S): C 177.882 177.882 177.069 0.813 RESID 36 (S): CA 61.621 61.621 61.657 -0.037 RESID 36 (S): CB 63.041 63.041 62.843 0.198 RESID 36 (S): H 8.409 8.409 8.253 0.156 RESID 37 (S): N 117.184 117.184 117.257 -0.073 RESID 37 (S): HA 4.351 4.351 4.144 0.207 RESID 37 (S): C 177.383 177.383 176.840 0.543 RESID 37 (S): CA 61.889 61.889 61.925 -0.036 RESID 37 (S): CB 63.070 63.070 62.943 0.127 RESID 37 (S): H 8.018 8.018 7.827 0.191 RESID 38 (E): N 123.329 123.329 120.970 2.359 RESID 38 (E): HA 4.252 4.252 4.099 0.153 RESID 38 (E): C 175.840 175.840 179.266 -3.426 RESID 38 (E): CA 59.734 59.734 59.300 0.435 RESID 38 (E): CB 29.438 29.438 29.677 -0.239 RESID 38 (E): H 7.807 7.807 8.172 -0.365 RESID 39 (I): N 118.114 118.114 116.764 1.350 RESID 39 (I): HA 3.597 3.597 3.667 -0.070 RESID 39 (I): C 178.523 178.523 177.545 0.978 RESID 39 (I): CA 66.420 66.420 65.220 1.200 RESID 39 (I): CB 37.395 37.395 37.179 0.216 RESID 39 (I): H 8.243 8.243 8.375 -0.132 RESID 40 (N): N 118.640 118.640 118.132 0.508 RESID 40 (N): HA 4.521 4.521 4.333 0.188 RESID 40 (N): C 178.024 178.024 177.270 0.754 RESID 40 (N): CA 57.435 57.435 56.167 1.268 RESID 40 (N): CB 39.212 39.212 37.914 1.298 RESID 40 (N): H 8.324 8.324 8.103 0.221 RESID 41 (D): N 121.895 121.895 120.643 1.252 RESID 41 (D): HA 4.402 4.402 4.478 -0.076 RESID 41 (D): C 178.499 178.499 178.010 0.489 RESID 41 (D): CA 57.680 57.680 56.731 0.949 RESID 41 (D): CB 40.018 40.018 40.598 -0.580 RESID 41 (D): H 8.465 8.465 7.907 0.558 RESID 42 (I): N 122.044 122.044 120.087 1.957 RESID 42 (I): HA 4.238 4.238 3.941 0.297 RESID 42 (I): C 180.184 180.184 178.080 2.104 RESID 42 (I): CA 64.005 64.005 63.733 0.272 RESID 42 (I): CB 38.722 38.722 38.331 0.390 RESID 42 (I): H 8.071 8.071 7.665 0.406 RESID 43 (E): N 121.312 121.312 119.231 2.081 RESID 43 (E): HA 4.003 4.003 4.090 -0.087 RESID 43 (E): C 179.211 179.211 178.345 0.866 RESID 43 (E): CA 59.853 59.853 59.362 0.491 RESID 43 (E): CB 29.605 29.605 29.840 -0.235 RESID 43 (E): H 8.941 8.941 8.289 0.652 RESID 44 (T): N 107.881 107.881 111.073 -3.192 RESID 44 (T): HA 4.511 4.511 4.469 0.042 RESID 44 (T): C 175.911 175.911 176.353 -0.442 RESID 44 (T): CA 62.939 62.939 62.505 0.434 RESID 44 (T): CB 70.591 70.591 69.806 0.785 RESID 44 (T): H 8.259 8.259 8.046 0.213 RESID 45 (G): N 109.679 109.679 109.628 0.051 RESID 45 (G): C 174.796 174.796 174.634 0.162 RESID 45 (G): CA 45.861 45.861 45.365 0.496 RESID 45 (G): H 7.828 7.828 8.076 -0.248 RESID 46 (T): N 116.423 116.423 113.582 2.841 RESID 46 (T): HA 4.239 4.239 4.042 0.197 RESID 46 (T): C 174.060 174.060 174.287 -0.227 RESID 46 (T): CA 64.711 64.711 63.386 1.325 RESID 46 (T): CB 68.841 68.841 67.448 1.393 RESID 46 (T): H 8.282 8.282 7.617 0.665 RESID 47 (K): N 119.717 119.717 121.598 -1.881 RESID 47 (K): HA 4.500 4.500 4.177 0.323 RESID 47 (K): C 173.917 173.917 176.109 -2.192 RESID 47 (K): CA 55.089 55.089 56.542 -1.453 RESID 47 (K): CB 35.769 35.769 32.967 2.802 RESID 47 (K): H 7.471 7.471 8.079 -0.608 RESID 48 (N): N 121.245 121.245 120.550 0.695 RESID 48 (N): HA 5.004 5.004 4.911 0.093 RESID 48 (N): C 174.368 174.368 173.702 0.666 RESID 48 (N): CA 52.933 52.933 52.950 -0.017 RESID 48 (N): CB 40.185 40.185 40.025 0.160 RESID 48 (N): H 8.609 8.609 8.562 0.048 RESID 49 (V): N 118.914 118.914 120.858 -1.944 RESID 49 (V): HA 4.554 4.554 4.213 0.341 RESID 49 (V): C 174.511 174.511 174.853 -0.342 RESID 49 (V): CA 60.134 60.134 61.401 -1.267 RESID 49 (V): CB 35.853 35.853 34.062 1.791 RESID 49 (V): H 8.157 8.157 8.338 -0.181 RESID 50 (D): N 121.965 121.965 122.750 -0.785 RESID 50 (D): HA 4.675 4.675 4.598 0.077 RESID 50 (D): C 176.695 176.695 177.356 -0.661 RESID 50 (D): CA 54.310 54.310 54.800 -0.490 RESID 50 (D): CB 42.017 42.017 41.886 0.131 RESID 50 (D): H 8.345 8.345 8.442 -0.097 RESID 51 (G): N 109.036 109.036 106.688 2.348 RESID 51 (G): C 176.718 176.718 176.166 0.552 RESID 51 (G): CA 47.940 47.940 47.108 0.831 RESID 51 (G): H 8.924 8.924 8.566 0.358 RESID 52 (T): N 118.002 118.002 118.234 -0.232 RESID 52 (T): HA 4.439 4.439 3.920 0.519 RESID 52 (T): C 176.576 176.576 176.494 0.082 RESID 52 (T): CA 66.336 66.336 67.937 -1.601 RESID 52 (T): CB 68.508 68.508 68.522 -0.014 RESID 52 (T): H 8.402 8.402 8.032 0.370 RESID 53 (T): N 121.770 121.770 117.050 4.720 RESID 53 (T): HA 4.234 4.234 4.073 0.161 RESID 53 (T): C 175.721 175.721 176.204 -0.483 RESID 53 (T): CB 67.655 67.655 68.652 -0.997 RESID 53 (T): H 8.279 8.279 7.892 0.387 RESID 54 (Y): N 120.996 120.996 120.754 0.242 RESID 54 (Y): HA 3.938 3.938 4.071 -0.133 RESID 54 (Y): CA 61.926 61.926 61.951 -0.025 RESID 54 (Y): CB 38.198 38.198 37.953 0.245 RESID 54 (Y): H 8.338 8.338 8.026 0.312 RESID 55 (K): N 117.094 117.094 118.813 -1.719 RESID 55 (K): HA 3.929 3.929 3.998 -0.069 RESID 55 (K): C 179.828 179.828 178.892 0.936 RESID 55 (K): CA 59.596 59.596 59.240 0.356 RESID 55 (K): CB 32.312 32.312 32.132 0.180 RESID 55 (K): H 8.008 8.008 8.501 -0.493 RESID 56 (K): N 120.091 120.091 120.096 -0.005 RESID 56 (K): HA 4.087 4.087 3.995 0.092 RESID 56 (K): C 179.425 179.425 179.072 0.353 RESID 56 (K): CA 59.912 59.912 59.687 0.225 RESID 56 (K): CB 32.549 32.549 32.170 0.379 RESID 56 (K): H 7.973 7.973 8.068 -0.095 RESID 57 (L): N 121.220 121.220 120.022 1.198 RESID 57 (L): HA 3.934 3.934 4.175 -0.241 RESID 57 (L): C 178.451 178.451 178.583 -0.132 RESID 57 (L): CA 58.533 58.533 57.738 0.795 RESID 57 (L): CB 40.251 40.251 42.200 -1.949 RESID 57 (L): H 8.351 8.351 8.048 0.303 RESID 58 (V): N 119.598 119.598 118.494 1.104 RESID 58 (V): HA 3.618 3.618 4.156 -0.538 RESID 58 (V): C 178.143 178.143 178.015 0.128 RESID 58 (V): CA 67.175 67.175 65.220 1.955 RESID 58 (V): CB 31.604 31.604 31.464 0.140 RESID 58 (V): H 8.168 8.168 8.628 -0.460 RESID 59 (T): N 116.109 116.109 117.015 -0.906 RESID 59 (T): HA 4.342 4.342 4.135 0.207 RESID 59 (T): C 176.908 176.908 176.961 -0.053 RESID 59 (T): CA 67.089 67.089 65.955 1.134 RESID 59 (T): CB 69.008 69.008 68.535 0.473 RESID 59 (T): H 8.039 8.039 8.397 -0.358 RESID 60 (L): N 123.250 123.250 122.054 1.196 RESID 60 (L): HA 4.197 4.197 3.991 0.206 RESID 60 (L): C 177.739 177.739 178.397 -0.658 RESID 60 (L): CA 58.495 58.495 58.844 -0.349 RESID 60 (L): CB 42.383 42.383 40.782 1.601 RESID 60 (L): H 7.983 7.983 8.115 -0.132 RESID 61 (Y): N 120.339 120.339 118.536 1.803 RESID 61 (Y): HA 4.285 4.285 4.306 -0.021 RESID 61 (Y): C 177.478 177.478 177.973 -0.495 RESID 61 (Y): CA 61.429 61.429 60.872 0.557 RESID 61 (Y): CB 38.685 38.685 37.833 0.852 RESID 61 (Y): H 8.715 8.715 7.827 0.888 RESID 62 (D): N 119.058 119.058 120.318 -1.260 RESID 62 (D): HA 4.241 4.241 4.115 0.126 RESID 62 (D): C 178.428 178.428 177.817 0.611 RESID 62 (D): CA 57.563 57.563 56.726 0.837 RESID 62 (D): CB 40.185 40.185 40.669 -0.484 RESID 62 (D): H 8.509 8.509 7.794 0.715 RESID 63 (R): N 119.499 119.499 116.348 3.151 RESID 63 (R): HA 4.101 4.101 4.524 -0.423 RESID 63 (R): C 178.428 178.428 177.496 0.932 RESID 63 (R): CA 59.472 59.472 56.013 3.459 RESID 63 (R): CB 29.855 29.855 30.716 -0.861 RESID 63 (R): H 7.903 7.903 7.838 0.065 RESID 64 (F): N 116.539 116.539 122.819 -6.280 RESID 64 (F): HA 4.386 4.386 4.269 0.117 RESID 64 (F): C 177.336 177.336 176.492 0.844 RESID 64 (F): CA 60.517 60.517 61.346 -0.829 RESID 64 (F): CB 39.768 39.768 39.351 0.417 RESID 64 (F): H 8.026 8.026 8.756 -0.730 RESID 65 (R): N 118.054 118.054 118.260 -0.206 RESID 65 (R): HA 4.082 4.082 3.907 0.175 RESID 65 (R): C 176.742 176.742 177.956 -1.214 RESID 65 (R): CA 57.845 57.845 57.260 0.585 RESID 65 (R): CB 30.438 30.438 30.195 0.243 RESID 65 (R): H 7.881 7.881 8.018 -0.137 RESID 66 (F): N 118.576 118.576 117.444 1.132 RESID 66 (F): HA 4.814 4.814 4.496 0.318 RESID 66 (F): C 175.793 175.793 177.266 -1.473 RESID 66 (F): CA 57.294 57.294 60.353 -3.059 RESID 66 (F): CB 39.601 39.601 39.313 0.288 RESID 66 (F): H 8.036 8.036 7.802 0.234 RESID 67 (E): N 121.344 121.344 117.808 3.536 RESID 67 (E): HA 4.331 4.331 4.530 -0.199 RESID 67 (E): C 175.199 175.199 176.212 -1.013 RESID 67 (E): CA 56.906 56.906 57.131 -0.225 RESID 67 (E): CB 30.271 30.271 31.303 -1.032 RESID 67 (E): H 8.102 8.102 8.034 0.068 N HA C CA CB H RESID 4 (M): 1.027 -0.146 0.394 1.588 0.113 0.601 RESID 5 (R): 1.243 -0.165 1.191 0.895 -2.244 0.029 RESID 6 (M): 0.593 -0.117 0.113 1.529 0.302 -0.083 RESID 7 (S): 1.408 0.506 1.078 -2.360 1.601 0.035 RESID 8 (L): 2.936 -0.229 2.002 1.570 -0.499 0.622 RESID 9 (I): -0.063 0.091 -0.023 0.865 -0.558 -0.252 RESID 10 (G): 5.840 ----- 0.570 0.636 ----- -0.001 RESID 11 (E): 0.684 0.313 1.417 1.178 0.179 0.142 RESID 12 (R): 2.214 0.237 0.266 -0.126 4.510 -0.288 RESID 13 (F): 0.881 0.781 -1.029 0.981 2.882 0.543 RESID 14 (T): 1.789 0.899 -0.571 -4.690 2.289 1.066 RESID 15 (E): 4.166 -0.266 1.030 2.746 -0.446 0.799 RESID 16 (E): 1.214 -0.635 1.823 4.644 0.535 0.461 RESID 17 (E): -0.124 -0.332 0.813 1.156 0.420 -0.083 RESID 18 (Q): -1.007 -0.236 -0.291 1.719 1.387 0.212 RESID 19 (K): -4.020 -0.094 0.225 -2.528 0.568 0.380 RESID 20 (L): 0.747 -0.125 -0.211 1.506 1.621 -0.194 RESID 21 (L): -3.711 -0.161 -0.342 -1.877 1.668 -0.416 RESID 22 (L): -1.608 -0.180 -0.427 0.368 0.237 0.390 RESID 23 (N): -0.873 -0.072 0.272 0.530 0.180 0.053 RESID 24 (I): 3.764 -0.198 ----- 2.324 -0.006 0.101 RESID 25 (L): -1.172 -0.028 ----- 0.523 -4.551 0.335 RESID 26 (I): ----- 0.778 -0.764 -7.005 0.745 ----- RESID 27 (N): 2.935 0.163 1.826 -0.354 2.916 -0.159 RESID 28 (H): -6.818 -0.020 ----- -0.735 ----- 0.873 RESID 30 (Y): ----- 0.198 0.599 0.130 -1.302 ----- RESID 31 (A): -0.710 -0.214 0.453 1.905 0.319 -0.846 RESID 32 (I): -3.322 -0.072 0.511 1.661 1.122 -0.480 RESID 33 (E): 2.663 0.114 -0.050 -0.726 0.546 -1.111 RESID 34 (L): 1.507 0.383 ----- 0.919 -0.163 1.076 RESID 35 (L): -1.391 0.233 -1.063 -0.178 1.842 0.121 RESID 36 (S): -0.202 0.026 0.813 -0.037 0.198 0.156 RESID 37 (S): -0.073 0.207 0.543 -0.036 0.127 0.191 RESID 38 (E): 2.359 0.153 -3.426 0.435 -0.239 -0.365 RESID 39 (I): 1.350 -0.070 0.978 1.200 0.216 -0.132 RESID 40 (N): 0.508 0.188 0.754 1.268 1.298 0.221 RESID 41 (D): 1.252 -0.076 0.489 0.949 -0.580 0.558 RESID 42 (I): 1.957 0.297 2.104 0.272 0.390 0.406 RESID 43 (E): 2.081 -0.087 0.866 0.491 -0.235 0.652 RESID 44 (T): -3.192 0.042 -0.442 0.434 0.785 0.213 RESID 45 (G): 0.051 ----- 0.162 0.496 ----- -0.248 RESID 46 (T): 2.841 0.197 -0.227 1.325 1.393 0.665 RESID 47 (K): -1.881 0.323 -2.192 -1.453 2.802 -0.608 RESID 48 (N): 0.695 0.093 0.666 -0.017 0.160 0.048 RESID 49 (V): -1.944 0.341 -0.342 -1.267 1.791 -0.181 RESID 50 (D): -0.785 0.077 -0.661 -0.490 0.131 -0.097 RESID 51 (G): 2.348 ----- 0.552 0.831 ----- 0.358 RESID 52 (T): -0.232 0.519 0.082 -1.601 -0.014 0.370 RESID 53 (T): 4.720 0.161 -0.483 ----- -0.997 0.387 RESID 54 (Y): 0.242 -0.133 ----- -0.025 0.245 0.312 RESID 55 (K): -1.719 -0.069 0.936 0.356 0.180 -0.493 RESID 56 (K): -0.005 0.092 0.353 0.225 0.379 -0.095 RESID 57 (L): 1.198 -0.241 -0.132 0.795 -1.949 0.303 RESID 58 (V): 1.104 -0.538 0.128 1.955 0.140 -0.460 RESID 59 (T): -0.906 0.207 -0.053 1.134 0.473 -0.358 RESID 60 (L): 1.196 0.206 -0.658 -0.349 1.601 -0.132 RESID 61 (Y): 1.803 -0.021 -0.495 0.557 0.852 0.888 RESID 62 (D): -1.260 0.126 0.611 0.837 -0.484 0.715 RESID 63 (R): 3.151 -0.423 0.932 3.459 -0.861 0.065 RESID 64 (F): -6.280 0.117 0.844 -0.829 0.417 -0.730 RESID 65 (R): -0.206 0.175 -1.214 0.585 0.243 -0.137 RESID 66 (F): 1.132 0.318 -1.473 -3.059 0.288 0.234 RESID 67 (E): 3.536 -0.199 -1.013 -0.225 -1.032 0.068 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 61 Average Difference: -0.420 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 66 Average Difference: -0.069 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 59 Average Difference: -0.178 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.750 ppm Count: 63 Average Difference: -0.288 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 60 Average Difference: -0.378 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 61 Average Difference: -0.110 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.802 -0.195 RESID 3 (H): C 175.119 175.119 174.060 1.059 RESID 3 (H): CA 56.519 56.519 55.465 1.054 RESID 3 (H): CB 30.438 30.438 31.923 -1.485 RESID 4 (M): N 121.890 121.890 120.435 1.455 RESID 4 (M): HA 4.476 4.476 4.811 -0.336 RESID 4 (M): C 175.983 175.983 175.026 0.957 RESID 4 (M): CA 56.072 56.072 54.248 1.824 RESID 4 (M): CB 32.937 32.937 35.438 -2.501 RESID 4 (M): H 8.432 8.432 8.532 -0.100 RESID 5 (R): N 122.679 122.679 119.571 3.108 RESID 5 (R): HA 4.366 4.366 4.638 -0.272 RESID 5 (R): C 176.386 176.386 174.904 1.482 RESID 5 (R): CA 56.685 56.685 55.459 1.226 RESID 5 (R): CB 30.854 30.854 33.044 -2.190 RESID 5 (R): H 8.480 8.480 8.454 0.026 RESID 6 (M): N 121.708 121.708 121.451 0.257 RESID 6 (M): HA 4.510 4.510 4.660 -0.150 RESID 6 (M): C 176.339 176.339 176.104 0.235 RESID 6 (M): CA 56.095 56.095 54.519 1.576 RESID 6 (M): CB 32.854 32.854 32.575 0.279 RESID 6 (M): H 8.529 8.529 8.689 -0.160 RESID 7 (S): N 116.474 116.474 115.080 1.394 RESID 7 (S): HA 4.600 4.600 4.133 0.467 RESID 7 (S): C 174.629 174.629 173.436 1.193 RESID 7 (S): CA 58.595 58.595 60.877 -2.282 RESID 7 (S): CB 64.101 64.101 62.597 1.504 RESID 7 (S): H 8.351 8.351 8.363 -0.012 RESID 8 (L): N 123.790 123.790 118.345 5.445 RESID 8 (L): HA 4.441 4.441 4.810 -0.369 RESID 8 (L): C 178.072 178.072 175.329 2.743 RESID 8 (L): CA 55.504 55.504 54.099 1.405 RESID 8 (L): CB 42.156 42.156 43.282 -1.125 RESID 8 (L): H 8.416 8.416 7.851 0.565 RESID 9 (I): N 120.390 120.390 119.279 1.111 RESID 9 (I): HA 4.042 4.042 4.141 -0.099 RESID 9 (I): C 177.051 177.051 176.888 0.163 RESID 9 (I): CA 63.255 63.255 61.772 1.484 RESID 9 (I): CB 38.102 38.102 38.942 -0.840 RESID 9 (I): H 8.128 8.128 8.460 -0.332 RESID 10 (G): N 109.855 109.855 105.445 4.410 RESID 10 (G): C 174.748 174.748 174.594 0.154 RESID 10 (G): CA 46.080 46.080 45.637 0.443 RESID 10 (G): H 8.480 8.480 8.360 0.120 RESID 11 (E): N 118.723 118.723 119.002 -0.279 RESID 11 (E): HA 4.279 4.279 4.459 -0.180 RESID 11 (E): C 176.742 176.742 176.336 0.406 RESID 11 (E): CA 56.762 56.762 55.862 0.900 RESID 11 (E): CB 30.188 30.188 31.855 -1.667 RESID 11 (E): H 7.888 7.888 8.151 -0.263 RESID 12 (R): N 118.996 118.996 116.216 2.780 RESID 12 (R): HA 4.291 4.291 4.107 0.184 RESID 12 (R): C 175.603 175.603 175.418 0.185 RESID 12 (R): CA 56.512 56.512 57.007 -0.495 RESID 12 (R): CB 31.604 31.604 27.285 4.319 RESID 12 (R): H 7.888 7.888 7.959 -0.071 RESID 13 (F): N 118.509 118.509 118.665 -0.156 RESID 13 (F): HA 5.227 5.227 4.495 0.732 RESID 13 (F): C 176.790 176.790 177.849 -1.059 RESID 13 (F): CA 56.622 56.622 58.456 -1.834 RESID 13 (F): CB 41.655 41.655 39.920 1.735 RESID 13 (F): H 8.098 8.098 7.560 0.538 RESID 14 (T): N 116.065 116.065 116.363 -0.298 RESID 14 (T): HA 4.963 4.963 3.755 1.208 RESID 14 (T): C 175.626 175.626 176.792 -1.166 RESID 14 (T): CA 61.214 61.214 66.830 -5.616 RESID 14 (T): CB 71.198 71.198 68.817 2.381 RESID 14 (T): H 9.560 9.560 8.561 0.999 RESID 15 (E): N 122.039 122.039 118.662 3.377 RESID 15 (E): HA 4.034 4.034 4.292 -0.258 RESID 15 (E): C 178.903 178.903 178.151 0.752 RESID 15 (E): CA 60.868 60.868 58.543 2.325 RESID 15 (E): CB 29.272 29.272 29.412 -0.140 RESID 15 (E): H 9.204 9.204 8.823 0.381 RESID 16 (E): N 118.330 118.330 117.926 0.404 RESID 16 (E): HA 4.053 4.053 4.747 -0.694 RESID 16 (E): C 179.496 179.496 177.239 2.257 RESID 16 (E): CA 59.928 59.928 56.087 3.841 RESID 16 (E): CB 29.772 29.772 30.034 -0.262 RESID 16 (E): H 8.530 8.530 8.170 0.360 RESID 17 (E): N 120.584 120.584 119.911 0.673 RESID 17 (E): HA 3.866 3.866 4.191 -0.325 RESID 17 (E): C 178.333 178.333 177.650 0.683 RESID 17 (E): CA 59.844 59.844 58.112 1.732 RESID 17 (E): CB 29.772 29.772 29.482 0.290 RESID 17 (E): H 7.837 7.837 7.616 0.221 RESID 18 (Q): N 117.442 117.442 118.419 -0.977 RESID 18 (Q): HA 3.655 3.655 3.933 -0.278 RESID 18 (Q): C 177.716 177.716 177.722 -0.006 RESID 18 (Q): CA 60.178 60.178 58.809 1.369 RESID 18 (Q): CB 28.855 28.855 27.443 1.412 RESID 18 (Q): H 8.668 8.668 8.626 0.042 RESID 19 (K): N 117.910 117.910 121.599 -3.689 RESID 19 (K): HA 3.984 3.984 4.098 -0.114 RESID 19 (K): C 178.808 178.808 178.561 0.247 RESID 19 (K): CA 56.256 56.256 58.731 -2.475 RESID 19 (K): CB 32.132 32.132 31.559 0.573 RESID 19 (K): H 7.962 7.962 7.593 0.369 RESID 20 (L): N 120.585 120.585 118.889 1.696 RESID 20 (L): HA 4.135 4.135 4.231 -0.096 RESID 20 (L): C 179.282 179.282 179.256 0.026 RESID 20 (L): CA 58.595 58.595 56.654 1.941 RESID 20 (L): CB 42.184 42.184 40.328 1.856 RESID 20 (L): H 7.837 7.837 7.924 -0.087 RESID 21 (L): N 117.443 117.443 121.263 -3.820 RESID 21 (L): HA 3.831 3.831 3.938 -0.107 RESID 21 (L): C 178.594 178.594 178.293 0.301 RESID 21 (L): CA 56.298 56.298 58.466 -2.168 RESID 21 (L): CB 42.388 42.388 41.150 1.238 RESID 21 (L): H 7.916 7.916 8.371 -0.455 RESID 22 (L): N 118.607 118.607 119.706 -1.099 RESID 22 (L): HA 3.880 3.880 3.979 -0.099 RESID 22 (L): C 178.119 178.119 178.321 -0.202 RESID 22 (L): CA 58.181 58.181 58.093 0.089 RESID 22 (L): CB 41.948 41.948 41.543 0.405 RESID 22 (L): H 8.402 8.402 8.096 0.306 RESID 23 (N): N 116.295 116.295 117.475 -1.180 RESID 23 (N): HA 4.429 4.429 4.463 -0.034 RESID 23 (N): C 177.811 177.811 178.340 -0.529 RESID 23 (N): CA 56.735 56.735 56.060 0.675 RESID 23 (N): CB 38.685 38.685 38.383 0.302 RESID 23 (N): H 8.203 8.203 8.145 0.058 RESID 24 (I): N 118.220 118.220 115.797 2.423 RESID 24 (I): HA 3.956 3.956 4.265 -0.309 RESID 24 (I): CA 64.896 64.896 63.440 1.456 RESID 24 (I): CB 38.326 38.326 38.207 0.119 RESID 24 (I): H 7.686 7.686 7.673 0.013 RESID 25 (L): N 119.933 119.933 120.717 -0.784 RESID 25 (L): HA 4.165 4.165 4.094 0.071 RESID 25 (L): CA 57.264 57.264 57.158 0.106 RESID 25 (L): CB 38.198 38.198 42.601 -4.403 RESID 25 (L): H 8.036 8.036 7.608 0.428 RESID 26 (I): HA 4.859 4.859 3.722 1.137 RESID 26 (I): C 175.243 175.243 176.885 -1.642 RESID 26 (I): CA 53.902 53.902 63.730 -9.828 RESID 26 (I): CB 39.352 39.352 38.025 1.327 RESID 27 (N): N 120.911 120.911 114.366 6.545 RESID 27 (N): HA 4.658 4.658 4.726 -0.068 RESID 27 (N): C 176.874 176.874 175.389 1.485 RESID 27 (N): CA 54.463 54.463 53.702 0.761 RESID 27 (N): CB 41.474 41.474 39.776 1.698 RESID 27 (N): H 8.299 8.299 8.131 0.168 RESID 28 (H): N 109.473 109.473 118.904 -9.431 RESID 28 (H): HA 4.663 4.663 4.794 -0.131 RESID 28 (H): CA 54.408 54.408 56.166 -1.758 RESID 28 (H): H 8.412 8.412 8.460 -0.048 RESID 30 (Y): HA 4.762 4.762 4.432 0.330 RESID 30 (Y): C 176.813 176.813 175.268 1.545 RESID 30 (Y): CA 58.848 58.848 59.891 -1.043 RESID 30 (Y): CB 39.268 39.268 39.461 -0.193 RESID 31 (A): N 121.635 121.635 125.014 -3.379 RESID 31 (A): HA 3.629 3.629 3.839 -0.210 RESID 31 (A): C 178.631 178.631 178.888 -0.257 RESID 31 (A): CA 56.601 56.601 55.324 1.277 RESID 31 (A): CB 18.192 18.192 18.349 -0.157 RESID 31 (A): H 7.979 7.979 8.437 -0.458 RESID 32 (I): N 114.598 114.598 117.573 -2.975 RESID 32 (I): HA 3.626 3.626 3.641 -0.015 RESID 32 (I): C 177.621 177.621 177.621 0.000 RESID 32 (I): CA 64.812 64.812 62.952 1.860 RESID 32 (I): CB 37.519 37.519 36.556 0.963 RESID 32 (I): H 7.775 7.775 8.608 -0.833 RESID 33 (E): N 121.947 121.947 120.742 1.205 RESID 33 (E): HA 4.056 4.056 3.947 0.109 RESID 33 (E): C 179.211 179.211 178.982 0.229 RESID 33 (E): CA 59.043 59.043 59.486 -0.443 RESID 33 (E): CB 29.022 29.022 28.920 0.102 RESID 33 (E): H 7.429 7.429 7.498 -0.069 RESID 34 (L): N 120.735 120.735 118.680 2.055 RESID 34 (L): HA 4.353 4.353 3.839 0.514 RESID 34 (L): CA 58.189 58.189 57.644 0.545 RESID 34 (L): CB 41.123 41.123 41.271 -0.148 RESID 34 (L): H 8.023 8.023 7.412 0.611 RESID 35 (L): N 119.128 119.128 120.424 -1.296 RESID 35 (L): HA 3.988 3.988 3.704 0.284 RESID 35 (L): C 177.882 177.882 178.763 -0.881 RESID 35 (L): CA 58.291 58.291 58.352 -0.061 RESID 35 (L): CB 42.945 42.945 41.687 1.258 RESID 35 (L): H 7.899 7.899 8.101 -0.202 RESID 36 (S): N 113.151 113.151 113.147 0.004 RESID 36 (S): HA 4.135 4.135 4.049 0.086 RESID 36 (S): C 177.882 177.882 177.017 0.865 RESID 36 (S): CA 61.621 61.621 61.571 0.050 RESID 36 (S): CB 63.041 63.041 62.709 0.332 RESID 36 (S): H 8.409 8.409 8.249 0.160 RESID 37 (S): N 117.184 117.184 117.172 0.012 RESID 37 (S): HA 4.351 4.351 4.094 0.257 RESID 37 (S): C 177.383 177.383 176.707 0.676 RESID 37 (S): CA 61.889 61.889 61.589 0.300 RESID 37 (S): CB 63.070 63.070 62.842 0.228 RESID 37 (S): H 8.018 8.018 7.824 0.194 RESID 38 (E): N 123.329 123.329 121.098 2.231 RESID 38 (E): HA 4.252 4.252 4.076 0.176 RESID 38 (E): C 175.840 175.840 179.251 -3.411 RESID 38 (E): CA 59.734 59.734 59.407 0.327 RESID 38 (E): CB 29.438 29.438 29.696 -0.258 RESID 38 (E): H 7.807 7.807 8.036 -0.229 RESID 39 (I): N 118.114 118.114 116.895 1.219 RESID 39 (I): HA 3.597 3.597 3.653 -0.056 RESID 39 (I): C 178.523 178.523 177.475 1.048 RESID 39 (I): CA 66.420 66.420 65.270 1.150 RESID 39 (I): CB 37.395 37.395 37.158 0.237 RESID 39 (I): H 8.243 8.243 8.493 -0.250 RESID 40 (N): N 118.640 118.640 118.112 0.528 RESID 40 (N): HA 4.521 4.521 4.328 0.193 RESID 40 (N): C 178.024 178.024 177.287 0.737 RESID 40 (N): CA 57.435 57.435 56.119 1.316 RESID 40 (N): CB 39.212 39.212 37.858 1.354 RESID 40 (N): H 8.324 8.324 8.074 0.250 RESID 41 (D): N 121.895 121.895 120.278 1.617 RESID 41 (D): HA 4.402 4.402 4.432 -0.030 RESID 41 (D): C 178.499 178.499 177.959 0.540 RESID 41 (D): CA 57.680 57.680 56.755 0.925 RESID 41 (D): CB 40.018 40.018 40.425 -0.407 RESID 41 (D): H 8.465 8.465 7.806 0.659 RESID 42 (I): N 122.044 122.044 119.622 2.422 RESID 42 (I): HA 4.238 4.238 3.850 0.388 RESID 42 (I): C 180.184 180.184 178.086 2.098 RESID 42 (I): CA 64.005 64.005 63.969 0.036 RESID 42 (I): CB 38.722 38.722 38.240 0.482 RESID 42 (I): H 8.071 8.071 7.644 0.427 RESID 43 (E): N 121.312 121.312 118.919 2.393 RESID 43 (E): HA 4.003 4.003 4.090 -0.087 RESID 43 (E): C 179.211 179.211 178.287 0.924 RESID 43 (E): CA 59.853 59.853 59.261 0.592 RESID 43 (E): CB 29.605 29.605 29.897 -0.292 RESID 43 (E): H 8.941 8.941 8.291 0.650 RESID 44 (T): N 107.881 107.881 110.923 -3.042 RESID 44 (T): HA 4.511 4.511 4.473 0.038 RESID 44 (T): C 175.911 175.911 176.270 -0.359 RESID 44 (T): CA 62.939 62.939 62.463 0.476 RESID 44 (T): CB 70.591 70.591 69.820 0.771 RESID 44 (T): H 8.259 8.259 7.998 0.261 RESID 45 (G): N 109.679 109.679 109.744 -0.065 RESID 45 (G): C 174.796 174.796 174.515 0.281 RESID 45 (G): CA 45.861 45.861 45.456 0.405 RESID 45 (G): H 7.828 7.828 7.950 -0.122 RESID 46 (T): N 116.423 116.423 113.161 3.262 RESID 46 (T): HA 4.239 4.239 3.846 0.393 RESID 46 (T): C 174.060 174.060 174.261 -0.201 RESID 46 (T): CA 64.711 64.711 63.193 1.518 RESID 46 (T): CB 68.841 68.841 67.682 1.159 RESID 46 (T): H 8.282 8.282 7.767 0.515 RESID 47 (K): N 119.717 119.717 120.829 -1.112 RESID 47 (K): HA 4.500 4.500 4.110 0.390 RESID 47 (K): C 173.917 173.917 176.291 -2.374 RESID 47 (K): CA 55.089 55.089 56.418 -1.329 RESID 47 (K): CB 35.769 35.769 32.884 2.885 RESID 47 (K): H 7.471 7.471 7.727 -0.256 RESID 48 (N): N 121.245 121.245 119.819 1.426 RESID 48 (N): HA 5.004 5.004 4.912 0.092 RESID 48 (N): C 174.368 174.368 173.512 0.856 RESID 48 (N): CA 52.933 52.933 53.014 -0.081 RESID 48 (N): CB 40.185 40.185 39.931 0.254 RESID 48 (N): H 8.609 8.609 8.519 0.090 RESID 49 (V): N 118.914 118.914 121.381 -2.467 RESID 49 (V): HA 4.554 4.554 4.222 0.332 RESID 49 (V): C 174.511 174.511 174.322 0.189 RESID 49 (V): CA 60.134 60.134 61.477 -1.343 RESID 49 (V): CB 35.853 35.853 33.915 1.938 RESID 49 (V): H 8.157 8.157 8.283 -0.126 RESID 50 (D): N 121.965 121.965 122.659 -0.694 RESID 50 (D): HA 4.675 4.675 4.641 0.034 RESID 50 (D): C 176.695 176.695 177.662 -0.967 RESID 50 (D): CA 54.310 54.310 54.485 -0.175 RESID 50 (D): CB 42.017 42.017 41.978 0.039 RESID 50 (D): H 8.345 8.345 8.444 -0.099 RESID 51 (G): N 109.036 109.036 106.481 2.555 RESID 51 (G): C 176.718 176.718 176.060 0.658 RESID 51 (G): CA 47.940 47.940 47.093 0.847 RESID 51 (G): H 8.924 8.924 8.533 0.391 RESID 52 (T): N 118.002 118.002 118.169 -0.167 RESID 52 (T): HA 4.439 4.439 3.936 0.503 RESID 52 (T): C 176.576 176.576 176.440 0.136 RESID 52 (T): CA 66.336 66.336 67.871 -1.535 RESID 52 (T): CB 68.508 68.508 68.540 -0.032 RESID 52 (T): H 8.402 8.402 7.949 0.453 RESID 53 (T): N 121.770 121.770 116.923 4.847 RESID 53 (T): HA 4.234 4.234 4.146 0.088 RESID 53 (T): C 175.721 175.721 176.152 -0.431 RESID 53 (T): CB 67.655 67.655 68.476 -0.821 RESID 53 (T): H 8.279 8.279 7.849 0.430 RESID 54 (Y): N 120.996 120.996 121.061 -0.065 RESID 54 (Y): HA 3.938 3.938 4.048 -0.110 RESID 54 (Y): CA 61.926 61.926 62.118 -0.192 RESID 54 (Y): CB 38.198 38.198 37.741 0.457 RESID 54 (Y): H 8.338 8.338 8.001 0.337 RESID 55 (K): N 117.094 117.094 118.698 -1.604 RESID 55 (K): HA 3.929 3.929 3.969 -0.040 RESID 55 (K): C 179.828 179.828 178.880 0.948 RESID 55 (K): CA 59.596 59.596 59.263 0.333 RESID 55 (K): CB 32.312 32.312 32.127 0.185 RESID 55 (K): H 8.008 8.008 8.511 -0.503 RESID 56 (K): N 120.091 120.091 119.419 0.672 RESID 56 (K): HA 4.087 4.087 4.028 0.059 RESID 56 (K): C 179.425 179.425 179.282 0.143 RESID 56 (K): CA 59.912 59.912 59.635 0.277 RESID 56 (K): CB 32.549 32.549 32.254 0.295 RESID 56 (K): H 7.973 7.973 8.079 -0.106 RESID 57 (L): N 121.220 121.220 116.767 4.453 RESID 57 (L): HA 3.934 3.934 4.446 -0.512 RESID 57 (L): C 178.451 178.451 178.699 -0.248 RESID 57 (L): CA 58.533 58.533 57.850 0.683 RESID 57 (L): CB 40.251 40.251 41.628 -1.377 RESID 57 (L): H 8.351 8.351 7.967 0.384 RESID 58 (V): N 119.598 119.598 120.280 -0.682 RESID 58 (V): HA 3.618 3.618 4.056 -0.438 RESID 58 (V): C 178.143 178.143 177.429 0.714 RESID 58 (V): CA 67.175 67.175 65.878 1.297 RESID 58 (V): CB 31.604 31.604 31.781 -0.177 RESID 58 (V): H 8.168 8.168 8.704 -0.536 RESID 59 (T): N 116.109 116.109 116.701 -0.592 RESID 59 (T): HA 4.342 4.342 4.049 0.293 RESID 59 (T): C 176.908 176.908 176.635 0.273 RESID 59 (T): CA 67.089 67.089 65.909 1.180 RESID 59 (T): CB 69.008 69.008 68.765 0.243 RESID 59 (T): H 8.039 8.039 8.265 -0.227 RESID 60 (L): N 123.250 123.250 122.098 1.152 RESID 60 (L): HA 4.197 4.197 3.987 0.210 RESID 60 (L): C 177.739 177.739 178.142 -0.403 RESID 60 (L): CA 58.495 58.495 58.799 -0.304 RESID 60 (L): CB 42.383 42.383 40.945 1.438 RESID 60 (L): H 7.983 7.983 8.014 -0.031 RESID 61 (Y): N 120.339 120.339 118.380 1.959 RESID 61 (Y): HA 4.285 4.285 4.236 0.049 RESID 61 (Y): C 177.478 177.478 177.818 -0.340 RESID 61 (Y): CA 61.429 61.429 60.737 0.692 RESID 61 (Y): CB 38.685 38.685 37.653 1.032 RESID 61 (Y): H 8.715 8.715 7.830 0.885 RESID 62 (D): N 119.058 119.058 119.966 -0.908 RESID 62 (D): HA 4.241 4.241 4.181 0.060 RESID 62 (D): C 178.428 178.428 177.880 0.548 RESID 62 (D): CA 57.563 57.563 56.597 0.966 RESID 62 (D): CB 40.185 40.185 40.574 -0.389 RESID 62 (D): H 8.509 8.509 7.634 0.875 RESID 63 (R): N 119.499 119.499 116.749 2.750 RESID 63 (R): HA 4.101 4.101 4.400 -0.299 RESID 63 (R): C 178.428 178.428 177.402 1.026 RESID 63 (R): CA 59.472 59.472 57.222 2.250 RESID 63 (R): CB 29.855 29.855 31.898 -2.043 RESID 63 (R): H 7.903 7.903 7.758 0.145 RESID 64 (F): N 116.539 116.539 122.780 -6.241 RESID 64 (F): HA 4.386 4.386 4.416 -0.030 RESID 64 (F): C 177.336 177.336 177.004 0.332 RESID 64 (F): CA 60.517 60.517 61.484 -0.967 RESID 64 (F): CB 39.768 39.768 39.296 0.472 RESID 64 (F): H 8.026 8.026 8.931 -0.905 RESID 65 (R): N 118.054 118.054 117.654 0.400 RESID 65 (R): HA 4.082 4.082 3.944 0.138 RESID 65 (R): C 176.742 176.742 177.776 -1.034 RESID 65 (R): CA 57.845 57.845 57.936 -0.091 RESID 65 (R): CB 30.438 30.438 30.048 0.390 RESID 65 (R): H 7.881 7.881 7.890 -0.009 RESID 66 (F): N 118.576 118.576 117.309 1.267 RESID 66 (F): HA 4.814 4.814 4.593 0.221 RESID 66 (F): C 175.793 175.793 177.339 -1.546 RESID 66 (F): CA 57.294 57.294 59.875 -2.581 RESID 66 (F): CB 39.601 39.601 39.247 0.354 RESID 66 (F): H 8.036 8.036 7.639 0.397 RESID 67 (E): N 121.344 121.344 117.785 3.559 RESID 67 (E): HA 4.331 4.331 4.411 -0.080 RESID 67 (E): C 175.199 175.199 177.074 -1.875 RESID 67 (E): CA 56.906 56.906 56.894 0.012 RESID 67 (E): CB 30.271 30.271 31.026 -0.755 RESID 67 (E): H 8.102 8.102 8.042 0.060 N HA C CA CB H RESID 4 (M): 1.455 -0.336 0.957 1.824 -2.501 -0.100 RESID 5 (R): 3.108 -0.272 1.482 1.226 -2.190 0.026 RESID 6 (M): 0.257 -0.150 0.235 1.576 0.279 -0.160 RESID 7 (S): 1.394 0.467 1.193 -2.282 1.504 -0.012 RESID 8 (L): 5.445 -0.369 2.743 1.405 -1.125 0.565 RESID 9 (I): 1.111 -0.099 0.163 1.484 -0.840 -0.332 RESID 10 (G): 4.410 ----- 0.154 0.443 ----- 0.120 RESID 11 (E): -0.279 -0.180 0.406 0.900 -1.667 -0.263 RESID 12 (R): 2.780 0.184 0.185 -0.495 4.319 -0.071 RESID 13 (F): -0.156 0.732 -1.059 -1.834 1.735 0.538 RESID 14 (T): -0.298 1.208 -1.166 -5.616 2.381 0.999 RESID 15 (E): 3.377 -0.258 0.752 2.325 -0.140 0.381 RESID 16 (E): 0.404 -0.694 2.257 3.841 -0.262 0.360 RESID 17 (E): 0.673 -0.325 0.683 1.732 0.290 0.221 RESID 18 (Q): -0.977 -0.278 -0.006 1.369 1.412 0.042 RESID 19 (K): -3.689 -0.114 0.247 -2.475 0.573 0.369 RESID 20 (L): 1.696 -0.096 0.026 1.941 1.856 -0.087 RESID 21 (L): -3.820 -0.107 0.301 -2.168 1.238 -0.455 RESID 22 (L): -1.099 -0.099 -0.202 0.089 0.405 0.306 RESID 23 (N): -1.180 -0.034 -0.529 0.675 0.302 0.058 RESID 24 (I): 2.423 -0.309 ----- 1.456 0.119 0.013 RESID 25 (L): -0.784 0.071 ----- 0.106 -4.403 0.428 RESID 26 (I): ----- 1.137 -1.642 -9.828 1.327 ----- RESID 27 (N): 6.545 -0.068 1.485 0.761 1.698 0.168 RESID 28 (H): -9.431 -0.131 ----- -1.758 ----- -0.048 RESID 30 (Y): ----- 0.330 1.545 -1.043 -0.193 ----- RESID 31 (A): -3.379 -0.210 -0.257 1.277 -0.157 -0.458 RESID 32 (I): -2.975 -0.015 0.000 1.860 0.963 -0.833 RESID 33 (E): 1.205 0.109 0.229 -0.443 0.102 -0.069 RESID 34 (L): 2.055 0.514 ----- 0.545 -0.148 0.611 RESID 35 (L): -1.296 0.284 -0.881 -0.061 1.258 -0.202 RESID 36 (S): 0.004 0.086 0.865 0.050 0.332 0.160 RESID 37 (S): 0.012 0.257 0.676 0.300 0.228 0.194 RESID 38 (E): 2.231 0.176 -3.411 0.327 -0.258 -0.229 RESID 39 (I): 1.219 -0.056 1.048 1.150 0.237 -0.250 RESID 40 (N): 0.528 0.193 0.737 1.316 1.354 0.250 RESID 41 (D): 1.617 -0.030 0.540 0.925 -0.407 0.659 RESID 42 (I): 2.422 0.388 2.098 0.036 0.482 0.427 RESID 43 (E): 2.393 -0.087 0.924 0.592 -0.292 0.650 RESID 44 (T): -3.042 0.038 -0.359 0.476 0.771 0.261 RESID 45 (G): -0.065 ----- 0.281 0.405 ----- -0.122 RESID 46 (T): 3.262 0.393 -0.201 1.518 1.159 0.515 RESID 47 (K): -1.112 0.390 -2.374 -1.329 2.885 -0.256 RESID 48 (N): 1.426 0.092 0.856 -0.081 0.254 0.090 RESID 49 (V): -2.467 0.332 0.189 -1.343 1.938 -0.126 RESID 50 (D): -0.694 0.034 -0.967 -0.175 0.039 -0.099 RESID 51 (G): 2.555 ----- 0.658 0.847 ----- 0.391 RESID 52 (T): -0.167 0.503 0.136 -1.535 -0.032 0.453 RESID 53 (T): 4.847 0.088 -0.431 ----- -0.821 0.430 RESID 54 (Y): -0.065 -0.110 ----- -0.192 0.457 0.337 RESID 55 (K): -1.604 -0.040 0.948 0.333 0.185 -0.503 RESID 56 (K): 0.672 0.059 0.143 0.277 0.295 -0.106 RESID 57 (L): 4.453 -0.512 -0.248 0.683 -1.377 0.384 RESID 58 (V): -0.682 -0.438 0.714 1.297 -0.177 -0.536 RESID 59 (T): -0.592 0.293 0.273 1.180 0.243 -0.227 RESID 60 (L): 1.152 0.210 -0.403 -0.304 1.438 -0.031 RESID 61 (Y): 1.959 0.049 -0.340 0.692 1.032 0.885 RESID 62 (D): -0.908 0.060 0.548 0.966 -0.389 0.875 RESID 63 (R): 2.750 -0.299 1.026 2.250 -2.043 0.145 RESID 64 (F): -6.241 -0.030 0.332 -0.967 0.472 -0.905 RESID 65 (R): 0.400 0.138 -1.034 -0.091 0.390 -0.009 RESID 66 (F): 1.267 0.221 -1.546 -2.581 0.354 0.397 RESID 67 (E): 3.559 -0.080 -1.875 0.012 -0.755 0.060 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 61 Average Difference: -0.493 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 66 Average Difference: -0.066 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 59 Average Difference: -0.172 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.931 ppm Count: 63 Average Difference: -0.110 +/- 1.943 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 60 Average Difference: -0.244 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 61 Average Difference: -0.103 +/- 0.391 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.736 -0.129 RESID 3 (H): C 175.119 175.119 173.654 1.465 RESID 3 (H): CA 56.519 56.519 54.583 1.936 RESID 3 (H): CB 30.438 30.438 29.703 0.735 RESID 4 (M): N 121.890 121.890 121.120 0.770 RESID 4 (M): HA 4.476 4.476 4.355 0.121 RESID 4 (M): C 175.983 175.983 176.727 -0.744 RESID 4 (M): CA 56.072 56.072 54.849 1.223 RESID 4 (M): CB 32.937 32.937 31.722 1.215 RESID 4 (M): H 8.432 8.432 7.962 0.470 RESID 5 (R): N 122.679 122.679 123.856 -1.177 RESID 5 (R): HA 4.366 4.366 4.294 0.072 RESID 5 (R): C 176.386 176.386 176.721 -0.335 RESID 5 (R): CA 56.685 56.685 56.861 -0.176 RESID 5 (R): CB 30.854 30.854 31.231 -0.377 RESID 5 (R): H 8.480 8.480 8.147 0.333 RESID 6 (M): N 121.708 121.708 121.379 0.329 RESID 6 (M): HA 4.510 4.510 4.644 -0.134 RESID 6 (M): C 176.339 176.339 175.943 0.396 RESID 6 (M): CA 56.095 56.095 54.585 1.510 RESID 6 (M): CB 32.854 32.854 32.031 0.823 RESID 6 (M): H 8.529 8.529 8.631 -0.102 RESID 7 (S): N 116.474 116.474 115.047 1.427 RESID 7 (S): HA 4.600 4.600 4.112 0.488 RESID 7 (S): C 174.629 174.629 173.416 1.213 RESID 7 (S): CA 58.595 58.595 61.256 -2.661 RESID 7 (S): CB 64.101 64.101 62.254 1.847 RESID 7 (S): H 8.351 8.351 8.350 0.001 RESID 8 (L): N 123.790 123.790 121.088 2.702 RESID 8 (L): HA 4.441 4.441 4.669 -0.228 RESID 8 (L): C 178.072 178.072 176.126 1.946 RESID 8 (L): CA 55.504 55.504 54.052 1.452 RESID 8 (L): CB 42.156 42.156 42.566 -0.410 RESID 8 (L): H 8.416 8.416 7.864 0.552 RESID 9 (I): N 120.390 120.390 121.568 -1.178 RESID 9 (I): HA 4.042 4.042 3.995 0.047 RESID 9 (I): C 177.051 177.051 176.733 0.318 RESID 9 (I): CA 63.255 63.255 62.190 1.065 RESID 9 (I): CB 38.102 38.102 38.628 -0.526 RESID 9 (I): H 8.128 8.128 8.481 -0.353 RESID 10 (G): N 109.855 109.855 105.814 4.041 RESID 10 (G): C 174.748 174.748 174.544 0.204 RESID 10 (G): CA 46.080 46.080 45.213 0.867 RESID 10 (G): H 8.480 8.480 8.441 0.039 RESID 11 (E): N 118.723 118.723 118.943 -0.220 RESID 11 (E): HA 4.279 4.279 4.445 -0.166 RESID 11 (E): C 176.742 176.742 176.347 0.395 RESID 11 (E): CA 56.762 56.762 55.861 0.901 RESID 11 (E): CB 30.188 30.188 31.844 -1.656 RESID 11 (E): H 7.888 7.888 8.147 -0.259 RESID 12 (R): N 118.996 118.996 116.200 2.796 RESID 12 (R): HA 4.291 4.291 4.106 0.185 RESID 12 (R): C 175.603 175.603 175.413 0.190 RESID 12 (R): CA 56.512 56.512 56.995 -0.482 RESID 12 (R): CB 31.604 31.604 27.274 4.330 RESID 12 (R): H 7.888 7.888 7.961 -0.073 RESID 13 (F): N 118.509 118.509 118.840 -0.331 RESID 13 (F): HA 5.227 5.227 4.510 0.717 RESID 13 (F): C 176.790 176.790 177.804 -1.014 RESID 13 (F): CA 56.622 56.622 58.156 -1.534 RESID 13 (F): CB 41.655 41.655 39.944 1.711 RESID 13 (F): H 8.098 8.098 7.686 0.412 RESID 14 (T): N 116.065 116.065 116.067 -0.002 RESID 14 (T): HA 4.963 4.963 3.720 1.243 RESID 14 (T): C 175.626 175.626 176.711 -1.085 RESID 14 (T): CA 61.214 61.214 66.462 -5.248 RESID 14 (T): CB 71.198 71.198 68.775 2.423 RESID 14 (T): H 9.560 9.560 8.513 1.047 RESID 15 (E): N 122.039 122.039 119.078 2.961 RESID 15 (E): HA 4.034 4.034 4.295 -0.261 RESID 15 (E): C 178.903 178.903 177.794 1.109 RESID 15 (E): CA 60.868 60.868 58.506 2.362 RESID 15 (E): CB 29.272 29.272 29.698 -0.426 RESID 15 (E): H 9.204 9.204 8.671 0.533 RESID 16 (E): N 118.330 118.330 117.658 0.672 RESID 16 (E): HA 4.053 4.053 4.678 -0.625 RESID 16 (E): C 179.496 179.496 177.083 2.413 RESID 16 (E): CA 59.928 59.928 56.228 3.700 RESID 16 (E): CB 29.772 29.772 29.961 -0.189 RESID 16 (E): H 8.530 8.530 8.098 0.432 RESID 17 (E): N 120.584 120.584 119.944 0.640 RESID 17 (E): HA 3.866 3.866 4.192 -0.326 RESID 17 (E): C 178.333 178.333 177.617 0.716 RESID 17 (E): CA 59.844 59.844 58.157 1.687 RESID 17 (E): CB 29.772 29.772 29.496 0.276 RESID 17 (E): H 7.837 7.837 7.622 0.215 RESID 18 (Q): N 117.442 117.442 118.689 -1.247 RESID 18 (Q): HA 3.655 3.655 3.983 -0.328 RESID 18 (Q): C 177.716 177.716 177.991 -0.275 RESID 18 (Q): CA 60.178 60.178 58.492 1.686 RESID 18 (Q): CB 28.855 28.855 27.465 1.390 RESID 18 (Q): H 8.668 8.668 8.467 0.201 RESID 19 (K): N 117.910 117.910 121.839 -3.929 RESID 19 (K): HA 3.984 3.984 4.091 -0.107 RESID 19 (K): C 178.808 178.808 178.555 0.253 RESID 19 (K): CA 56.256 56.256 58.717 -2.461 RESID 19 (K): CB 32.132 32.132 31.562 0.570 RESID 19 (K): H 7.962 7.962 7.546 0.416 RESID 20 (L): N 120.585 120.585 119.861 0.724 RESID 20 (L): HA 4.135 4.135 4.228 -0.093 RESID 20 (L): C 179.282 179.282 179.401 -0.119 RESID 20 (L): CA 58.595 58.595 57.138 1.457 RESID 20 (L): CB 42.184 42.184 40.513 1.671 RESID 20 (L): H 7.837 7.837 8.021 -0.184 RESID 21 (L): N 117.443 117.443 121.192 -3.749 RESID 21 (L): HA 3.831 3.831 3.939 -0.108 RESID 21 (L): C 178.594 178.594 178.599 -0.005 RESID 21 (L): CA 56.298 56.298 58.387 -2.089 RESID 21 (L): CB 42.388 42.388 40.931 1.457 RESID 21 (L): H 7.916 7.916 8.397 -0.481 RESID 22 (L): N 118.607 118.607 120.012 -1.405 RESID 22 (L): HA 3.880 3.880 4.023 -0.143 RESID 22 (L): C 178.119 178.119 178.242 -0.123 RESID 22 (L): CA 58.181 58.181 57.809 0.372 RESID 22 (L): CB 41.948 41.948 41.731 0.217 RESID 22 (L): H 8.402 8.402 7.984 0.418 RESID 23 (N): N 116.295 116.295 117.936 -1.641 RESID 23 (N): HA 4.429 4.429 4.515 -0.086 RESID 23 (N): C 177.811 177.811 178.303 -0.492 RESID 23 (N): CA 56.735 56.735 56.132 0.603 RESID 23 (N): CB 38.685 38.685 38.527 0.158 RESID 23 (N): H 8.203 8.203 8.139 0.064 RESID 24 (I): N 118.220 118.220 115.834 2.386 RESID 24 (I): HA 3.956 3.956 3.942 0.014 RESID 24 (I): CA 64.896 64.896 63.460 1.436 RESID 24 (I): CB 38.326 38.326 37.807 0.519 RESID 24 (I): H 7.686 7.686 8.111 -0.425 RESID 25 (L): N 119.933 119.933 120.434 -0.501 RESID 25 (L): HA 4.165 4.165 4.158 0.007 RESID 25 (L): CA 57.264 57.264 56.793 0.471 RESID 25 (L): CB 38.198 38.198 42.991 -4.793 RESID 25 (L): H 8.036 8.036 7.616 0.420 RESID 26 (I): HA 4.859 4.859 4.128 0.731 RESID 26 (I): C 175.243 175.243 175.804 -0.561 RESID 26 (I): CA 53.902 53.902 60.820 -6.918 RESID 26 (I): CB 39.352 39.352 38.699 0.653 RESID 27 (N): N 120.911 120.911 117.652 3.259 RESID 27 (N): HA 4.658 4.658 4.515 0.143 RESID 27 (N): C 176.874 176.874 175.079 1.795 RESID 27 (N): CA 54.463 54.463 54.664 -0.201 RESID 27 (N): CB 41.474 41.474 38.702 2.772 RESID 27 (N): H 8.299 8.299 8.419 -0.120 RESID 28 (H): N 109.473 109.473 117.134 -7.661 RESID 28 (H): HA 4.663 4.663 4.693 -0.030 RESID 28 (H): CA 54.408 54.408 55.269 -0.861 RESID 28 (H): H 8.412 8.412 7.690 0.722 RESID 30 (Y): HA 4.762 4.762 4.359 0.403 RESID 30 (Y): C 176.813 176.813 176.906 -0.093 RESID 30 (Y): CA 58.848 58.848 61.201 -2.353 RESID 30 (Y): CB 39.268 39.268 38.561 0.707 RESID 31 (A): N 121.635 121.635 122.665 -1.030 RESID 31 (A): HA 3.629 3.629 3.759 -0.130 RESID 31 (A): C 178.631 178.631 179.093 -0.462 RESID 31 (A): CA 56.601 56.601 54.924 1.677 RESID 31 (A): CB 18.192 18.192 18.141 0.051 RESID 31 (A): H 7.979 7.979 8.353 -0.374 RESID 32 (I): N 114.598 114.598 118.456 -3.858 RESID 32 (I): HA 3.626 3.626 3.494 0.132 RESID 32 (I): C 177.621 177.621 177.651 -0.030 RESID 32 (I): CA 64.812 64.812 63.925 0.887 RESID 32 (I): CB 37.519 37.519 37.472 0.047 RESID 32 (I): H 7.775 7.775 7.659 0.116 RESID 33 (E): N 121.947 121.947 120.131 1.816 RESID 33 (E): HA 4.056 4.056 3.923 0.133 RESID 33 (E): C 179.211 179.211 179.304 -0.093 RESID 33 (E): CA 59.043 59.043 59.543 -0.500 RESID 33 (E): CB 29.022 29.022 29.265 -0.243 RESID 33 (E): H 7.429 7.429 7.701 -0.272 RESID 34 (L): N 120.735 120.735 119.078 1.657 RESID 34 (L): HA 4.353 4.353 3.884 0.469 RESID 34 (L): CA 58.189 58.189 57.593 0.596 RESID 34 (L): CB 41.123 41.123 41.080 0.043 RESID 34 (L): H 8.023 8.023 7.546 0.477 RESID 35 (L): N 119.128 119.128 120.521 -1.393 RESID 35 (L): HA 3.988 3.988 3.769 0.219 RESID 35 (L): C 177.882 177.882 178.746 -0.864 RESID 35 (L): CA 58.291 58.291 58.186 0.105 RESID 35 (L): CB 42.945 42.945 41.261 1.684 RESID 35 (L): H 7.899 7.899 8.062 -0.163 RESID 36 (S): N 113.151 113.151 112.967 0.184 RESID 36 (S): HA 4.135 4.135 4.027 0.108 RESID 36 (S): C 177.882 177.882 176.874 1.008 RESID 36 (S): CA 61.621 61.621 62.093 -0.472 RESID 36 (S): CB 63.041 63.041 62.697 0.344 RESID 36 (S): H 8.409 8.409 8.011 0.398 RESID 37 (S): N 117.184 117.184 117.191 -0.007 RESID 37 (S): HA 4.351 4.351 4.105 0.246 RESID 37 (S): C 177.383 177.383 176.735 0.648 RESID 37 (S): CA 61.889 61.889 61.619 0.270 RESID 37 (S): CB 63.070 63.070 62.996 0.074 RESID 37 (S): H 8.018 8.018 7.801 0.217 RESID 38 (E): N 123.329 123.329 120.995 2.334 RESID 38 (E): HA 4.252 4.252 4.059 0.193 RESID 38 (E): C 175.840 175.840 179.235 -3.395 RESID 38 (E): CA 59.734 59.734 59.414 0.320 RESID 38 (E): CB 29.438 29.438 29.657 -0.220 RESID 38 (E): H 7.807 7.807 8.118 -0.311 RESID 39 (I): N 118.114 118.114 116.848 1.266 RESID 39 (I): HA 3.597 3.597 3.646 -0.049 RESID 39 (I): C 178.523 178.523 177.532 0.991 RESID 39 (I): CA 66.420 66.420 65.309 1.111 RESID 39 (I): CB 37.395 37.395 37.160 0.235 RESID 39 (I): H 8.243 8.243 8.407 -0.164 RESID 40 (N): N 118.640 118.640 118.174 0.466 RESID 40 (N): HA 4.521 4.521 4.321 0.200 RESID 40 (N): C 178.024 178.024 177.280 0.744 RESID 40 (N): CA 57.435 57.435 56.191 1.244 RESID 40 (N): CB 39.212 39.212 37.900 1.312 RESID 40 (N): H 8.324 8.324 8.081 0.243 RESID 41 (D): N 121.895 121.895 120.489 1.406 RESID 41 (D): HA 4.402 4.402 4.484 -0.082 RESID 41 (D): C 178.499 178.499 178.003 0.496 RESID 41 (D): CA 57.680 57.680 56.669 1.011 RESID 41 (D): CB 40.018 40.018 40.608 -0.590 RESID 41 (D): H 8.465 8.465 7.926 0.539 RESID 42 (I): N 122.044 122.044 120.038 2.006 RESID 42 (I): HA 4.238 4.238 3.886 0.352 RESID 42 (I): C 180.184 180.184 177.963 2.221 RESID 42 (I): CA 64.005 64.005 63.884 0.121 RESID 42 (I): CB 38.722 38.722 38.288 0.434 RESID 42 (I): H 8.071 8.071 7.685 0.386 RESID 43 (E): N 121.312 121.312 119.329 1.983 RESID 43 (E): HA 4.003 4.003 4.094 -0.091 RESID 43 (E): C 179.211 179.211 178.310 0.901 RESID 43 (E): CA 59.853 59.853 59.358 0.495 RESID 43 (E): CB 29.605 29.605 29.855 -0.250 RESID 43 (E): H 8.941 8.941 8.304 0.637 RESID 44 (T): N 107.881 107.881 111.158 -3.277 RESID 44 (T): HA 4.511 4.511 4.491 0.020 RESID 44 (T): C 175.911 175.911 175.592 0.319 RESID 44 (T): CA 62.939 62.939 62.406 0.533 RESID 44 (T): CB 70.591 70.591 70.041 0.550 RESID 44 (T): H 8.259 8.259 8.079 0.180 RESID 45 (G): N 109.679 109.679 109.429 0.250 RESID 45 (G): C 174.796 174.796 174.620 0.176 RESID 45 (G): CA 45.861 45.861 45.485 0.376 RESID 45 (G): H 7.828 7.828 8.074 -0.246 RESID 46 (T): N 116.423 116.423 112.984 3.439 RESID 46 (T): HA 4.239 4.239 4.047 0.192 RESID 46 (T): C 174.060 174.060 174.406 -0.346 RESID 46 (T): CA 64.711 64.711 63.072 1.639 RESID 46 (T): CB 68.841 68.841 66.643 2.198 RESID 46 (T): H 8.282 8.282 7.585 0.697 RESID 47 (K): N 119.717 119.717 121.725 -2.008 RESID 47 (K): HA 4.500 4.500 4.100 0.400 RESID 47 (K): C 173.917 173.917 176.387 -2.470 RESID 47 (K): CA 55.089 55.089 56.435 -1.346 RESID 47 (K): CB 35.769 35.769 32.836 2.933 RESID 47 (K): H 7.471 7.471 7.911 -0.440 RESID 48 (N): N 121.245 121.245 120.184 1.061 RESID 48 (N): HA 5.004 5.004 4.921 0.083 RESID 48 (N): C 174.368 174.368 173.538 0.830 RESID 48 (N): CA 52.933 52.933 52.971 -0.038 RESID 48 (N): CB 40.185 40.185 39.874 0.311 RESID 48 (N): H 8.609 8.609 8.523 0.086 RESID 49 (V): N 118.914 118.914 121.144 -2.230 RESID 49 (V): HA 4.554 4.554 4.263 0.291 RESID 49 (V): C 174.511 174.511 174.602 -0.091 RESID 49 (V): CA 60.134 60.134 61.147 -1.013 RESID 49 (V): CB 35.853 35.853 33.980 1.873 RESID 49 (V): H 8.157 8.157 8.379 -0.222 RESID 50 (D): N 121.965 121.965 122.797 -0.832 RESID 50 (D): HA 4.675 4.675 4.590 0.085 RESID 50 (D): C 176.695 176.695 177.464 -0.769 RESID 50 (D): CA 54.310 54.310 55.052 -0.742 RESID 50 (D): CB 42.017 42.017 41.818 0.199 RESID 50 (D): H 8.345 8.345 8.466 -0.121 RESID 51 (G): N 109.036 109.036 106.702 2.334 RESID 51 (G): C 176.718 176.718 176.160 0.558 RESID 51 (G): CA 47.940 47.940 47.118 0.822 RESID 51 (G): H 8.924 8.924 8.592 0.332 RESID 52 (T): N 118.002 118.002 118.301 -0.299 RESID 52 (T): HA 4.439 4.439 3.924 0.515 RESID 52 (T): C 176.576 176.576 176.461 0.115 RESID 52 (T): CA 66.336 66.336 67.885 -1.549 RESID 52 (T): CB 68.508 68.508 68.494 0.014 RESID 52 (T): H 8.402 8.402 8.052 0.350 RESID 53 (T): N 121.770 121.770 117.060 4.710 RESID 53 (T): HA 4.234 4.234 4.047 0.187 RESID 53 (T): C 175.721 175.721 176.162 -0.441 RESID 53 (T): CB 67.655 67.655 68.675 -1.020 RESID 53 (T): H 8.279 8.279 7.783 0.496 RESID 54 (Y): N 120.996 120.996 120.594 0.402 RESID 54 (Y): HA 3.938 3.938 4.058 -0.120 RESID 54 (Y): CA 61.926 61.926 61.829 0.097 RESID 54 (Y): CB 38.198 38.198 37.914 0.284 RESID 54 (Y): H 8.338 8.338 8.038 0.300 RESID 55 (K): N 117.094 117.094 119.142 -2.048 RESID 55 (K): HA 3.929 3.929 3.998 -0.069 RESID 55 (K): C 179.828 179.828 178.963 0.865 RESID 55 (K): CA 59.596 59.596 59.148 0.448 RESID 55 (K): CB 32.312 32.312 32.041 0.271 RESID 55 (K): H 8.008 8.008 8.559 -0.551 RESID 56 (K): N 120.091 120.091 119.476 0.615 RESID 56 (K): HA 4.087 4.087 4.013 0.074 RESID 56 (K): C 179.425 179.425 179.240 0.185 RESID 56 (K): CA 59.912 59.912 59.845 0.067 RESID 56 (K): CB 32.549 32.549 32.313 0.236 RESID 56 (K): H 7.973 7.973 8.125 -0.152 RESID 57 (L): N 121.220 121.220 116.488 4.732 RESID 57 (L): HA 3.934 3.934 4.441 -0.507 RESID 57 (L): C 178.451 178.451 178.738 -0.287 RESID 57 (L): CA 58.533 58.533 57.739 0.794 RESID 57 (L): CB 40.251 40.251 41.651 -1.399 RESID 57 (L): H 8.351 8.351 7.851 0.500 RESID 58 (V): N 119.598 119.598 120.120 -0.522 RESID 58 (V): HA 3.618 3.618 4.136 -0.518 RESID 58 (V): C 178.143 178.143 177.376 0.767 RESID 58 (V): CA 67.175 67.175 65.534 1.641 RESID 58 (V): CB 31.604 31.604 31.913 -0.309 RESID 58 (V): H 8.168 8.168 8.679 -0.511 RESID 59 (T): N 116.109 116.109 117.039 -0.930 RESID 59 (T): HA 4.342 4.342 4.354 -0.012 RESID 59 (T): C 176.908 176.908 176.834 0.074 RESID 59 (T): CA 67.089 67.089 64.996 2.093 RESID 59 (T): CB 69.008 69.008 68.577 0.431 RESID 59 (T): H 8.039 8.039 8.393 -0.354 RESID 60 (L): N 123.250 123.250 122.372 0.878 RESID 60 (L): HA 4.197 4.197 3.999 0.198 RESID 60 (L): C 177.739 177.739 178.194 -0.455 RESID 60 (L): CA 58.495 58.495 59.209 -0.714 RESID 60 (L): CB 42.383 42.383 40.839 1.544 RESID 60 (L): H 7.983 7.983 8.005 -0.022 RESID 61 (Y): N 120.339 120.339 118.248 2.091 RESID 61 (Y): HA 4.285 4.285 4.332 -0.047 RESID 61 (Y): C 177.478 177.478 178.075 -0.597 RESID 61 (Y): CA 61.429 61.429 60.896 0.533 RESID 61 (Y): CB 38.685 38.685 37.928 0.757 RESID 61 (Y): H 8.715 8.715 7.755 0.960 RESID 62 (D): N 119.058 119.058 120.566 -1.508 RESID 62 (D): HA 4.241 4.241 4.333 -0.092 RESID 62 (D): C 178.428 178.428 177.869 0.559 RESID 62 (D): CA 57.563 57.563 56.990 0.573 RESID 62 (D): CB 40.185 40.185 40.251 -0.066 RESID 62 (D): H 8.509 8.509 8.142 0.367 RESID 63 (R): N 119.499 119.499 116.503 2.996 RESID 63 (R): HA 4.101 4.101 4.538 -0.437 RESID 63 (R): C 178.428 178.428 177.059 1.369 RESID 63 (R): CA 59.472 59.472 56.868 2.604 RESID 63 (R): CB 29.855 29.855 32.446 -2.591 RESID 63 (R): H 7.903 7.903 7.871 0.032 RESID 64 (F): N 116.539 116.539 121.863 -5.324 RESID 64 (F): HA 4.386 4.386 4.278 0.108 RESID 64 (F): C 177.336 177.336 176.993 0.343 RESID 64 (F): CA 60.517 60.517 61.796 -1.279 RESID 64 (F): CB 39.768 39.768 39.382 0.386 RESID 64 (F): H 8.026 8.026 9.089 -1.063 RESID 65 (R): N 118.054 118.054 117.901 0.153 RESID 65 (R): HA 4.082 4.082 3.851 0.231 RESID 65 (R): C 176.742 176.742 177.760 -1.018 RESID 65 (R): CA 57.845 57.845 58.173 -0.328 RESID 65 (R): CB 30.438 30.438 30.277 0.161 RESID 65 (R): H 7.881 7.881 7.828 0.053 RESID 66 (F): N 118.576 118.576 117.249 1.327 RESID 66 (F): HA 4.814 4.814 4.532 0.282 RESID 66 (F): C 175.793 175.793 177.394 -1.601 RESID 66 (F): CA 57.294 57.294 60.159 -2.865 RESID 66 (F): CB 39.601 39.601 39.248 0.353 RESID 66 (F): H 8.036 8.036 7.687 0.349 RESID 67 (E): N 121.344 121.344 116.847 4.497 RESID 67 (E): HA 4.331 4.331 4.456 -0.125 RESID 67 (E): C 175.199 175.199 176.903 -1.704 RESID 67 (E): CA 56.906 56.906 57.041 -0.136 RESID 67 (E): CB 30.271 30.271 31.776 -1.505 RESID 67 (E): H 8.102 8.102 8.137 -0.035 N HA C CA CB H RESID 4 (M): 0.770 0.121 -0.744 1.223 1.215 0.470 RESID 5 (R): -1.177 0.072 -0.335 -0.176 -0.377 0.333 RESID 6 (M): 0.329 -0.134 0.396 1.510 0.823 -0.102 RESID 7 (S): 1.427 0.488 1.213 -2.661 1.847 0.001 RESID 8 (L): 2.702 -0.228 1.946 1.452 -0.410 0.552 RESID 9 (I): -1.178 0.047 0.318 1.065 -0.526 -0.353 RESID 10 (G): 4.041 ----- 0.204 0.867 ----- 0.039 RESID 11 (E): -0.220 -0.166 0.395 0.901 -1.656 -0.259 RESID 12 (R): 2.796 0.185 0.190 -0.482 4.330 -0.073 RESID 13 (F): -0.331 0.717 -1.014 -1.534 1.711 0.412 RESID 14 (T): -0.002 1.243 -1.085 -5.248 2.423 1.047 RESID 15 (E): 2.961 -0.261 1.109 2.362 -0.426 0.533 RESID 16 (E): 0.672 -0.625 2.413 3.700 -0.189 0.432 RESID 17 (E): 0.640 -0.326 0.716 1.687 0.276 0.215 RESID 18 (Q): -1.247 -0.328 -0.275 1.686 1.390 0.201 RESID 19 (K): -3.929 -0.107 0.253 -2.461 0.570 0.416 RESID 20 (L): 0.724 -0.093 -0.119 1.457 1.671 -0.184 RESID 21 (L): -3.749 -0.108 -0.005 -2.089 1.457 -0.481 RESID 22 (L): -1.405 -0.143 -0.123 0.372 0.217 0.418 RESID 23 (N): -1.641 -0.086 -0.492 0.603 0.158 0.064 RESID 24 (I): 2.386 0.014 ----- 1.436 0.519 -0.425 RESID 25 (L): -0.501 0.007 ----- 0.471 -4.793 0.420 RESID 26 (I): ----- 0.731 -0.561 -6.918 0.653 ----- RESID 27 (N): 3.259 0.143 1.795 -0.201 2.772 -0.120 RESID 28 (H): -7.661 -0.030 ----- -0.861 ----- 0.722 RESID 30 (Y): ----- 0.403 -0.093 -2.353 0.707 ----- RESID 31 (A): -1.030 -0.130 -0.462 1.677 0.051 -0.374 RESID 32 (I): -3.858 0.132 -0.030 0.887 0.047 0.116 RESID 33 (E): 1.816 0.133 -0.093 -0.500 -0.243 -0.272 RESID 34 (L): 1.657 0.469 ----- 0.596 0.043 0.477 RESID 35 (L): -1.393 0.219 -0.864 0.105 1.684 -0.163 RESID 36 (S): 0.184 0.108 1.008 -0.472 0.344 0.398 RESID 37 (S): -0.007 0.246 0.648 0.270 0.074 0.217 RESID 38 (E): 2.334 0.193 -3.395 0.320 -0.220 -0.311 RESID 39 (I): 1.266 -0.049 0.991 1.111 0.235 -0.164 RESID 40 (N): 0.466 0.200 0.744 1.244 1.312 0.243 RESID 41 (D): 1.406 -0.082 0.496 1.011 -0.590 0.539 RESID 42 (I): 2.006 0.352 2.221 0.121 0.434 0.386 RESID 43 (E): 1.983 -0.091 0.901 0.495 -0.250 0.637 RESID 44 (T): -3.277 0.020 0.319 0.533 0.550 0.180 RESID 45 (G): 0.250 ----- 0.176 0.376 ----- -0.246 RESID 46 (T): 3.439 0.192 -0.346 1.639 2.198 0.697 RESID 47 (K): -2.008 0.400 -2.470 -1.346 2.933 -0.440 RESID 48 (N): 1.061 0.083 0.830 -0.038 0.311 0.086 RESID 49 (V): -2.230 0.291 -0.091 -1.013 1.873 -0.222 RESID 50 (D): -0.832 0.085 -0.769 -0.742 0.199 -0.121 RESID 51 (G): 2.334 ----- 0.558 0.822 ----- 0.332 RESID 52 (T): -0.299 0.515 0.115 -1.549 0.014 0.350 RESID 53 (T): 4.710 0.187 -0.441 ----- -1.020 0.496 RESID 54 (Y): 0.402 -0.120 ----- 0.097 0.284 0.300 RESID 55 (K): -2.048 -0.069 0.865 0.448 0.271 -0.551 RESID 56 (K): 0.615 0.074 0.185 0.067 0.236 -0.152 RESID 57 (L): 4.732 -0.507 -0.287 0.794 -1.399 0.500 RESID 58 (V): -0.522 -0.518 0.767 1.641 -0.309 -0.511 RESID 59 (T): -0.930 -0.012 0.074 2.093 0.431 -0.354 RESID 60 (L): 0.878 0.198 -0.455 -0.714 1.544 -0.022 RESID 61 (Y): 2.091 -0.047 -0.597 0.533 0.757 0.960 RESID 62 (D): -1.508 -0.092 0.559 0.573 -0.066 0.367 RESID 63 (R): 2.996 -0.437 1.369 2.604 -2.591 0.032 RESID 64 (F): -5.324 0.108 0.343 -1.279 0.386 -1.063 RESID 65 (R): 0.153 0.231 -1.018 -0.328 0.161 0.053 RESID 66 (F): 1.327 0.282 -1.601 -2.865 0.353 0.349 RESID 67 (E): 4.497 -0.125 -1.704 -0.136 -1.505 -0.035 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 61 Average Difference: -0.279 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 66 Average Difference: -0.073 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 59 Average Difference: -0.104 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.728 ppm Count: 63 Average Difference: -0.108 +/- 1.738 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 60 Average Difference: -0.394 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 61 Average Difference: -0.115 +/- 0.404 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.682 -0.075 RESID 3 (H): C 175.119 175.119 173.535 1.584 RESID 3 (H): CA 56.519 56.519 55.529 0.990 RESID 3 (H): CB 30.438 30.438 32.057 -1.619 RESID 4 (M): N 121.890 121.890 120.687 1.203 RESID 4 (M): HA 4.476 4.476 4.535 -0.059 RESID 4 (M): C 175.983 175.983 175.619 0.364 RESID 4 (M): CA 56.072 56.072 55.007 1.065 RESID 4 (M): CB 32.937 32.937 32.138 0.799 RESID 4 (M): H 8.432 8.432 7.792 0.640 RESID 5 (R): N 122.679 122.679 122.457 0.222 RESID 5 (R): HA 4.366 4.366 4.520 -0.154 RESID 5 (R): C 176.386 176.386 175.031 1.355 RESID 5 (R): CA 56.685 56.685 55.751 0.935 RESID 5 (R): CB 30.854 30.854 33.068 -2.214 RESID 5 (R): H 8.480 8.480 8.478 0.002 RESID 6 (M): N 121.708 121.708 122.589 -0.881 RESID 6 (M): HA 4.510 4.510 4.666 -0.156 RESID 6 (M): C 176.339 176.339 175.316 1.023 RESID 6 (M): CA 56.095 56.095 53.121 2.974 RESID 6 (M): CB 32.854 32.854 32.310 0.544 RESID 6 (M): H 8.529 8.529 8.576 -0.047 RESID 7 (S): N 116.474 116.474 119.112 -2.638 RESID 7 (S): HA 4.600 4.600 4.319 0.281 RESID 7 (S): C 174.629 174.629 174.798 -0.169 RESID 7 (S): CA 58.595 58.595 59.030 -0.435 RESID 7 (S): CB 64.101 64.101 63.510 0.591 RESID 7 (S): H 8.351 8.351 8.475 -0.124 RESID 8 (L): N 123.790 123.790 120.163 3.627 RESID 8 (L): HA 4.441 4.441 4.012 0.429 RESID 8 (L): C 178.072 178.072 175.931 2.141 RESID 8 (L): CA 55.504 55.504 55.377 0.127 RESID 8 (L): CB 42.156 42.156 39.541 2.615 RESID 8 (L): H 8.416 8.416 8.430 -0.014 RESID 9 (I): N 120.390 120.390 119.118 1.272 RESID 9 (I): HA 4.042 4.042 3.833 0.209 RESID 9 (I): C 177.051 177.051 176.927 0.124 RESID 9 (I): CA 63.255 63.255 62.864 0.391 RESID 9 (I): CB 38.102 38.102 37.804 0.298 RESID 9 (I): H 8.128 8.128 7.946 0.182 RESID 10 (G): N 109.855 109.855 104.333 5.522 RESID 10 (G): C 174.748 174.748 174.000 0.748 RESID 10 (G): CA 46.080 46.080 45.370 0.710 RESID 10 (G): H 8.480 8.480 8.435 0.045 RESID 11 (E): N 118.723 118.723 117.859 0.864 RESID 11 (E): HA 4.279 4.279 4.573 -0.294 RESID 11 (E): C 176.742 176.742 175.615 1.127 RESID 11 (E): CA 56.762 56.762 55.897 0.865 RESID 11 (E): CB 30.188 30.188 30.989 -0.801 RESID 11 (E): H 7.888 7.888 7.783 0.105 RESID 12 (R): N 118.996 118.996 117.115 1.881 RESID 12 (R): HA 4.291 4.291 4.051 0.240 RESID 12 (R): C 175.603 175.603 174.569 1.034 RESID 12 (R): CA 56.512 56.512 56.965 -0.453 RESID 12 (R): CB 31.604 31.604 27.094 4.510 RESID 12 (R): H 7.888 7.888 8.420 -0.532 RESID 13 (F): N 118.509 118.509 113.327 5.182 RESID 13 (F): HA 5.227 5.227 5.027 0.201 RESID 13 (F): C 176.790 176.790 176.256 0.534 RESID 13 (F): CA 56.622 56.622 54.198 2.424 RESID 13 (F): CB 41.655 41.655 41.581 0.074 RESID 13 (F): H 8.098 8.098 7.207 0.891 RESID 14 (T): N 116.065 116.065 116.967 -0.902 RESID 14 (T): HA 4.963 4.963 3.841 1.122 RESID 14 (T): C 175.626 175.626 176.358 -0.732 RESID 14 (T): CA 61.214 61.214 65.867 -4.653 RESID 14 (T): CB 71.198 71.198 68.191 3.007 RESID 14 (T): H 9.560 9.560 8.996 0.564 RESID 15 (E): N 122.039 122.039 122.587 -0.548 RESID 15 (E): HA 4.034 4.034 4.205 -0.171 RESID 15 (E): C 178.903 178.903 177.567 1.336 RESID 15 (E): CA 60.868 60.868 58.511 2.357 RESID 15 (E): CB 29.272 29.272 29.664 -0.392 RESID 15 (E): H 9.204 9.204 8.597 0.607 RESID 16 (E): N 118.330 118.330 115.854 2.476 RESID 16 (E): HA 4.053 4.053 4.797 -0.744 RESID 16 (E): C 179.496 179.496 176.780 2.716 RESID 16 (E): CA 59.928 59.928 54.957 4.971 RESID 16 (E): CB 29.772 29.772 29.464 0.308 RESID 16 (E): H 8.530 8.530 7.859 0.671 RESID 17 (E): N 120.584 120.584 120.424 0.160 RESID 17 (E): HA 3.866 3.866 4.242 -0.376 RESID 17 (E): C 178.333 178.333 177.656 0.677 RESID 17 (E): CA 59.844 59.844 58.897 0.947 RESID 17 (E): CB 29.772 29.772 29.437 0.335 RESID 17 (E): H 7.837 7.837 7.428 0.409 RESID 18 (Q): N 117.442 117.442 118.288 -0.846 RESID 18 (Q): HA 3.655 3.655 3.934 -0.279 RESID 18 (Q): C 177.716 177.716 178.030 -0.314 RESID 18 (Q): CA 60.178 60.178 58.448 1.730 RESID 18 (Q): CB 28.855 28.855 27.531 1.324 RESID 18 (Q): H 8.668 8.668 8.464 0.204 RESID 19 (K): N 117.910 117.910 121.856 -3.946 RESID 19 (K): HA 3.984 3.984 4.097 -0.113 RESID 19 (K): C 178.808 178.808 178.616 0.192 RESID 19 (K): CA 56.256 56.256 58.767 -2.511 RESID 19 (K): CB 32.132 32.132 31.585 0.547 RESID 19 (K): H 7.962 7.962 7.527 0.435 RESID 20 (L): N 120.585 120.585 119.552 1.033 RESID 20 (L): HA 4.135 4.135 4.254 -0.119 RESID 20 (L): C 179.282 179.282 179.094 0.188 RESID 20 (L): CA 58.595 58.595 56.845 1.750 RESID 20 (L): CB 42.184 42.184 40.246 1.938 RESID 20 (L): H 7.837 7.837 8.030 -0.193 RESID 21 (L): N 117.443 117.443 121.315 -3.872 RESID 21 (L): HA 3.831 3.831 4.001 -0.170 RESID 21 (L): C 178.594 178.594 178.832 -0.238 RESID 21 (L): CA 56.298 56.298 58.292 -1.994 RESID 21 (L): CB 42.388 42.388 40.739 1.649 RESID 21 (L): H 7.916 7.916 8.326 -0.410 RESID 22 (L): N 118.607 118.607 120.158 -1.551 RESID 22 (L): HA 3.880 3.880 4.055 -0.175 RESID 22 (L): C 178.119 178.119 178.586 -0.467 RESID 22 (L): CA 58.181 58.181 57.767 0.414 RESID 22 (L): CB 41.948 41.948 41.687 0.261 RESID 22 (L): H 8.402 8.402 8.029 0.373 RESID 23 (N): N 116.295 116.295 117.500 -1.205 RESID 23 (N): HA 4.429 4.429 4.553 -0.124 RESID 23 (N): C 177.811 177.811 178.072 -0.261 RESID 23 (N): CA 56.735 56.735 56.157 0.578 RESID 23 (N): CB 38.685 38.685 38.537 0.148 RESID 23 (N): H 8.203 8.203 8.136 0.067 RESID 24 (I): N 118.220 118.220 115.156 3.064 RESID 24 (I): HA 3.956 3.956 4.106 -0.150 RESID 24 (I): CA 64.896 64.896 63.040 1.856 RESID 24 (I): CB 38.326 38.326 38.164 0.162 RESID 24 (I): H 7.686 7.686 7.974 -0.288 RESID 25 (L): N 119.933 119.933 120.691 -0.758 RESID 25 (L): HA 4.165 4.165 4.179 -0.014 RESID 25 (L): CA 57.264 57.264 56.721 0.543 RESID 25 (L): CB 38.198 38.198 42.691 -4.494 RESID 25 (L): H 8.036 8.036 7.683 0.353 RESID 26 (I): HA 4.859 4.859 4.106 0.753 RESID 26 (I): C 175.243 175.243 176.167 -0.924 RESID 26 (I): CA 53.902 53.902 60.527 -6.625 RESID 26 (I): CB 39.352 39.352 38.675 0.678 RESID 27 (N): N 120.911 120.911 116.571 4.340 RESID 27 (N): HA 4.658 4.658 4.339 0.319 RESID 27 (N): C 176.874 176.874 174.771 2.103 RESID 27 (N): CA 54.463 54.463 54.428 0.035 RESID 27 (N): CB 41.474 41.474 38.510 2.964 RESID 27 (N): H 8.299 8.299 8.337 -0.038 RESID 28 (H): N 109.473 109.473 115.928 -6.455 RESID 28 (H): HA 4.663 4.663 4.777 -0.114 RESID 28 (H): CA 54.408 54.408 55.029 -0.621 RESID 28 (H): H 8.412 8.412 7.738 0.674 RESID 30 (Y): HA 4.762 4.762 4.274 0.488 RESID 30 (Y): C 176.813 176.813 176.678 0.135 RESID 30 (Y): CA 58.848 58.848 60.482 -1.634 RESID 30 (Y): CB 39.268 39.268 38.891 0.377 RESID 31 (A): N 121.635 121.635 122.345 -0.710 RESID 31 (A): HA 3.629 3.629 3.867 -0.238 RESID 31 (A): C 178.631 178.631 179.327 -0.696 RESID 31 (A): CA 56.601 56.601 54.796 1.805 RESID 31 (A): CB 18.192 18.192 18.050 0.141 RESID 31 (A): H 7.979 7.979 8.455 -0.476 RESID 32 (I): N 114.598 114.598 117.047 -2.449 RESID 32 (I): HA 3.626 3.626 3.647 -0.021 RESID 32 (I): C 177.621 177.621 177.418 0.203 RESID 32 (I): CA 64.812 64.812 62.303 2.509 RESID 32 (I): CB 37.519 37.519 36.268 1.251 RESID 32 (I): H 7.775 7.775 7.866 -0.091 RESID 33 (E): N 121.947 121.947 121.956 -0.009 RESID 33 (E): HA 4.056 4.056 3.878 0.178 RESID 33 (E): C 179.211 179.211 178.734 0.477 RESID 33 (E): CA 59.043 59.043 59.680 -0.637 RESID 33 (E): CB 29.022 29.022 29.370 -0.348 RESID 33 (E): H 7.429 7.429 7.583 -0.154 RESID 34 (L): N 120.735 120.735 119.417 1.318 RESID 34 (L): HA 4.353 4.353 4.015 0.338 RESID 34 (L): CA 58.189 58.189 57.530 0.659 RESID 34 (L): CB 41.123 41.123 40.865 0.258 RESID 34 (L): H 8.023 8.023 7.179 0.844 RESID 35 (L): N 119.128 119.128 120.784 -1.656 RESID 35 (L): HA 3.988 3.988 3.781 0.207 RESID 35 (L): C 177.882 177.882 178.637 -0.755 RESID 35 (L): CA 58.291 58.291 58.384 -0.093 RESID 35 (L): CB 42.945 42.945 41.285 1.659 RESID 35 (L): H 7.899 7.899 7.826 0.073 RESID 36 (S): N 113.151 113.151 114.225 -1.074 RESID 36 (S): HA 4.135 4.135 4.031 0.104 RESID 36 (S): C 177.882 177.882 176.916 0.966 RESID 36 (S): CA 61.621 61.621 62.737 -1.116 RESID 36 (S): CB 63.041 63.041 62.703 0.338 RESID 36 (S): H 8.409 8.409 8.252 0.157 RESID 37 (S): N 117.184 117.184 116.965 0.219 RESID 37 (S): HA 4.351 4.351 4.089 0.262 RESID 37 (S): C 177.383 177.383 176.774 0.609 RESID 37 (S): CA 61.889 61.889 61.321 0.568 RESID 37 (S): CB 63.070 63.070 63.086 -0.016 RESID 37 (S): H 8.018 8.018 7.938 0.080 RESID 38 (E): N 123.329 123.329 122.213 1.116 RESID 38 (E): HA 4.252 4.252 4.106 0.146 RESID 38 (E): C 175.840 175.840 179.023 -3.183 RESID 38 (E): CA 59.734 59.734 59.032 0.702 RESID 38 (E): CB 29.438 29.438 29.789 -0.351 RESID 38 (E): H 7.807 7.807 8.093 -0.286 RESID 39 (I): N 118.114 118.114 117.016 1.098 RESID 39 (I): HA 3.597 3.597 3.656 -0.059 RESID 39 (I): C 178.523 178.523 177.477 1.046 RESID 39 (I): CA 66.420 66.420 65.242 1.178 RESID 39 (I): CB 37.395 37.395 37.186 0.209 RESID 39 (I): H 8.243 8.243 8.540 -0.297 RESID 40 (N): N 118.640 118.640 118.100 0.540 RESID 40 (N): HA 4.521 4.521 4.332 0.189 RESID 40 (N): C 178.024 178.024 177.256 0.768 RESID 40 (N): CA 57.435 57.435 56.156 1.279 RESID 40 (N): CB 39.212 39.212 37.901 1.311 RESID 40 (N): H 8.324 8.324 8.087 0.237 RESID 41 (D): N 121.895 121.895 120.564 1.331 RESID 41 (D): HA 4.402 4.402 4.465 -0.063 RESID 41 (D): C 178.499 178.499 178.042 0.457 RESID 41 (D): CA 57.680 57.680 56.695 0.985 RESID 41 (D): CB 40.018 40.018 40.583 -0.565 RESID 41 (D): H 8.465 8.465 7.891 0.574 RESID 42 (I): N 122.044 122.044 120.186 1.858 RESID 42 (I): HA 4.238 4.238 3.941 0.297 RESID 42 (I): C 180.184 180.184 178.047 2.137 RESID 42 (I): CA 64.005 64.005 63.704 0.301 RESID 42 (I): CB 38.722 38.722 38.375 0.347 RESID 42 (I): H 8.071 8.071 7.659 0.412 RESID 43 (E): N 121.312 121.312 119.288 2.024 RESID 43 (E): HA 4.003 4.003 4.084 -0.081 RESID 43 (E): C 179.211 179.211 178.351 0.860 RESID 43 (E): CA 59.853 59.853 59.398 0.455 RESID 43 (E): CB 29.605 29.605 29.826 -0.221 RESID 43 (E): H 8.941 8.941 8.359 0.582 RESID 44 (T): N 107.881 107.881 112.103 -4.222 RESID 44 (T): HA 4.511 4.511 4.456 0.055 RESID 44 (T): C 175.911 175.911 176.231 -0.320 RESID 44 (T): CA 62.939 62.939 63.095 -0.156 RESID 44 (T): CB 70.591 70.591 69.733 0.858 RESID 44 (T): H 8.259 8.259 8.088 0.171 RESID 45 (G): N 109.679 109.679 109.772 -0.093 RESID 45 (G): C 174.796 174.796 174.551 0.245 RESID 45 (G): CA 45.861 45.861 45.873 -0.012 RESID 45 (G): H 7.828 7.828 7.970 -0.142 RESID 46 (T): N 116.423 116.423 112.521 3.902 RESID 46 (T): HA 4.239 4.239 3.966 0.273 RESID 46 (T): C 174.060 174.060 174.018 0.042 RESID 46 (T): CA 64.711 64.711 62.459 2.252 RESID 46 (T): CB 68.841 68.841 67.195 1.646 RESID 46 (T): H 8.282 8.282 7.474 0.808 RESID 47 (K): N 119.717 119.717 120.818 -1.101 RESID 47 (K): HA 4.500 4.500 4.206 0.294 RESID 47 (K): C 173.917 173.917 176.171 -2.254 RESID 47 (K): CA 55.089 55.089 56.119 -1.030 RESID 47 (K): CB 35.769 35.769 32.885 2.884 RESID 47 (K): H 7.471 7.471 7.912 -0.441 RESID 48 (N): N 121.245 121.245 118.697 2.548 RESID 48 (N): HA 5.004 5.004 4.836 0.168 RESID 48 (N): C 174.368 174.368 173.596 0.772 RESID 48 (N): CA 52.933 52.933 52.947 -0.014 RESID 48 (N): CB 40.185 40.185 40.520 -0.335 RESID 48 (N): H 8.609 8.609 8.425 0.184 RESID 49 (V): N 118.914 118.914 123.514 -4.600 RESID 49 (V): HA 4.554 4.554 4.242 0.312 RESID 49 (V): C 174.511 174.511 174.505 0.006 RESID 49 (V): CA 60.134 60.134 61.564 -1.430 RESID 49 (V): CB 35.853 35.853 34.635 1.218 RESID 49 (V): H 8.157 8.157 8.164 -0.007 RESID 50 (D): N 121.965 121.965 121.268 0.697 RESID 50 (D): HA 4.675 4.675 4.533 0.142 RESID 50 (D): C 176.695 176.695 176.604 0.091 RESID 50 (D): CA 54.310 54.310 55.557 -1.247 RESID 50 (D): CB 42.017 42.017 41.002 1.015 RESID 50 (D): H 8.345 8.345 8.554 -0.209 RESID 51 (G): N 109.036 109.036 105.382 3.654 RESID 51 (G): C 176.718 176.718 175.986 0.732 RESID 51 (G): CA 47.940 47.940 45.058 2.882 RESID 51 (G): H 8.924 8.924 7.987 0.937 RESID 52 (T): N 118.002 118.002 117.899 0.103 RESID 52 (T): HA 4.439 4.439 4.068 0.371 RESID 52 (T): C 176.576 176.576 176.182 0.394 RESID 52 (T): CA 66.336 66.336 66.744 -0.408 RESID 52 (T): CB 68.508 68.508 68.497 0.011 RESID 52 (T): H 8.402 8.402 8.265 0.137 RESID 53 (T): N 121.770 121.770 115.796 5.974 RESID 53 (T): HA 4.234 4.234 4.133 0.101 RESID 53 (T): C 175.721 175.721 176.573 -0.852 RESID 53 (T): CB 67.655 67.655 68.483 -0.828 RESID 53 (T): H 8.279 8.279 8.416 -0.137 RESID 54 (Y): N 120.996 120.996 120.659 0.337 RESID 54 (Y): HA 3.938 3.938 4.088 -0.150 RESID 54 (Y): CA 61.926 61.926 62.107 -0.181 RESID 54 (Y): CB 38.198 38.198 37.857 0.341 RESID 54 (Y): H 8.338 8.338 8.256 0.082 RESID 55 (K): N 117.094 117.094 118.805 -1.711 RESID 55 (K): HA 3.929 3.929 4.020 -0.091 RESID 55 (K): C 179.828 179.828 178.937 0.891 RESID 55 (K): CA 59.596 59.596 59.280 0.316 RESID 55 (K): CB 32.312 32.312 32.242 0.070 RESID 55 (K): H 8.008 8.008 8.446 -0.438 RESID 56 (K): N 120.091 120.091 120.060 0.031 RESID 56 (K): HA 4.087 4.087 4.051 0.036 RESID 56 (K): C 179.425 179.425 179.270 0.155 RESID 56 (K): CA 59.912 59.912 59.640 0.272 RESID 56 (K): CB 32.549 32.549 32.204 0.345 RESID 56 (K): H 7.973 7.973 8.119 -0.146 RESID 57 (L): N 121.220 121.220 119.218 2.002 RESID 57 (L): HA 3.934 3.934 4.145 -0.211 RESID 57 (L): C 178.451 178.451 179.216 -0.765 RESID 57 (L): CA 58.533 58.533 57.652 0.881 RESID 57 (L): CB 40.251 40.251 41.715 -1.464 RESID 57 (L): H 8.351 8.351 8.232 0.119 RESID 58 (V): N 119.598 119.598 119.467 0.131 RESID 58 (V): HA 3.618 3.618 4.120 -0.502 RESID 58 (V): C 178.143 178.143 178.018 0.125 RESID 58 (V): CA 67.175 67.175 65.618 1.557 RESID 58 (V): CB 31.604 31.604 31.611 -0.007 RESID 58 (V): H 8.168 8.168 8.553 -0.385 RESID 59 (T): N 116.109 116.109 116.735 -0.626 RESID 59 (T): HA 4.342 4.342 4.137 0.205 RESID 59 (T): C 176.908 176.908 177.022 -0.114 RESID 59 (T): CA 67.089 67.089 65.710 1.379 RESID 59 (T): CB 69.008 69.008 68.660 0.348 RESID 59 (T): H 8.039 8.039 8.357 -0.318 RESID 60 (L): N 123.250 123.250 122.200 1.050 RESID 60 (L): HA 4.197 4.197 3.954 0.243 RESID 60 (L): C 177.739 177.739 178.458 -0.719 RESID 60 (L): CA 58.495 58.495 58.965 -0.470 RESID 60 (L): CB 42.383 42.383 40.763 1.620 RESID 60 (L): H 7.983 7.983 8.130 -0.147 RESID 61 (Y): N 120.339 120.339 118.398 1.941 RESID 61 (Y): HA 4.285 4.285 4.231 0.054 RESID 61 (Y): C 177.478 177.478 177.784 -0.306 RESID 61 (Y): CA 61.429 61.429 60.831 0.598 RESID 61 (Y): CB 38.685 38.685 37.689 0.996 RESID 61 (Y): H 8.715 8.715 7.753 0.962 RESID 62 (D): N 119.058 119.058 119.413 -0.355 RESID 62 (D): HA 4.241 4.241 3.870 0.371 RESID 62 (D): C 178.428 178.428 177.657 0.771 RESID 62 (D): CA 57.563 57.563 56.082 1.481 RESID 62 (D): CB 40.185 40.185 40.501 -0.316 RESID 62 (D): H 8.509 8.509 7.603 0.906 RESID 63 (R): N 119.499 119.499 116.104 3.395 RESID 63 (R): HA 4.101 4.101 4.563 -0.462 RESID 63 (R): C 178.428 178.428 177.737 0.691 RESID 63 (R): CA 59.472 59.472 56.391 3.081 RESID 63 (R): CB 29.855 29.855 30.809 -0.954 RESID 63 (R): H 7.903 7.903 7.791 0.112 RESID 64 (F): N 116.539 116.539 122.823 -6.284 RESID 64 (F): HA 4.386 4.386 4.511 -0.125 RESID 64 (F): C 177.336 177.336 177.079 0.257 RESID 64 (F): CA 60.517 60.517 60.990 -0.473 RESID 64 (F): CB 39.768 39.768 39.375 0.393 RESID 64 (F): H 8.026 8.026 8.734 -0.708 RESID 65 (R): N 118.054 118.054 117.682 0.372 RESID 65 (R): HA 4.082 4.082 3.792 0.290 RESID 65 (R): C 176.742 176.742 177.565 -0.823 RESID 65 (R): CA 57.845 57.845 57.890 -0.045 RESID 65 (R): CB 30.438 30.438 30.114 0.324 RESID 65 (R): H 7.881 7.881 7.883 -0.002 RESID 66 (F): N 118.576 118.576 117.311 1.265 RESID 66 (F): HA 4.814 4.814 4.614 0.200 RESID 66 (F): C 175.793 175.793 177.326 -1.533 RESID 66 (F): CA 57.294 57.294 59.418 -2.124 RESID 66 (F): CB 39.601 39.601 39.012 0.589 RESID 66 (F): H 8.036 8.036 7.481 0.555 RESID 67 (E): N 121.344 121.344 118.782 2.562 RESID 67 (E): HA 4.331 4.331 4.386 -0.055 RESID 67 (E): C 175.199 175.199 177.061 -1.862 RESID 67 (E): CA 56.906 56.906 56.910 -0.004 RESID 67 (E): CB 30.271 30.271 30.432 -0.161 RESID 67 (E): H 8.102 8.102 7.889 0.213 N HA C CA CB H RESID 4 (M): 1.203 -0.059 0.364 1.065 0.799 0.640 RESID 5 (R): 0.222 -0.154 1.355 0.935 -2.214 0.002 RESID 6 (M): -0.881 -0.156 1.023 2.974 0.544 -0.047 RESID 7 (S): -2.638 0.281 -0.169 -0.435 0.591 -0.124 RESID 8 (L): 3.627 0.429 2.141 0.127 2.615 -0.014 RESID 9 (I): 1.272 0.209 0.124 0.391 0.298 0.182 RESID 10 (G): 5.522 ----- 0.748 0.710 ----- 0.045 RESID 11 (E): 0.864 -0.294 1.127 0.865 -0.801 0.105 RESID 12 (R): 1.881 0.240 1.034 -0.453 4.510 -0.532 RESID 13 (F): 5.182 0.201 0.534 2.424 0.074 0.891 RESID 14 (T): -0.902 1.122 -0.732 -4.653 3.007 0.564 RESID 15 (E): -0.548 -0.171 1.336 2.357 -0.392 0.607 RESID 16 (E): 2.476 -0.744 2.716 4.971 0.308 0.671 RESID 17 (E): 0.160 -0.376 0.677 0.947 0.335 0.409 RESID 18 (Q): -0.846 -0.279 -0.314 1.730 1.324 0.204 RESID 19 (K): -3.946 -0.113 0.192 -2.511 0.547 0.435 RESID 20 (L): 1.033 -0.119 0.188 1.750 1.938 -0.193 RESID 21 (L): -3.872 -0.170 -0.238 -1.994 1.649 -0.410 RESID 22 (L): -1.551 -0.175 -0.467 0.414 0.261 0.373 RESID 23 (N): -1.205 -0.124 -0.261 0.578 0.148 0.067 RESID 24 (I): 3.064 -0.150 ----- 1.856 0.162 -0.288 RESID 25 (L): -0.758 -0.014 ----- 0.543 -4.494 0.353 RESID 26 (I): ----- 0.753 -0.924 -6.625 0.678 ----- RESID 27 (N): 4.340 0.319 2.103 0.035 2.964 -0.038 RESID 28 (H): -6.455 -0.114 ----- -0.621 ----- 0.674 RESID 30 (Y): ----- 0.488 0.135 -1.634 0.377 ----- RESID 31 (A): -0.710 -0.238 -0.696 1.805 0.141 -0.476 RESID 32 (I): -2.449 -0.021 0.203 2.509 1.251 -0.091 RESID 33 (E): -0.009 0.178 0.477 -0.637 -0.348 -0.154 RESID 34 (L): 1.318 0.338 ----- 0.659 0.258 0.844 RESID 35 (L): -1.656 0.207 -0.755 -0.093 1.659 0.073 RESID 36 (S): -1.074 0.104 0.966 -1.116 0.338 0.157 RESID 37 (S): 0.219 0.262 0.609 0.568 -0.016 0.080 RESID 38 (E): 1.116 0.146 -3.183 0.702 -0.351 -0.286 RESID 39 (I): 1.098 -0.059 1.046 1.178 0.209 -0.297 RESID 40 (N): 0.540 0.189 0.768 1.279 1.311 0.237 RESID 41 (D): 1.331 -0.063 0.457 0.985 -0.565 0.574 RESID 42 (I): 1.858 0.297 2.137 0.301 0.347 0.412 RESID 43 (E): 2.024 -0.081 0.860 0.455 -0.221 0.582 RESID 44 (T): -4.222 0.055 -0.320 -0.156 0.858 0.171 RESID 45 (G): -0.093 ----- 0.245 -0.012 ----- -0.142 RESID 46 (T): 3.902 0.273 0.042 2.252 1.646 0.808 RESID 47 (K): -1.101 0.294 -2.254 -1.030 2.884 -0.441 RESID 48 (N): 2.548 0.168 0.772 -0.014 -0.335 0.184 RESID 49 (V): -4.600 0.312 0.006 -1.430 1.218 -0.007 RESID 50 (D): 0.697 0.142 0.091 -1.247 1.015 -0.209 RESID 51 (G): 3.654 ----- 0.732 2.882 ----- 0.937 RESID 52 (T): 0.103 0.371 0.394 -0.408 0.011 0.137 RESID 53 (T): 5.974 0.101 -0.852 ----- -0.828 -0.137 RESID 54 (Y): 0.337 -0.150 ----- -0.181 0.341 0.082 RESID 55 (K): -1.711 -0.091 0.891 0.316 0.070 -0.438 RESID 56 (K): 0.031 0.036 0.155 0.272 0.345 -0.146 RESID 57 (L): 2.002 -0.211 -0.765 0.881 -1.464 0.119 RESID 58 (V): 0.131 -0.502 0.125 1.557 -0.007 -0.385 RESID 59 (T): -0.626 0.205 -0.114 1.379 0.348 -0.318 RESID 60 (L): 1.050 0.243 -0.719 -0.470 1.620 -0.147 RESID 61 (Y): 1.941 0.054 -0.306 0.598 0.996 0.962 RESID 62 (D): -0.355 0.371 0.771 1.481 -0.316 0.906 RESID 63 (R): 3.395 -0.462 0.691 3.081 -0.954 0.112 RESID 64 (F): -6.284 -0.125 0.257 -0.473 0.393 -0.708 RESID 65 (R): 0.372 0.290 -0.823 -0.045 0.324 -0.002 RESID 66 (F): 1.265 0.200 -1.533 -2.124 0.589 0.555 RESID 67 (E): 2.562 -0.055 -1.862 -0.004 -0.161 0.213 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 61 Average Difference: -0.358 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 66 Average Difference: -0.067 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 59 Average Difference: -0.217 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.769 ppm Count: 63 Average Difference: -0.356 +/- 1.747 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 60 Average Difference: -0.437 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 61 Average Difference: -0.137 +/- 0.409 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.746 -0.139 RESID 3 (H): C 175.119 175.119 173.423 1.696 RESID 3 (H): CA 56.519 56.519 55.711 0.809 RESID 3 (H): CB 30.438 30.438 32.170 -1.732 RESID 4 (M): N 121.890 121.890 121.685 0.205 RESID 4 (M): HA 4.476 4.476 4.516 -0.040 RESID 4 (M): C 175.983 175.983 175.129 0.854 RESID 4 (M): CA 56.072 56.072 55.322 0.750 RESID 4 (M): CB 32.937 32.937 33.181 -0.244 RESID 4 (M): H 8.432 8.432 7.754 0.678 RESID 5 (R): N 122.679 122.679 121.205 1.474 RESID 5 (R): HA 4.366 4.366 4.579 -0.213 RESID 5 (R): C 176.386 176.386 175.196 1.190 RESID 5 (R): CA 56.685 56.685 55.785 0.900 RESID 5 (R): CB 30.854 30.854 32.977 -2.123 RESID 5 (R): H 8.480 8.480 8.449 0.031 RESID 6 (M): N 121.708 121.708 121.104 0.604 RESID 6 (M): HA 4.510 4.510 4.663 -0.153 RESID 6 (M): C 176.339 176.339 176.120 0.219 RESID 6 (M): CA 56.095 56.095 54.621 1.474 RESID 6 (M): CB 32.854 32.854 32.212 0.642 RESID 6 (M): H 8.529 8.529 8.513 0.016 RESID 7 (S): N 116.474 116.474 115.098 1.376 RESID 7 (S): HA 4.600 4.600 4.143 0.457 RESID 7 (S): C 174.629 174.629 173.365 1.264 RESID 7 (S): CA 58.595 58.595 61.025 -2.429 RESID 7 (S): CB 64.101 64.101 62.692 1.409 RESID 7 (S): H 8.351 8.351 8.389 -0.038 RESID 8 (L): N 123.790 123.790 117.777 6.013 RESID 8 (L): HA 4.441 4.441 4.895 -0.454 RESID 8 (L): C 178.072 178.072 176.100 1.972 RESID 8 (L): CA 55.504 55.504 53.913 1.591 RESID 8 (L): CB 42.156 42.156 42.689 -0.533 RESID 8 (L): H 8.416 8.416 7.785 0.631 RESID 9 (I): N 120.390 120.390 122.319 -1.929 RESID 9 (I): HA 4.042 4.042 4.066 -0.024 RESID 9 (I): C 177.051 177.051 176.840 0.211 RESID 9 (I): CA 63.255 63.255 62.612 0.643 RESID 9 (I): CB 38.102 38.102 38.551 -0.449 RESID 9 (I): H 8.128 8.128 8.706 -0.578 RESID 10 (G): N 109.855 109.855 104.874 4.981 RESID 10 (G): C 174.748 174.748 174.750 -0.002 RESID 10 (G): CA 46.080 46.080 45.343 0.738 RESID 10 (G): H 8.480 8.480 8.435 0.045 RESID 11 (E): N 118.723 118.723 118.749 -0.026 RESID 11 (E): HA 4.279 4.279 4.464 -0.185 RESID 11 (E): C 176.742 176.742 176.259 0.483 RESID 11 (E): CA 56.762 56.762 56.489 0.273 RESID 11 (E): CB 30.188 30.188 31.287 -1.099 RESID 11 (E): H 7.888 7.888 8.243 -0.355 RESID 12 (R): N 118.996 118.996 116.804 2.192 RESID 12 (R): HA 4.291 4.291 4.205 0.086 RESID 12 (R): C 175.603 175.603 175.310 0.293 RESID 12 (R): CA 56.512 56.512 56.649 -0.137 RESID 12 (R): CB 31.604 31.604 27.569 4.035 RESID 12 (R): H 7.888 7.888 8.532 -0.644 RESID 13 (F): N 118.509 118.509 118.990 -0.481 RESID 13 (F): HA 5.227 5.227 4.551 0.676 RESID 13 (F): C 176.790 176.790 177.712 -0.922 RESID 13 (F): CA 56.622 56.622 56.882 -0.260 RESID 13 (F): CB 41.655 41.655 40.239 1.415 RESID 13 (F): H 8.098 8.098 8.103 -0.005 RESID 14 (T): N 116.065 116.065 115.913 0.152 RESID 14 (T): HA 4.963 4.963 3.637 1.326 RESID 14 (T): C 175.626 175.626 176.686 -1.060 RESID 14 (T): CA 61.214 61.214 66.196 -4.982 RESID 14 (T): CB 71.198 71.198 68.560 2.638 RESID 14 (T): H 9.560 9.560 8.119 1.441 RESID 15 (E): N 122.039 122.039 119.209 2.830 RESID 15 (E): HA 4.034 4.034 4.254 -0.220 RESID 15 (E): C 178.903 178.903 177.290 1.613 RESID 15 (E): CA 60.868 60.868 58.091 2.777 RESID 15 (E): CB 29.272 29.272 29.827 -0.555 RESID 15 (E): H 9.204 9.204 8.663 0.541 RESID 16 (E): N 118.330 118.330 117.761 0.569 RESID 16 (E): HA 4.053 4.053 4.665 -0.612 RESID 16 (E): C 179.496 179.496 177.481 2.015 RESID 16 (E): CA 59.928 59.928 55.326 4.602 RESID 16 (E): CB 29.772 29.772 29.217 0.555 RESID 16 (E): H 8.530 8.530 8.314 0.216 RESID 17 (E): N 120.584 120.584 120.691 -0.107 RESID 17 (E): HA 3.866 3.866 4.239 -0.373 RESID 17 (E): C 178.333 178.333 177.575 0.758 RESID 17 (E): CA 59.844 59.844 58.492 1.352 RESID 17 (E): CB 29.772 29.772 29.274 0.498 RESID 17 (E): H 7.837 7.837 7.626 0.211 RESID 18 (Q): N 117.442 117.442 118.395 -0.953 RESID 18 (Q): HA 3.655 3.655 3.898 -0.243 RESID 18 (Q): C 177.716 177.716 177.932 -0.216 RESID 18 (Q): CA 60.178 60.178 58.521 1.657 RESID 18 (Q): CB 28.855 28.855 27.410 1.445 RESID 18 (Q): H 8.668 8.668 8.520 0.148 RESID 19 (K): N 117.910 117.910 121.867 -3.957 RESID 19 (K): HA 3.984 3.984 4.104 -0.120 RESID 19 (K): C 178.808 178.808 178.573 0.235 RESID 19 (K): CA 56.256 56.256 58.687 -2.431 RESID 19 (K): CB 32.132 32.132 31.558 0.574 RESID 19 (K): H 7.962 7.962 7.651 0.311 RESID 20 (L): N 120.585 120.585 119.886 0.699 RESID 20 (L): HA 4.135 4.135 4.228 -0.093 RESID 20 (L): C 179.282 179.282 179.478 -0.196 RESID 20 (L): CA 58.595 58.595 57.079 1.516 RESID 20 (L): CB 42.184 42.184 40.499 1.685 RESID 20 (L): H 7.837 7.837 8.029 -0.192 RESID 21 (L): N 117.443 117.443 121.014 -3.571 RESID 21 (L): HA 3.831 3.831 3.967 -0.136 RESID 21 (L): C 178.594 178.594 178.827 -0.233 RESID 21 (L): CA 56.298 56.298 58.226 -1.928 RESID 21 (L): CB 42.388 42.388 40.747 1.641 RESID 21 (L): H 7.916 7.916 8.340 -0.424 RESID 22 (L): N 118.607 118.607 120.169 -1.562 RESID 22 (L): HA 3.880 3.880 4.038 -0.158 RESID 22 (L): C 178.119 178.119 178.543 -0.424 RESID 22 (L): CA 58.181 58.181 57.771 0.410 RESID 22 (L): CB 41.948 41.948 41.684 0.264 RESID 22 (L): H 8.402 8.402 8.005 0.397 RESID 23 (N): N 116.295 116.295 117.187 -0.892 RESID 23 (N): HA 4.429 4.429 4.482 -0.053 RESID 23 (N): C 177.811 177.811 177.822 -0.011 RESID 23 (N): CA 56.735 56.735 56.009 0.726 RESID 23 (N): CB 38.685 38.685 38.481 0.204 RESID 23 (N): H 8.203 8.203 8.161 0.042 RESID 24 (I): N 118.220 118.220 115.008 3.212 RESID 24 (I): HA 3.956 3.956 4.108 -0.152 RESID 24 (I): CA 64.896 64.896 62.843 2.053 RESID 24 (I): CB 38.326 38.326 38.209 0.117 RESID 24 (I): H 7.686 7.686 7.774 -0.088 RESID 25 (L): N 119.933 119.933 120.753 -0.820 RESID 25 (L): HA 4.165 4.165 4.170 -0.005 RESID 25 (L): CA 57.264 57.264 56.783 0.481 RESID 25 (L): CB 38.198 38.198 42.681 -4.482 RESID 25 (L): H 8.036 8.036 7.658 0.378 RESID 26 (I): HA 4.859 4.859 4.155 0.704 RESID 26 (I): C 175.243 175.243 176.314 -1.071 RESID 26 (I): CA 53.902 53.902 60.467 -6.565 RESID 26 (I): CB 39.352 39.352 38.721 0.631 RESID 27 (N): N 120.911 120.911 117.225 3.686 RESID 27 (N): HA 4.658 4.658 4.545 0.113 RESID 27 (N): C 176.874 176.874 174.817 2.057 RESID 27 (N): CA 54.463 54.463 54.492 -0.029 RESID 27 (N): CB 41.474 41.474 38.728 2.746 RESID 27 (N): H 8.299 8.299 8.373 -0.074 RESID 28 (H): N 109.473 109.473 114.345 -4.872 RESID 28 (H): HA 4.663 4.663 4.753 -0.090 RESID 28 (H): CA 54.408 54.408 54.673 -0.265 RESID 28 (H): H 8.412 8.412 7.556 0.856 RESID 30 (Y): HA 4.762 4.762 4.343 0.419 RESID 30 (Y): C 176.813 176.813 177.172 -0.359 RESID 30 (Y): CA 58.848 58.848 60.611 -1.763 RESID 30 (Y): CB 39.268 39.268 39.049 0.219 RESID 31 (A): N 121.635 121.635 123.235 -1.600 RESID 31 (A): HA 3.629 3.629 3.867 -0.238 RESID 31 (A): C 178.631 178.631 178.947 -0.316 RESID 31 (A): CA 56.601 56.601 55.023 1.579 RESID 31 (A): CB 18.192 18.192 18.121 0.071 RESID 31 (A): H 7.979 7.979 8.619 -0.640 RESID 32 (I): N 114.598 114.598 118.397 -3.799 RESID 32 (I): HA 3.626 3.626 3.566 0.060 RESID 32 (I): C 177.621 177.621 177.540 0.081 RESID 32 (I): CA 64.812 64.812 63.941 0.871 RESID 32 (I): CB 37.519 37.519 37.489 0.030 RESID 32 (I): H 7.775 7.775 7.860 -0.085 RESID 33 (E): N 121.947 121.947 120.775 1.172 RESID 33 (E): HA 4.056 4.056 3.865 0.191 RESID 33 (E): C 179.211 179.211 178.862 0.349 RESID 33 (E): CA 59.043 59.043 59.747 -0.704 RESID 33 (E): CB 29.022 29.022 29.181 -0.159 RESID 33 (E): H 7.429 7.429 7.744 -0.315 RESID 34 (L): N 120.735 120.735 119.348 1.387 RESID 34 (L): HA 4.353 4.353 3.925 0.428 RESID 34 (L): CA 58.189 58.189 58.346 -0.158 RESID 34 (L): CB 41.123 41.123 41.217 -0.094 RESID 34 (L): H 8.023 8.023 7.127 0.896 RESID 35 (L): N 119.128 119.128 119.954 -0.826 RESID 35 (L): HA 3.988 3.988 3.752 0.236 RESID 35 (L): C 177.882 177.882 178.693 -0.811 RESID 35 (L): CA 58.291 58.291 58.288 0.003 RESID 35 (L): CB 42.945 42.945 41.157 1.788 RESID 35 (L): H 7.899 7.899 7.831 0.068 RESID 36 (S): N 113.151 113.151 113.112 0.039 RESID 36 (S): HA 4.135 4.135 4.088 0.047 RESID 36 (S): C 177.882 177.882 177.000 0.882 RESID 36 (S): CA 61.621 61.621 61.891 -0.270 RESID 36 (S): CB 63.041 63.041 62.758 0.283 RESID 36 (S): H 8.409 8.409 8.147 0.262 RESID 37 (S): N 117.184 117.184 117.081 0.103 RESID 37 (S): HA 4.351 4.351 4.135 0.216 RESID 37 (S): C 177.383 177.383 176.889 0.494 RESID 37 (S): CA 61.889 61.889 61.965 -0.076 RESID 37 (S): CB 63.070 63.070 62.973 0.097 RESID 37 (S): H 8.018 8.018 7.840 0.178 RESID 38 (E): N 123.329 123.329 120.887 2.442 RESID 38 (E): HA 4.252 4.252 4.095 0.157 RESID 38 (E): C 175.840 175.840 179.145 -3.305 RESID 38 (E): CA 59.734 59.734 59.105 0.629 RESID 38 (E): CB 29.438 29.438 29.809 -0.371 RESID 38 (E): H 7.807 7.807 8.179 -0.372 RESID 39 (I): N 118.114 118.114 116.927 1.187 RESID 39 (I): HA 3.597 3.597 3.667 -0.070 RESID 39 (I): C 178.523 178.523 177.460 1.063 RESID 39 (I): CA 66.420 66.420 65.216 1.204 RESID 39 (I): CB 37.395 37.395 37.167 0.228 RESID 39 (I): H 8.243 8.243 8.516 -0.273 RESID 40 (N): N 118.640 118.640 118.203 0.437 RESID 40 (N): HA 4.521 4.521 4.326 0.195 RESID 40 (N): C 178.024 178.024 177.250 0.774 RESID 40 (N): CA 57.435 57.435 56.174 1.261 RESID 40 (N): CB 39.212 39.212 37.841 1.371 RESID 40 (N): H 8.324 8.324 8.120 0.204 RESID 41 (D): N 121.895 121.895 120.643 1.252 RESID 41 (D): HA 4.402 4.402 4.453 -0.051 RESID 41 (D): C 178.499 178.499 178.083 0.416 RESID 41 (D): CA 57.680 57.680 56.733 0.947 RESID 41 (D): CB 40.018 40.018 40.559 -0.541 RESID 41 (D): H 8.465 8.465 7.861 0.604 RESID 42 (I): N 122.044 122.044 120.346 1.698 RESID 42 (I): HA 4.238 4.238 3.928 0.310 RESID 42 (I): C 180.184 180.184 178.134 2.050 RESID 42 (I): CA 64.005 64.005 63.856 0.148 RESID 42 (I): CB 38.722 38.722 38.336 0.386 RESID 42 (I): H 8.071 8.071 7.660 0.411 RESID 43 (E): N 121.312 121.312 119.166 2.146 RESID 43 (E): HA 4.003 4.003 4.093 -0.090 RESID 43 (E): C 179.211 179.211 178.429 0.782 RESID 43 (E): CA 59.853 59.853 59.339 0.514 RESID 43 (E): CB 29.605 29.605 29.831 -0.226 RESID 43 (E): H 8.941 8.941 8.317 0.624 RESID 44 (T): N 107.881 107.881 110.713 -2.832 RESID 44 (T): HA 4.511 4.511 4.406 0.105 RESID 44 (T): C 175.911 175.911 176.182 -0.271 RESID 44 (T): CA 62.939 62.939 62.485 0.454 RESID 44 (T): CB 70.591 70.591 69.514 1.077 RESID 44 (T): H 8.259 8.259 8.113 0.146 RESID 45 (G): N 109.679 109.679 109.881 -0.202 RESID 45 (G): C 174.796 174.796 174.202 0.594 RESID 45 (G): CA 45.861 45.861 45.406 0.455 RESID 45 (G): H 7.828 7.828 8.046 -0.218 RESID 46 (T): N 116.423 116.423 110.236 6.187 RESID 46 (T): HA 4.239 4.239 3.897 0.342 RESID 46 (T): C 174.060 174.060 174.542 -0.482 RESID 46 (T): CA 64.711 64.711 62.675 2.036 RESID 46 (T): CB 68.841 68.841 66.974 1.867 RESID 46 (T): H 8.282 8.282 7.492 0.790 RESID 47 (K): N 119.717 119.717 121.441 -1.724 RESID 47 (K): HA 4.500 4.500 4.175 0.325 RESID 47 (K): C 173.917 173.917 176.255 -2.338 RESID 47 (K): CA 55.089 55.089 56.204 -1.115 RESID 47 (K): CB 35.769 35.769 33.023 2.746 RESID 47 (K): H 7.471 7.471 7.961 -0.490 RESID 48 (N): N 121.245 121.245 119.664 1.581 RESID 48 (N): HA 5.004 5.004 5.049 -0.045 RESID 48 (N): C 174.368 174.368 173.986 0.382 RESID 48 (N): CA 52.933 52.933 52.890 0.043 RESID 48 (N): CB 40.185 40.185 41.758 -1.573 RESID 48 (N): H 8.609 8.609 8.330 0.279 RESID 49 (V): N 118.914 118.914 121.701 -2.787 RESID 49 (V): HA 4.554 4.554 4.290 0.264 RESID 49 (V): C 174.511 174.511 174.452 0.059 RESID 49 (V): CA 60.134 60.134 61.725 -1.591 RESID 49 (V): CB 35.853 35.853 34.637 1.216 RESID 49 (V): H 8.157 8.157 8.203 -0.046 RESID 50 (D): N 121.965 121.965 125.004 -3.039 RESID 50 (D): HA 4.675 4.675 4.611 0.064 RESID 50 (D): C 176.695 176.695 176.791 -0.096 RESID 50 (D): CA 54.310 54.310 53.904 0.406 RESID 50 (D): CB 42.017 42.017 39.406 2.611 RESID 50 (D): H 8.345 8.345 8.763 -0.418 RESID 51 (G): N 109.036 109.036 111.617 -2.581 RESID 51 (G): C 176.718 176.718 176.099 0.619 RESID 51 (G): CA 47.940 47.940 45.703 2.237 RESID 51 (G): H 8.924 8.924 8.346 0.578 RESID 52 (T): N 118.002 118.002 116.155 1.847 RESID 52 (T): HA 4.439 4.439 4.011 0.428 RESID 52 (T): C 176.576 176.576 176.034 0.542 RESID 52 (T): CA 66.336 66.336 66.944 -0.608 RESID 52 (T): CB 68.508 68.508 68.647 -0.139 RESID 52 (T): H 8.402 8.402 8.110 0.292 RESID 53 (T): N 121.770 121.770 116.260 5.510 RESID 53 (T): HA 4.234 4.234 4.138 0.096 RESID 53 (T): C 175.721 175.721 176.153 -0.432 RESID 53 (T): CB 67.655 67.655 68.593 -0.938 RESID 53 (T): H 8.279 8.279 8.366 -0.087 RESID 54 (Y): N 120.996 120.996 120.214 0.782 RESID 54 (Y): HA 3.938 3.938 4.067 -0.129 RESID 54 (Y): CA 61.926 61.926 61.916 0.010 RESID 54 (Y): CB 38.198 38.198 37.909 0.289 RESID 54 (Y): H 8.338 8.338 8.300 0.038 RESID 55 (K): N 117.094 117.094 118.707 -1.613 RESID 55 (K): HA 3.929 3.929 3.968 -0.039 RESID 55 (K): C 179.828 179.828 178.922 0.906 RESID 55 (K): CA 59.596 59.596 59.322 0.274 RESID 55 (K): CB 32.312 32.312 32.151 0.161 RESID 55 (K): H 8.008 8.008 8.513 -0.505 RESID 56 (K): N 120.091 120.091 120.051 0.040 RESID 56 (K): HA 4.087 4.087 4.085 0.002 RESID 56 (K): C 179.425 179.425 179.359 0.066 RESID 56 (K): CA 59.912 59.912 59.643 0.269 RESID 56 (K): CB 32.549 32.549 32.236 0.313 RESID 56 (K): H 7.973 7.973 8.220 -0.247 RESID 57 (L): N 121.220 121.220 119.493 1.727 RESID 57 (L): HA 3.934 3.934 4.334 -0.400 RESID 57 (L): C 178.451 178.451 179.178 -0.727 RESID 57 (L): CA 58.533 58.533 57.090 1.443 RESID 57 (L): CB 40.251 40.251 41.087 -0.836 RESID 57 (L): H 8.351 8.351 8.138 0.213 RESID 58 (V): N 119.598 119.598 120.859 -1.261 RESID 58 (V): HA 3.618 3.618 4.105 -0.487 RESID 58 (V): C 178.143 178.143 178.114 0.029 RESID 58 (V): CA 67.175 67.175 65.717 1.458 RESID 58 (V): CB 31.604 31.604 31.614 -0.010 RESID 58 (V): H 8.168 8.168 8.670 -0.502 RESID 59 (T): N 116.109 116.109 116.683 -0.574 RESID 59 (T): HA 4.342 4.342 4.084 0.258 RESID 59 (T): C 176.908 176.908 177.064 -0.156 RESID 59 (T): CA 67.089 67.089 65.835 1.254 RESID 59 (T): CB 69.008 69.008 68.538 0.470 RESID 59 (T): H 8.039 8.039 8.341 -0.302 RESID 60 (L): N 123.250 123.250 122.604 0.646 RESID 60 (L): HA 4.197 4.197 3.972 0.225 RESID 60 (L): C 177.739 177.739 178.314 -0.575 RESID 60 (L): CA 58.495 58.495 58.926 -0.431 RESID 60 (L): CB 42.383 42.383 40.792 1.591 RESID 60 (L): H 7.983 7.983 8.067 -0.084 RESID 61 (Y): N 120.339 120.339 118.352 1.987 RESID 61 (Y): HA 4.285 4.285 4.208 0.077 RESID 61 (Y): C 177.478 177.478 177.777 -0.299 RESID 61 (Y): CA 61.429 61.429 60.874 0.555 RESID 61 (Y): CB 38.685 38.685 37.655 1.030 RESID 61 (Y): H 8.715 8.715 7.737 0.978 RESID 62 (D): N 119.058 119.058 119.465 -0.407 RESID 62 (D): HA 4.241 4.241 4.072 0.169 RESID 62 (D): C 178.428 178.428 177.726 0.702 RESID 62 (D): CA 57.563 57.563 56.308 1.255 RESID 62 (D): CB 40.185 40.185 40.479 -0.294 RESID 62 (D): H 8.509 8.509 7.664 0.845 RESID 63 (R): N 119.499 119.499 116.390 3.109 RESID 63 (R): HA 4.101 4.101 4.619 -0.518 RESID 63 (R): C 178.428 178.428 177.952 0.476 RESID 63 (R): CA 59.472 59.472 56.544 2.928 RESID 63 (R): CB 29.855 29.855 30.479 -0.624 RESID 63 (R): H 7.903 7.903 7.832 0.071 RESID 64 (F): N 116.539 116.539 123.102 -6.563 RESID 64 (F): HA 4.386 4.386 4.441 -0.055 RESID 64 (F): C 177.336 177.336 177.121 0.215 RESID 64 (F): CA 60.517 60.517 61.266 -0.749 RESID 64 (F): CB 39.768 39.768 39.386 0.382 RESID 64 (F): H 8.026 8.026 8.902 -0.876 RESID 65 (R): N 118.054 118.054 117.651 0.403 RESID 65 (R): HA 4.082 4.082 3.975 0.107 RESID 65 (R): C 176.742 176.742 177.602 -0.860 RESID 65 (R): CA 57.845 57.845 58.002 -0.157 RESID 65 (R): CB 30.438 30.438 30.093 0.345 RESID 65 (R): H 7.881 7.881 7.956 -0.075 RESID 66 (F): N 118.576 118.576 117.116 1.460 RESID 66 (F): HA 4.814 4.814 4.688 0.126 RESID 66 (F): C 175.793 175.793 177.327 -1.534 RESID 66 (F): CA 57.294 57.294 59.290 -1.996 RESID 66 (F): CB 39.601 39.601 39.068 0.533 RESID 66 (F): H 8.036 8.036 7.570 0.466 RESID 67 (E): N 121.344 121.344 119.139 2.205 RESID 67 (E): HA 4.331 4.331 4.369 -0.038 RESID 67 (E): C 175.199 175.199 177.038 -1.839 RESID 67 (E): CA 56.906 56.906 57.129 -0.223 RESID 67 (E): CB 30.271 30.271 30.294 -0.023 RESID 67 (E): H 8.102 8.102 7.962 0.140 N HA C CA CB H RESID 4 (M): 0.205 -0.040 0.854 0.750 -0.244 0.678 RESID 5 (R): 1.474 -0.213 1.190 0.900 -2.123 0.031 RESID 6 (M): 0.604 -0.153 0.219 1.474 0.642 0.016 RESID 7 (S): 1.376 0.457 1.264 -2.429 1.409 -0.038 RESID 8 (L): 6.013 -0.454 1.972 1.591 -0.533 0.631 RESID 9 (I): -1.929 -0.024 0.211 0.643 -0.449 -0.578 RESID 10 (G): 4.981 ----- -0.002 0.738 ----- 0.045 RESID 11 (E): -0.026 -0.185 0.483 0.273 -1.099 -0.355 RESID 12 (R): 2.192 0.086 0.293 -0.137 4.035 -0.644 RESID 13 (F): -0.481 0.676 -0.922 -0.260 1.415 -0.005 RESID 14 (T): 0.152 1.326 -1.060 -4.982 2.638 1.441 RESID 15 (E): 2.830 -0.220 1.613 2.777 -0.555 0.541 RESID 16 (E): 0.569 -0.612 2.015 4.602 0.555 0.216 RESID 17 (E): -0.107 -0.373 0.758 1.352 0.498 0.211 RESID 18 (Q): -0.953 -0.243 -0.216 1.657 1.445 0.148 RESID 19 (K): -3.957 -0.120 0.235 -2.431 0.574 0.311 RESID 20 (L): 0.699 -0.093 -0.196 1.516 1.685 -0.192 RESID 21 (L): -3.571 -0.136 -0.233 -1.928 1.641 -0.424 RESID 22 (L): -1.562 -0.158 -0.424 0.410 0.264 0.397 RESID 23 (N): -0.892 -0.053 -0.011 0.726 0.204 0.042 RESID 24 (I): 3.212 -0.152 ----- 2.053 0.117 -0.088 RESID 25 (L): -0.820 -0.005 ----- 0.481 -4.482 0.378 RESID 26 (I): ----- 0.704 -1.071 -6.565 0.631 ----- RESID 27 (N): 3.686 0.113 2.057 -0.029 2.746 -0.074 RESID 28 (H): -4.872 -0.090 ----- -0.265 ----- 0.856 RESID 30 (Y): ----- 0.419 -0.359 -1.763 0.219 ----- RESID 31 (A): -1.600 -0.238 -0.316 1.579 0.071 -0.640 RESID 32 (I): -3.799 0.060 0.081 0.871 0.030 -0.085 RESID 33 (E): 1.172 0.191 0.349 -0.704 -0.159 -0.315 RESID 34 (L): 1.387 0.428 ----- -0.158 -0.094 0.896 RESID 35 (L): -0.826 0.236 -0.811 0.003 1.788 0.068 RESID 36 (S): 0.039 0.047 0.882 -0.270 0.283 0.262 RESID 37 (S): 0.103 0.216 0.494 -0.076 0.097 0.178 RESID 38 (E): 2.442 0.157 -3.305 0.629 -0.371 -0.372 RESID 39 (I): 1.187 -0.070 1.063 1.204 0.228 -0.273 RESID 40 (N): 0.437 0.195 0.774 1.261 1.371 0.204 RESID 41 (D): 1.252 -0.051 0.416 0.947 -0.541 0.604 RESID 42 (I): 1.698 0.310 2.050 0.148 0.386 0.411 RESID 43 (E): 2.146 -0.090 0.782 0.514 -0.226 0.624 RESID 44 (T): -2.832 0.105 -0.271 0.454 1.077 0.146 RESID 45 (G): -0.202 ----- 0.594 0.455 ----- -0.218 RESID 46 (T): 6.187 0.342 -0.482 2.036 1.867 0.790 RESID 47 (K): -1.724 0.325 -2.338 -1.115 2.746 -0.490 RESID 48 (N): 1.581 -0.045 0.382 0.043 -1.573 0.279 RESID 49 (V): -2.787 0.264 0.059 -1.591 1.216 -0.046 RESID 50 (D): -3.039 0.064 -0.096 0.406 2.611 -0.418 RESID 51 (G): -2.581 ----- 0.619 2.237 ----- 0.578 RESID 52 (T): 1.847 0.428 0.542 -0.608 -0.139 0.292 RESID 53 (T): 5.510 0.096 -0.432 ----- -0.938 -0.087 RESID 54 (Y): 0.782 -0.129 ----- 0.010 0.289 0.038 RESID 55 (K): -1.613 -0.039 0.906 0.274 0.161 -0.505 RESID 56 (K): 0.040 0.002 0.066 0.269 0.313 -0.247 RESID 57 (L): 1.727 -0.400 -0.727 1.443 -0.836 0.213 RESID 58 (V): -1.261 -0.487 0.029 1.458 -0.010 -0.502 RESID 59 (T): -0.574 0.258 -0.156 1.254 0.470 -0.302 RESID 60 (L): 0.646 0.225 -0.575 -0.431 1.591 -0.084 RESID 61 (Y): 1.987 0.077 -0.299 0.555 1.030 0.978 RESID 62 (D): -0.407 0.169 0.702 1.255 -0.294 0.845 RESID 63 (R): 3.109 -0.518 0.476 2.928 -0.624 0.071 RESID 64 (F): -6.563 -0.055 0.215 -0.749 0.382 -0.876 RESID 65 (R): 0.403 0.107 -0.860 -0.157 0.345 -0.075 RESID 66 (F): 1.460 0.126 -1.534 -1.996 0.533 0.466 RESID 67 (E): 2.205 -0.038 -1.839 -0.223 -0.023 0.140 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 61 Average Difference: -0.301 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 66 Average Difference: -0.061 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 59 Average Difference: -0.132 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.685 ppm Count: 63 Average Difference: -0.256 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 60 Average Difference: -0.376 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 61 Average Difference: -0.100 +/- 0.458 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.626 -0.019 RESID 3 (H): C 175.119 175.119 174.345 0.774 RESID 3 (H): CA 56.519 56.519 55.481 1.038 RESID 3 (H): CB 30.438 30.438 31.645 -1.207 RESID 4 (M): N 121.890 121.890 122.519 -0.629 RESID 4 (M): HA 4.476 4.476 4.274 0.202 RESID 4 (M): C 175.983 175.983 175.683 0.300 RESID 4 (M): CA 56.072 56.072 55.063 1.008 RESID 4 (M): CB 32.937 32.937 31.360 1.577 RESID 4 (M): H 8.432 8.432 7.569 0.863 RESID 5 (R): N 122.679 122.679 121.803 0.876 RESID 5 (R): HA 4.366 4.366 4.236 0.130 RESID 5 (R): C 176.386 176.386 176.568 -0.182 RESID 5 (R): CA 56.685 56.685 56.967 -0.282 RESID 5 (R): CB 30.854 30.854 31.138 -0.284 RESID 5 (R): H 8.480 8.480 7.964 0.516 RESID 6 (M): N 121.708 121.708 121.991 -0.283 RESID 6 (M): HA 4.510 4.510 4.572 -0.062 RESID 6 (M): C 176.339 176.339 176.224 0.115 RESID 6 (M): CA 56.095 56.095 54.419 1.676 RESID 6 (M): CB 32.854 32.854 31.711 1.143 RESID 6 (M): H 8.529 8.529 8.456 0.073 RESID 7 (S): N 116.474 116.474 115.131 1.343 RESID 7 (S): HA 4.600 4.600 4.093 0.507 RESID 7 (S): C 174.629 174.629 173.660 0.969 RESID 7 (S): CA 58.595 58.595 60.952 -2.357 RESID 7 (S): CB 64.101 64.101 62.505 1.597 RESID 7 (S): H 8.351 8.351 8.263 0.088 RESID 8 (L): N 123.790 123.790 120.964 2.826 RESID 8 (L): HA 4.441 4.441 4.655 -0.214 RESID 8 (L): C 178.072 178.072 176.038 2.034 RESID 8 (L): CA 55.504 55.504 53.947 1.557 RESID 8 (L): CB 42.156 42.156 42.391 -0.235 RESID 8 (L): H 8.416 8.416 7.886 0.530 RESID 9 (I): N 120.390 120.390 120.172 0.218 RESID 9 (I): HA 4.042 4.042 3.920 0.122 RESID 9 (I): C 177.051 177.051 177.482 -0.431 RESID 9 (I): CA 63.255 63.255 62.695 0.560 RESID 9 (I): CB 38.102 38.102 38.654 -0.552 RESID 9 (I): H 8.128 8.128 8.291 -0.163 RESID 10 (G): N 109.855 109.855 104.220 5.635 RESID 10 (G): C 174.748 174.748 174.045 0.703 RESID 10 (G): CA 46.080 46.080 45.451 0.629 RESID 10 (G): H 8.480 8.480 8.582 -0.102 RESID 11 (E): N 118.723 118.723 118.150 0.573 RESID 11 (E): HA 4.279 4.279 3.981 0.298 RESID 11 (E): C 176.742 176.742 175.383 1.359 RESID 11 (E): CA 56.762 56.762 55.596 1.166 RESID 11 (E): CB 30.188 30.188 29.989 0.199 RESID 11 (E): H 7.888 7.888 7.745 0.143 RESID 12 (R): N 118.996 118.996 116.745 2.251 RESID 12 (R): HA 4.291 4.291 4.036 0.255 RESID 12 (R): C 175.603 175.603 175.258 0.345 RESID 12 (R): CA 56.512 56.512 56.619 -0.107 RESID 12 (R): CB 31.604 31.604 27.101 4.503 RESID 12 (R): H 7.888 7.888 8.178 -0.290 RESID 13 (F): N 118.509 118.509 116.165 2.344 RESID 13 (F): HA 5.227 5.227 4.484 0.743 RESID 13 (F): C 176.790 176.790 178.153 -1.363 RESID 13 (F): CA 56.622 56.622 56.418 0.204 RESID 13 (F): CB 41.655 41.655 38.626 3.029 RESID 13 (F): H 8.098 8.098 7.528 0.570 RESID 14 (T): N 116.065 116.065 115.543 0.522 RESID 14 (T): HA 4.963 4.963 3.879 1.084 RESID 14 (T): C 175.626 175.626 175.885 -0.259 RESID 14 (T): CA 61.214 61.214 65.868 -4.654 RESID 14 (T): CB 71.198 71.198 68.931 2.267 RESID 14 (T): H 9.560 9.560 8.748 0.812 RESID 15 (E): N 122.039 122.039 116.941 5.098 RESID 15 (E): HA 4.034 4.034 4.200 -0.166 RESID 15 (E): C 178.903 178.903 177.725 1.178 RESID 15 (E): CA 60.868 60.868 58.256 2.612 RESID 15 (E): CB 29.272 29.272 29.568 -0.296 RESID 15 (E): H 9.204 9.204 8.376 0.828 RESID 16 (E): N 118.330 118.330 117.275 1.055 RESID 16 (E): HA 4.053 4.053 4.683 -0.630 RESID 16 (E): C 179.496 179.496 177.450 2.046 RESID 16 (E): CA 59.928 59.928 55.385 4.543 RESID 16 (E): CB 29.772 29.772 29.261 0.511 RESID 16 (E): H 8.530 8.530 8.092 0.438 RESID 17 (E): N 120.584 120.584 120.285 0.299 RESID 17 (E): HA 3.866 3.866 4.199 -0.333 RESID 17 (E): C 178.333 178.333 177.690 0.643 RESID 17 (E): CA 59.844 59.844 58.540 1.304 RESID 17 (E): CB 29.772 29.772 29.465 0.307 RESID 17 (E): H 7.837 7.837 7.848 -0.011 RESID 18 (Q): N 117.442 117.442 118.727 -1.285 RESID 18 (Q): HA 3.655 3.655 3.934 -0.279 RESID 18 (Q): C 177.716 177.716 178.014 -0.298 RESID 18 (Q): CA 60.178 60.178 58.524 1.654 RESID 18 (Q): CB 28.855 28.855 27.516 1.339 RESID 18 (Q): H 8.668 8.668 8.487 0.181 RESID 19 (K): N 117.910 117.910 121.990 -4.080 RESID 19 (K): HA 3.984 3.984 4.079 -0.095 RESID 19 (K): C 178.808 178.808 178.477 0.331 RESID 19 (K): CA 56.256 56.256 58.804 -2.549 RESID 19 (K): CB 32.132 32.132 31.587 0.545 RESID 19 (K): H 7.962 7.962 7.550 0.412 RESID 20 (L): N 120.585 120.585 119.058 1.527 RESID 20 (L): HA 4.135 4.135 4.245 -0.110 RESID 20 (L): C 179.282 179.282 179.345 -0.063 RESID 20 (L): CA 58.595 58.595 57.007 1.588 RESID 20 (L): CB 42.184 42.184 40.491 1.693 RESID 20 (L): H 7.837 7.837 8.018 -0.181 RESID 21 (L): N 117.443 117.443 121.480 -4.037 RESID 21 (L): HA 3.831 3.831 3.999 -0.168 RESID 21 (L): C 178.594 178.594 178.456 0.138 RESID 21 (L): CA 56.298 56.298 58.454 -2.156 RESID 21 (L): CB 42.388 42.388 41.353 1.035 RESID 21 (L): H 7.916 7.916 8.518 -0.602 RESID 22 (L): N 118.607 118.607 119.710 -1.103 RESID 22 (L): HA 3.880 3.880 3.975 -0.095 RESID 22 (L): C 178.119 178.119 178.445 -0.326 RESID 22 (L): CA 58.181 58.181 58.033 0.148 RESID 22 (L): CB 41.948 41.948 41.506 0.442 RESID 22 (L): H 8.402 8.402 8.028 0.374 RESID 23 (N): N 116.295 116.295 118.173 -1.878 RESID 23 (N): HA 4.429 4.429 4.339 0.090 RESID 23 (N): C 177.811 177.811 178.259 -0.448 RESID 23 (N): CA 56.735 56.735 56.330 0.405 RESID 23 (N): CB 38.685 38.685 38.259 0.426 RESID 23 (N): H 8.203 8.203 8.103 0.100 RESID 24 (I): N 118.220 118.220 116.732 1.488 RESID 24 (I): HA 3.956 3.956 3.844 0.112 RESID 24 (I): CA 64.896 64.896 64.126 0.770 RESID 24 (I): CB 38.326 38.326 37.783 0.543 RESID 24 (I): H 7.686 7.686 7.888 -0.202 RESID 25 (L): N 119.933 119.933 121.188 -1.255 RESID 25 (L): HA 4.165 4.165 4.149 0.016 RESID 25 (L): CA 57.264 57.264 57.593 -0.329 RESID 25 (L): CB 38.198 38.198 41.971 -3.773 RESID 25 (L): H 8.036 8.036 7.983 0.053 RESID 26 (I): HA 4.859 4.859 3.833 1.026 RESID 26 (I): C 175.243 175.243 177.353 -2.110 RESID 26 (I): CA 53.902 53.902 63.702 -9.800 RESID 26 (I): CB 39.352 39.352 38.066 1.286 RESID 27 (N): N 120.911 120.911 115.381 5.530 RESID 27 (N): HA 4.658 4.658 4.859 -0.201 RESID 27 (N): C 176.874 176.874 174.626 2.248 RESID 27 (N): CA 54.463 54.463 53.209 1.254 RESID 27 (N): CB 41.474 41.474 40.749 0.725 RESID 27 (N): H 8.299 8.299 8.101 0.198 RESID 28 (H): N 109.473 109.473 118.120 -8.647 RESID 28 (H): HA 4.663 4.663 4.314 0.349 RESID 28 (H): CA 54.408 54.408 57.958 -3.550 RESID 28 (H): H 8.412 8.412 8.270 0.142 RESID 30 (Y): HA 4.762 4.762 4.136 0.626 RESID 30 (Y): C 176.813 176.813 176.921 -0.108 RESID 30 (Y): CA 58.848 58.848 59.092 -0.244 RESID 30 (Y): CB 39.268 39.268 38.077 1.191 RESID 31 (A): N 121.635 121.635 120.727 0.908 RESID 31 (A): HA 3.629 3.629 3.852 -0.223 RESID 31 (A): C 178.631 178.631 178.146 0.485 RESID 31 (A): CA 56.601 56.601 54.848 1.753 RESID 31 (A): CB 18.192 18.192 18.307 -0.115 RESID 31 (A): H 7.979 7.979 8.890 -0.911 RESID 32 (I): N 114.598 114.598 118.010 -3.412 RESID 32 (I): HA 3.626 3.626 3.747 -0.121 RESID 32 (I): C 177.621 177.621 177.203 0.418 RESID 32 (I): CA 64.812 64.812 62.868 1.944 RESID 32 (I): CB 37.519 37.519 36.318 1.202 RESID 32 (I): H 7.775 7.775 8.254 -0.479 RESID 33 (E): N 121.947 121.947 120.026 1.921 RESID 33 (E): HA 4.056 4.056 3.918 0.138 RESID 33 (E): C 179.211 179.211 179.139 0.072 RESID 33 (E): CA 59.043 59.043 59.538 -0.496 RESID 33 (E): CB 29.022 29.022 28.335 0.687 RESID 33 (E): H 7.429 7.429 8.553 -1.124 RESID 34 (L): N 120.735 120.735 118.236 2.499 RESID 34 (L): HA 4.353 4.353 3.954 0.399 RESID 34 (L): CA 58.189 58.189 57.398 0.791 RESID 34 (L): CB 41.123 41.123 41.248 -0.125 RESID 34 (L): H 8.023 8.023 6.981 1.042 RESID 35 (L): N 119.128 119.128 120.613 -1.485 RESID 35 (L): HA 3.988 3.988 3.792 0.196 RESID 35 (L): C 177.882 177.882 178.803 -0.921 RESID 35 (L): CA 58.291 58.291 58.179 0.112 RESID 35 (L): CB 42.945 42.945 41.249 1.696 RESID 35 (L): H 7.899 7.899 7.739 0.160 RESID 36 (S): N 113.151 113.151 112.949 0.202 RESID 36 (S): HA 4.135 4.135 4.064 0.071 RESID 36 (S): C 177.882 177.882 176.932 0.950 RESID 36 (S): CA 61.621 61.621 61.868 -0.247 RESID 36 (S): CB 63.041 63.041 62.698 0.343 RESID 36 (S): H 8.409 8.409 8.166 0.243 RESID 37 (S): N 117.184 117.184 117.223 -0.039 RESID 37 (S): HA 4.351 4.351 4.038 0.313 RESID 37 (S): C 177.383 177.383 176.548 0.835 RESID 37 (S): CA 61.889 61.889 61.527 0.362 RESID 37 (S): CB 63.070 63.070 62.869 0.201 RESID 37 (S): H 8.018 8.018 7.880 0.138 RESID 38 (E): N 123.329 123.329 121.098 2.231 RESID 38 (E): HA 4.252 4.252 4.089 0.163 RESID 38 (E): C 175.840 175.840 179.294 -3.454 RESID 38 (E): CA 59.734 59.734 59.406 0.328 RESID 38 (E): CB 29.438 29.438 29.729 -0.291 RESID 38 (E): H 7.807 7.807 8.116 -0.309 RESID 39 (I): N 118.114 118.114 116.588 1.526 RESID 39 (I): HA 3.597 3.597 3.672 -0.075 RESID 39 (I): C 178.523 178.523 177.506 1.017 RESID 39 (I): CA 66.420 66.420 65.209 1.211 RESID 39 (I): CB 37.395 37.395 37.162 0.233 RESID 39 (I): H 8.243 8.243 8.474 -0.231 RESID 40 (N): N 118.640 118.640 118.303 0.337 RESID 40 (N): HA 4.521 4.521 4.324 0.197 RESID 40 (N): C 178.024 178.024 177.301 0.723 RESID 40 (N): CA 57.435 57.435 56.203 1.232 RESID 40 (N): CB 39.212 39.212 37.840 1.372 RESID 40 (N): H 8.324 8.324 8.109 0.215 RESID 41 (D): N 121.895 121.895 120.692 1.203 RESID 41 (D): HA 4.402 4.402 4.466 -0.064 RESID 41 (D): C 178.499 178.499 178.127 0.372 RESID 41 (D): CA 57.680 57.680 56.755 0.925 RESID 41 (D): CB 40.018 40.018 40.562 -0.544 RESID 41 (D): H 8.465 8.465 7.881 0.584 RESID 42 (I): N 122.044 122.044 120.404 1.640 RESID 42 (I): HA 4.238 4.238 4.089 0.149 RESID 42 (I): C 180.184 180.184 178.186 1.998 RESID 42 (I): CA 64.005 64.005 63.883 0.122 RESID 42 (I): CB 38.722 38.722 38.355 0.367 RESID 42 (I): H 8.071 8.071 7.693 0.378 RESID 43 (E): N 121.312 121.312 119.103 2.209 RESID 43 (E): HA 4.003 4.003 4.115 -0.112 RESID 43 (E): C 179.211 179.211 178.410 0.801 RESID 43 (E): CA 59.853 59.853 59.286 0.567 RESID 43 (E): CB 29.605 29.605 29.860 -0.255 RESID 43 (E): H 8.941 8.941 8.286 0.655 RESID 44 (T): N 107.881 107.881 111.174 -3.293 RESID 44 (T): HA 4.511 4.511 4.508 0.003 RESID 44 (T): C 175.911 175.911 176.240 -0.329 RESID 44 (T): CA 62.939 62.939 63.043 -0.104 RESID 44 (T): CB 70.591 70.591 69.534 1.058 RESID 44 (T): H 8.259 8.259 8.219 0.040 RESID 45 (G): N 109.679 109.679 109.807 -0.128 RESID 45 (G): C 174.796 174.796 174.648 0.148 RESID 45 (G): CA 45.861 45.861 46.022 -0.161 RESID 45 (G): H 7.828 7.828 8.194 -0.366 RESID 46 (T): N 116.423 116.423 112.324 4.099 RESID 46 (T): HA 4.239 4.239 4.002 0.237 RESID 46 (T): C 174.060 174.060 173.982 0.078 RESID 46 (T): CA 64.711 64.711 63.058 1.653 RESID 46 (T): CB 68.841 68.841 66.808 2.033 RESID 46 (T): H 8.282 8.282 7.537 0.745 RESID 47 (K): N 119.717 119.717 121.395 -1.678 RESID 47 (K): HA 4.500 4.500 4.171 0.329 RESID 47 (K): C 173.917 173.917 176.036 -2.119 RESID 47 (K): CA 55.089 55.089 55.949 -0.860 RESID 47 (K): CB 35.769 35.769 32.736 3.033 RESID 47 (K): H 7.471 7.471 8.120 -0.649 RESID 48 (N): N 121.245 121.245 120.013 1.232 RESID 48 (N): HA 5.004 5.004 4.790 0.214 RESID 48 (N): C 174.368 174.368 173.611 0.757 RESID 48 (N): CA 52.933 52.933 53.270 -0.337 RESID 48 (N): CB 40.185 40.185 40.383 -0.198 RESID 48 (N): H 8.609 8.609 8.483 0.126 RESID 49 (V): N 118.914 118.914 119.552 -0.638 RESID 49 (V): HA 4.554 4.554 4.551 0.003 RESID 49 (V): C 174.511 174.511 174.879 -0.368 RESID 49 (V): CA 60.134 60.134 60.528 -0.394 RESID 49 (V): CB 35.853 35.853 33.663 2.190 RESID 49 (V): H 8.157 8.157 8.165 -0.008 RESID 50 (D): N 121.965 121.965 120.801 1.164 RESID 50 (D): HA 4.675 4.675 4.576 0.099 RESID 50 (D): C 176.695 176.695 178.150 -1.455 RESID 50 (D): CA 54.310 54.310 54.661 -0.351 RESID 50 (D): CB 42.017 42.017 41.947 0.070 RESID 50 (D): H 8.345 8.345 8.342 0.003 RESID 51 (G): N 109.036 109.036 106.814 2.222 RESID 51 (G): C 176.718 176.718 176.131 0.587 RESID 51 (G): CA 47.940 47.940 46.953 0.987 RESID 51 (G): H 8.924 8.924 8.517 0.407 RESID 52 (T): N 118.002 118.002 118.565 -0.563 RESID 52 (T): HA 4.439 4.439 3.863 0.576 RESID 52 (T): C 176.576 176.576 176.465 0.111 RESID 52 (T): CA 66.336 66.336 67.582 -1.246 RESID 52 (T): CB 68.508 68.508 68.715 -0.207 RESID 52 (T): H 8.402 8.402 8.018 0.384 RESID 53 (T): N 121.770 121.770 116.596 5.174 RESID 53 (T): HA 4.234 4.234 4.129 0.105 RESID 53 (T): C 175.721 175.721 176.374 -0.653 RESID 53 (T): CB 67.655 67.655 68.561 -0.906 RESID 53 (T): H 8.279 8.279 7.903 0.376 RESID 54 (Y): N 120.996 120.996 120.975 0.021 RESID 54 (Y): HA 3.938 3.938 4.059 -0.121 RESID 54 (Y): CA 61.926 61.926 62.079 -0.153 RESID 54 (Y): CB 38.198 38.198 37.716 0.482 RESID 54 (Y): H 8.338 8.338 7.966 0.372 RESID 55 (K): N 117.094 117.094 118.725 -1.631 RESID 55 (K): HA 3.929 3.929 3.985 -0.056 RESID 55 (K): C 179.828 179.828 178.894 0.934 RESID 55 (K): CA 59.596 59.596 59.233 0.363 RESID 55 (K): CB 32.312 32.312 32.134 0.178 RESID 55 (K): H 8.008 8.008 8.519 -0.511 RESID 56 (K): N 120.091 120.091 120.059 0.032 RESID 56 (K): HA 4.087 4.087 3.989 0.098 RESID 56 (K): C 179.425 179.425 179.037 0.388 RESID 56 (K): CA 59.912 59.912 59.750 0.162 RESID 56 (K): CB 32.549 32.549 32.182 0.367 RESID 56 (K): H 7.973 7.973 8.046 -0.074 RESID 57 (L): N 121.220 121.220 119.816 1.404 RESID 57 (L): HA 3.934 3.934 4.153 -0.219 RESID 57 (L): C 178.451 178.451 178.751 -0.300 RESID 57 (L): CA 58.533 58.533 57.662 0.871 RESID 57 (L): CB 40.251 40.251 42.161 -1.910 RESID 57 (L): H 8.351 8.351 7.823 0.528 RESID 58 (V): N 119.598 119.598 118.252 1.346 RESID 58 (V): HA 3.618 3.618 4.087 -0.469 RESID 58 (V): C 178.143 178.143 177.587 0.556 RESID 58 (V): CA 67.175 67.175 65.676 1.499 RESID 58 (V): CB 31.604 31.604 32.339 -0.735 RESID 58 (V): H 8.168 8.168 8.648 -0.480 RESID 59 (T): N 116.109 116.109 116.739 -0.630 RESID 59 (T): HA 4.342 4.342 4.122 0.220 RESID 59 (T): C 176.908 176.908 176.599 0.309 RESID 59 (T): CA 67.089 67.089 65.302 1.787 RESID 59 (T): CB 69.008 69.008 68.536 0.472 RESID 59 (T): H 8.039 8.039 8.274 -0.235 RESID 60 (L): N 123.250 123.250 122.194 1.056 RESID 60 (L): HA 4.197 4.197 3.984 0.213 RESID 60 (L): C 177.739 177.739 178.280 -0.541 RESID 60 (L): CA 58.495 58.495 59.063 -0.568 RESID 60 (L): CB 42.383 42.383 40.849 1.534 RESID 60 (L): H 7.983 7.983 8.120 -0.137 RESID 61 (Y): N 120.339 120.339 118.403 1.936 RESID 61 (Y): HA 4.285 4.285 4.334 -0.049 RESID 61 (Y): C 177.478 177.478 178.048 -0.570 RESID 61 (Y): CA 61.429 61.429 60.843 0.586 RESID 61 (Y): CB 38.685 38.685 37.869 0.816 RESID 61 (Y): H 8.715 8.715 7.897 0.818 RESID 62 (D): N 119.058 119.058 120.235 -1.177 RESID 62 (D): HA 4.241 4.241 4.144 0.097 RESID 62 (D): C 178.428 178.428 177.772 0.656 RESID 62 (D): CA 57.563 57.563 56.564 0.999 RESID 62 (D): CB 40.185 40.185 40.576 -0.391 RESID 62 (D): H 8.509 8.509 7.764 0.745 RESID 63 (R): N 119.499 119.499 116.417 3.082 RESID 63 (R): HA 4.101 4.101 4.560 -0.459 RESID 63 (R): C 178.428 178.428 177.136 1.292 RESID 63 (R): CA 59.472 59.472 55.888 3.584 RESID 63 (R): CB 29.855 29.855 30.918 -1.063 RESID 63 (R): H 7.903 7.903 7.865 0.038 RESID 64 (F): N 116.539 116.539 123.305 -6.766 RESID 64 (F): HA 4.386 4.386 4.684 -0.297 RESID 64 (F): C 177.336 177.336 177.173 0.163 RESID 64 (F): CA 60.517 60.517 61.242 -0.725 RESID 64 (F): CB 39.768 39.768 39.459 0.309 RESID 64 (F): H 8.026 8.026 9.037 -1.011 RESID 65 (R): N 118.054 118.054 118.030 0.024 RESID 65 (R): HA 4.082 4.082 4.009 0.073 RESID 65 (R): C 176.742 176.742 177.862 -1.120 RESID 65 (R): CA 57.845 57.845 58.067 -0.222 RESID 65 (R): CB 30.438 30.438 30.059 0.379 RESID 65 (R): H 7.881 7.881 8.062 -0.181 RESID 66 (F): N 118.576 118.576 117.542 1.034 RESID 66 (F): HA 4.814 4.814 4.473 0.341 RESID 66 (F): C 175.793 175.793 177.381 -1.588 RESID 66 (F): CA 57.294 57.294 60.561 -3.267 RESID 66 (F): CB 39.601 39.601 39.404 0.197 RESID 66 (F): H 8.036 8.036 7.829 0.207 RESID 67 (E): N 121.344 121.344 116.425 4.919 RESID 67 (E): HA 4.331 4.331 4.519 -0.188 RESID 67 (E): C 175.199 175.199 176.571 -1.372 RESID 67 (E): CA 56.906 56.906 57.005 -0.099 RESID 67 (E): CB 30.271 30.271 31.987 -1.716 RESID 67 (E): H 8.102 8.102 8.038 0.064 N HA C CA CB H RESID 4 (M): -0.629 0.202 0.300 1.008 1.577 0.863 RESID 5 (R): 0.876 0.130 -0.182 -0.282 -0.284 0.516 RESID 6 (M): -0.283 -0.062 0.115 1.676 1.143 0.073 RESID 7 (S): 1.343 0.507 0.969 -2.357 1.597 0.088 RESID 8 (L): 2.826 -0.214 2.034 1.557 -0.235 0.530 RESID 9 (I): 0.218 0.122 -0.431 0.560 -0.552 -0.163 RESID 10 (G): 5.635 ----- 0.703 0.629 ----- -0.102 RESID 11 (E): 0.573 0.298 1.359 1.166 0.199 0.143 RESID 12 (R): 2.251 0.255 0.345 -0.107 4.503 -0.290 RESID 13 (F): 2.344 0.743 -1.363 0.204 3.029 0.570 RESID 14 (T): 0.522 1.084 -0.259 -4.654 2.267 0.812 RESID 15 (E): 5.098 -0.166 1.178 2.612 -0.296 0.828 RESID 16 (E): 1.055 -0.630 2.046 4.543 0.511 0.438 RESID 17 (E): 0.299 -0.333 0.643 1.304 0.307 -0.011 RESID 18 (Q): -1.285 -0.279 -0.298 1.654 1.339 0.181 RESID 19 (K): -4.080 -0.095 0.331 -2.549 0.545 0.412 RESID 20 (L): 1.527 -0.110 -0.063 1.588 1.693 -0.181 RESID 21 (L): -4.037 -0.168 0.138 -2.156 1.035 -0.602 RESID 22 (L): -1.103 -0.095 -0.326 0.148 0.442 0.374 RESID 23 (N): -1.878 0.090 -0.448 0.405 0.426 0.100 RESID 24 (I): 1.488 0.112 ----- 0.770 0.543 -0.202 RESID 25 (L): -1.255 0.016 ----- -0.329 -3.773 0.053 RESID 26 (I): ----- 1.026 -2.110 -9.800 1.286 ----- RESID 27 (N): 5.530 -0.201 2.248 1.254 0.725 0.198 RESID 28 (H): -8.647 0.349 ----- -3.550 ----- 0.142 RESID 30 (Y): ----- 0.626 -0.108 -0.244 1.191 ----- RESID 31 (A): 0.908 -0.223 0.485 1.753 -0.115 -0.911 RESID 32 (I): -3.412 -0.121 0.418 1.944 1.202 -0.479 RESID 33 (E): 1.921 0.138 0.072 -0.496 0.687 -1.124 RESID 34 (L): 2.499 0.399 ----- 0.791 -0.125 1.042 RESID 35 (L): -1.485 0.196 -0.921 0.112 1.696 0.160 RESID 36 (S): 0.202 0.071 0.950 -0.247 0.343 0.243 RESID 37 (S): -0.039 0.313 0.835 0.362 0.201 0.138 RESID 38 (E): 2.231 0.163 -3.454 0.328 -0.291 -0.309 RESID 39 (I): 1.526 -0.075 1.017 1.211 0.233 -0.231 RESID 40 (N): 0.337 0.197 0.723 1.232 1.372 0.215 RESID 41 (D): 1.203 -0.064 0.372 0.925 -0.544 0.584 RESID 42 (I): 1.640 0.149 1.998 0.122 0.367 0.378 RESID 43 (E): 2.209 -0.112 0.801 0.567 -0.255 0.655 RESID 44 (T): -3.293 0.003 -0.329 -0.104 1.058 0.040 RESID 45 (G): -0.128 ----- 0.148 -0.161 ----- -0.366 RESID 46 (T): 4.099 0.237 0.078 1.653 2.033 0.745 RESID 47 (K): -1.678 0.329 -2.119 -0.860 3.033 -0.649 RESID 48 (N): 1.232 0.214 0.757 -0.337 -0.198 0.126 RESID 49 (V): -0.638 0.003 -0.368 -0.394 2.190 -0.008 RESID 50 (D): 1.164 0.099 -1.455 -0.351 0.070 0.003 RESID 51 (G): 2.222 ----- 0.587 0.987 ----- 0.407 RESID 52 (T): -0.563 0.576 0.111 -1.246 -0.207 0.384 RESID 53 (T): 5.174 0.105 -0.653 ----- -0.906 0.376 RESID 54 (Y): 0.021 -0.121 ----- -0.153 0.482 0.372 RESID 55 (K): -1.631 -0.056 0.934 0.363 0.178 -0.511 RESID 56 (K): 0.032 0.098 0.388 0.162 0.367 -0.074 RESID 57 (L): 1.404 -0.219 -0.300 0.871 -1.910 0.528 RESID 58 (V): 1.346 -0.469 0.556 1.499 -0.735 -0.480 RESID 59 (T): -0.630 0.220 0.309 1.787 0.472 -0.235 RESID 60 (L): 1.056 0.213 -0.541 -0.568 1.534 -0.137 RESID 61 (Y): 1.936 -0.049 -0.570 0.586 0.816 0.818 RESID 62 (D): -1.177 0.097 0.656 0.999 -0.391 0.745 RESID 63 (R): 3.082 -0.459 1.292 3.584 -1.063 0.038 RESID 64 (F): -6.766 -0.297 0.163 -0.725 0.309 -1.011 RESID 65 (R): 0.024 0.073 -1.120 -0.222 0.379 -0.181 RESID 66 (F): 1.034 0.341 -1.588 -3.267 0.197 0.207 RESID 67 (E): 4.919 -0.188 -1.372 -0.099 -1.716 0.064 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 61 Average Difference: -0.498 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 66 Average Difference: -0.095 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 59 Average Difference: -0.109 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.969 ppm Count: 63 Average Difference: -0.138 +/- 1.980 ppm DATA CS_STAT_INFO CB RMS: 1.341 ppm Count: 60 Average Difference: -0.480 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 61 Average Difference: -0.104 +/- 0.466 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.379 0.228 RESID 3 (H): C 175.119 175.119 175.401 -0.282 RESID 3 (H): CA 56.519 56.519 55.983 0.535 RESID 3 (H): CB 30.438 30.438 29.924 0.514 RESID 4 (M): N 121.890 121.890 124.370 -2.480 RESID 4 (M): HA 4.476 4.476 4.646 -0.170 RESID 4 (M): C 175.983 175.983 176.020 -0.037 RESID 4 (M): CA 56.072 56.072 54.042 2.030 RESID 4 (M): CB 32.937 32.937 33.849 -0.912 RESID 4 (M): H 8.432 8.432 8.684 -0.252 RESID 5 (R): N 122.679 122.679 121.092 1.587 RESID 5 (R): HA 4.366 4.366 4.583 -0.217 RESID 5 (R): C 176.386 176.386 175.052 1.334 RESID 5 (R): CA 56.685 56.685 55.687 0.998 RESID 5 (R): CB 30.854 30.854 32.534 -1.680 RESID 5 (R): H 8.480 8.480 8.428 0.052 RESID 6 (M): N 121.708 121.708 122.985 -1.277 RESID 6 (M): HA 4.510 4.510 4.684 -0.174 RESID 6 (M): C 176.339 176.339 175.126 1.213 RESID 6 (M): CA 56.095 56.095 53.340 2.755 RESID 6 (M): CB 32.854 32.854 32.594 0.260 RESID 6 (M): H 8.529 8.529 8.555 -0.026 RESID 7 (S): N 116.474 116.474 118.738 -2.264 RESID 7 (S): HA 4.600 4.600 4.257 0.343 RESID 7 (S): C 174.629 174.629 174.439 0.190 RESID 7 (S): CA 58.595 58.595 59.368 -0.773 RESID 7 (S): CB 64.101 64.101 63.457 0.644 RESID 7 (S): H 8.351 8.351 8.291 0.060 RESID 8 (L): N 123.790 123.790 121.026 2.764 RESID 8 (L): HA 4.441 4.441 4.042 0.399 RESID 8 (L): C 178.072 178.072 176.564 1.508 RESID 8 (L): CA 55.504 55.504 55.191 0.314 RESID 8 (L): CB 42.156 42.156 39.549 2.607 RESID 8 (L): H 8.416 8.416 8.586 -0.170 RESID 9 (I): N 120.390 120.390 118.722 1.668 RESID 9 (I): HA 4.042 4.042 3.883 0.159 RESID 9 (I): C 177.051 177.051 177.057 -0.006 RESID 9 (I): CA 63.255 63.255 62.668 0.587 RESID 9 (I): CB 38.102 38.102 38.301 -0.199 RESID 9 (I): H 8.128 8.128 8.080 0.048 RESID 10 (G): N 109.855 109.855 104.002 5.853 RESID 10 (G): C 174.748 174.748 174.284 0.464 RESID 10 (G): CA 46.080 46.080 45.321 0.759 RESID 10 (G): H 8.480 8.480 8.567 -0.087 RESID 11 (E): N 118.723 118.723 119.089 -0.366 RESID 11 (E): HA 4.279 4.279 4.432 -0.153 RESID 11 (E): C 176.742 176.742 176.031 0.711 RESID 11 (E): CA 56.762 56.762 56.318 0.445 RESID 11 (E): CB 30.188 30.188 31.607 -1.419 RESID 11 (E): H 7.888 7.888 8.094 -0.206 RESID 12 (R): N 118.996 118.996 116.422 2.574 RESID 12 (R): HA 4.291 4.291 4.214 0.077 RESID 12 (R): C 175.603 175.603 174.571 1.032 RESID 12 (R): CA 56.512 56.512 56.413 0.099 RESID 12 (R): CB 31.604 31.604 27.868 3.736 RESID 12 (R): H 7.888 7.888 8.504 -0.616 RESID 13 (F): N 118.509 118.509 120.269 -1.760 RESID 13 (F): HA 5.227 5.227 4.482 0.745 RESID 13 (F): C 176.790 176.790 176.827 -0.037 RESID 13 (F): CA 56.622 56.622 57.152 -0.530 RESID 13 (F): CB 41.655 41.655 39.160 2.495 RESID 13 (F): H 8.098 8.098 8.224 -0.126 RESID 14 (T): N 116.065 116.065 122.459 -6.394 RESID 14 (T): HA 4.963 4.963 3.694 1.269 RESID 14 (T): C 175.626 175.626 175.920 -0.294 RESID 14 (T): CA 61.214 61.214 65.671 -4.457 RESID 14 (T): CB 71.198 71.198 67.795 3.403 RESID 14 (T): H 9.560 9.560 8.364 1.196 RESID 15 (E): N 122.039 122.039 120.997 1.042 RESID 15 (E): HA 4.034 4.034 4.231 -0.197 RESID 15 (E): C 178.903 178.903 177.626 1.277 RESID 15 (E): CA 60.868 60.868 58.530 2.338 RESID 15 (E): CB 29.272 29.272 29.742 -0.470 RESID 15 (E): H 9.204 9.204 8.228 0.976 RESID 16 (E): N 118.330 118.330 116.653 1.677 RESID 16 (E): HA 4.053 4.053 4.780 -0.727 RESID 16 (E): C 179.496 179.496 177.333 2.163 RESID 16 (E): CA 59.928 59.928 55.292 4.636 RESID 16 (E): CB 29.772 29.772 29.625 0.147 RESID 16 (E): H 8.530 8.530 7.727 0.803 RESID 17 (E): N 120.584 120.584 120.192 0.392 RESID 17 (E): HA 3.866 3.866 4.157 -0.291 RESID 17 (E): C 178.333 178.333 177.742 0.591 RESID 17 (E): CA 59.844 59.844 58.441 1.403 RESID 17 (E): CB 29.772 29.772 29.283 0.489 RESID 17 (E): H 7.837 7.837 7.336 0.501 RESID 18 (Q): N 117.442 117.442 118.565 -1.123 RESID 18 (Q): HA 3.655 3.655 3.936 -0.281 RESID 18 (Q): C 177.716 177.716 177.940 -0.224 RESID 18 (Q): CA 60.178 60.178 58.564 1.614 RESID 18 (Q): CB 28.855 28.855 27.460 1.395 RESID 18 (Q): H 8.668 8.668 8.455 0.213 RESID 19 (K): N 117.910 117.910 121.786 -3.876 RESID 19 (K): HA 3.984 3.984 4.063 -0.079 RESID 19 (K): C 178.808 178.808 178.661 0.147 RESID 19 (K): CA 56.256 56.256 58.805 -2.549 RESID 19 (K): CB 32.132 32.132 31.539 0.593 RESID 19 (K): H 7.962 7.962 7.663 0.299 RESID 20 (L): N 120.585 120.585 118.883 1.702 RESID 20 (L): HA 4.135 4.135 4.272 -0.137 RESID 20 (L): C 179.282 179.282 179.411 -0.129 RESID 20 (L): CA 58.595 58.595 57.020 1.575 RESID 20 (L): CB 42.184 42.184 40.552 1.632 RESID 20 (L): H 7.837 7.837 7.981 -0.144 RESID 21 (L): N 117.443 117.443 121.664 -4.221 RESID 21 (L): HA 3.831 3.831 3.988 -0.157 RESID 21 (L): C 178.594 178.594 178.343 0.251 RESID 21 (L): CA 56.298 56.298 58.397 -2.099 RESID 21 (L): CB 42.388 42.388 41.199 1.189 RESID 21 (L): H 7.916 7.916 8.413 -0.497 RESID 22 (L): N 118.607 118.607 119.751 -1.144 RESID 22 (L): HA 3.880 3.880 4.048 -0.168 RESID 22 (L): C 178.119 178.119 178.579 -0.460 RESID 22 (L): CA 58.181 58.181 57.897 0.284 RESID 22 (L): CB 41.948 41.948 40.804 1.144 RESID 22 (L): H 8.402 8.402 8.119 0.283 RESID 23 (N): N 116.295 116.295 117.705 -1.410 RESID 23 (N): HA 4.429 4.429 4.453 -0.024 RESID 23 (N): C 177.811 177.811 178.525 -0.714 RESID 23 (N): CA 56.735 56.735 56.345 0.390 RESID 23 (N): CB 38.685 38.685 38.496 0.189 RESID 23 (N): H 8.203 8.203 8.089 0.114 RESID 24 (I): N 118.220 118.220 116.289 1.931 RESID 24 (I): HA 3.956 3.956 3.957 -0.001 RESID 24 (I): CA 64.896 64.896 63.612 1.284 RESID 24 (I): CB 38.326 38.326 37.981 0.345 RESID 24 (I): H 7.686 7.686 8.101 -0.415 RESID 25 (L): N 119.933 119.933 120.143 -0.210 RESID 25 (L): HA 4.165 4.165 4.208 -0.043 RESID 25 (L): CA 57.264 57.264 56.689 0.575 RESID 25 (L): CB 38.198 38.198 42.909 -4.711 RESID 25 (L): H 8.036 8.036 7.766 0.270 RESID 26 (I): HA 4.859 4.859 4.104 0.755 RESID 26 (I): C 175.243 175.243 176.580 -1.337 RESID 26 (I): CA 53.902 53.902 60.917 -7.015 RESID 26 (I): CB 39.352 39.352 38.437 0.915 RESID 27 (N): N 120.911 120.911 117.999 2.912 RESID 27 (N): HA 4.658 4.658 4.494 0.164 RESID 27 (N): C 176.874 176.874 174.904 1.970 RESID 27 (N): CA 54.463 54.463 54.773 -0.310 RESID 27 (N): CB 41.474 41.474 38.489 2.985 RESID 27 (N): H 8.299 8.299 8.393 -0.094 RESID 28 (H): N 109.473 109.473 113.717 -4.244 RESID 28 (H): HA 4.663 4.663 4.848 -0.185 RESID 28 (H): CA 54.408 54.408 54.460 -0.052 RESID 28 (H): H 8.412 8.412 7.333 1.079 RESID 30 (Y): HA 4.762 4.762 4.261 0.501 RESID 30 (Y): C 176.813 176.813 176.990 -0.177 RESID 30 (Y): CA 58.848 58.848 61.320 -2.472 RESID 30 (Y): CB 39.268 39.268 38.754 0.514 RESID 31 (A): N 121.635 121.635 122.512 -0.877 RESID 31 (A): HA 3.629 3.629 3.863 -0.234 RESID 31 (A): C 178.631 178.631 179.337 -0.706 RESID 31 (A): CA 56.601 56.601 54.838 1.763 RESID 31 (A): CB 18.192 18.192 18.003 0.189 RESID 31 (A): H 7.979 7.979 8.337 -0.358 RESID 32 (I): N 114.598 114.598 116.973 -2.375 RESID 32 (I): HA 3.626 3.626 3.628 -0.002 RESID 32 (I): C 177.621 177.621 177.520 0.101 RESID 32 (I): CA 64.812 64.812 62.382 2.430 RESID 32 (I): CB 37.519 37.519 36.295 1.224 RESID 32 (I): H 7.775 7.775 7.653 0.122 RESID 33 (E): N 121.947 121.947 121.737 0.210 RESID 33 (E): HA 4.056 4.056 3.926 0.130 RESID 33 (E): C 179.211 179.211 178.985 0.226 RESID 33 (E): CA 59.043 59.043 59.440 -0.397 RESID 33 (E): CB 29.022 29.022 29.416 -0.394 RESID 33 (E): H 7.429 7.429 7.404 0.025 RESID 34 (L): N 120.735 120.735 119.689 1.046 RESID 34 (L): HA 4.353 4.353 3.933 0.420 RESID 34 (L): CA 58.189 58.189 57.692 0.497 RESID 34 (L): CB 41.123 41.123 40.882 0.241 RESID 34 (L): H 8.023 8.023 7.228 0.795 RESID 35 (L): N 119.128 119.128 120.430 -1.302 RESID 35 (L): HA 3.988 3.988 3.710 0.278 RESID 35 (L): C 177.882 177.882 178.740 -0.858 RESID 35 (L): CA 58.291 58.291 58.376 -0.085 RESID 35 (L): CB 42.945 42.945 41.644 1.301 RESID 35 (L): H 7.899 7.899 8.064 -0.165 RESID 36 (S): N 113.151 113.151 113.578 -0.427 RESID 36 (S): HA 4.135 4.135 4.025 0.110 RESID 36 (S): C 177.882 177.882 177.224 0.658 RESID 36 (S): CA 61.621 61.621 61.905 -0.284 RESID 36 (S): CB 63.041 63.041 62.269 0.772 RESID 36 (S): H 8.409 8.409 8.072 0.337 RESID 37 (S): N 117.184 117.184 118.119 -0.935 RESID 37 (S): HA 4.351 4.351 4.130 0.221 RESID 37 (S): C 177.383 177.383 176.776 0.607 RESID 37 (S): CA 61.889 61.889 61.626 0.264 RESID 37 (S): CB 63.070 63.070 62.900 0.170 RESID 37 (S): H 8.018 8.018 7.929 0.089 RESID 38 (E): N 123.329 123.329 121.104 2.225 RESID 38 (E): HA 4.252 4.252 4.095 0.157 RESID 38 (E): C 175.840 175.840 179.250 -3.410 RESID 38 (E): CA 59.734 59.734 59.362 0.372 RESID 38 (E): CB 29.438 29.438 29.720 -0.281 RESID 38 (E): H 7.807 7.807 8.160 -0.353 RESID 39 (I): N 118.114 118.114 116.975 1.139 RESID 39 (I): HA 3.597 3.597 3.655 -0.058 RESID 39 (I): C 178.523 178.523 177.495 1.028 RESID 39 (I): CA 66.420 66.420 65.293 1.127 RESID 39 (I): CB 37.395 37.395 37.184 0.211 RESID 39 (I): H 8.243 8.243 8.452 -0.209 RESID 40 (N): N 118.640 118.640 118.087 0.553 RESID 40 (N): HA 4.521 4.521 4.326 0.195 RESID 40 (N): C 178.024 178.024 177.261 0.763 RESID 40 (N): CA 57.435 57.435 56.178 1.257 RESID 40 (N): CB 39.212 39.212 37.862 1.350 RESID 40 (N): H 8.324 8.324 8.079 0.245 RESID 41 (D): N 121.895 121.895 120.796 1.099 RESID 41 (D): HA 4.402 4.402 4.444 -0.042 RESID 41 (D): C 178.499 178.499 178.194 0.305 RESID 41 (D): CA 57.680 57.680 56.917 0.763 RESID 41 (D): CB 40.018 40.018 40.642 -0.624 RESID 41 (D): H 8.465 8.465 7.882 0.583 RESID 42 (I): N 122.044 122.044 119.681 2.363 RESID 42 (I): HA 4.238 4.238 3.852 0.386 RESID 42 (I): C 180.184 180.184 177.972 2.212 RESID 42 (I): CA 64.005 64.005 63.839 0.166 RESID 42 (I): CB 38.722 38.722 38.174 0.548 RESID 42 (I): H 8.071 8.071 7.751 0.320 RESID 43 (E): N 121.312 121.312 119.246 2.066 RESID 43 (E): HA 4.003 4.003 4.110 -0.107 RESID 43 (E): C 179.211 179.211 178.437 0.774 RESID 43 (E): CA 59.853 59.853 59.363 0.490 RESID 43 (E): CB 29.605 29.605 29.909 -0.304 RESID 43 (E): H 8.941 8.941 8.323 0.618 RESID 44 (T): N 107.881 107.881 110.845 -2.964 RESID 44 (T): HA 4.511 4.511 4.485 0.026 RESID 44 (T): C 175.911 175.911 175.732 0.179 RESID 44 (T): CA 62.939 62.939 62.649 0.290 RESID 44 (T): CB 70.591 70.591 70.132 0.459 RESID 44 (T): H 8.259 8.259 8.104 0.155 RESID 45 (G): N 109.679 109.679 109.991 -0.312 RESID 45 (G): C 174.796 174.796 174.645 0.151 RESID 45 (G): CA 45.861 45.861 45.615 0.246 RESID 45 (G): H 7.828 7.828 8.152 -0.324 RESID 46 (T): N 116.423 116.423 112.679 3.744 RESID 46 (T): HA 4.239 4.239 4.059 0.180 RESID 46 (T): C 174.060 174.060 174.291 -0.231 RESID 46 (T): CA 64.711 64.711 62.996 1.715 RESID 46 (T): CB 68.841 68.841 66.332 2.509 RESID 46 (T): H 8.282 8.282 7.532 0.750 RESID 47 (K): N 119.717 119.717 121.630 -1.913 RESID 47 (K): HA 4.500 4.500 4.101 0.399 RESID 47 (K): C 173.917 173.917 176.524 -2.607 RESID 47 (K): CA 55.089 55.089 56.477 -1.388 RESID 47 (K): CB 35.769 35.769 32.942 2.827 RESID 47 (K): H 7.471 7.471 7.789 -0.318 RESID 48 (N): N 121.245 121.245 119.962 1.283 RESID 48 (N): HA 5.004 5.004 4.897 0.107 RESID 48 (N): C 174.368 174.368 173.615 0.753 RESID 48 (N): CA 52.933 52.933 53.044 -0.111 RESID 48 (N): CB 40.185 40.185 39.569 0.616 RESID 48 (N): H 8.609 8.609 8.531 0.078 RESID 49 (V): N 118.914 118.914 122.942 -4.028 RESID 49 (V): HA 4.554 4.554 4.224 0.330 RESID 49 (V): C 174.511 174.511 174.499 0.012 RESID 49 (V): CA 60.134 60.134 61.510 -1.376 RESID 49 (V): CB 35.853 35.853 34.170 1.683 RESID 49 (V): H 8.157 8.157 8.355 -0.198 RESID 50 (D): N 121.965 121.965 122.740 -0.775 RESID 50 (D): HA 4.675 4.675 4.650 0.025 RESID 50 (D): C 176.695 176.695 177.584 -0.889 RESID 50 (D): CA 54.310 54.310 54.333 -0.023 RESID 50 (D): CB 42.017 42.017 42.301 -0.284 RESID 50 (D): H 8.345 8.345 8.453 -0.108 RESID 51 (G): N 109.036 109.036 106.546 2.490 RESID 51 (G): C 176.718 176.718 176.178 0.540 RESID 51 (G): CA 47.940 47.940 46.917 1.023 RESID 51 (G): H 8.924 8.924 8.554 0.370 RESID 52 (T): N 118.002 118.002 117.955 0.047 RESID 52 (T): HA 4.439 4.439 3.969 0.470 RESID 52 (T): C 176.576 176.576 176.776 -0.200 RESID 52 (T): CA 66.336 66.336 67.297 -0.961 RESID 52 (T): CB 68.508 68.508 68.446 0.062 RESID 52 (T): H 8.402 8.402 8.088 0.314 RESID 53 (T): N 121.770 121.770 117.227 4.543 RESID 53 (T): HA 4.234 4.234 4.118 0.116 RESID 53 (T): C 175.721 175.721 176.246 -0.525 RESID 53 (T): CB 67.655 67.655 68.638 -0.983 RESID 53 (T): H 8.279 8.279 7.965 0.314 RESID 54 (Y): N 120.996 120.996 120.660 0.336 RESID 54 (Y): HA 3.938 3.938 4.048 -0.110 RESID 54 (Y): CA 61.926 61.926 62.009 -0.083 RESID 54 (Y): CB 38.198 38.198 37.987 0.211 RESID 54 (Y): H 8.338 8.338 8.002 0.336 RESID 55 (K): N 117.094 117.094 118.819 -1.725 RESID 55 (K): HA 3.929 3.929 3.984 -0.055 RESID 55 (K): C 179.828 179.828 178.850 0.978 RESID 55 (K): CA 59.596 59.596 59.242 0.354 RESID 55 (K): CB 32.312 32.312 32.151 0.161 RESID 55 (K): H 8.008 8.008 8.577 -0.569 RESID 56 (K): N 120.091 120.091 120.208 -0.117 RESID 56 (K): HA 4.087 4.087 3.990 0.097 RESID 56 (K): C 179.425 179.425 179.034 0.391 RESID 56 (K): CA 59.912 59.912 59.824 0.088 RESID 56 (K): CB 32.549 32.549 32.206 0.343 RESID 56 (K): H 7.973 7.973 8.056 -0.083 RESID 57 (L): N 121.220 121.220 119.793 1.427 RESID 57 (L): HA 3.934 3.934 4.182 -0.248 RESID 57 (L): C 178.451 178.451 178.646 -0.195 RESID 57 (L): CA 58.533 58.533 57.706 0.827 RESID 57 (L): CB 40.251 40.251 42.175 -1.924 RESID 57 (L): H 8.351 8.351 8.196 0.155 RESID 58 (V): N 119.598 119.598 118.535 1.063 RESID 58 (V): HA 3.618 3.618 4.181 -0.563 RESID 58 (V): C 178.143 178.143 177.784 0.359 RESID 58 (V): CA 67.175 67.175 64.900 2.275 RESID 58 (V): CB 31.604 31.604 31.620 -0.016 RESID 58 (V): H 8.168 8.168 8.637 -0.469 RESID 59 (T): N 116.109 116.109 116.945 -0.836 RESID 59 (T): HA 4.342 4.342 4.052 0.290 RESID 59 (T): C 176.908 176.908 176.921 -0.013 RESID 59 (T): CA 67.089 67.089 66.293 0.796 RESID 59 (T): CB 69.008 69.008 68.761 0.247 RESID 59 (T): H 8.039 8.039 8.329 -0.290 RESID 60 (L): N 123.250 123.250 122.483 0.767 RESID 60 (L): HA 4.197 4.197 3.999 0.198 RESID 60 (L): C 177.739 177.739 178.261 -0.522 RESID 60 (L): CA 58.495 58.495 58.605 -0.110 RESID 60 (L): CB 42.383 42.383 41.063 1.320 RESID 60 (L): H 7.983 7.983 8.059 -0.076 RESID 61 (Y): N 120.339 120.339 118.352 1.987 RESID 61 (Y): HA 4.285 4.285 4.371 -0.086 RESID 61 (Y): C 177.478 177.478 178.068 -0.590 RESID 61 (Y): CA 61.429 61.429 60.776 0.653 RESID 61 (Y): CB 38.685 38.685 37.879 0.806 RESID 61 (Y): H 8.715 8.715 7.862 0.853 RESID 62 (D): N 119.058 119.058 120.252 -1.194 RESID 62 (D): HA 4.241 4.241 4.071 0.170 RESID 62 (D): C 178.428 178.428 177.852 0.576 RESID 62 (D): CA 57.563 57.563 56.636 0.927 RESID 62 (D): CB 40.185 40.185 40.581 -0.396 RESID 62 (D): H 8.509 8.509 7.731 0.778 RESID 63 (R): N 119.499 119.499 117.079 2.420 RESID 63 (R): HA 4.101 4.101 4.361 -0.260 RESID 63 (R): C 178.428 178.428 177.248 1.180 RESID 63 (R): CA 59.472 59.472 57.489 1.983 RESID 63 (R): CB 29.855 29.855 31.677 -1.822 RESID 63 (R): H 7.903 7.903 7.749 0.154 RESID 64 (F): N 116.539 116.539 122.189 -5.650 RESID 64 (F): HA 4.386 4.386 4.342 0.044 RESID 64 (F): C 177.336 177.336 176.932 0.404 RESID 64 (F): CA 60.517 60.517 61.762 -1.245 RESID 64 (F): CB 39.768 39.768 39.284 0.484 RESID 64 (F): H 8.026 8.026 8.850 -0.824 RESID 65 (R): N 118.054 118.054 117.862 0.192 RESID 65 (R): HA 4.082 4.082 3.736 0.346 RESID 65 (R): C 176.742 176.742 177.880 -1.138 RESID 65 (R): CA 57.845 57.845 57.905 -0.060 RESID 65 (R): CB 30.438 30.438 29.983 0.455 RESID 65 (R): H 7.881 7.881 7.839 0.042 RESID 66 (F): N 118.576 118.576 117.756 0.820 RESID 66 (F): HA 4.814 4.814 4.423 0.391 RESID 66 (F): C 175.793 175.793 177.395 -1.602 RESID 66 (F): CA 57.294 57.294 60.620 -3.326 RESID 66 (F): CB 39.601 39.601 39.301 0.300 RESID 66 (F): H 8.036 8.036 7.769 0.267 RESID 67 (E): N 121.344 121.344 116.961 4.383 RESID 67 (E): HA 4.331 4.331 4.447 -0.116 RESID 67 (E): C 175.199 175.199 176.789 -1.590 RESID 67 (E): CA 56.906 56.906 57.061 -0.155 RESID 67 (E): CB 30.271 30.271 31.258 -0.987 RESID 67 (E): H 8.102 8.102 7.952 0.150 N HA C CA CB H RESID 4 (M): -2.480 -0.170 -0.037 2.030 -0.912 -0.252 RESID 5 (R): 1.587 -0.217 1.334 0.998 -1.680 0.052 RESID 6 (M): -1.277 -0.174 1.213 2.755 0.260 -0.026 RESID 7 (S): -2.264 0.343 0.190 -0.773 0.644 0.060 RESID 8 (L): 2.764 0.399 1.508 0.314 2.607 -0.170 RESID 9 (I): 1.668 0.159 -0.006 0.587 -0.199 0.048 RESID 10 (G): 5.853 ----- 0.464 0.759 ----- -0.087 RESID 11 (E): -0.366 -0.153 0.711 0.445 -1.419 -0.206 RESID 12 (R): 2.574 0.077 1.032 0.099 3.736 -0.616 RESID 13 (F): -1.760 0.745 -0.037 -0.530 2.495 -0.126 RESID 14 (T): -6.394 1.269 -0.294 -4.457 3.403 1.196 RESID 15 (E): 1.042 -0.197 1.277 2.338 -0.470 0.976 RESID 16 (E): 1.677 -0.727 2.163 4.636 0.147 0.803 RESID 17 (E): 0.392 -0.291 0.591 1.403 0.489 0.501 RESID 18 (Q): -1.123 -0.281 -0.224 1.614 1.395 0.213 RESID 19 (K): -3.876 -0.079 0.147 -2.549 0.593 0.299 RESID 20 (L): 1.702 -0.137 -0.129 1.575 1.632 -0.144 RESID 21 (L): -4.221 -0.157 0.251 -2.099 1.189 -0.497 RESID 22 (L): -1.144 -0.168 -0.460 0.284 1.144 0.283 RESID 23 (N): -1.410 -0.024 -0.714 0.390 0.189 0.114 RESID 24 (I): 1.931 -0.001 ----- 1.284 0.345 -0.415 RESID 25 (L): -0.210 -0.043 ----- 0.575 -4.711 0.270 RESID 26 (I): ----- 0.755 -1.337 -7.015 0.915 ----- RESID 27 (N): 2.912 0.164 1.970 -0.310 2.985 -0.094 RESID 28 (H): -4.244 -0.185 ----- -0.052 ----- 1.079 RESID 30 (Y): ----- 0.501 -0.177 -2.472 0.514 ----- RESID 31 (A): -0.877 -0.234 -0.706 1.763 0.189 -0.358 RESID 32 (I): -2.375 -0.002 0.101 2.430 1.224 0.122 RESID 33 (E): 0.210 0.130 0.226 -0.397 -0.394 0.025 RESID 34 (L): 1.046 0.420 ----- 0.497 0.241 0.795 RESID 35 (L): -1.302 0.278 -0.858 -0.085 1.301 -0.165 RESID 36 (S): -0.427 0.110 0.658 -0.284 0.772 0.337 RESID 37 (S): -0.935 0.221 0.607 0.264 0.170 0.089 RESID 38 (E): 2.225 0.157 -3.410 0.372 -0.281 -0.353 RESID 39 (I): 1.139 -0.058 1.028 1.127 0.211 -0.209 RESID 40 (N): 0.553 0.195 0.763 1.257 1.350 0.245 RESID 41 (D): 1.099 -0.042 0.305 0.763 -0.624 0.583 RESID 42 (I): 2.363 0.386 2.212 0.166 0.548 0.320 RESID 43 (E): 2.066 -0.107 0.774 0.490 -0.304 0.618 RESID 44 (T): -2.964 0.026 0.179 0.290 0.459 0.155 RESID 45 (G): -0.312 ----- 0.151 0.246 ----- -0.324 RESID 46 (T): 3.744 0.180 -0.231 1.715 2.509 0.750 RESID 47 (K): -1.913 0.399 -2.607 -1.388 2.827 -0.318 RESID 48 (N): 1.283 0.107 0.753 -0.111 0.616 0.078 RESID 49 (V): -4.028 0.330 0.012 -1.376 1.683 -0.198 RESID 50 (D): -0.775 0.025 -0.889 -0.023 -0.284 -0.108 RESID 51 (G): 2.490 ----- 0.540 1.023 ----- 0.370 RESID 52 (T): 0.047 0.470 -0.200 -0.961 0.062 0.314 RESID 53 (T): 4.543 0.116 -0.525 ----- -0.983 0.314 RESID 54 (Y): 0.336 -0.110 ----- -0.083 0.211 0.336 RESID 55 (K): -1.725 -0.055 0.978 0.354 0.161 -0.569 RESID 56 (K): -0.117 0.097 0.391 0.088 0.343 -0.083 RESID 57 (L): 1.427 -0.248 -0.195 0.827 -1.924 0.155 RESID 58 (V): 1.063 -0.563 0.359 2.275 -0.016 -0.469 RESID 59 (T): -0.836 0.290 -0.013 0.796 0.247 -0.290 RESID 60 (L): 0.767 0.198 -0.522 -0.110 1.320 -0.076 RESID 61 (Y): 1.987 -0.086 -0.590 0.653 0.806 0.853 RESID 62 (D): -1.194 0.170 0.576 0.927 -0.396 0.778 RESID 63 (R): 2.420 -0.260 1.180 1.983 -1.822 0.154 RESID 64 (F): -5.650 0.044 0.404 -1.245 0.484 -0.824 RESID 65 (R): 0.192 0.346 -1.138 -0.060 0.455 0.042 RESID 66 (F): 0.820 0.391 -1.602 -3.326 0.300 0.267 RESID 67 (E): 4.383 -0.116 -1.590 -0.155 -0.987 0.150 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 61 Average Difference: -0.067 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 66 Average Difference: -0.093 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 59 Average Difference: -0.106 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 63 Average Difference: -0.207 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 60 Average Difference: -0.438 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 61 Average Difference: -0.111 +/- 0.429 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.670 -0.063 RESID 3 (H): C 175.119 175.119 174.011 1.108 RESID 3 (H): CA 56.519 56.519 56.218 0.301 RESID 3 (H): CB 30.438 30.438 30.392 0.046 RESID 4 (M): N 121.890 121.890 121.899 -0.009 RESID 4 (M): HA 4.476 4.476 4.716 -0.240 RESID 4 (M): C 175.983 175.983 174.532 1.451 RESID 4 (M): CA 56.072 56.072 54.351 1.721 RESID 4 (M): CB 32.937 32.937 36.314 -3.377 RESID 4 (M): H 8.432 8.432 8.460 -0.028 RESID 5 (R): N 122.679 122.679 119.878 2.801 RESID 5 (R): HA 4.366 4.366 4.578 -0.212 RESID 5 (R): C 176.386 176.386 174.874 1.512 RESID 5 (R): CA 56.685 56.685 55.774 0.911 RESID 5 (R): CB 30.854 30.854 33.330 -2.476 RESID 5 (R): H 8.480 8.480 8.521 -0.041 RESID 6 (M): N 121.708 121.708 121.847 -0.139 RESID 6 (M): HA 4.510 4.510 4.631 -0.121 RESID 6 (M): C 176.339 176.339 175.991 0.348 RESID 6 (M): CA 56.095 56.095 54.382 1.713 RESID 6 (M): CB 32.854 32.854 32.547 0.307 RESID 6 (M): H 8.529 8.529 8.667 -0.138 RESID 7 (S): N 116.474 116.474 115.032 1.442 RESID 7 (S): HA 4.600 4.600 4.068 0.532 RESID 7 (S): C 174.629 174.629 173.588 1.041 RESID 7 (S): CA 58.595 58.595 60.795 -2.200 RESID 7 (S): CB 64.101 64.101 62.443 1.658 RESID 7 (S): H 8.351 8.351 8.275 0.076 RESID 8 (L): N 123.790 123.790 121.429 2.361 RESID 8 (L): HA 4.441 4.441 4.641 -0.200 RESID 8 (L): C 178.072 178.072 176.174 1.898 RESID 8 (L): CA 55.504 55.504 53.858 1.646 RESID 8 (L): CB 42.156 42.156 42.224 -0.068 RESID 8 (L): H 8.416 8.416 8.002 0.414 RESID 9 (I): N 120.390 120.390 120.248 0.142 RESID 9 (I): HA 4.042 4.042 3.858 0.184 RESID 9 (I): C 177.051 177.051 177.188 -0.137 RESID 9 (I): CA 63.255 63.255 62.619 0.636 RESID 9 (I): CB 38.102 38.102 38.485 -0.383 RESID 9 (I): H 8.128 8.128 8.298 -0.170 RESID 10 (G): N 109.855 109.855 103.375 6.480 RESID 10 (G): C 174.748 174.748 174.796 -0.048 RESID 10 (G): CA 46.080 46.080 45.681 0.399 RESID 10 (G): H 8.480 8.480 8.615 -0.135 RESID 11 (E): N 118.723 118.723 119.104 -0.381 RESID 11 (E): HA 4.279 4.279 4.111 0.168 RESID 11 (E): C 176.742 176.742 175.606 1.136 RESID 11 (E): CA 56.762 56.762 55.651 1.111 RESID 11 (E): CB 30.188 30.188 30.016 0.172 RESID 11 (E): H 7.888 7.888 7.894 -0.006 RESID 12 (R): N 118.996 118.996 115.554 3.442 RESID 12 (R): HA 4.291 4.291 4.060 0.231 RESID 12 (R): C 175.603 175.603 175.250 0.353 RESID 12 (R): CA 56.512 56.512 56.680 -0.168 RESID 12 (R): CB 31.604 31.604 27.247 4.357 RESID 12 (R): H 7.888 7.888 8.383 -0.495 RESID 13 (F): N 118.509 118.509 116.789 1.720 RESID 13 (F): HA 5.227 5.227 4.376 0.851 RESID 13 (F): C 176.790 176.790 177.750 -0.960 RESID 13 (F): CA 56.622 56.622 56.333 0.289 RESID 13 (F): CB 41.655 41.655 38.735 2.920 RESID 13 (F): H 8.098 8.098 7.508 0.590 RESID 14 (T): N 116.065 116.065 114.402 1.663 RESID 14 (T): HA 4.963 4.963 3.942 1.021 RESID 14 (T): C 175.626 175.626 175.763 -0.137 RESID 14 (T): CA 61.214 61.214 65.725 -4.511 RESID 14 (T): CB 71.198 71.198 68.952 2.246 RESID 14 (T): H 9.560 9.560 8.585 0.975 RESID 15 (E): N 122.039 122.039 117.017 5.022 RESID 15 (E): HA 4.034 4.034 4.211 -0.177 RESID 15 (E): C 178.903 178.903 177.732 1.171 RESID 15 (E): CA 60.868 60.868 58.267 2.601 RESID 15 (E): CB 29.272 29.272 29.610 -0.338 RESID 15 (E): H 9.204 9.204 8.379 0.825 RESID 16 (E): N 118.330 118.330 117.411 0.919 RESID 16 (E): HA 4.053 4.053 4.614 -0.561 RESID 16 (E): C 179.496 179.496 177.810 1.686 RESID 16 (E): CA 59.928 59.928 55.519 4.409 RESID 16 (E): CB 29.772 29.772 28.990 0.782 RESID 16 (E): H 8.530 8.530 7.999 0.531 RESID 17 (E): N 120.584 120.584 120.588 -0.004 RESID 17 (E): HA 3.866 3.866 4.236 -0.370 RESID 17 (E): C 178.333 178.333 177.522 0.811 RESID 17 (E): CA 59.844 59.844 58.262 1.582 RESID 17 (E): CB 29.772 29.772 29.319 0.453 RESID 17 (E): H 7.837 7.837 7.868 -0.031 RESID 18 (Q): N 117.442 117.442 118.711 -1.269 RESID 18 (Q): HA 3.655 3.655 3.999 -0.344 RESID 18 (Q): C 177.716 177.716 177.938 -0.222 RESID 18 (Q): CA 60.178 60.178 58.571 1.607 RESID 18 (Q): CB 28.855 28.855 27.461 1.394 RESID 18 (Q): H 8.668 8.668 8.440 0.228 RESID 19 (K): N 117.910 117.910 121.690 -3.780 RESID 19 (K): HA 3.984 3.984 4.079 -0.095 RESID 19 (K): C 178.808 178.808 178.606 0.202 RESID 19 (K): CA 56.256 56.256 58.772 -2.516 RESID 19 (K): CB 32.132 32.132 31.499 0.633 RESID 19 (K): H 7.962 7.962 7.629 0.333 RESID 20 (L): N 120.585 120.585 119.725 0.860 RESID 20 (L): HA 4.135 4.135 4.247 -0.112 RESID 20 (L): C 179.282 179.282 179.435 -0.153 RESID 20 (L): CA 58.595 58.595 57.127 1.468 RESID 20 (L): CB 42.184 42.184 40.569 1.615 RESID 20 (L): H 7.837 7.837 7.995 -0.158 RESID 21 (L): N 117.443 117.443 121.518 -4.075 RESID 21 (L): HA 3.831 3.831 3.956 -0.125 RESID 21 (L): C 178.594 178.594 178.507 0.087 RESID 21 (L): CA 56.298 56.298 58.262 -1.964 RESID 21 (L): CB 42.388 42.388 40.968 1.420 RESID 21 (L): H 7.916 7.916 8.332 -0.415 RESID 22 (L): N 118.607 118.607 120.181 -1.574 RESID 22 (L): HA 3.880 3.880 3.907 -0.027 RESID 22 (L): C 178.119 178.119 178.308 -0.189 RESID 22 (L): CA 58.181 58.181 58.076 0.105 RESID 22 (L): CB 41.948 41.948 41.923 0.025 RESID 22 (L): H 8.402 8.402 8.397 0.005 RESID 23 (N): N 116.295 116.295 117.836 -1.541 RESID 23 (N): HA 4.429 4.429 4.447 -0.018 RESID 23 (N): C 177.811 177.811 177.351 0.460 RESID 23 (N): CA 56.735 56.735 56.211 0.524 RESID 23 (N): CB 38.685 38.685 38.473 0.212 RESID 23 (N): H 8.203 8.203 8.166 0.037 RESID 24 (I): N 118.220 118.220 113.315 4.905 RESID 24 (I): HA 3.956 3.956 4.343 -0.387 RESID 24 (I): CA 64.896 64.896 62.786 2.110 RESID 24 (I): CB 38.326 38.326 38.690 -0.364 RESID 24 (I): H 7.686 7.686 7.904 -0.218 RESID 25 (L): N 119.933 119.933 121.547 -1.614 RESID 25 (L): HA 4.165 4.165 4.041 0.124 RESID 25 (L): CA 57.264 57.264 57.596 -0.332 RESID 25 (L): CB 38.198 38.198 41.578 -3.380 RESID 25 (L): H 8.036 8.036 7.696 0.340 RESID 26 (I): HA 4.859 4.859 3.667 1.192 RESID 26 (I): C 175.243 175.243 177.318 -2.075 RESID 26 (I): CA 53.902 53.902 63.747 -9.845 RESID 26 (I): CB 39.352 39.352 37.932 1.419 RESID 27 (N): N 120.911 120.911 114.257 6.654 RESID 27 (N): HA 4.658 4.658 4.733 -0.075 RESID 27 (N): C 176.874 176.874 175.647 1.227 RESID 27 (N): CA 54.463 54.463 53.999 0.464 RESID 27 (N): CB 41.474 41.474 40.465 1.009 RESID 27 (N): H 8.299 8.299 8.134 0.165 RESID 28 (H): N 109.473 109.473 118.692 -9.219 RESID 28 (H): HA 4.663 4.663 4.775 -0.112 RESID 28 (H): CA 54.408 54.408 56.868 -2.460 RESID 28 (H): H 8.412 8.412 8.672 -0.260 RESID 30 (Y): HA 4.762 4.762 4.568 0.194 RESID 30 (Y): C 176.813 176.813 175.423 1.390 RESID 30 (Y): CA 58.848 58.848 59.223 -0.375 RESID 30 (Y): CB 39.268 39.268 39.767 -0.499 RESID 31 (A): N 121.635 121.635 124.651 -3.016 RESID 31 (A): HA 3.629 3.629 3.770 -0.141 RESID 31 (A): C 178.631 178.631 178.769 -0.138 RESID 31 (A): CA 56.601 56.601 55.213 1.388 RESID 31 (A): CB 18.192 18.192 18.071 0.121 RESID 31 (A): H 7.979 7.979 8.620 -0.641 RESID 32 (I): N 114.598 114.598 118.237 -3.639 RESID 32 (I): HA 3.626 3.626 3.691 -0.065 RESID 32 (I): C 177.621 177.621 177.962 -0.341 RESID 32 (I): CA 64.812 64.812 63.211 1.601 RESID 32 (I): CB 37.519 37.519 36.570 0.949 RESID 32 (I): H 7.775 7.775 8.058 -0.283 RESID 33 (E): N 121.947 121.947 121.121 0.826 RESID 33 (E): HA 4.056 4.056 3.920 0.136 RESID 33 (E): C 179.211 179.211 179.088 0.123 RESID 33 (E): CA 59.043 59.043 59.714 -0.671 RESID 33 (E): CB 29.022 29.022 29.260 -0.238 RESID 33 (E): H 7.429 7.429 7.656 -0.227 RESID 34 (L): N 120.735 120.735 118.642 2.093 RESID 34 (L): HA 4.353 4.353 3.870 0.483 RESID 34 (L): CA 58.189 58.189 57.579 0.610 RESID 34 (L): CB 41.123 41.123 41.247 -0.124 RESID 34 (L): H 8.023 8.023 7.180 0.843 RESID 35 (L): N 119.128 119.128 120.425 -1.297 RESID 35 (L): HA 3.988 3.988 3.801 0.187 RESID 35 (L): C 177.882 177.882 178.806 -0.924 RESID 35 (L): CA 58.291 58.291 58.057 0.234 RESID 35 (L): CB 42.945 42.945 41.199 1.746 RESID 35 (L): H 7.899 7.899 7.861 0.038 RESID 36 (S): N 113.151 113.151 113.233 -0.082 RESID 36 (S): HA 4.135 4.135 4.106 0.029 RESID 36 (S): C 177.882 177.882 177.006 0.876 RESID 36 (S): CA 61.621 61.621 61.809 -0.188 RESID 36 (S): CB 63.041 63.041 62.749 0.292 RESID 36 (S): H 8.409 8.409 8.106 0.303 RESID 37 (S): N 117.184 117.184 117.176 0.008 RESID 37 (S): HA 4.351 4.351 4.147 0.204 RESID 37 (S): C 177.383 177.383 176.818 0.565 RESID 37 (S): CA 61.889 61.889 61.943 -0.054 RESID 37 (S): CB 63.070 63.070 62.922 0.147 RESID 37 (S): H 8.018 8.018 7.848 0.170 RESID 38 (E): N 123.329 123.329 121.129 2.200 RESID 38 (E): HA 4.252 4.252 4.079 0.173 RESID 38 (E): C 175.840 175.840 179.252 -3.412 RESID 38 (E): CA 59.734 59.734 59.321 0.414 RESID 38 (E): CB 29.438 29.438 29.652 -0.214 RESID 38 (E): H 7.807 7.807 8.040 -0.233 RESID 39 (I): N 118.114 118.114 116.764 1.350 RESID 39 (I): HA 3.597 3.597 3.653 -0.056 RESID 39 (I): C 178.523 178.523 177.547 0.976 RESID 39 (I): CA 66.420 66.420 65.252 1.168 RESID 39 (I): CB 37.395 37.395 37.184 0.211 RESID 39 (I): H 8.243 8.243 8.474 -0.231 RESID 40 (N): N 118.640 118.640 118.129 0.511 RESID 40 (N): HA 4.521 4.521 4.328 0.193 RESID 40 (N): C 178.024 178.024 177.255 0.769 RESID 40 (N): CA 57.435 57.435 56.166 1.269 RESID 40 (N): CB 39.212 39.212 37.913 1.299 RESID 40 (N): H 8.324 8.324 8.088 0.236 RESID 41 (D): N 121.895 121.895 120.601 1.294 RESID 41 (D): HA 4.402 4.402 4.466 -0.064 RESID 41 (D): C 178.499 178.499 178.045 0.454 RESID 41 (D): CA 57.680 57.680 56.717 0.963 RESID 41 (D): CB 40.018 40.018 40.592 -0.574 RESID 41 (D): H 8.465 8.465 7.896 0.569 RESID 42 (I): N 122.044 122.044 120.119 1.925 RESID 42 (I): HA 4.238 4.238 3.908 0.330 RESID 42 (I): C 180.184 180.184 178.061 2.123 RESID 42 (I): CA 64.005 64.005 63.816 0.189 RESID 42 (I): CB 38.722 38.722 38.308 0.414 RESID 42 (I): H 8.071 8.071 7.657 0.414 RESID 43 (E): N 121.312 121.312 119.102 2.210 RESID 43 (E): HA 4.003 4.003 4.098 -0.095 RESID 43 (E): C 179.211 179.211 178.317 0.894 RESID 43 (E): CA 59.853 59.853 59.331 0.522 RESID 43 (E): CB 29.605 29.605 29.865 -0.260 RESID 43 (E): H 8.941 8.941 8.329 0.612 RESID 44 (T): N 107.881 107.881 112.000 -4.119 RESID 44 (T): HA 4.511 4.511 4.474 0.037 RESID 44 (T): C 175.911 175.911 176.174 -0.263 RESID 44 (T): CA 62.939 62.939 63.067 -0.128 RESID 44 (T): CB 70.591 70.591 69.766 0.825 RESID 44 (T): H 8.259 8.259 8.129 0.130 RESID 45 (G): N 109.679 109.679 110.131 -0.452 RESID 45 (G): C 174.796 174.796 174.515 0.281 RESID 45 (G): CA 45.861 45.861 45.971 -0.110 RESID 45 (G): H 7.828 7.828 8.080 -0.252 RESID 46 (T): N 116.423 116.423 112.560 3.863 RESID 46 (T): HA 4.239 4.239 3.959 0.280 RESID 46 (T): C 174.060 174.060 173.936 0.124 RESID 46 (T): CA 64.711 64.711 62.439 2.272 RESID 46 (T): CB 68.841 68.841 67.204 1.637 RESID 46 (T): H 8.282 8.282 7.507 0.775 RESID 47 (K): N 119.717 119.717 121.100 -1.383 RESID 47 (K): HA 4.500 4.500 4.169 0.331 RESID 47 (K): C 173.917 173.917 176.284 -2.367 RESID 47 (K): CA 55.089 55.089 56.269 -1.180 RESID 47 (K): CB 35.769 35.769 32.891 2.878 RESID 47 (K): H 7.471 7.471 7.825 -0.354 RESID 48 (N): N 121.245 121.245 120.464 0.781 RESID 48 (N): HA 5.004 5.004 4.962 0.042 RESID 48 (N): C 174.368 174.368 174.090 0.278 RESID 48 (N): CA 52.933 52.933 52.883 0.050 RESID 48 (N): CB 40.185 40.185 40.859 -0.674 RESID 48 (N): H 8.609 8.609 8.548 0.061 RESID 49 (V): N 118.914 118.914 122.275 -3.361 RESID 49 (V): HA 4.554 4.554 4.203 0.351 RESID 49 (V): C 174.511 174.511 174.578 -0.067 RESID 49 (V): CA 60.134 60.134 60.843 -0.709 RESID 49 (V): CB 35.853 35.853 33.919 1.934 RESID 49 (V): H 8.157 8.157 8.181 -0.024 RESID 50 (D): N 121.965 121.965 123.760 -1.795 RESID 50 (D): HA 4.675 4.675 4.602 0.073 RESID 50 (D): C 176.695 176.695 177.880 -1.185 RESID 50 (D): CA 54.310 54.310 54.813 -0.503 RESID 50 (D): CB 42.017 42.017 41.710 0.307 RESID 50 (D): H 8.345 8.345 8.284 0.061 RESID 51 (G): N 109.036 109.036 106.947 2.089 RESID 51 (G): C 176.718 176.718 176.240 0.478 RESID 51 (G): CA 47.940 47.940 47.113 0.827 RESID 51 (G): H 8.924 8.924 8.559 0.365 RESID 52 (T): N 118.002 118.002 118.454 -0.452 RESID 52 (T): HA 4.439 4.439 3.864 0.575 RESID 52 (T): C 176.576 176.576 176.468 0.108 RESID 52 (T): CA 66.336 66.336 67.856 -1.520 RESID 52 (T): CB 68.508 68.508 68.763 -0.255 RESID 52 (T): H 8.402 8.402 8.070 0.332 RESID 53 (T): N 121.770 121.770 116.504 5.266 RESID 53 (T): HA 4.234 4.234 4.052 0.182 RESID 53 (T): C 175.721 175.721 176.267 -0.546 RESID 53 (T): CB 67.655 67.655 68.716 -1.062 RESID 53 (T): H 8.279 8.279 7.916 0.363 RESID 54 (Y): N 120.996 120.996 120.678 0.318 RESID 54 (Y): HA 3.938 3.938 4.053 -0.115 RESID 54 (Y): CA 61.926 61.926 61.945 -0.019 RESID 54 (Y): CB 38.198 38.198 37.966 0.232 RESID 54 (Y): H 8.338 8.338 8.021 0.317 RESID 55 (K): N 117.094 117.094 118.772 -1.678 RESID 55 (K): HA 3.929 3.929 3.981 -0.052 RESID 55 (K): C 179.828 179.828 178.885 0.943 RESID 55 (K): CA 59.596 59.596 59.263 0.334 RESID 55 (K): CB 32.312 32.312 32.134 0.178 RESID 55 (K): H 8.008 8.008 8.490 -0.482 RESID 56 (K): N 120.091 120.091 120.034 0.057 RESID 56 (K): HA 4.087 4.087 3.987 0.100 RESID 56 (K): C 179.425 179.425 179.121 0.304 RESID 56 (K): CA 59.912 59.912 59.655 0.257 RESID 56 (K): CB 32.549 32.549 32.158 0.391 RESID 56 (K): H 7.973 7.973 8.077 -0.104 RESID 57 (L): N 121.220 121.220 120.083 1.137 RESID 57 (L): HA 3.934 3.934 4.141 -0.207 RESID 57 (L): C 178.451 178.451 178.615 -0.164 RESID 57 (L): CA 58.533 58.533 57.763 0.770 RESID 57 (L): CB 40.251 40.251 42.152 -1.901 RESID 57 (L): H 8.351 8.351 8.024 0.327 RESID 58 (V): N 119.598 119.598 118.389 1.209 RESID 58 (V): HA 3.618 3.618 4.077 -0.459 RESID 58 (V): C 178.143 178.143 177.664 0.479 RESID 58 (V): CA 67.175 67.175 65.956 1.219 RESID 58 (V): CB 31.604 31.604 32.292 -0.688 RESID 58 (V): H 8.168 8.168 8.660 -0.492 RESID 59 (T): N 116.109 116.109 116.529 -0.420 RESID 59 (T): HA 4.342 4.342 4.131 0.211 RESID 59 (T): C 176.908 176.908 176.707 0.201 RESID 59 (T): CA 67.089 67.089 65.449 1.640 RESID 59 (T): CB 69.008 69.008 68.635 0.373 RESID 59 (T): H 8.039 8.039 8.328 -0.289 RESID 60 (L): N 123.250 123.250 123.001 0.249 RESID 60 (L): HA 4.197 4.197 3.966 0.231 RESID 60 (L): C 177.739 177.739 178.153 -0.414 RESID 60 (L): CA 58.495 58.495 58.977 -0.482 RESID 60 (L): CB 42.383 42.383 40.856 1.527 RESID 60 (L): H 7.983 7.983 8.105 -0.122 RESID 61 (Y): N 120.339 120.339 118.349 1.990 RESID 61 (Y): HA 4.285 4.285 4.329 -0.044 RESID 61 (Y): C 177.478 177.478 178.052 -0.574 RESID 61 (Y): CA 61.429 61.429 60.867 0.562 RESID 61 (Y): CB 38.685 38.685 37.819 0.866 RESID 61 (Y): H 8.715 8.715 7.810 0.905 RESID 62 (D): N 119.058 119.058 120.289 -1.231 RESID 62 (D): HA 4.241 4.241 4.160 0.081 RESID 62 (D): C 178.428 178.428 177.862 0.566 RESID 62 (D): CA 57.563 57.563 56.636 0.927 RESID 62 (D): CB 40.185 40.185 40.566 -0.381 RESID 62 (D): H 8.509 8.509 7.755 0.754 RESID 63 (R): N 119.499 119.499 117.196 2.303 RESID 63 (R): HA 4.101 4.101 4.407 -0.306 RESID 63 (R): C 178.428 178.428 177.337 1.091 RESID 63 (R): CA 59.472 59.472 57.533 1.939 RESID 63 (R): CB 29.855 29.855 31.760 -1.905 RESID 63 (R): H 7.903 7.903 7.765 0.138 RESID 64 (F): N 116.539 116.539 122.234 -5.695 RESID 64 (F): HA 4.386 4.386 4.292 0.094 RESID 64 (F): C 177.336 177.336 176.946 0.390 RESID 64 (F): CA 60.517 60.517 61.904 -1.387 RESID 64 (F): CB 39.768 39.768 39.344 0.424 RESID 64 (F): H 8.026 8.026 8.929 -0.903 RESID 65 (R): N 118.054 118.054 117.827 0.227 RESID 65 (R): HA 4.082 4.082 3.906 0.176 RESID 65 (R): C 176.742 176.742 177.816 -1.074 RESID 65 (R): CA 57.845 57.845 58.123 -0.278 RESID 65 (R): CB 30.438 30.438 30.183 0.255 RESID 65 (R): H 7.881 7.881 7.950 -0.069 RESID 66 (F): N 118.576 118.576 117.412 1.164 RESID 66 (F): HA 4.814 4.814 4.503 0.311 RESID 66 (F): C 175.793 175.793 177.389 -1.596 RESID 66 (F): CA 57.294 57.294 60.409 -3.115 RESID 66 (F): CB 39.601 39.601 39.424 0.177 RESID 66 (F): H 8.036 8.036 7.762 0.274 RESID 67 (E): N 121.344 121.344 116.958 4.386 RESID 67 (E): HA 4.331 4.331 4.497 -0.166 RESID 67 (E): C 175.199 175.199 176.677 -1.478 RESID 67 (E): CA 56.906 56.906 57.163 -0.257 RESID 67 (E): CB 30.271 30.271 31.616 -1.345 RESID 67 (E): H 8.102 8.102 8.025 0.077 N HA C CA CB H RESID 4 (M): -0.009 -0.240 1.451 1.721 -3.377 -0.028 RESID 5 (R): 2.801 -0.212 1.512 0.911 -2.476 -0.041 RESID 6 (M): -0.139 -0.121 0.348 1.713 0.307 -0.138 RESID 7 (S): 1.442 0.532 1.041 -2.200 1.658 0.076 RESID 8 (L): 2.361 -0.200 1.898 1.646 -0.068 0.414 RESID 9 (I): 0.142 0.184 -0.137 0.636 -0.383 -0.170 RESID 10 (G): 6.480 ----- -0.048 0.399 ----- -0.135 RESID 11 (E): -0.381 0.168 1.136 1.111 0.172 -0.006 RESID 12 (R): 3.442 0.231 0.353 -0.168 4.357 -0.495 RESID 13 (F): 1.720 0.851 -0.960 0.289 2.920 0.590 RESID 14 (T): 1.663 1.021 -0.137 -4.511 2.246 0.975 RESID 15 (E): 5.022 -0.177 1.171 2.601 -0.338 0.825 RESID 16 (E): 0.919 -0.561 1.686 4.409 0.782 0.531 RESID 17 (E): -0.004 -0.370 0.811 1.582 0.453 -0.031 RESID 18 (Q): -1.269 -0.344 -0.222 1.607 1.394 0.228 RESID 19 (K): -3.780 -0.095 0.202 -2.516 0.633 0.333 RESID 20 (L): 0.860 -0.112 -0.153 1.468 1.615 -0.158 RESID 21 (L): -4.075 -0.125 0.087 -1.964 1.420 -0.415 RESID 22 (L): -1.574 -0.027 -0.189 0.105 0.025 0.005 RESID 23 (N): -1.541 -0.018 0.460 0.524 0.212 0.037 RESID 24 (I): 4.905 -0.387 ----- 2.110 -0.364 -0.218 RESID 25 (L): -1.614 0.124 ----- -0.332 -3.380 0.340 RESID 26 (I): ----- 1.192 -2.075 -9.845 1.419 ----- RESID 27 (N): 6.654 -0.075 1.227 0.464 1.009 0.165 RESID 28 (H): -9.219 -0.112 ----- -2.460 ----- -0.260 RESID 30 (Y): ----- 0.194 1.390 -0.375 -0.499 ----- RESID 31 (A): -3.016 -0.141 -0.138 1.388 0.121 -0.641 RESID 32 (I): -3.639 -0.065 -0.341 1.601 0.949 -0.283 RESID 33 (E): 0.826 0.136 0.123 -0.671 -0.238 -0.227 RESID 34 (L): 2.093 0.483 ----- 0.610 -0.124 0.843 RESID 35 (L): -1.297 0.187 -0.924 0.234 1.746 0.038 RESID 36 (S): -0.082 0.029 0.876 -0.188 0.292 0.303 RESID 37 (S): 0.008 0.204 0.565 -0.054 0.147 0.170 RESID 38 (E): 2.200 0.173 -3.412 0.414 -0.214 -0.233 RESID 39 (I): 1.350 -0.056 0.976 1.168 0.211 -0.231 RESID 40 (N): 0.511 0.193 0.769 1.269 1.299 0.236 RESID 41 (D): 1.294 -0.064 0.454 0.963 -0.574 0.569 RESID 42 (I): 1.925 0.330 2.123 0.189 0.414 0.414 RESID 43 (E): 2.210 -0.095 0.894 0.522 -0.260 0.612 RESID 44 (T): -4.119 0.037 -0.263 -0.128 0.825 0.130 RESID 45 (G): -0.452 ----- 0.281 -0.110 ----- -0.252 RESID 46 (T): 3.863 0.280 0.124 2.272 1.637 0.775 RESID 47 (K): -1.383 0.331 -2.367 -1.180 2.878 -0.354 RESID 48 (N): 0.781 0.042 0.278 0.050 -0.674 0.061 RESID 49 (V): -3.361 0.351 -0.067 -0.709 1.934 -0.024 RESID 50 (D): -1.795 0.073 -1.185 -0.503 0.307 0.061 RESID 51 (G): 2.089 ----- 0.478 0.827 ----- 0.365 RESID 52 (T): -0.452 0.575 0.108 -1.520 -0.255 0.332 RESID 53 (T): 5.266 0.182 -0.546 ----- -1.062 0.363 RESID 54 (Y): 0.318 -0.115 ----- -0.019 0.232 0.317 RESID 55 (K): -1.678 -0.052 0.943 0.334 0.178 -0.482 RESID 56 (K): 0.057 0.100 0.304 0.257 0.391 -0.104 RESID 57 (L): 1.137 -0.207 -0.164 0.770 -1.901 0.327 RESID 58 (V): 1.209 -0.459 0.479 1.219 -0.688 -0.492 RESID 59 (T): -0.420 0.211 0.201 1.640 0.373 -0.289 RESID 60 (L): 0.249 0.231 -0.414 -0.482 1.527 -0.122 RESID 61 (Y): 1.990 -0.044 -0.574 0.562 0.866 0.905 RESID 62 (D): -1.231 0.081 0.566 0.927 -0.381 0.754 RESID 63 (R): 2.303 -0.306 1.091 1.939 -1.905 0.138 RESID 64 (F): -5.695 0.094 0.390 -1.387 0.424 -0.903 RESID 65 (R): 0.227 0.176 -1.074 -0.278 0.255 -0.069 RESID 66 (F): 1.164 0.311 -1.596 -3.115 0.177 0.274 RESID 67 (E): 4.386 -0.166 -1.478 -0.257 -1.345 0.077 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 61 Average Difference: -0.388 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 66 Average Difference: -0.083 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 59 Average Difference: -0.160 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.913 ppm Count: 63 Average Difference: -0.124 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 60 Average Difference: -0.289 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 61 Average Difference: -0.095 +/- 0.398 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.900 -0.293 RESID 3 (H): C 175.119 175.119 173.740 1.379 RESID 3 (H): CA 56.519 56.519 55.716 0.803 RESID 3 (H): CB 30.438 30.438 31.385 -0.947 RESID 4 (M): N 121.890 121.890 121.193 0.697 RESID 4 (M): HA 4.476 4.476 4.729 -0.253 RESID 4 (M): C 175.983 175.983 174.422 1.561 RESID 4 (M): CA 56.072 56.072 54.356 1.716 RESID 4 (M): CB 32.937 32.937 35.188 -2.252 RESID 4 (M): H 8.432 8.432 8.611 -0.179 RESID 5 (R): N 122.679 122.679 121.578 1.101 RESID 5 (R): HA 4.366 4.366 4.570 -0.204 RESID 5 (R): C 176.386 176.386 175.396 0.990 RESID 5 (R): CA 56.685 56.685 55.984 0.701 RESID 5 (R): CB 30.854 30.854 32.666 -1.812 RESID 5 (R): H 8.480 8.480 8.602 -0.122 RESID 6 (M): N 121.708 121.708 121.954 -0.246 RESID 6 (M): HA 4.510 4.510 4.615 -0.105 RESID 6 (M): C 176.339 176.339 175.788 0.551 RESID 6 (M): CA 56.095 56.095 54.202 1.893 RESID 6 (M): CB 32.854 32.854 32.374 0.480 RESID 6 (M): H 8.529 8.529 8.618 -0.089 RESID 7 (S): N 116.474 116.474 115.625 0.849 RESID 7 (S): HA 4.600 4.600 4.073 0.527 RESID 7 (S): C 174.629 174.629 173.743 0.886 RESID 7 (S): CA 58.595 58.595 60.513 -1.918 RESID 7 (S): CB 64.101 64.101 61.754 2.347 RESID 7 (S): H 8.351 8.351 8.207 0.143 RESID 8 (L): N 123.790 123.790 122.963 0.827 RESID 8 (L): HA 4.441 4.441 4.725 -0.284 RESID 8 (L): C 178.072 178.072 176.229 1.843 RESID 8 (L): CA 55.504 55.504 53.639 1.865 RESID 8 (L): CB 42.156 42.156 42.902 -0.746 RESID 8 (L): H 8.416 8.416 7.948 0.468 RESID 9 (I): N 120.390 120.390 120.451 -0.061 RESID 9 (I): HA 4.042 4.042 3.894 0.148 RESID 9 (I): C 177.051 177.051 176.863 0.188 RESID 9 (I): CA 63.255 63.255 62.169 1.086 RESID 9 (I): CB 38.102 38.102 38.399 -0.297 RESID 9 (I): H 8.128 8.128 8.195 -0.067 RESID 10 (G): N 109.855 109.855 104.758 5.097 RESID 10 (G): C 174.748 174.748 174.374 0.374 RESID 10 (G): CA 46.080 46.080 45.206 0.874 RESID 10 (G): H 8.480 8.480 8.629 -0.149 RESID 11 (E): N 118.723 118.723 118.180 0.543 RESID 11 (E): HA 4.279 4.279 4.116 0.163 RESID 11 (E): C 176.742 176.742 175.625 1.117 RESID 11 (E): CA 56.762 56.762 55.564 1.198 RESID 11 (E): CB 30.188 30.188 30.023 0.165 RESID 11 (E): H 7.888 7.888 7.779 0.109 RESID 12 (R): N 118.996 118.996 116.486 2.510 RESID 12 (R): HA 4.291 4.291 4.067 0.224 RESID 12 (R): C 175.603 175.603 175.281 0.322 RESID 12 (R): CA 56.512 56.512 56.483 0.028 RESID 12 (R): CB 31.604 31.604 27.426 4.178 RESID 12 (R): H 7.888 7.888 8.351 -0.463 RESID 13 (F): N 118.509 118.509 117.168 1.341 RESID 13 (F): HA 5.227 5.227 4.452 0.775 RESID 13 (F): C 176.790 176.790 177.976 -1.186 RESID 13 (F): CA 56.622 56.622 56.263 0.359 RESID 13 (F): CB 41.655 41.655 38.744 2.911 RESID 13 (F): H 8.098 8.098 7.645 0.453 RESID 14 (T): N 116.065 116.065 114.609 1.456 RESID 14 (T): HA 4.963 4.963 4.026 0.937 RESID 14 (T): C 175.626 175.626 176.021 -0.395 RESID 14 (T): CA 61.214 61.214 65.897 -4.683 RESID 14 (T): CB 71.198 71.198 68.886 2.312 RESID 14 (T): H 9.560 9.560 8.654 0.906 RESID 15 (E): N 122.039 122.039 117.943 4.096 RESID 15 (E): HA 4.034 4.034 4.313 -0.279 RESID 15 (E): C 178.903 178.903 177.861 1.042 RESID 15 (E): CA 60.868 60.868 58.077 2.791 RESID 15 (E): CB 29.272 29.272 29.747 -0.475 RESID 15 (E): H 9.204 9.204 8.384 0.820 RESID 16 (E): N 118.330 118.330 117.341 0.989 RESID 16 (E): HA 4.053 4.053 4.674 -0.621 RESID 16 (E): C 179.496 179.496 177.446 2.050 RESID 16 (E): CA 59.928 59.928 55.284 4.644 RESID 16 (E): CB 29.772 29.772 29.052 0.720 RESID 16 (E): H 8.530 8.530 8.023 0.507 RESID 17 (E): N 120.584 120.584 120.506 0.078 RESID 17 (E): HA 3.866 3.866 4.247 -0.381 RESID 17 (E): C 178.333 178.333 177.553 0.780 RESID 17 (E): CA 59.844 59.844 58.279 1.565 RESID 17 (E): CB 29.772 29.772 29.336 0.436 RESID 17 (E): H 7.837 7.837 7.827 0.010 RESID 18 (Q): N 117.442 117.442 118.667 -1.225 RESID 18 (Q): HA 3.655 3.655 3.947 -0.292 RESID 18 (Q): C 177.716 177.716 177.968 -0.252 RESID 18 (Q): CA 60.178 60.178 58.593 1.585 RESID 18 (Q): CB 28.855 28.855 27.443 1.412 RESID 18 (Q): H 8.668 8.668 8.508 0.160 RESID 19 (K): N 117.910 117.910 121.615 -3.705 RESID 19 (K): HA 3.984 3.984 4.093 -0.109 RESID 19 (K): C 178.808 178.808 178.537 0.271 RESID 19 (K): CA 56.256 56.256 58.694 -2.438 RESID 19 (K): CB 32.132 32.132 31.552 0.581 RESID 19 (K): H 7.962 7.962 7.668 0.294 RESID 20 (L): N 120.585 120.585 118.997 1.588 RESID 20 (L): HA 4.135 4.135 4.252 -0.117 RESID 20 (L): C 179.282 179.282 179.543 -0.261 RESID 20 (L): CA 58.595 58.595 57.030 1.565 RESID 20 (L): CB 42.184 42.184 40.554 1.630 RESID 20 (L): H 7.837 7.837 7.915 -0.078 RESID 21 (L): N 117.443 117.443 121.354 -3.911 RESID 21 (L): HA 3.831 3.831 3.993 -0.162 RESID 21 (L): C 178.594 178.594 178.465 0.129 RESID 21 (L): CA 56.298 56.298 58.421 -2.123 RESID 21 (L): CB 42.388 42.388 41.173 1.215 RESID 21 (L): H 7.916 7.916 8.380 -0.464 RESID 22 (L): N 118.607 118.607 119.667 -1.060 RESID 22 (L): HA 3.880 3.880 4.041 -0.161 RESID 22 (L): C 178.119 178.119 178.448 -0.329 RESID 22 (L): CA 58.181 58.181 57.825 0.356 RESID 22 (L): CB 41.948 41.948 41.539 0.409 RESID 22 (L): H 8.402 8.402 8.088 0.314 RESID 23 (N): N 116.295 116.295 117.828 -1.533 RESID 23 (N): HA 4.429 4.429 4.446 -0.017 RESID 23 (N): C 177.811 177.811 178.630 -0.819 RESID 23 (N): CA 56.735 56.735 56.180 0.555 RESID 23 (N): CB 38.685 38.685 38.346 0.339 RESID 23 (N): H 8.203 8.203 8.190 0.013 RESID 24 (I): N 118.220 118.220 117.578 0.642 RESID 24 (I): HA 3.956 3.956 4.154 -0.198 RESID 24 (I): CA 64.896 64.896 64.306 0.590 RESID 24 (I): CB 38.326 38.326 37.963 0.363 RESID 24 (I): H 7.686 7.686 7.872 -0.185 RESID 25 (L): N 119.933 119.933 121.453 -1.520 RESID 25 (L): HA 4.165 4.165 4.352 -0.187 RESID 25 (L): CA 57.264 57.264 57.309 -0.045 RESID 25 (L): CB 38.198 38.198 42.512 -4.314 RESID 25 (L): H 8.036 8.036 7.776 0.260 RESID 26 (I): HA 4.859 4.859 3.942 0.917 RESID 26 (I): C 175.243 175.243 176.508 -1.265 RESID 26 (I): CA 53.902 53.902 61.255 -7.353 RESID 26 (I): CB 39.352 39.352 37.710 1.642 RESID 27 (N): N 120.911 120.911 118.886 2.025 RESID 27 (N): HA 4.658 4.658 4.297 0.361 RESID 27 (N): C 176.874 176.874 174.257 2.617 RESID 27 (N): CA 54.463 54.463 53.789 0.673 RESID 27 (N): CB 41.474 41.474 37.740 3.734 RESID 27 (N): H 8.299 8.299 8.338 -0.039 RESID 28 (H): N 109.473 109.473 115.875 -6.402 RESID 28 (H): HA 4.663 4.663 4.653 0.010 RESID 28 (H): CA 54.408 54.408 56.867 -2.459 RESID 28 (H): H 8.412 8.412 7.386 1.026 RESID 30 (Y): HA 4.762 4.762 4.196 0.566 RESID 30 (Y): C 176.813 176.813 176.553 0.260 RESID 30 (Y): CA 58.848 58.848 61.046 -2.198 RESID 30 (Y): CB 39.268 39.268 38.693 0.575 RESID 31 (A): N 121.635 121.635 122.203 -0.568 RESID 31 (A): HA 3.629 3.629 3.939 -0.310 RESID 31 (A): C 178.631 178.631 178.766 -0.135 RESID 31 (A): CA 56.601 56.601 54.836 1.765 RESID 31 (A): CB 18.192 18.192 18.341 -0.149 RESID 31 (A): H 7.979 7.979 8.552 -0.573 RESID 32 (I): N 114.598 114.598 118.352 -3.754 RESID 32 (I): HA 3.626 3.626 3.603 0.023 RESID 32 (I): C 177.621 177.621 177.512 0.109 RESID 32 (I): CA 64.812 64.812 63.881 0.931 RESID 32 (I): CB 37.519 37.519 37.457 0.062 RESID 32 (I): H 7.775 7.775 7.661 0.114 RESID 33 (E): N 121.947 121.947 120.338 1.609 RESID 33 (E): HA 4.056 4.056 3.897 0.159 RESID 33 (E): C 179.211 179.211 178.874 0.337 RESID 33 (E): CA 59.043 59.043 59.212 -0.169 RESID 33 (E): CB 29.022 29.022 28.652 0.370 RESID 33 (E): H 7.429 7.429 7.466 -0.037 RESID 34 (L): N 120.735 120.735 119.349 1.386 RESID 34 (L): HA 4.353 4.353 3.954 0.399 RESID 34 (L): CA 58.189 58.189 57.701 0.488 RESID 34 (L): CB 41.123 41.123 40.912 0.211 RESID 34 (L): H 8.023 8.023 7.193 0.830 RESID 35 (L): N 119.128 119.128 120.375 -1.247 RESID 35 (L): HA 3.988 3.988 3.703 0.285 RESID 35 (L): C 177.882 177.882 178.727 -0.845 RESID 35 (L): CA 58.291 58.291 58.577 -0.286 RESID 35 (L): CB 42.945 42.945 41.563 1.382 RESID 35 (L): H 7.899 7.899 8.003 -0.104 RESID 36 (S): N 113.151 113.151 113.016 0.135 RESID 36 (S): HA 4.135 4.135 4.048 0.087 RESID 36 (S): C 177.882 177.882 176.930 0.952 RESID 36 (S): CA 61.621 61.621 61.687 -0.066 RESID 36 (S): CB 63.041 63.041 62.763 0.278 RESID 36 (S): H 8.409 8.409 8.073 0.336 RESID 37 (S): N 117.184 117.184 117.143 0.041 RESID 37 (S): HA 4.351 4.351 4.077 0.274 RESID 37 (S): C 177.383 177.383 176.776 0.607 RESID 37 (S): CA 61.889 61.889 61.487 0.402 RESID 37 (S): CB 63.070 63.070 62.835 0.235 RESID 37 (S): H 8.018 8.018 7.827 0.191 RESID 38 (E): N 123.329 123.329 121.120 2.209 RESID 38 (E): HA 4.252 4.252 4.080 0.172 RESID 38 (E): C 175.840 175.840 179.248 -3.408 RESID 38 (E): CA 59.734 59.734 59.430 0.304 RESID 38 (E): CB 29.438 29.438 29.725 -0.287 RESID 38 (E): H 7.807 7.807 8.138 -0.331 RESID 39 (I): N 118.114 118.114 116.719 1.395 RESID 39 (I): HA 3.597 3.597 3.662 -0.065 RESID 39 (I): C 178.523 178.523 177.549 0.974 RESID 39 (I): CA 66.420 66.420 65.196 1.224 RESID 39 (I): CB 37.395 37.395 37.167 0.228 RESID 39 (I): H 8.243 8.243 8.378 -0.135 RESID 40 (N): N 118.640 118.640 118.198 0.442 RESID 40 (N): HA 4.521 4.521 4.324 0.197 RESID 40 (N): C 178.024 178.024 177.280 0.744 RESID 40 (N): CA 57.435 57.435 56.162 1.273 RESID 40 (N): CB 39.212 39.212 37.868 1.344 RESID 40 (N): H 8.324 8.324 8.096 0.228 RESID 41 (D): N 121.895 121.895 120.800 1.095 RESID 41 (D): HA 4.402 4.402 4.439 -0.037 RESID 41 (D): C 178.499 178.499 178.075 0.424 RESID 41 (D): CA 57.680 57.680 56.773 0.907 RESID 41 (D): CB 40.018 40.018 40.527 -0.509 RESID 41 (D): H 8.465 8.465 7.883 0.582 RESID 42 (I): N 122.044 122.044 120.128 1.916 RESID 42 (I): HA 4.238 4.238 3.773 0.465 RESID 42 (I): C 180.184 180.184 178.006 2.178 RESID 42 (I): CA 64.005 64.005 64.553 -0.548 RESID 42 (I): CB 38.722 38.722 38.122 0.600 RESID 42 (I): H 8.071 8.071 7.654 0.417 RESID 43 (E): N 121.312 121.312 118.785 2.527 RESID 43 (E): HA 4.003 4.003 4.111 -0.108 RESID 43 (E): C 179.211 179.211 178.421 0.790 RESID 43 (E): CA 59.853 59.853 59.221 0.632 RESID 43 (E): CB 29.605 29.605 29.876 -0.271 RESID 43 (E): H 8.941 8.941 8.105 0.836 RESID 44 (T): N 107.881 107.881 110.656 -2.775 RESID 44 (T): HA 4.511 4.511 4.416 0.095 RESID 44 (T): C 175.911 175.911 176.117 -0.206 RESID 44 (T): CA 62.939 62.939 62.435 0.503 RESID 44 (T): CB 70.591 70.591 69.536 1.055 RESID 44 (T): H 8.259 8.259 8.109 0.150 RESID 45 (G): N 109.679 109.679 109.874 -0.195 RESID 45 (G): C 174.796 174.796 174.322 0.474 RESID 45 (G): CA 45.861 45.861 45.262 0.599 RESID 45 (G): H 7.828 7.828 8.024 -0.196 RESID 46 (T): N 116.423 116.423 110.224 6.199 RESID 46 (T): HA 4.239 4.239 3.886 0.353 RESID 46 (T): C 174.060 174.060 174.962 -0.902 RESID 46 (T): CA 64.711 64.711 62.441 2.270 RESID 46 (T): CB 68.841 68.841 66.997 1.844 RESID 46 (T): H 8.282 8.282 7.493 0.789 RESID 47 (K): N 119.717 119.717 122.014 -2.297 RESID 47 (K): HA 4.500 4.500 4.064 0.436 RESID 47 (K): C 173.917 173.917 176.109 -2.192 RESID 47 (K): CA 55.089 55.089 56.871 -1.782 RESID 47 (K): CB 35.769 35.769 32.725 3.044 RESID 47 (K): H 7.471 7.471 7.970 -0.499 RESID 48 (N): N 121.245 121.245 121.230 0.015 RESID 48 (N): HA 5.004 5.004 4.856 0.148 RESID 48 (N): C 174.368 174.368 173.507 0.861 RESID 48 (N): CA 52.933 52.933 53.166 -0.233 RESID 48 (N): CB 40.185 40.185 39.577 0.608 RESID 48 (N): H 8.609 8.609 8.504 0.105 RESID 49 (V): N 118.914 118.914 122.433 -3.519 RESID 49 (V): HA 4.554 4.554 4.229 0.325 RESID 49 (V): C 174.511 174.511 174.702 -0.191 RESID 49 (V): CA 60.134 60.134 61.544 -1.410 RESID 49 (V): CB 35.853 35.853 34.214 1.639 RESID 49 (V): H 8.157 8.157 8.298 -0.141 RESID 50 (D): N 121.965 121.965 121.902 0.063 RESID 50 (D): HA 4.675 4.675 4.642 0.033 RESID 50 (D): C 176.695 176.695 177.632 -0.937 RESID 50 (D): CA 54.310 54.310 54.255 0.055 RESID 50 (D): CB 42.017 42.017 42.191 -0.174 RESID 50 (D): H 8.345 8.345 8.409 -0.064 RESID 51 (G): N 109.036 109.036 106.433 2.603 RESID 51 (G): C 176.718 176.718 176.021 0.697 RESID 51 (G): CA 47.940 47.940 47.051 0.889 RESID 51 (G): H 8.924 8.924 8.530 0.394 RESID 52 (T): N 118.002 118.002 118.305 -0.303 RESID 52 (T): HA 4.439 4.439 3.908 0.531 RESID 52 (T): C 176.576 176.576 176.468 0.108 RESID 52 (T): CA 66.336 66.336 67.922 -1.586 RESID 52 (T): CB 68.508 68.508 68.489 0.019 RESID 52 (T): H 8.402 8.402 8.032 0.370 RESID 53 (T): N 121.770 121.770 117.073 4.697 RESID 53 (T): HA 4.234 4.234 4.051 0.183 RESID 53 (T): C 175.721 175.721 176.164 -0.443 RESID 53 (T): CB 67.655 67.655 68.668 -1.013 RESID 53 (T): H 8.279 8.279 7.894 0.385 RESID 54 (Y): N 120.996 120.996 120.466 0.530 RESID 54 (Y): HA 3.938 3.938 4.068 -0.130 RESID 54 (Y): CA 61.926 61.926 61.840 0.086 RESID 54 (Y): CB 38.198 38.198 37.927 0.271 RESID 54 (Y): H 8.338 8.338 8.109 0.229 RESID 55 (K): N 117.094 117.094 118.780 -1.686 RESID 55 (K): HA 3.929 3.929 3.976 -0.047 RESID 55 (K): C 179.828 179.828 178.860 0.968 RESID 55 (K): CA 59.596 59.596 59.238 0.358 RESID 55 (K): CB 32.312 32.312 32.141 0.172 RESID 55 (K): H 8.008 8.008 8.542 -0.534 RESID 56 (K): N 120.091 120.091 119.549 0.542 RESID 56 (K): HA 4.087 4.087 3.979 0.108 RESID 56 (K): C 179.425 179.425 179.218 0.207 RESID 56 (K): CA 59.912 59.912 59.901 0.011 RESID 56 (K): CB 32.549 32.549 32.321 0.228 RESID 56 (K): H 7.973 7.973 8.126 -0.153 RESID 57 (L): N 121.220 121.220 117.032 4.188 RESID 57 (L): HA 3.934 3.934 4.417 -0.483 RESID 57 (L): C 178.451 178.451 178.663 -0.212 RESID 57 (L): CA 58.533 58.533 58.004 0.529 RESID 57 (L): CB 40.251 40.251 41.715 -1.464 RESID 57 (L): H 8.351 8.351 7.833 0.518 RESID 58 (V): N 119.598 119.598 119.979 -0.381 RESID 58 (V): HA 3.618 3.618 4.077 -0.459 RESID 58 (V): C 178.143 178.143 177.519 0.624 RESID 58 (V): CA 67.175 67.175 66.068 1.107 RESID 58 (V): CB 31.604 31.604 31.728 -0.124 RESID 58 (V): H 8.168 8.168 8.732 -0.564 RESID 59 (T): N 116.109 116.109 116.642 -0.533 RESID 59 (T): HA 4.342 4.342 4.141 0.201 RESID 59 (T): C 176.908 176.908 176.791 0.117 RESID 59 (T): CA 67.089 67.089 65.226 1.863 RESID 59 (T): CB 69.008 69.008 68.557 0.451 RESID 59 (T): H 8.039 8.039 8.228 -0.189 RESID 60 (L): N 123.250 123.250 122.537 0.713 RESID 60 (L): HA 4.197 4.197 4.000 0.197 RESID 60 (L): C 177.739 177.739 178.263 -0.524 RESID 60 (L): CA 58.495 58.495 59.016 -0.521 RESID 60 (L): CB 42.383 42.383 40.842 1.541 RESID 60 (L): H 7.983 7.983 8.107 -0.124 RESID 61 (Y): N 120.339 120.339 118.492 1.847 RESID 61 (Y): HA 4.285 4.285 4.323 -0.038 RESID 61 (Y): C 177.478 177.478 178.024 -0.546 RESID 61 (Y): CA 61.429 61.429 60.842 0.587 RESID 61 (Y): CB 38.685 38.685 37.835 0.850 RESID 61 (Y): H 8.715 8.715 7.825 0.890 RESID 62 (D): N 119.058 119.058 120.373 -1.315 RESID 62 (D): HA 4.241 4.241 4.164 0.077 RESID 62 (D): C 178.428 178.428 177.900 0.528 RESID 62 (D): CA 57.563 57.563 56.780 0.783 RESID 62 (D): CB 40.185 40.185 40.649 -0.464 RESID 62 (D): H 8.509 8.509 7.790 0.719 RESID 63 (R): N 119.499 119.499 117.329 2.170 RESID 63 (R): HA 4.101 4.101 4.391 -0.290 RESID 63 (R): C 178.428 178.428 177.464 0.964 RESID 63 (R): CA 59.472 59.472 57.739 1.732 RESID 63 (R): CB 29.855 29.855 31.694 -1.839 RESID 63 (R): H 7.903 7.903 7.794 0.109 RESID 64 (F): N 116.539 116.539 122.176 -5.637 RESID 64 (F): HA 4.386 4.386 4.495 -0.109 RESID 64 (F): C 177.336 177.336 177.070 0.266 RESID 64 (F): CA 60.517 60.517 61.508 -0.991 RESID 64 (F): CB 39.768 39.768 39.396 0.372 RESID 64 (F): H 8.026 8.026 9.021 -0.995 RESID 65 (R): N 118.054 118.054 117.427 0.627 RESID 65 (R): HA 4.082 4.082 3.930 0.152 RESID 65 (R): C 176.742 176.742 177.975 -1.233 RESID 65 (R): CA 57.845 57.845 57.749 0.096 RESID 65 (R): CB 30.438 30.438 30.024 0.414 RESID 65 (R): H 7.881 7.881 7.996 -0.115 RESID 66 (F): N 118.576 118.576 117.539 1.037 RESID 66 (F): HA 4.814 4.814 4.523 0.291 RESID 66 (F): C 175.793 175.793 177.431 -1.638 RESID 66 (F): CA 57.294 57.294 60.324 -3.030 RESID 66 (F): CB 39.601 39.601 39.406 0.195 RESID 66 (F): H 8.036 8.036 7.773 0.263 RESID 67 (E): N 121.344 121.344 117.938 3.406 RESID 67 (E): HA 4.331 4.331 4.447 -0.116 RESID 67 (E): C 175.199 175.199 176.913 -1.714 RESID 67 (E): CA 56.906 56.906 56.866 0.040 RESID 67 (E): CB 30.271 30.271 30.781 -0.510 RESID 67 (E): H 8.102 8.102 8.052 0.050 N HA C CA CB H RESID 4 (M): 0.697 -0.253 1.561 1.716 -2.252 -0.179 RESID 5 (R): 1.101 -0.204 0.990 0.701 -1.812 -0.122 RESID 6 (M): -0.246 -0.105 0.551 1.893 0.480 -0.089 RESID 7 (S): 0.849 0.527 0.886 -1.918 2.347 0.143 RESID 8 (L): 0.827 -0.284 1.843 1.865 -0.746 0.468 RESID 9 (I): -0.061 0.148 0.188 1.086 -0.297 -0.067 RESID 10 (G): 5.097 ----- 0.374 0.874 ----- -0.149 RESID 11 (E): 0.543 0.163 1.117 1.198 0.165 0.109 RESID 12 (R): 2.510 0.224 0.322 0.028 4.178 -0.463 RESID 13 (F): 1.341 0.775 -1.186 0.359 2.911 0.453 RESID 14 (T): 1.456 0.937 -0.395 -4.683 2.312 0.906 RESID 15 (E): 4.096 -0.279 1.042 2.791 -0.475 0.820 RESID 16 (E): 0.989 -0.621 2.050 4.644 0.720 0.507 RESID 17 (E): 0.078 -0.381 0.780 1.565 0.436 0.010 RESID 18 (Q): -1.225 -0.292 -0.252 1.585 1.412 0.160 RESID 19 (K): -3.705 -0.109 0.271 -2.438 0.581 0.294 RESID 20 (L): 1.588 -0.117 -0.261 1.565 1.630 -0.078 RESID 21 (L): -3.911 -0.162 0.129 -2.123 1.215 -0.464 RESID 22 (L): -1.060 -0.161 -0.329 0.356 0.409 0.314 RESID 23 (N): -1.533 -0.017 -0.819 0.555 0.339 0.013 RESID 24 (I): 0.642 -0.198 ----- 0.590 0.363 -0.185 RESID 25 (L): -1.520 -0.187 ----- -0.045 -4.314 0.260 RESID 26 (I): ----- 0.917 -1.265 -7.353 1.642 ----- RESID 27 (N): 2.025 0.361 2.617 0.673 3.734 -0.039 RESID 28 (H): -6.402 0.010 ----- -2.459 ----- 1.026 RESID 30 (Y): ----- 0.566 0.260 -2.198 0.575 ----- RESID 31 (A): -0.568 -0.310 -0.135 1.765 -0.149 -0.573 RESID 32 (I): -3.754 0.023 0.109 0.931 0.062 0.114 RESID 33 (E): 1.609 0.159 0.337 -0.169 0.370 -0.037 RESID 34 (L): 1.386 0.399 ----- 0.488 0.211 0.830 RESID 35 (L): -1.247 0.285 -0.845 -0.286 1.382 -0.104 RESID 36 (S): 0.135 0.087 0.952 -0.066 0.278 0.336 RESID 37 (S): 0.041 0.274 0.607 0.402 0.235 0.191 RESID 38 (E): 2.209 0.172 -3.408 0.304 -0.287 -0.331 RESID 39 (I): 1.395 -0.065 0.974 1.224 0.228 -0.135 RESID 40 (N): 0.442 0.197 0.744 1.273 1.344 0.228 RESID 41 (D): 1.095 -0.037 0.424 0.907 -0.509 0.582 RESID 42 (I): 1.916 0.465 2.178 -0.548 0.600 0.417 RESID 43 (E): 2.527 -0.108 0.790 0.632 -0.271 0.836 RESID 44 (T): -2.775 0.095 -0.206 0.503 1.055 0.150 RESID 45 (G): -0.195 ----- 0.474 0.599 ----- -0.196 RESID 46 (T): 6.199 0.353 -0.902 2.270 1.844 0.789 RESID 47 (K): -2.297 0.436 -2.192 -1.782 3.044 -0.499 RESID 48 (N): 0.015 0.148 0.861 -0.233 0.608 0.105 RESID 49 (V): -3.519 0.325 -0.191 -1.410 1.639 -0.141 RESID 50 (D): 0.063 0.033 -0.937 0.055 -0.174 -0.064 RESID 51 (G): 2.603 ----- 0.697 0.889 ----- 0.394 RESID 52 (T): -0.303 0.531 0.108 -1.586 0.019 0.370 RESID 53 (T): 4.697 0.183 -0.443 ----- -1.013 0.385 RESID 54 (Y): 0.530 -0.130 ----- 0.086 0.271 0.229 RESID 55 (K): -1.686 -0.047 0.968 0.358 0.172 -0.534 RESID 56 (K): 0.542 0.108 0.207 0.011 0.228 -0.153 RESID 57 (L): 4.188 -0.483 -0.212 0.529 -1.464 0.518 RESID 58 (V): -0.381 -0.459 0.624 1.107 -0.124 -0.564 RESID 59 (T): -0.533 0.201 0.117 1.863 0.451 -0.189 RESID 60 (L): 0.713 0.197 -0.524 -0.521 1.541 -0.124 RESID 61 (Y): 1.847 -0.038 -0.546 0.587 0.850 0.890 RESID 62 (D): -1.315 0.077 0.528 0.783 -0.464 0.719 RESID 63 (R): 2.170 -0.290 0.964 1.732 -1.839 0.109 RESID 64 (F): -5.637 -0.109 0.266 -0.991 0.372 -0.995 RESID 65 (R): 0.627 0.152 -1.233 0.096 0.414 -0.115 RESID 66 (F): 1.037 0.291 -1.638 -3.030 0.195 0.263 RESID 67 (E): 3.406 -0.116 -1.714 0.040 -0.510 0.050 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 61 Average Difference: -0.350 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 66 Average Difference: -0.076 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 59 Average Difference: -0.164 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.767 ppm Count: 63 Average Difference: -0.166 +/- 1.773 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 60 Average Difference: -0.420 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 61 Average Difference: -0.121 +/- 0.420 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.763 -0.156 RESID 3 (H): C 175.119 175.119 174.023 1.096 RESID 3 (H): CA 56.519 56.519 55.523 0.996 RESID 3 (H): CB 30.438 30.438 31.820 -1.381 RESID 4 (M): N 121.890 121.890 122.388 -0.498 RESID 4 (M): HA 4.476 4.476 4.675 -0.199 RESID 4 (M): C 175.983 175.983 174.614 1.369 RESID 4 (M): CA 56.072 56.072 54.727 1.345 RESID 4 (M): CB 32.937 32.937 33.609 -0.672 RESID 4 (M): H 8.432 8.432 8.644 -0.212 RESID 5 (R): N 122.679 122.679 123.218 -0.539 RESID 5 (R): HA 4.366 4.366 4.609 -0.243 RESID 5 (R): C 176.386 176.386 174.939 1.447 RESID 5 (R): CA 56.685 56.685 55.471 1.214 RESID 5 (R): CB 30.854 30.854 32.800 -1.946 RESID 5 (R): H 8.480 8.480 8.515 -0.035 RESID 6 (M): N 121.708 121.708 123.348 -1.640 RESID 6 (M): HA 4.510 4.510 4.672 -0.162 RESID 6 (M): C 176.339 176.339 176.137 0.202 RESID 6 (M): CA 56.095 56.095 54.116 1.979 RESID 6 (M): CB 32.854 32.854 32.313 0.541 RESID 6 (M): H 8.529 8.529 8.625 -0.096 RESID 7 (S): N 116.474 116.474 115.776 0.698 RESID 7 (S): HA 4.600 4.600 4.066 0.534 RESID 7 (S): C 174.629 174.629 173.749 0.880 RESID 7 (S): CA 58.595 58.595 60.550 -1.955 RESID 7 (S): CB 64.101 64.101 61.703 2.398 RESID 7 (S): H 8.351 8.351 8.237 0.114 RESID 8 (L): N 123.790 123.790 122.251 1.539 RESID 8 (L): HA 4.441 4.441 4.774 -0.333 RESID 8 (L): C 178.072 178.072 176.513 1.559 RESID 8 (L): CA 55.504 55.504 53.505 1.999 RESID 8 (L): CB 42.156 42.156 42.513 -0.357 RESID 8 (L): H 8.416 8.416 7.889 0.527 RESID 9 (I): N 120.390 120.390 121.519 -1.129 RESID 9 (I): HA 4.042 4.042 3.929 0.113 RESID 9 (I): C 177.051 177.051 176.840 0.211 RESID 9 (I): CA 63.255 63.255 62.530 0.725 RESID 9 (I): CB 38.102 38.102 38.484 -0.382 RESID 9 (I): H 8.128 8.128 8.413 -0.285 RESID 10 (G): N 109.855 109.855 104.884 4.971 RESID 10 (G): C 174.748 174.748 174.407 0.341 RESID 10 (G): CA 46.080 46.080 45.013 1.067 RESID 10 (G): H 8.480 8.480 8.571 -0.091 RESID 11 (E): N 118.723 118.723 119.157 -0.434 RESID 11 (E): HA 4.279 4.279 4.470 -0.191 RESID 11 (E): C 176.742 176.742 176.498 0.244 RESID 11 (E): CA 56.762 56.762 56.095 0.667 RESID 11 (E): CB 30.188 30.188 32.011 -1.823 RESID 11 (E): H 7.888 7.888 8.038 -0.150 RESID 12 (R): N 118.996 118.996 116.416 2.580 RESID 12 (R): HA 4.291 4.291 4.198 0.093 RESID 12 (R): C 175.603 175.603 174.817 0.786 RESID 12 (R): CA 56.512 56.512 56.847 -0.335 RESID 12 (R): CB 31.604 31.604 27.648 3.956 RESID 12 (R): H 7.888 7.888 8.264 -0.376 RESID 13 (F): N 118.509 118.509 120.913 -2.404 RESID 13 (F): HA 5.227 5.227 4.605 0.622 RESID 13 (F): C 176.790 176.790 176.413 0.377 RESID 13 (F): CA 56.622 56.622 57.262 -0.640 RESID 13 (F): CB 41.655 41.655 39.732 1.923 RESID 13 (F): H 8.098 8.098 7.843 0.255 RESID 14 (T): N 116.065 116.065 121.941 -5.876 RESID 14 (T): HA 4.963 4.963 3.640 1.323 RESID 14 (T): C 175.626 175.626 175.842 -0.216 RESID 14 (T): CA 61.214 61.214 65.899 -4.685 RESID 14 (T): CB 71.198 71.198 67.752 3.446 RESID 14 (T): H 9.560 9.560 8.274 1.286 RESID 15 (E): N 122.039 122.039 120.590 1.449 RESID 15 (E): HA 4.034 4.034 4.270 -0.236 RESID 15 (E): C 178.903 178.903 177.624 1.279 RESID 15 (E): CA 60.868 60.868 58.106 2.762 RESID 15 (E): CB 29.272 29.272 29.804 -0.532 RESID 15 (E): H 9.204 9.204 8.134 1.070 RESID 16 (E): N 118.330 118.330 117.089 1.241 RESID 16 (E): HA 4.053 4.053 4.740 -0.687 RESID 16 (E): C 179.496 179.496 176.990 2.506 RESID 16 (E): CA 59.928 59.928 56.172 3.756 RESID 16 (E): CB 29.772 29.772 30.429 -0.657 RESID 16 (E): H 8.530 8.530 7.678 0.852 RESID 17 (E): N 120.584 120.584 119.920 0.664 RESID 17 (E): HA 3.866 3.866 4.142 -0.276 RESID 17 (E): C 178.333 178.333 177.833 0.500 RESID 17 (E): CA 59.844 59.844 58.543 1.301 RESID 17 (E): CB 29.772 29.772 29.294 0.478 RESID 17 (E): H 7.837 7.837 7.422 0.415 RESID 18 (Q): N 117.442 117.442 118.436 -0.994 RESID 18 (Q): HA 3.655 3.655 4.002 -0.347 RESID 18 (Q): C 177.716 177.716 178.008 -0.292 RESID 18 (Q): CA 60.178 60.178 58.551 1.627 RESID 18 (Q): CB 28.855 28.855 27.445 1.411 RESID 18 (Q): H 8.668 8.668 8.463 0.205 RESID 19 (K): N 117.910 117.910 121.722 -3.812 RESID 19 (K): HA 3.984 3.984 4.086 -0.102 RESID 19 (K): C 178.808 178.808 178.574 0.234 RESID 19 (K): CA 56.256 56.256 58.734 -2.478 RESID 19 (K): CB 32.132 32.132 31.540 0.592 RESID 19 (K): H 7.962 7.962 7.658 0.304 RESID 20 (L): N 120.585 120.585 119.577 1.008 RESID 20 (L): HA 4.135 4.135 4.220 -0.085 RESID 20 (L): C 179.282 179.282 179.048 0.234 RESID 20 (L): CA 58.595 58.595 56.929 1.666 RESID 20 (L): CB 42.184 42.184 40.263 1.921 RESID 20 (L): H 7.837 7.837 8.108 -0.271 RESID 21 (L): N 117.443 117.443 121.621 -4.178 RESID 21 (L): HA 3.831 3.831 3.964 -0.133 RESID 21 (L): C 178.594 178.594 178.635 -0.041 RESID 21 (L): CA 56.298 56.298 58.273 -1.976 RESID 21 (L): CB 42.388 42.388 40.723 1.665 RESID 21 (L): H 7.916 7.916 8.349 -0.433 RESID 22 (L): N 118.607 118.607 120.114 -1.507 RESID 22 (L): HA 3.880 3.880 3.817 0.063 RESID 22 (L): C 178.119 178.119 178.417 -0.298 RESID 22 (L): CA 58.181 58.181 57.993 0.188 RESID 22 (L): CB 41.948 41.948 41.831 0.117 RESID 22 (L): H 8.402 8.402 8.223 0.179 RESID 23 (N): N 116.295 116.295 117.492 -1.197 RESID 23 (N): HA 4.429 4.429 4.451 -0.022 RESID 23 (N): C 177.811 177.811 178.349 -0.538 RESID 23 (N): CA 56.735 56.735 56.274 0.461 RESID 23 (N): CB 38.685 38.685 38.460 0.225 RESID 23 (N): H 8.203 8.203 8.089 0.114 RESID 24 (I): N 118.220 118.220 115.604 2.616 RESID 24 (I): HA 3.956 3.956 3.976 -0.020 RESID 24 (I): CA 64.896 64.896 63.449 1.447 RESID 24 (I): CB 38.326 38.326 38.051 0.275 RESID 24 (I): H 7.686 7.686 8.164 -0.478 RESID 25 (L): N 119.933 119.933 120.269 -0.336 RESID 25 (L): HA 4.165 4.165 4.163 0.002 RESID 25 (L): CA 57.264 57.264 56.441 0.824 RESID 25 (L): CB 38.198 38.198 42.652 -4.454 RESID 25 (L): H 8.036 8.036 7.648 0.388 RESID 26 (I): HA 4.859 4.859 4.149 0.710 RESID 26 (I): C 175.243 175.243 176.522 -1.279 RESID 26 (I): CA 53.902 53.902 60.781 -6.879 RESID 26 (I): CB 39.352 39.352 38.574 0.778 RESID 27 (N): N 120.911 120.911 117.411 3.500 RESID 27 (N): HA 4.658 4.658 4.483 0.175 RESID 27 (N): C 176.874 176.874 175.570 1.304 RESID 27 (N): CA 54.463 54.463 55.147 -0.684 RESID 27 (N): CB 41.474 41.474 38.542 2.932 RESID 27 (N): H 8.299 8.299 8.425 -0.126 RESID 28 (H): N 109.473 109.473 117.369 -7.896 RESID 28 (H): HA 4.663 4.663 4.736 -0.073 RESID 28 (H): CA 54.408 54.408 55.546 -1.138 RESID 28 (H): H 8.412 8.412 7.957 0.455 RESID 30 (Y): HA 4.762 4.762 3.897 0.865 RESID 30 (Y): C 176.813 176.813 177.147 -0.334 RESID 30 (Y): CA 58.848 58.848 61.276 -2.428 RESID 30 (Y): CB 39.268 39.268 38.450 0.819 RESID 31 (A): N 121.635 121.635 122.093 -0.458 RESID 31 (A): HA 3.629 3.629 3.685 -0.056 RESID 31 (A): C 178.631 178.631 179.021 -0.390 RESID 31 (A): CA 56.601 56.601 54.816 1.785 RESID 31 (A): CB 18.192 18.192 18.134 0.058 RESID 31 (A): H 7.979 7.979 8.291 -0.312 RESID 32 (I): N 114.598 114.598 117.710 -3.112 RESID 32 (I): HA 3.626 3.626 3.551 0.075 RESID 32 (I): C 177.621 177.621 177.379 0.242 RESID 32 (I): CA 64.812 64.812 63.432 1.380 RESID 32 (I): CB 37.519 37.519 37.189 0.330 RESID 32 (I): H 7.775 7.775 7.437 0.338 RESID 33 (E): N 121.947 121.947 121.112 0.835 RESID 33 (E): HA 4.056 4.056 3.906 0.150 RESID 33 (E): C 179.211 179.211 178.852 0.359 RESID 33 (E): CA 59.043 59.043 59.833 -0.790 RESID 33 (E): CB 29.022 29.022 29.377 -0.355 RESID 33 (E): H 7.429 7.429 7.733 -0.304 RESID 34 (L): N 120.735 120.735 119.906 0.829 RESID 34 (L): HA 4.353 4.353 3.853 0.500 RESID 34 (L): CA 58.189 58.189 58.161 0.028 RESID 34 (L): CB 41.123 41.123 41.219 -0.096 RESID 34 (L): H 8.023 8.023 7.074 0.949 RESID 35 (L): N 119.128 119.128 119.560 -0.432 RESID 35 (L): HA 3.988 3.988 3.627 0.361 RESID 35 (L): C 177.882 177.882 178.584 -0.702 RESID 35 (L): CA 58.291 58.291 58.364 -0.073 RESID 35 (L): CB 42.945 42.945 41.470 1.475 RESID 35 (L): H 7.899 7.899 7.927 -0.028 RESID 36 (S): N 113.151 113.151 113.198 -0.047 RESID 36 (S): HA 4.135 4.135 4.034 0.101 RESID 36 (S): C 177.882 177.882 177.047 0.835 RESID 36 (S): CA 61.621 61.621 61.595 0.026 RESID 36 (S): CB 63.041 63.041 62.851 0.190 RESID 36 (S): H 8.409 8.409 7.997 0.412 RESID 37 (S): N 117.184 117.184 117.488 -0.304 RESID 37 (S): HA 4.351 4.351 4.135 0.216 RESID 37 (S): C 177.383 177.383 176.928 0.455 RESID 37 (S): CA 61.889 61.889 61.985 -0.096 RESID 37 (S): CB 63.070 63.070 62.965 0.105 RESID 37 (S): H 8.018 8.018 7.863 0.155 RESID 38 (E): N 123.329 123.329 120.903 2.426 RESID 38 (E): HA 4.252 4.252 4.113 0.139 RESID 38 (E): C 175.840 175.840 179.081 -3.241 RESID 38 (E): CA 59.734 59.734 58.922 0.812 RESID 38 (E): CB 29.438 29.438 29.745 -0.307 RESID 38 (E): H 7.807 7.807 8.121 -0.314 RESID 39 (I): N 118.114 118.114 117.217 0.897 RESID 39 (I): HA 3.597 3.597 3.648 -0.051 RESID 39 (I): C 178.523 178.523 177.484 1.039 RESID 39 (I): CA 66.420 66.420 65.187 1.233 RESID 39 (I): CB 37.395 37.395 37.128 0.267 RESID 39 (I): H 8.243 8.243 8.502 -0.259 RESID 40 (N): N 118.640 118.640 118.046 0.594 RESID 40 (N): HA 4.521 4.521 4.337 0.184 RESID 40 (N): C 178.024 178.024 177.243 0.781 RESID 40 (N): CA 57.435 57.435 56.133 1.302 RESID 40 (N): CB 39.212 39.212 37.898 1.314 RESID 40 (N): H 8.324 8.324 8.110 0.214 RESID 41 (D): N 121.895 121.895 120.749 1.146 RESID 41 (D): HA 4.402 4.402 4.444 -0.042 RESID 41 (D): C 178.499 178.499 178.043 0.456 RESID 41 (D): CA 57.680 57.680 56.767 0.913 RESID 41 (D): CB 40.018 40.018 40.556 -0.538 RESID 41 (D): H 8.465 8.465 7.859 0.606 RESID 42 (I): N 122.044 122.044 120.083 1.961 RESID 42 (I): HA 4.238 4.238 3.902 0.336 RESID 42 (I): C 180.184 180.184 178.088 2.096 RESID 42 (I): CA 64.005 64.005 63.938 0.067 RESID 42 (I): CB 38.722 38.722 38.293 0.429 RESID 42 (I): H 8.071 8.071 7.657 0.414 RESID 43 (E): N 121.312 121.312 119.148 2.164 RESID 43 (E): HA 4.003 4.003 4.086 -0.083 RESID 43 (E): C 179.211 179.211 178.418 0.793 RESID 43 (E): CA 59.853 59.853 59.392 0.461 RESID 43 (E): CB 29.605 29.605 29.912 -0.307 RESID 43 (E): H 8.941 8.941 8.221 0.720 RESID 44 (T): N 107.881 107.881 110.496 -2.615 RESID 44 (T): HA 4.511 4.511 4.458 0.053 RESID 44 (T): C 175.911 175.911 176.323 -0.412 RESID 44 (T): CA 62.939 62.939 62.616 0.323 RESID 44 (T): CB 70.591 70.591 69.967 0.624 RESID 44 (T): H 8.259 8.259 8.051 0.208 RESID 45 (G): N 109.679 109.679 110.782 -1.103 RESID 45 (G): C 174.796 174.796 174.320 0.476 RESID 45 (G): CA 45.861 45.861 45.408 0.452 RESID 45 (G): H 7.828 7.828 8.090 -0.262 RESID 46 (T): N 116.423 116.423 109.239 7.184 RESID 46 (T): HA 4.239 4.239 3.934 0.305 RESID 46 (T): C 174.060 174.060 174.539 -0.479 RESID 46 (T): CA 64.711 64.711 62.396 2.315 RESID 46 (T): CB 68.841 68.841 67.134 1.707 RESID 46 (T): H 8.282 8.282 7.396 0.886 RESID 47 (K): N 119.717 119.717 121.205 -1.488 RESID 47 (K): HA 4.500 4.500 4.154 0.346 RESID 47 (K): C 173.917 173.917 176.271 -2.354 RESID 47 (K): CA 55.089 55.089 56.649 -1.560 RESID 47 (K): CB 35.769 35.769 32.741 3.028 RESID 47 (K): H 7.471 7.471 7.888 -0.417 RESID 48 (N): N 121.245 121.245 119.793 1.452 RESID 48 (N): HA 5.004 5.004 4.877 0.127 RESID 48 (N): C 174.368 174.368 173.778 0.590 RESID 48 (N): CA 52.933 52.933 52.880 0.053 RESID 48 (N): CB 40.185 40.185 40.250 -0.065 RESID 48 (N): H 8.609 8.609 8.428 0.181 RESID 49 (V): N 118.914 118.914 122.879 -3.965 RESID 49 (V): HA 4.554 4.554 4.225 0.329 RESID 49 (V): C 174.511 174.511 174.692 -0.181 RESID 49 (V): CA 60.134 60.134 61.410 -1.276 RESID 49 (V): CB 35.853 35.853 34.425 1.428 RESID 49 (V): H 8.157 8.157 8.369 -0.212 RESID 50 (D): N 121.965 121.965 122.121 -0.156 RESID 50 (D): HA 4.675 4.675 4.641 0.034 RESID 50 (D): C 176.695 176.695 177.410 -0.715 RESID 50 (D): CA 54.310 54.310 54.480 -0.170 RESID 50 (D): CB 42.017 42.017 42.081 -0.064 RESID 50 (D): H 8.345 8.345 8.426 -0.081 RESID 51 (G): N 109.036 109.036 106.409 2.627 RESID 51 (G): C 176.718 176.718 176.249 0.469 RESID 51 (G): CA 47.940 47.940 46.908 1.032 RESID 51 (G): H 8.924 8.924 8.502 0.422 RESID 52 (T): N 118.002 118.002 118.290 -0.288 RESID 52 (T): HA 4.439 4.439 3.935 0.504 RESID 52 (T): C 176.576 176.576 176.673 -0.097 RESID 52 (T): CA 66.336 66.336 67.343 -1.007 RESID 52 (T): CB 68.508 68.508 68.465 0.043 RESID 52 (T): H 8.402 8.402 8.118 0.284 RESID 53 (T): N 121.770 121.770 117.029 4.741 RESID 53 (T): HA 4.234 4.234 4.027 0.207 RESID 53 (T): C 175.721 175.721 176.279 -0.558 RESID 53 (T): CB 67.655 67.655 68.696 -1.041 RESID 53 (T): H 8.279 8.279 7.807 0.472 RESID 54 (Y): N 120.996 120.996 120.671 0.325 RESID 54 (Y): HA 3.938 3.938 4.016 -0.078 RESID 54 (Y): CA 61.926 61.926 61.889 0.037 RESID 54 (Y): CB 38.198 38.198 37.904 0.294 RESID 54 (Y): H 8.338 8.338 8.015 0.323 RESID 55 (K): N 117.094 117.094 118.681 -1.587 RESID 55 (K): HA 3.929 3.929 3.948 -0.019 RESID 55 (K): C 179.828 179.828 178.857 0.971 RESID 55 (K): CA 59.596 59.596 59.260 0.336 RESID 55 (K): CB 32.312 32.312 32.145 0.167 RESID 55 (K): H 8.008 8.008 8.501 -0.493 RESID 56 (K): N 120.091 120.091 120.173 -0.082 RESID 56 (K): HA 4.087 4.087 4.034 0.053 RESID 56 (K): C 179.425 179.425 179.257 0.168 RESID 56 (K): CA 59.912 59.912 59.742 0.170 RESID 56 (K): CB 32.549 32.549 32.180 0.369 RESID 56 (K): H 7.973 7.973 8.167 -0.194 RESID 57 (L): N 121.220 121.220 118.836 2.384 RESID 57 (L): HA 3.934 3.934 4.254 -0.320 RESID 57 (L): C 178.451 178.451 179.247 -0.796 RESID 57 (L): CA 58.533 58.533 57.097 1.436 RESID 57 (L): CB 40.251 40.251 41.304 -1.053 RESID 57 (L): H 8.351 8.351 7.989 0.362 RESID 58 (V): N 119.598 119.598 120.108 -0.510 RESID 58 (V): HA 3.618 3.618 3.823 -0.205 RESID 58 (V): C 178.143 178.143 177.598 0.545 RESID 58 (V): CA 67.175 67.175 65.769 1.405 RESID 58 (V): CB 31.604 31.604 31.741 -0.137 RESID 58 (V): H 8.168 8.168 8.593 -0.425 RESID 59 (T): N 116.109 116.109 116.748 -0.639 RESID 59 (T): HA 4.342 4.342 4.245 0.097 RESID 59 (T): C 176.908 176.908 176.850 0.058 RESID 59 (T): CA 67.089 67.089 65.350 1.739 RESID 59 (T): CB 69.008 69.008 68.669 0.339 RESID 59 (T): H 8.039 8.039 8.323 -0.284 RESID 60 (L): N 123.250 123.250 122.607 0.643 RESID 60 (L): HA 4.197 4.197 4.018 0.179 RESID 60 (L): C 177.739 177.739 178.289 -0.550 RESID 60 (L): CA 58.495 58.495 59.089 -0.594 RESID 60 (L): CB 42.383 42.383 40.856 1.527 RESID 60 (L): H 7.983 7.983 8.204 -0.221 RESID 61 (Y): N 120.339 120.339 118.342 1.997 RESID 61 (Y): HA 4.285 4.285 4.489 -0.204 RESID 61 (Y): C 177.478 177.478 178.042 -0.564 RESID 61 (Y): CA 61.429 61.429 59.038 2.391 RESID 61 (Y): CB 38.685 38.685 37.498 1.187 RESID 61 (Y): H 8.715 8.715 7.897 0.818 RESID 62 (D): N 119.058 119.058 120.950 -1.892 RESID 62 (D): HA 4.241 4.241 4.499 -0.258 RESID 62 (D): C 178.428 178.428 177.925 0.503 RESID 62 (D): CA 57.563 57.563 57.223 0.340 RESID 62 (D): CB 40.185 40.185 41.066 -0.881 RESID 62 (D): H 8.509 8.509 8.366 0.143 RESID 63 (R): N 119.499 119.499 117.017 2.482 RESID 63 (R): HA 4.101 4.101 4.419 -0.318 RESID 63 (R): C 178.428 178.428 177.785 0.643 RESID 63 (R): CA 59.472 59.472 58.309 1.163 RESID 63 (R): CB 29.855 29.855 31.627 -1.772 RESID 63 (R): H 7.903 7.903 7.830 0.073 RESID 64 (F): N 116.539 116.539 122.285 -5.746 RESID 64 (F): HA 4.386 4.386 4.534 -0.148 RESID 64 (F): C 177.336 177.336 176.959 0.377 RESID 64 (F): CA 60.517 60.517 60.923 -0.406 RESID 64 (F): CB 39.768 39.768 39.149 0.619 RESID 64 (F): H 8.026 8.026 8.927 -0.901 RESID 65 (R): N 118.054 118.054 117.520 0.534 RESID 65 (R): HA 4.082 4.082 3.443 0.639 RESID 65 (R): C 176.742 176.742 177.544 -0.802 RESID 65 (R): CA 57.845 57.845 57.744 0.101 RESID 65 (R): CB 30.438 30.438 29.508 0.930 RESID 65 (R): H 7.881 7.881 7.693 0.188 RESID 66 (F): N 118.576 118.576 116.931 1.645 RESID 66 (F): HA 4.814 4.814 4.483 0.331 RESID 66 (F): C 175.793 175.793 177.398 -1.605 RESID 66 (F): CA 57.294 57.294 59.934 -2.640 RESID 66 (F): CB 39.601 39.601 39.373 0.228 RESID 66 (F): H 8.036 8.036 7.588 0.448 RESID 67 (E): N 121.344 121.344 118.325 3.019 RESID 67 (E): HA 4.331 4.331 4.410 -0.079 RESID 67 (E): C 175.199 175.199 177.010 -1.811 RESID 67 (E): CA 56.906 56.906 56.874 0.032 RESID 67 (E): CB 30.271 30.271 30.482 -0.211 RESID 67 (E): H 8.102 8.102 7.971 0.131 N HA C CA CB H RESID 4 (M): -0.498 -0.199 1.369 1.345 -0.672 -0.212 RESID 5 (R): -0.539 -0.243 1.447 1.214 -1.946 -0.035 RESID 6 (M): -1.640 -0.162 0.202 1.979 0.541 -0.096 RESID 7 (S): 0.698 0.534 0.880 -1.955 2.398 0.114 RESID 8 (L): 1.539 -0.333 1.559 1.999 -0.357 0.527 RESID 9 (I): -1.129 0.113 0.211 0.725 -0.382 -0.285 RESID 10 (G): 4.971 ----- 0.341 1.067 ----- -0.091 RESID 11 (E): -0.434 -0.191 0.244 0.667 -1.823 -0.150 RESID 12 (R): 2.580 0.093 0.786 -0.335 3.956 -0.376 RESID 13 (F): -2.404 0.622 0.377 -0.640 1.923 0.255 RESID 14 (T): -5.876 1.323 -0.216 -4.685 3.446 1.286 RESID 15 (E): 1.449 -0.236 1.279 2.762 -0.532 1.070 RESID 16 (E): 1.241 -0.687 2.506 3.756 -0.657 0.852 RESID 17 (E): 0.664 -0.276 0.500 1.301 0.478 0.415 RESID 18 (Q): -0.994 -0.347 -0.292 1.627 1.411 0.205 RESID 19 (K): -3.812 -0.102 0.234 -2.478 0.592 0.304 RESID 20 (L): 1.008 -0.085 0.234 1.666 1.921 -0.271 RESID 21 (L): -4.178 -0.133 -0.041 -1.976 1.665 -0.433 RESID 22 (L): -1.507 0.063 -0.298 0.188 0.117 0.179 RESID 23 (N): -1.197 -0.022 -0.538 0.461 0.225 0.114 RESID 24 (I): 2.616 -0.020 ----- 1.447 0.275 -0.478 RESID 25 (L): -0.336 0.002 ----- 0.824 -4.454 0.388 RESID 26 (I): ----- 0.710 -1.279 -6.879 0.778 ----- RESID 27 (N): 3.500 0.175 1.304 -0.684 2.932 -0.126 RESID 28 (H): -7.896 -0.073 ----- -1.138 ----- 0.455 RESID 30 (Y): ----- 0.865 -0.334 -2.428 0.819 ----- RESID 31 (A): -0.458 -0.056 -0.390 1.785 0.058 -0.312 RESID 32 (I): -3.112 0.075 0.242 1.380 0.330 0.338 RESID 33 (E): 0.835 0.150 0.359 -0.790 -0.355 -0.304 RESID 34 (L): 0.829 0.500 ----- 0.028 -0.096 0.949 RESID 35 (L): -0.432 0.361 -0.702 -0.073 1.475 -0.028 RESID 36 (S): -0.047 0.101 0.835 0.026 0.190 0.412 RESID 37 (S): -0.304 0.216 0.455 -0.096 0.105 0.155 RESID 38 (E): 2.426 0.139 -3.241 0.812 -0.307 -0.314 RESID 39 (I): 0.897 -0.051 1.039 1.233 0.267 -0.259 RESID 40 (N): 0.594 0.184 0.781 1.302 1.314 0.214 RESID 41 (D): 1.146 -0.042 0.456 0.913 -0.538 0.606 RESID 42 (I): 1.961 0.336 2.096 0.067 0.429 0.414 RESID 43 (E): 2.164 -0.083 0.793 0.461 -0.307 0.720 RESID 44 (T): -2.615 0.053 -0.412 0.323 0.624 0.208 RESID 45 (G): -1.103 ----- 0.476 0.452 ----- -0.262 RESID 46 (T): 7.184 0.305 -0.479 2.315 1.707 0.886 RESID 47 (K): -1.488 0.346 -2.354 -1.560 3.028 -0.417 RESID 48 (N): 1.452 0.127 0.590 0.053 -0.065 0.181 RESID 49 (V): -3.965 0.329 -0.181 -1.276 1.428 -0.212 RESID 50 (D): -0.156 0.034 -0.715 -0.170 -0.064 -0.081 RESID 51 (G): 2.627 ----- 0.469 1.032 ----- 0.422 RESID 52 (T): -0.288 0.504 -0.097 -1.007 0.043 0.284 RESID 53 (T): 4.741 0.207 -0.558 ----- -1.041 0.472 RESID 54 (Y): 0.325 -0.078 ----- 0.037 0.294 0.323 RESID 55 (K): -1.587 -0.019 0.971 0.336 0.167 -0.493 RESID 56 (K): -0.082 0.053 0.168 0.170 0.369 -0.194 RESID 57 (L): 2.384 -0.320 -0.796 1.436 -1.053 0.362 RESID 58 (V): -0.510 -0.205 0.545 1.405 -0.137 -0.425 RESID 59 (T): -0.639 0.097 0.058 1.739 0.339 -0.284 RESID 60 (L): 0.643 0.179 -0.550 -0.594 1.527 -0.221 RESID 61 (Y): 1.997 -0.204 -0.564 2.391 1.187 0.818 RESID 62 (D): -1.892 -0.258 0.503 0.340 -0.881 0.143 RESID 63 (R): 2.482 -0.318 0.643 1.163 -1.772 0.073 RESID 64 (F): -5.746 -0.148 0.377 -0.406 0.619 -0.901 RESID 65 (R): 0.534 0.639 -0.802 0.101 0.930 0.188 RESID 66 (F): 1.645 0.331 -1.605 -2.640 0.228 0.448 RESID 67 (E): 3.019 -0.079 -1.811 0.032 -0.211 0.131 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 61 Average Difference: -0.054 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 66 Average Difference: -0.085 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 59 Average Difference: -0.138 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.699 ppm Count: 63 Average Difference: -0.215 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 60 Average Difference: -0.352 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 61 Average Difference: -0.125 +/- 0.435 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.696 -0.089 RESID 3 (H): C 175.119 175.119 173.529 1.590 RESID 3 (H): CA 56.519 56.519 55.030 1.489 RESID 3 (H): CB 30.438 30.438 32.300 -1.862 RESID 4 (M): N 121.890 121.890 121.084 0.806 RESID 4 (M): HA 4.476 4.476 4.610 -0.134 RESID 4 (M): C 175.983 175.983 174.758 1.225 RESID 4 (M): CA 56.072 56.072 55.848 0.224 RESID 4 (M): CB 32.937 32.937 33.271 -0.334 RESID 4 (M): H 8.432 8.432 7.905 0.527 RESID 5 (R): N 122.679 122.679 123.281 -0.602 RESID 5 (R): HA 4.366 4.366 4.584 -0.218 RESID 5 (R): C 176.386 176.386 175.259 1.127 RESID 5 (R): CA 56.685 56.685 55.577 1.108 RESID 5 (R): CB 30.854 30.854 33.048 -2.195 RESID 5 (R): H 8.480 8.480 8.298 0.182 RESID 6 (M): N 121.708 121.708 123.253 -1.545 RESID 6 (M): HA 4.510 4.510 4.764 -0.254 RESID 6 (M): C 176.339 176.339 175.161 1.178 RESID 6 (M): CA 56.095 56.095 53.584 2.511 RESID 6 (M): CB 32.854 32.854 32.148 0.706 RESID 6 (M): H 8.529 8.529 8.666 -0.137 RESID 7 (S): N 116.474 116.474 118.534 -2.060 RESID 7 (S): HA 4.600 4.600 4.477 0.123 RESID 7 (S): C 174.629 174.629 174.092 0.537 RESID 7 (S): CA 58.595 58.595 59.011 -0.416 RESID 7 (S): CB 64.101 64.101 63.369 0.732 RESID 7 (S): H 8.351 8.351 8.448 -0.097 RESID 8 (L): N 123.790 123.790 127.032 -3.242 RESID 8 (L): HA 4.441 4.441 4.804 -0.363 RESID 8 (L): C 178.072 178.072 176.271 1.801 RESID 8 (L): CA 55.504 55.504 53.855 1.649 RESID 8 (L): CB 42.156 42.156 44.477 -2.321 RESID 8 (L): H 8.416 8.416 8.056 0.360 RESID 9 (I): N 120.390 120.390 120.300 0.090 RESID 9 (I): HA 4.042 4.042 4.052 -0.010 RESID 9 (I): C 177.051 177.051 176.957 0.094 RESID 9 (I): CA 63.255 63.255 62.299 0.956 RESID 9 (I): CB 38.102 38.102 38.556 -0.454 RESID 9 (I): H 8.128 8.128 8.752 -0.624 RESID 10 (G): N 109.855 109.855 105.300 4.555 RESID 10 (G): C 174.748 174.748 174.257 0.491 RESID 10 (G): CA 46.080 46.080 45.627 0.453 RESID 10 (G): H 8.480 8.480 8.675 -0.195 RESID 11 (E): N 118.723 118.723 119.349 -0.626 RESID 11 (E): HA 4.279 4.279 4.446 -0.167 RESID 11 (E): C 176.742 176.742 176.524 0.218 RESID 11 (E): CA 56.762 56.762 56.085 0.677 RESID 11 (E): CB 30.188 30.188 31.970 -1.782 RESID 11 (E): H 7.888 7.888 7.991 -0.103 RESID 12 (R): N 118.996 118.996 115.996 3.000 RESID 12 (R): HA 4.291 4.291 4.198 0.093 RESID 12 (R): C 175.603 175.603 174.813 0.790 RESID 12 (R): CA 56.512 56.512 56.848 -0.336 RESID 12 (R): CB 31.604 31.604 27.636 3.968 RESID 12 (R): H 7.888 7.888 8.166 -0.278 RESID 13 (F): N 118.509 118.509 120.966 -2.457 RESID 13 (F): HA 5.227 5.227 4.563 0.664 RESID 13 (F): C 176.790 176.790 176.798 -0.008 RESID 13 (F): CA 56.622 56.622 57.046 -0.424 RESID 13 (F): CB 41.655 41.655 39.518 2.137 RESID 13 (F): H 8.098 8.098 7.913 0.185 RESID 14 (T): N 116.065 116.065 122.842 -6.777 RESID 14 (T): HA 4.963 4.963 3.733 1.230 RESID 14 (T): C 175.626 175.626 175.873 -0.247 RESID 14 (T): CA 61.214 61.214 65.684 -4.470 RESID 14 (T): CB 71.198 71.198 67.730 3.468 RESID 14 (T): H 9.560 9.560 8.380 1.180 RESID 15 (E): N 122.039 122.039 121.836 0.203 RESID 15 (E): HA 4.034 4.034 4.299 -0.265 RESID 15 (E): C 178.903 178.903 177.583 1.320 RESID 15 (E): CA 60.868 60.868 58.608 2.260 RESID 15 (E): CB 29.272 29.272 29.833 -0.561 RESID 15 (E): H 9.204 9.204 8.305 0.899 RESID 16 (E): N 118.330 118.330 117.303 1.027 RESID 16 (E): HA 4.053 4.053 4.685 -0.632 RESID 16 (E): C 179.496 179.496 176.967 2.529 RESID 16 (E): CA 59.928 59.928 56.226 3.702 RESID 16 (E): CB 29.772 29.772 30.237 -0.465 RESID 16 (E): H 8.530 8.530 7.774 0.756 RESID 17 (E): N 120.584 120.584 120.020 0.564 RESID 17 (E): HA 3.866 3.866 4.140 -0.274 RESID 17 (E): C 178.333 178.333 177.789 0.544 RESID 17 (E): CA 59.844 59.844 58.446 1.398 RESID 17 (E): CB 29.772 29.772 29.301 0.471 RESID 17 (E): H 7.837 7.837 7.371 0.466 RESID 18 (Q): N 117.442 117.442 118.448 -1.006 RESID 18 (Q): HA 3.655 3.655 3.942 -0.287 RESID 18 (Q): C 177.716 177.716 177.986 -0.270 RESID 18 (Q): CA 60.178 60.178 58.502 1.676 RESID 18 (Q): CB 28.855 28.855 27.572 1.283 RESID 18 (Q): H 8.668 8.668 8.444 0.224 RESID 19 (K): N 117.910 117.910 121.965 -4.055 RESID 19 (K): HA 3.984 3.984 4.084 -0.100 RESID 19 (K): C 178.808 178.808 178.729 0.079 RESID 19 (K): CA 56.256 56.256 58.790 -2.534 RESID 19 (K): CB 32.132 32.132 31.534 0.598 RESID 19 (K): H 7.962 7.962 7.582 0.380 RESID 20 (L): N 120.585 120.585 119.810 0.775 RESID 20 (L): HA 4.135 4.135 4.273 -0.138 RESID 20 (L): C 179.282 179.282 179.488 -0.206 RESID 20 (L): CA 58.595 58.595 57.120 1.475 RESID 20 (L): CB 42.184 42.184 40.540 1.644 RESID 20 (L): H 7.837 7.837 7.999 -0.162 RESID 21 (L): N 117.443 117.443 121.271 -3.828 RESID 21 (L): HA 3.831 3.831 3.978 -0.147 RESID 21 (L): C 178.594 178.594 178.620 -0.026 RESID 21 (L): CA 56.298 56.298 58.309 -2.011 RESID 21 (L): CB 42.388 42.388 40.927 1.461 RESID 21 (L): H 7.916 7.916 8.384 -0.468 RESID 22 (L): N 118.607 118.607 120.224 -1.617 RESID 22 (L): HA 3.880 3.880 4.065 -0.185 RESID 22 (L): C 178.119 178.119 178.324 -0.205 RESID 22 (L): CA 58.181 58.181 57.794 0.388 RESID 22 (L): CB 41.948 41.948 41.796 0.152 RESID 22 (L): H 8.402 8.402 8.204 0.198 RESID 23 (N): N 116.295 116.295 117.557 -1.262 RESID 23 (N): HA 4.429 4.429 4.554 -0.125 RESID 23 (N): C 177.811 177.811 178.105 -0.294 RESID 23 (N): CA 56.735 56.735 56.135 0.600 RESID 23 (N): CB 38.685 38.685 38.533 0.152 RESID 23 (N): H 8.203 8.203 8.152 0.051 RESID 24 (I): N 118.220 118.220 115.329 2.891 RESID 24 (I): HA 3.956 3.956 4.083 -0.128 RESID 24 (I): CA 64.896 64.896 63.084 1.812 RESID 24 (I): CB 38.326 38.326 38.117 0.209 RESID 24 (I): H 7.686 7.686 7.961 -0.275 RESID 25 (L): N 119.933 119.933 120.924 -0.991 RESID 25 (L): HA 4.165 4.165 4.178 -0.013 RESID 25 (L): CA 57.264 57.264 56.681 0.583 RESID 25 (L): CB 38.198 38.198 42.793 -4.595 RESID 25 (L): H 8.036 8.036 7.709 0.327 RESID 26 (I): HA 4.859 4.859 4.166 0.693 RESID 26 (I): C 175.243 175.243 176.191 -0.948 RESID 26 (I): CA 53.902 53.902 60.614 -6.712 RESID 26 (I): CB 39.352 39.352 38.682 0.670 RESID 27 (N): N 120.911 120.911 117.250 3.661 RESID 27 (N): HA 4.658 4.658 4.330 0.328 RESID 27 (N): C 176.874 176.874 174.814 2.060 RESID 27 (N): CA 54.463 54.463 54.519 -0.056 RESID 27 (N): CB 41.474 41.474 38.267 3.207 RESID 27 (N): H 8.299 8.299 8.369 -0.070 RESID 28 (H): N 109.473 109.473 115.626 -6.153 RESID 28 (H): HA 4.663 4.663 4.814 -0.151 RESID 28 (H): CA 54.408 54.408 55.015 -0.607 RESID 28 (H): H 8.412 8.412 7.663 0.749 RESID 30 (Y): HA 4.762 4.762 4.184 0.578 RESID 30 (Y): C 176.813 176.813 176.527 0.286 RESID 30 (Y): CA 58.848 58.848 61.227 -2.379 RESID 30 (Y): CB 39.268 39.268 38.663 0.605 RESID 31 (A): N 121.635 121.635 122.627 -0.992 RESID 31 (A): HA 3.629 3.629 3.874 -0.245 RESID 31 (A): C 178.631 178.631 179.386 -0.755 RESID 31 (A): CA 56.601 56.601 54.834 1.767 RESID 31 (A): CB 18.192 18.192 18.017 0.175 RESID 31 (A): H 7.979 7.979 8.318 -0.339 RESID 32 (I): N 114.598 114.598 117.689 -3.091 RESID 32 (I): HA 3.626 3.626 3.616 0.010 RESID 32 (I): C 177.621 177.621 177.637 -0.016 RESID 32 (I): CA 64.812 64.812 63.037 1.775 RESID 32 (I): CB 37.519 37.519 36.882 0.637 RESID 32 (I): H 7.775 7.775 7.771 0.004 RESID 33 (E): N 121.947 121.947 120.527 1.420 RESID 33 (E): HA 4.056 4.056 3.893 0.163 RESID 33 (E): C 179.211 179.211 179.313 -0.102 RESID 33 (E): CA 59.043 59.043 59.579 -0.536 RESID 33 (E): CB 29.022 29.022 29.101 -0.079 RESID 33 (E): H 7.429 7.429 7.457 -0.028 RESID 34 (L): N 120.735 120.735 119.635 1.100 RESID 34 (L): HA 4.353 4.353 3.955 0.398 RESID 34 (L): CA 58.189 58.189 57.302 0.887 RESID 34 (L): CB 41.123 41.123 40.839 0.284 RESID 34 (L): H 8.023 8.023 7.343 0.680 RESID 35 (L): N 119.128 119.128 120.509 -1.381 RESID 35 (L): HA 3.988 3.988 3.709 0.279 RESID 35 (L): C 177.882 177.882 178.693 -0.811 RESID 35 (L): CA 58.291 58.291 58.612 -0.321 RESID 35 (L): CB 42.945 42.945 41.574 1.371 RESID 35 (L): H 7.899 7.899 8.208 -0.309 RESID 36 (S): N 113.151 113.151 113.092 0.059 RESID 36 (S): HA 4.135 4.135 4.043 0.092 RESID 36 (S): C 177.882 177.882 176.938 0.944 RESID 36 (S): CA 61.621 61.621 61.708 -0.087 RESID 36 (S): CB 63.041 63.041 62.736 0.305 RESID 36 (S): H 8.409 8.409 8.020 0.389 RESID 37 (S): N 117.184 117.184 117.119 0.065 RESID 37 (S): HA 4.351 4.351 4.087 0.264 RESID 37 (S): C 177.383 177.383 176.754 0.629 RESID 37 (S): CA 61.889 61.889 61.471 0.418 RESID 37 (S): CB 63.070 63.070 62.816 0.254 RESID 37 (S): H 8.018 8.018 7.833 0.185 RESID 38 (E): N 123.329 123.329 121.103 2.226 RESID 38 (E): HA 4.252 4.252 4.045 0.207 RESID 38 (E): C 175.840 175.840 179.107 -3.267 RESID 38 (E): CA 59.734 59.734 59.302 0.432 RESID 38 (E): CB 29.438 29.438 29.695 -0.257 RESID 38 (E): H 7.807 7.807 8.140 -0.333 RESID 39 (I): N 118.114 118.114 116.938 1.176 RESID 39 (I): HA 3.597 3.597 3.650 -0.053 RESID 39 (I): C 178.523 178.523 177.502 1.021 RESID 39 (I): CA 66.420 66.420 65.281 1.139 RESID 39 (I): CB 37.395 37.395 37.183 0.212 RESID 39 (I): H 8.243 8.243 8.452 -0.209 RESID 40 (N): N 118.640 118.640 118.122 0.518 RESID 40 (N): HA 4.521 4.521 4.319 0.202 RESID 40 (N): C 178.024 178.024 177.239 0.785 RESID 40 (N): CA 57.435 57.435 56.180 1.255 RESID 40 (N): CB 39.212 39.212 37.855 1.357 RESID 40 (N): H 8.324 8.324 8.081 0.243 RESID 41 (D): N 121.895 121.895 120.676 1.219 RESID 41 (D): HA 4.402 4.402 4.453 -0.051 RESID 41 (D): C 178.499 178.499 178.075 0.424 RESID 41 (D): CA 57.680 57.680 56.831 0.849 RESID 41 (D): CB 40.018 40.018 40.608 -0.591 RESID 41 (D): H 8.465 8.465 7.898 0.567 RESID 42 (I): N 122.044 122.044 119.588 2.456 RESID 42 (I): HA 4.238 4.238 3.867 0.371 RESID 42 (I): C 180.184 180.184 177.925 2.259 RESID 42 (I): CA 64.005 64.005 63.691 0.314 RESID 42 (I): CB 38.722 38.722 38.277 0.445 RESID 42 (I): H 8.071 8.071 7.625 0.446 RESID 43 (E): N 121.312 121.312 119.252 2.060 RESID 43 (E): HA 4.003 4.003 4.108 -0.105 RESID 43 (E): C 179.211 179.211 178.320 0.891 RESID 43 (E): CA 59.853 59.853 59.345 0.508 RESID 43 (E): CB 29.605 29.605 29.915 -0.310 RESID 43 (E): H 8.941 8.941 8.341 0.600 RESID 44 (T): N 107.881 107.881 111.097 -3.216 RESID 44 (T): HA 4.511 4.511 4.528 -0.017 RESID 44 (T): C 175.911 175.911 176.237 -0.326 RESID 44 (T): CA 62.939 62.939 62.938 0.001 RESID 44 (T): CB 70.591 70.591 69.578 1.013 RESID 44 (T): H 8.259 8.259 8.142 0.117 RESID 45 (G): N 109.679 109.679 110.653 -0.974 RESID 45 (G): C 174.796 174.796 174.149 0.647 RESID 45 (G): CA 45.861 45.861 46.263 -0.402 RESID 45 (G): H 7.828 7.828 8.184 -0.356 RESID 46 (T): N 116.423 116.423 112.778 3.645 RESID 46 (T): HA 4.239 4.239 3.973 0.266 RESID 46 (T): C 174.060 174.060 174.406 -0.346 RESID 46 (T): CA 64.711 64.711 62.344 2.367 RESID 46 (T): CB 68.841 68.841 67.073 1.768 RESID 46 (T): H 8.282 8.282 7.619 0.663 RESID 47 (K): N 119.717 119.717 121.335 -1.618 RESID 47 (K): HA 4.500 4.500 4.125 0.375 RESID 47 (K): C 173.917 173.917 176.705 -2.788 RESID 47 (K): CA 55.089 55.089 56.559 -1.470 RESID 47 (K): CB 35.769 35.769 32.965 2.804 RESID 47 (K): H 7.471 7.471 7.833 -0.362 RESID 48 (N): N 121.245 121.245 119.883 1.362 RESID 48 (N): HA 5.004 5.004 4.896 0.108 RESID 48 (N): C 174.368 174.368 173.639 0.729 RESID 48 (N): CA 52.933 52.933 53.238 -0.305 RESID 48 (N): CB 40.185 40.185 39.119 1.066 RESID 48 (N): H 8.609 8.609 8.540 0.069 RESID 49 (V): N 118.914 118.914 122.084 -3.170 RESID 49 (V): HA 4.554 4.554 4.247 0.307 RESID 49 (V): C 174.511 174.511 174.748 -0.237 RESID 49 (V): CA 60.134 60.134 61.223 -1.089 RESID 49 (V): CB 35.853 35.853 34.441 1.413 RESID 49 (V): H 8.157 8.157 8.326 -0.169 RESID 50 (D): N 121.965 121.965 124.365 -2.400 RESID 50 (D): HA 4.675 4.675 4.593 0.082 RESID 50 (D): C 176.695 176.695 177.585 -0.890 RESID 50 (D): CA 54.310 54.310 55.051 -0.741 RESID 50 (D): CB 42.017 42.017 41.803 0.214 RESID 50 (D): H 8.345 8.345 8.404 -0.059 RESID 51 (G): N 109.036 109.036 107.033 2.003 RESID 51 (G): C 176.718 176.718 176.224 0.494 RESID 51 (G): CA 47.940 47.940 47.107 0.833 RESID 51 (G): H 8.924 8.924 8.567 0.357 RESID 52 (T): N 118.002 118.002 118.474 -0.472 RESID 52 (T): HA 4.439 4.439 3.886 0.553 RESID 52 (T): C 176.576 176.576 176.449 0.127 RESID 52 (T): CA 66.336 66.336 67.755 -1.419 RESID 52 (T): CB 68.508 68.508 68.797 -0.289 RESID 52 (T): H 8.402 8.402 8.026 0.376 RESID 53 (T): N 121.770 121.770 116.397 5.373 RESID 53 (T): HA 4.234 4.234 4.146 0.088 RESID 53 (T): C 175.721 175.721 176.278 -0.557 RESID 53 (T): CB 67.655 67.655 68.474 -0.819 RESID 53 (T): H 8.279 8.279 7.853 0.426 RESID 54 (Y): N 120.996 120.996 121.158 -0.162 RESID 54 (Y): HA 3.938 3.938 4.050 -0.112 RESID 54 (Y): CA 61.926 61.926 62.189 -0.263 RESID 54 (Y): CB 38.198 38.198 37.812 0.386 RESID 54 (Y): H 8.338 8.338 7.992 0.346 RESID 55 (K): N 117.094 117.094 118.769 -1.675 RESID 55 (K): HA 3.929 3.929 3.975 -0.046 RESID 55 (K): C 179.828 179.828 178.885 0.943 RESID 55 (K): CA 59.596 59.596 59.249 0.347 RESID 55 (K): CB 32.312 32.312 32.151 0.161 RESID 55 (K): H 8.008 8.008 8.630 -0.622 RESID 56 (K): N 120.091 120.091 120.120 -0.029 RESID 56 (K): HA 4.087 4.087 4.001 0.086 RESID 56 (K): C 179.425 179.425 179.087 0.338 RESID 56 (K): CA 59.912 59.912 59.730 0.182 RESID 56 (K): CB 32.549 32.549 32.193 0.356 RESID 56 (K): H 7.973 7.973 8.162 -0.189 RESID 57 (L): N 121.220 121.220 119.994 1.226 RESID 57 (L): HA 3.934 3.934 4.155 -0.221 RESID 57 (L): C 178.451 178.451 178.503 -0.052 RESID 57 (L): CA 58.533 58.533 57.780 0.753 RESID 57 (L): CB 40.251 40.251 42.141 -1.890 RESID 57 (L): H 8.351 8.351 8.135 0.216 RESID 58 (V): N 119.598 119.598 118.183 1.415 RESID 58 (V): HA 3.618 3.618 4.060 -0.442 RESID 58 (V): C 178.143 178.143 177.602 0.541 RESID 58 (V): CA 67.175 67.175 65.762 1.413 RESID 58 (V): CB 31.604 31.604 31.909 -0.305 RESID 58 (V): H 8.168 8.168 8.650 -0.482 RESID 59 (T): N 116.109 116.109 116.605 -0.496 RESID 59 (T): HA 4.342 4.342 4.115 0.227 RESID 59 (T): C 176.908 176.908 176.715 0.193 RESID 59 (T): CA 67.089 67.089 65.376 1.713 RESID 59 (T): CB 69.008 69.008 68.664 0.344 RESID 59 (T): H 8.039 8.039 8.293 -0.254 RESID 60 (L): N 123.250 123.250 122.980 0.270 RESID 60 (L): HA 4.197 4.197 4.003 0.194 RESID 60 (L): C 177.739 177.739 178.147 -0.408 RESID 60 (L): CA 58.495 58.495 58.683 -0.188 RESID 60 (L): CB 42.383 42.383 40.996 1.387 RESID 60 (L): H 7.983 7.983 8.070 -0.087 RESID 61 (Y): N 120.339 120.339 118.416 1.923 RESID 61 (Y): HA 4.285 4.285 4.335 -0.050 RESID 61 (Y): C 177.478 177.478 178.050 -0.572 RESID 61 (Y): CA 61.429 61.429 60.868 0.561 RESID 61 (Y): CB 38.685 38.685 37.830 0.855 RESID 61 (Y): H 8.715 8.715 7.821 0.894 RESID 62 (D): N 119.058 119.058 120.283 -1.225 RESID 62 (D): HA 4.241 4.241 4.133 0.108 RESID 62 (D): C 178.428 178.428 177.897 0.531 RESID 62 (D): CA 57.563 57.563 56.745 0.818 RESID 62 (D): CB 40.185 40.185 40.584 -0.399 RESID 62 (D): H 8.509 8.509 7.752 0.757 RESID 63 (R): N 119.499 119.499 117.255 2.244 RESID 63 (R): HA 4.101 4.101 4.389 -0.288 RESID 63 (R): C 178.428 178.428 177.394 1.034 RESID 63 (R): CA 59.472 59.472 57.660 1.812 RESID 63 (R): CB 29.855 29.855 31.650 -1.795 RESID 63 (R): H 7.903 7.903 7.774 0.129 RESID 64 (F): N 116.539 116.539 121.623 -5.084 RESID 64 (F): HA 4.386 4.386 4.306 0.080 RESID 64 (F): C 177.336 177.336 177.105 0.231 RESID 64 (F): CA 60.517 60.517 61.939 -1.422 RESID 64 (F): CB 39.768 39.768 39.412 0.356 RESID 64 (F): H 8.026 8.026 9.026 -1.000 RESID 65 (R): N 118.054 118.054 117.813 0.241 RESID 65 (R): HA 4.082 4.082 3.873 0.209 RESID 65 (R): C 176.742 176.742 178.161 -1.419 RESID 65 (R): CA 57.845 57.845 57.712 0.133 RESID 65 (R): CB 30.438 30.438 29.964 0.474 RESID 65 (R): H 7.881 7.881 8.057 -0.176 RESID 66 (F): N 118.576 118.576 117.707 0.869 RESID 66 (F): HA 4.814 4.814 4.477 0.337 RESID 66 (F): C 175.793 175.793 177.418 -1.625 RESID 66 (F): CA 57.294 57.294 60.555 -3.261 RESID 66 (F): CB 39.601 39.601 39.405 0.196 RESID 66 (F): H 8.036 8.036 7.815 0.221 RESID 67 (E): N 121.344 121.344 116.946 4.398 RESID 67 (E): HA 4.331 4.331 4.476 -0.145 RESID 67 (E): C 175.199 175.199 176.684 -1.485 RESID 67 (E): CA 56.906 56.906 57.152 -0.246 RESID 67 (E): CB 30.271 30.271 31.466 -1.195 RESID 67 (E): H 8.102 8.102 8.052 0.050 N HA C CA CB H RESID 4 (M): 0.806 -0.134 1.225 0.224 -0.334 0.527 RESID 5 (R): -0.602 -0.218 1.127 1.108 -2.195 0.182 RESID 6 (M): -1.545 -0.254 1.178 2.511 0.706 -0.137 RESID 7 (S): -2.060 0.123 0.537 -0.416 0.732 -0.097 RESID 8 (L): -3.242 -0.363 1.801 1.649 -2.321 0.360 RESID 9 (I): 0.090 -0.010 0.094 0.956 -0.454 -0.624 RESID 10 (G): 4.555 ----- 0.491 0.453 ----- -0.195 RESID 11 (E): -0.626 -0.167 0.218 0.677 -1.782 -0.103 RESID 12 (R): 3.000 0.093 0.790 -0.336 3.968 -0.278 RESID 13 (F): -2.457 0.664 -0.008 -0.424 2.137 0.185 RESID 14 (T): -6.777 1.230 -0.247 -4.470 3.468 1.180 RESID 15 (E): 0.203 -0.265 1.320 2.260 -0.561 0.899 RESID 16 (E): 1.027 -0.632 2.529 3.702 -0.465 0.756 RESID 17 (E): 0.564 -0.274 0.544 1.398 0.471 0.466 RESID 18 (Q): -1.006 -0.287 -0.270 1.676 1.283 0.224 RESID 19 (K): -4.055 -0.100 0.079 -2.534 0.598 0.380 RESID 20 (L): 0.775 -0.138 -0.206 1.475 1.644 -0.162 RESID 21 (L): -3.828 -0.147 -0.026 -2.011 1.461 -0.468 RESID 22 (L): -1.617 -0.185 -0.205 0.388 0.152 0.198 RESID 23 (N): -1.262 -0.125 -0.294 0.600 0.152 0.051 RESID 24 (I): 2.891 -0.128 ----- 1.812 0.209 -0.275 RESID 25 (L): -0.991 -0.013 ----- 0.583 -4.595 0.327 RESID 26 (I): ----- 0.693 -0.948 -6.712 0.670 ----- RESID 27 (N): 3.661 0.328 2.060 -0.056 3.207 -0.070 RESID 28 (H): -6.153 -0.151 ----- -0.607 ----- 0.749 RESID 30 (Y): ----- 0.578 0.286 -2.379 0.605 ----- RESID 31 (A): -0.992 -0.245 -0.755 1.767 0.175 -0.339 RESID 32 (I): -3.091 0.010 -0.016 1.775 0.637 0.004 RESID 33 (E): 1.420 0.163 -0.102 -0.536 -0.079 -0.028 RESID 34 (L): 1.100 0.398 ----- 0.887 0.284 0.680 RESID 35 (L): -1.381 0.279 -0.811 -0.321 1.371 -0.309 RESID 36 (S): 0.059 0.092 0.944 -0.087 0.305 0.389 RESID 37 (S): 0.065 0.264 0.629 0.418 0.254 0.185 RESID 38 (E): 2.226 0.207 -3.267 0.432 -0.257 -0.333 RESID 39 (I): 1.176 -0.053 1.021 1.139 0.212 -0.209 RESID 40 (N): 0.518 0.202 0.785 1.255 1.357 0.243 RESID 41 (D): 1.219 -0.051 0.424 0.849 -0.591 0.567 RESID 42 (I): 2.456 0.371 2.259 0.314 0.445 0.446 RESID 43 (E): 2.060 -0.105 0.891 0.508 -0.310 0.600 RESID 44 (T): -3.216 -0.017 -0.326 0.001 1.013 0.117 RESID 45 (G): -0.974 ----- 0.647 -0.402 ----- -0.356 RESID 46 (T): 3.645 0.266 -0.346 2.367 1.768 0.663 RESID 47 (K): -1.618 0.375 -2.788 -1.470 2.804 -0.362 RESID 48 (N): 1.362 0.108 0.729 -0.305 1.066 0.069 RESID 49 (V): -3.170 0.307 -0.237 -1.089 1.413 -0.169 RESID 50 (D): -2.400 0.082 -0.890 -0.741 0.214 -0.059 RESID 51 (G): 2.003 ----- 0.494 0.833 ----- 0.357 RESID 52 (T): -0.472 0.553 0.127 -1.419 -0.289 0.376 RESID 53 (T): 5.373 0.088 -0.557 ----- -0.819 0.426 RESID 54 (Y): -0.162 -0.112 ----- -0.263 0.386 0.346 RESID 55 (K): -1.675 -0.046 0.943 0.347 0.161 -0.622 RESID 56 (K): -0.029 0.086 0.338 0.182 0.356 -0.189 RESID 57 (L): 1.226 -0.221 -0.052 0.753 -1.890 0.216 RESID 58 (V): 1.415 -0.442 0.541 1.413 -0.305 -0.482 RESID 59 (T): -0.496 0.227 0.193 1.713 0.344 -0.254 RESID 60 (L): 0.270 0.194 -0.408 -0.188 1.387 -0.087 RESID 61 (Y): 1.923 -0.050 -0.572 0.561 0.855 0.894 RESID 62 (D): -1.225 0.108 0.531 0.818 -0.399 0.757 RESID 63 (R): 2.244 -0.288 1.034 1.812 -1.795 0.129 RESID 64 (F): -5.084 0.080 0.231 -1.422 0.356 -1.000 RESID 65 (R): 0.241 0.209 -1.419 0.133 0.474 -0.176 RESID 66 (F): 0.869 0.337 -1.625 -3.261 0.196 0.221 RESID 67 (E): 4.398 -0.145 -1.485 -0.246 -1.195 0.050 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 61 Average Difference: 0.121 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 66 Average Difference: -0.069 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 59 Average Difference: -0.183 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.657 ppm Count: 63 Average Difference: -0.183 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 60 Average Difference: -0.280 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 61 Average Difference: -0.112 +/- 0.428 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.353 0.254 RESID 3 (H): C 175.119 175.119 173.985 1.134 RESID 3 (H): CA 56.519 56.519 56.259 0.260 RESID 3 (H): CB 30.438 30.438 28.464 1.974 RESID 4 (M): N 121.890 121.890 119.576 2.314 RESID 4 (M): HA 4.476 4.476 4.311 0.165 RESID 4 (M): C 175.983 175.983 175.992 -0.009 RESID 4 (M): CA 56.072 56.072 54.986 1.086 RESID 4 (M): CB 32.937 32.937 31.648 1.289 RESID 4 (M): H 8.432 8.432 7.968 0.464 RESID 5 (R): N 122.679 122.679 126.538 -3.859 RESID 5 (R): HA 4.366 4.366 4.345 0.021 RESID 5 (R): C 176.386 176.386 176.030 0.356 RESID 5 (R): CA 56.685 56.685 56.818 -0.133 RESID 5 (R): CB 30.854 30.854 31.004 -0.150 RESID 5 (R): H 8.480 8.480 8.503 -0.023 RESID 6 (M): N 121.708 121.708 122.267 -0.559 RESID 6 (M): HA 4.510 4.510 4.585 -0.075 RESID 6 (M): C 176.339 176.339 175.936 0.403 RESID 6 (M): CA 56.095 56.095 54.455 1.640 RESID 6 (M): CB 32.854 32.854 31.720 1.134 RESID 6 (M): H 8.529 8.529 8.448 0.081 RESID 7 (S): N 116.474 116.474 114.963 1.511 RESID 7 (S): HA 4.600 4.600 4.071 0.529 RESID 7 (S): C 174.629 174.629 173.557 1.072 RESID 7 (S): CA 58.595 58.595 60.780 -2.185 RESID 7 (S): CB 64.101 64.101 62.459 1.641 RESID 7 (S): H 8.351 8.351 8.279 0.072 RESID 8 (L): N 123.790 123.790 121.463 2.327 RESID 8 (L): HA 4.441 4.441 4.662 -0.221 RESID 8 (L): C 178.072 178.072 176.166 1.906 RESID 8 (L): CA 55.504 55.504 54.002 1.502 RESID 8 (L): CB 42.156 42.156 42.711 -0.555 RESID 8 (L): H 8.416 8.416 8.014 0.402 RESID 9 (I): N 120.390 120.390 121.391 -1.001 RESID 9 (I): HA 4.042 4.042 3.938 0.104 RESID 9 (I): C 177.051 177.051 176.545 0.506 RESID 9 (I): CA 63.255 63.255 62.305 0.950 RESID 9 (I): CB 38.102 38.102 38.619 -0.517 RESID 9 (I): H 8.128 8.128 8.370 -0.242 RESID 10 (G): N 109.855 109.855 104.244 5.611 RESID 10 (G): C 174.748 174.748 174.380 0.368 RESID 10 (G): CA 46.080 46.080 45.063 1.017 RESID 10 (G): H 8.480 8.480 8.443 0.037 RESID 11 (E): N 118.723 118.723 117.535 1.188 RESID 11 (E): HA 4.279 4.279 4.155 0.124 RESID 11 (E): C 176.742 176.742 175.842 0.900 RESID 11 (E): CA 56.762 56.762 56.025 0.737 RESID 11 (E): CB 30.188 30.188 29.752 0.436 RESID 11 (E): H 7.888 7.888 8.058 -0.170 RESID 12 (R): N 118.996 118.996 117.422 1.574 RESID 12 (R): HA 4.291 4.291 4.075 0.216 RESID 12 (R): C 175.603 175.603 175.440 0.163 RESID 12 (R): CA 56.512 56.512 56.676 -0.164 RESID 12 (R): CB 31.604 31.604 27.567 4.037 RESID 12 (R): H 7.888 7.888 8.294 -0.406 RESID 13 (F): N 118.509 118.509 118.520 -0.011 RESID 13 (F): HA 5.227 5.227 4.396 0.831 RESID 13 (F): C 176.790 176.790 177.844 -1.054 RESID 13 (F): CA 56.622 56.622 56.116 0.506 RESID 13 (F): CB 41.655 41.655 38.596 3.058 RESID 13 (F): H 8.098 8.098 7.760 0.338 RESID 14 (T): N 116.065 116.065 115.053 1.012 RESID 14 (T): HA 4.963 4.963 3.918 1.045 RESID 14 (T): C 175.626 175.626 175.816 -0.190 RESID 14 (T): CA 61.214 61.214 66.139 -4.925 RESID 14 (T): CB 71.198 71.198 68.799 2.399 RESID 14 (T): H 9.560 9.560 8.644 0.916 RESID 15 (E): N 122.039 122.039 117.455 4.584 RESID 15 (E): HA 4.034 4.034 4.255 -0.221 RESID 15 (E): C 178.903 178.903 177.883 1.020 RESID 15 (E): CA 60.868 60.868 58.167 2.701 RESID 15 (E): CB 29.272 29.272 29.590 -0.318 RESID 15 (E): H 9.204 9.204 8.487 0.717 RESID 16 (E): N 118.330 118.330 118.118 0.212 RESID 16 (E): HA 4.053 4.053 4.657 -0.604 RESID 16 (E): C 179.496 179.496 177.167 2.329 RESID 16 (E): CA 59.928 59.928 56.272 3.656 RESID 16 (E): CB 29.772 29.772 29.968 -0.196 RESID 16 (E): H 8.530 8.530 8.076 0.454 RESID 17 (E): N 120.584 120.584 120.017 0.567 RESID 17 (E): HA 3.866 3.866 4.192 -0.326 RESID 17 (E): C 178.333 178.333 177.727 0.606 RESID 17 (E): CA 59.844 59.844 58.326 1.518 RESID 17 (E): CB 29.772 29.772 29.602 0.170 RESID 17 (E): H 7.837 7.837 7.792 0.045 RESID 18 (Q): N 117.442 117.442 118.158 -0.716 RESID 18 (Q): HA 3.655 3.655 3.972 -0.317 RESID 18 (Q): C 177.716 177.716 177.683 0.033 RESID 18 (Q): CA 60.178 60.178 58.696 1.482 RESID 18 (Q): CB 28.855 28.855 27.451 1.404 RESID 18 (Q): H 8.668 8.668 8.619 0.049 RESID 19 (K): N 117.910 117.910 121.845 -3.935 RESID 19 (K): HA 3.984 3.984 4.091 -0.107 RESID 19 (K): C 178.808 178.808 178.568 0.240 RESID 19 (K): CA 56.256 56.256 58.714 -2.458 RESID 19 (K): CB 32.132 32.132 31.524 0.608 RESID 19 (K): H 7.962 7.962 7.640 0.322 RESID 20 (L): N 120.585 120.585 119.857 0.728 RESID 20 (L): HA 4.135 4.135 4.248 -0.113 RESID 20 (L): C 179.282 179.282 179.464 -0.182 RESID 20 (L): CA 58.595 58.595 57.214 1.381 RESID 20 (L): CB 42.184 42.184 40.537 1.647 RESID 20 (L): H 7.837 7.837 8.006 -0.169 RESID 21 (L): N 117.443 117.443 121.217 -3.774 RESID 21 (L): HA 3.831 3.831 3.978 -0.147 RESID 21 (L): C 178.594 178.594 178.436 0.158 RESID 21 (L): CA 56.298 56.298 58.375 -2.077 RESID 21 (L): CB 42.388 42.388 41.004 1.384 RESID 21 (L): H 7.916 7.916 8.397 -0.481 RESID 22 (L): N 118.607 118.607 120.079 -1.472 RESID 22 (L): HA 3.880 3.880 3.973 -0.093 RESID 22 (L): C 178.119 178.119 178.754 -0.635 RESID 22 (L): CA 58.181 58.181 58.011 0.170 RESID 22 (L): CB 41.948 41.948 40.868 1.080 RESID 22 (L): H 8.402 8.402 8.060 0.342 RESID 23 (N): N 116.295 116.295 117.782 -1.487 RESID 23 (N): HA 4.429 4.429 4.489 -0.060 RESID 23 (N): C 177.811 177.811 178.350 -0.539 RESID 23 (N): CA 56.735 56.735 56.461 0.274 RESID 23 (N): CB 38.685 38.685 38.517 0.168 RESID 23 (N): H 8.203 8.203 8.209 -0.006 RESID 24 (I): N 118.220 118.220 115.583 2.637 RESID 24 (I): HA 3.956 3.956 4.040 -0.084 RESID 24 (I): CA 64.896 64.896 63.404 1.492 RESID 24 (I): CB 38.326 38.326 37.928 0.398 RESID 24 (I): H 7.686 7.686 8.009 -0.323 RESID 25 (L): N 119.933 119.933 120.693 -0.760 RESID 25 (L): HA 4.165 4.165 4.152 0.013 RESID 25 (L): CA 57.264 57.264 56.810 0.454 RESID 25 (L): CB 38.198 38.198 42.978 -4.780 RESID 25 (L): H 8.036 8.036 7.630 0.406 RESID 26 (I): HA 4.859 4.859 4.080 0.779 RESID 26 (I): C 175.243 175.243 175.819 -0.576 RESID 26 (I): CA 53.902 53.902 60.794 -6.892 RESID 26 (I): CB 39.352 39.352 38.693 0.659 RESID 27 (N): N 120.911 120.911 117.187 3.724 RESID 27 (N): HA 4.658 4.658 4.513 0.145 RESID 27 (N): C 176.874 176.874 174.874 2.000 RESID 27 (N): CA 54.463 54.463 54.553 -0.090 RESID 27 (N): CB 41.474 41.474 38.553 2.921 RESID 27 (N): H 8.299 8.299 8.479 -0.180 RESID 28 (H): N 109.473 109.473 114.651 -5.178 RESID 28 (H): HA 4.663 4.663 4.750 -0.087 RESID 28 (H): CA 54.408 54.408 54.355 0.053 RESID 28 (H): H 8.412 8.412 7.431 0.981 RESID 30 (Y): HA 4.762 4.762 4.637 0.125 RESID 30 (Y): C 176.813 176.813 175.814 0.999 RESID 30 (Y): CA 58.848 58.848 60.727 -1.879 RESID 30 (Y): CB 39.268 39.268 39.922 -0.654 RESID 31 (A): N 121.635 121.635 125.141 -3.506 RESID 31 (A): HA 3.629 3.629 3.781 -0.152 RESID 31 (A): C 178.631 178.631 178.983 -0.352 RESID 31 (A): CA 56.601 56.601 55.255 1.346 RESID 31 (A): CB 18.192 18.192 17.978 0.214 RESID 31 (A): H 7.979 7.979 8.735 -0.756 RESID 32 (I): N 114.598 114.598 119.020 -4.422 RESID 32 (I): HA 3.626 3.626 3.676 -0.050 RESID 32 (I): C 177.621 177.621 177.924 -0.303 RESID 32 (I): CA 64.812 64.812 63.752 1.060 RESID 32 (I): CB 37.519 37.519 37.305 0.214 RESID 32 (I): H 7.775 7.775 8.134 -0.359 RESID 33 (E): N 121.947 121.947 120.619 1.328 RESID 33 (E): HA 4.056 4.056 3.969 0.087 RESID 33 (E): C 179.211 179.211 179.065 0.146 RESID 33 (E): CA 59.043 59.043 59.724 -0.681 RESID 33 (E): CB 29.022 29.022 29.241 -0.219 RESID 33 (E): H 7.429 7.429 7.572 -0.143 RESID 34 (L): N 120.735 120.735 119.002 1.733 RESID 34 (L): HA 4.353 4.353 3.845 0.508 RESID 34 (L): CA 58.189 58.189 57.787 0.402 RESID 34 (L): CB 41.123 41.123 41.212 -0.089 RESID 34 (L): H 8.023 8.023 7.621 0.402 RESID 35 (L): N 119.128 119.128 119.883 -0.755 RESID 35 (L): HA 3.988 3.988 3.767 0.221 RESID 35 (L): C 177.882 177.882 178.783 -0.901 RESID 35 (L): CA 58.291 58.291 58.063 0.228 RESID 35 (L): CB 42.945 42.945 41.249 1.696 RESID 35 (L): H 7.899 7.899 8.060 -0.161 RESID 36 (S): N 113.151 113.151 113.115 0.036 RESID 36 (S): HA 4.135 4.135 4.021 0.114 RESID 36 (S): C 177.882 177.882 176.931 0.951 RESID 36 (S): CA 61.621 61.621 61.826 -0.205 RESID 36 (S): CB 63.041 63.041 62.643 0.398 RESID 36 (S): H 8.409 8.409 8.218 0.191 RESID 37 (S): N 117.184 117.184 117.285 -0.101 RESID 37 (S): HA 4.351 4.351 4.087 0.264 RESID 37 (S): C 177.383 177.383 176.847 0.536 RESID 37 (S): CA 61.889 61.889 61.532 0.357 RESID 37 (S): CB 63.070 63.070 62.950 0.119 RESID 37 (S): H 8.018 8.018 7.835 0.183 RESID 38 (E): N 123.329 123.329 120.874 2.455 RESID 38 (E): HA 4.252 4.252 4.092 0.160 RESID 38 (E): C 175.840 175.840 179.134 -3.294 RESID 38 (E): CA 59.734 59.734 59.099 0.635 RESID 38 (E): CB 29.438 29.438 29.740 -0.302 RESID 38 (E): H 7.807 7.807 8.230 -0.423 RESID 39 (I): N 118.114 118.114 117.156 0.958 RESID 39 (I): HA 3.597 3.597 3.655 -0.058 RESID 39 (I): C 178.523 178.523 177.454 1.069 RESID 39 (I): CA 66.420 66.420 65.285 1.135 RESID 39 (I): CB 37.395 37.395 37.136 0.259 RESID 39 (I): H 8.243 8.243 8.528 -0.285 RESID 40 (N): N 118.640 118.640 118.108 0.532 RESID 40 (N): HA 4.521 4.521 4.335 0.186 RESID 40 (N): C 178.024 178.024 177.325 0.699 RESID 40 (N): CA 57.435 57.435 56.176 1.259 RESID 40 (N): CB 39.212 39.212 37.861 1.351 RESID 40 (N): H 8.324 8.324 8.093 0.231 RESID 41 (D): N 121.895 121.895 120.658 1.237 RESID 41 (D): HA 4.402 4.402 4.493 -0.091 RESID 41 (D): C 178.499 178.499 178.070 0.429 RESID 41 (D): CA 57.680 57.680 56.725 0.955 RESID 41 (D): CB 40.018 40.018 40.587 -0.569 RESID 41 (D): H 8.465 8.465 7.873 0.592 RESID 42 (I): N 122.044 122.044 120.040 2.004 RESID 42 (I): HA 4.238 4.238 3.840 0.398 RESID 42 (I): C 180.184 180.184 177.838 2.346 RESID 42 (I): CA 64.005 64.005 64.208 -0.203 RESID 42 (I): CB 38.722 38.722 38.325 0.397 RESID 42 (I): H 8.071 8.071 7.657 0.414 RESID 43 (E): N 121.312 121.312 119.309 2.003 RESID 43 (E): HA 4.003 4.003 4.081 -0.078 RESID 43 (E): C 179.211 179.211 178.385 0.826 RESID 43 (E): CA 59.853 59.853 59.389 0.465 RESID 43 (E): CB 29.605 29.605 29.805 -0.200 RESID 43 (E): H 8.941 8.941 8.348 0.593 RESID 44 (T): N 107.881 107.881 111.225 -3.344 RESID 44 (T): HA 4.511 4.511 4.460 0.051 RESID 44 (T): C 175.911 175.911 176.334 -0.423 RESID 44 (T): CA 62.939 62.939 62.504 0.435 RESID 44 (T): CB 70.591 70.591 69.761 0.830 RESID 44 (T): H 8.259 8.259 8.029 0.230 RESID 45 (G): N 109.679 109.679 109.721 -0.042 RESID 45 (G): C 174.796 174.796 174.277 0.519 RESID 45 (G): CA 45.861 45.861 45.324 0.537 RESID 45 (G): H 7.828 7.828 7.946 -0.118 RESID 46 (T): N 116.423 116.423 108.855 7.568 RESID 46 (T): HA 4.239 4.239 4.009 0.230 RESID 46 (T): C 174.060 174.060 175.431 -1.371 RESID 46 (T): CA 64.711 64.711 62.853 1.858 RESID 46 (T): CB 68.841 68.841 66.953 1.888 RESID 46 (T): H 8.282 8.282 7.398 0.884 RESID 47 (K): N 119.717 119.717 118.356 1.361 RESID 47 (K): HA 4.500 4.500 4.256 0.244 RESID 47 (K): C 173.917 173.917 177.248 -3.331 RESID 47 (K): CA 55.089 55.089 55.097 -0.008 RESID 47 (K): CB 35.769 35.769 31.843 3.926 RESID 47 (K): H 7.471 7.471 7.988 -0.517 RESID 48 (N): N 121.245 121.245 118.054 3.191 RESID 48 (N): HA 5.004 5.004 4.462 0.542 RESID 48 (N): C 174.368 174.368 175.218 -0.850 RESID 48 (N): CA 52.933 52.933 54.260 -1.327 RESID 48 (N): CB 40.185 40.185 38.967 1.218 RESID 48 (N): H 8.609 8.609 7.915 0.694 RESID 49 (V): N 118.914 118.914 119.784 -0.870 RESID 49 (V): HA 4.554 4.554 4.424 0.130 RESID 49 (V): C 174.511 174.511 174.873 -0.362 RESID 49 (V): CA 60.134 60.134 60.000 0.134 RESID 49 (V): CB 35.853 35.853 34.570 1.283 RESID 49 (V): H 8.157 8.157 7.945 0.212 RESID 50 (D): N 121.965 121.965 120.568 1.397 RESID 50 (D): HA 4.675 4.675 4.586 0.089 RESID 50 (D): C 176.695 176.695 178.227 -1.532 RESID 50 (D): CA 54.310 54.310 54.747 -0.437 RESID 50 (D): CB 42.017 42.017 41.991 0.026 RESID 50 (D): H 8.345 8.345 8.281 0.064 RESID 51 (G): N 109.036 109.036 106.784 2.252 RESID 51 (G): C 176.718 176.718 176.117 0.601 RESID 51 (G): CA 47.940 47.940 47.187 0.753 RESID 51 (G): H 8.924 8.924 8.552 0.372 RESID 52 (T): N 118.002 118.002 118.274 -0.272 RESID 52 (T): HA 4.439 4.439 3.908 0.531 RESID 52 (T): C 176.576 176.576 176.504 0.072 RESID 52 (T): CA 66.336 66.336 67.822 -1.486 RESID 52 (T): CB 68.508 68.508 68.478 0.030 RESID 52 (T): H 8.402 8.402 8.068 0.334 RESID 53 (T): N 121.770 121.770 117.046 4.724 RESID 53 (T): HA 4.234 4.234 4.049 0.185 RESID 53 (T): C 175.721 175.721 176.121 -0.400 RESID 53 (T): CB 67.655 67.655 68.725 -1.070 RESID 53 (T): H 8.279 8.279 7.721 0.558 RESID 54 (Y): N 120.996 120.996 120.717 0.279 RESID 54 (Y): HA 3.938 3.938 4.049 -0.111 RESID 54 (Y): CA 61.926 61.926 61.891 0.035 RESID 54 (Y): CB 38.198 38.198 37.920 0.278 RESID 54 (Y): H 8.338 8.338 7.909 0.429 RESID 55 (K): N 117.094 117.094 118.739 -1.645 RESID 55 (K): HA 3.929 3.929 3.964 -0.035 RESID 55 (K): C 179.828 179.828 178.864 0.964 RESID 55 (K): CA 59.596 59.596 59.291 0.305 RESID 55 (K): CB 32.312 32.312 32.139 0.173 RESID 55 (K): H 8.008 8.008 8.521 -0.513 RESID 56 (K): N 120.091 120.091 120.203 -0.112 RESID 56 (K): HA 4.087 4.087 4.021 0.066 RESID 56 (K): C 179.425 179.425 179.288 0.137 RESID 56 (K): CA 59.912 59.912 59.767 0.145 RESID 56 (K): CB 32.549 32.549 32.208 0.341 RESID 56 (K): H 7.973 7.973 8.149 -0.176 RESID 57 (L): N 121.220 121.220 118.768 2.452 RESID 57 (L): HA 3.934 3.934 4.293 -0.359 RESID 57 (L): C 178.451 178.451 179.302 -0.851 RESID 57 (L): CA 58.533 58.533 56.961 1.572 RESID 57 (L): CB 40.251 40.251 41.286 -1.035 RESID 57 (L): H 8.351 8.351 7.982 0.369 RESID 58 (V): N 119.598 119.598 120.516 -0.918 RESID 58 (V): HA 3.618 3.618 4.027 -0.409 RESID 58 (V): C 178.143 178.143 177.415 0.728 RESID 58 (V): CA 67.175 67.175 65.917 1.258 RESID 58 (V): CB 31.604 31.604 31.894 -0.290 RESID 58 (V): H 8.168 8.168 8.700 -0.532 RESID 59 (T): N 116.109 116.109 116.647 -0.538 RESID 59 (T): HA 4.342 4.342 4.087 0.255 RESID 59 (T): C 176.908 176.908 176.735 0.173 RESID 59 (T): CA 67.089 67.089 65.910 1.179 RESID 59 (T): CB 69.008 69.008 68.741 0.267 RESID 59 (T): H 8.039 8.039 8.358 -0.319 RESID 60 (L): N 123.250 123.250 122.583 0.667 RESID 60 (L): HA 4.197 4.197 4.001 0.196 RESID 60 (L): C 177.739 177.739 178.071 -0.332 RESID 60 (L): CA 58.495 58.495 58.695 -0.200 RESID 60 (L): CB 42.383 42.383 41.100 1.283 RESID 60 (L): H 7.983 7.983 8.002 -0.019 RESID 61 (Y): N 120.339 120.339 118.270 2.069 RESID 61 (Y): HA 4.285 4.285 4.338 -0.053 RESID 61 (Y): C 177.478 177.478 178.020 -0.542 RESID 61 (Y): CA 61.429 61.429 60.764 0.665 RESID 61 (Y): CB 38.685 38.685 37.854 0.831 RESID 61 (Y): H 8.715 8.715 7.911 0.804 RESID 62 (D): N 119.058 119.058 120.612 -1.554 RESID 62 (D): HA 4.241 4.241 4.132 0.109 RESID 62 (D): C 178.428 178.428 177.877 0.551 RESID 62 (D): CA 57.563 57.563 56.854 0.709 RESID 62 (D): CB 40.185 40.185 40.688 -0.503 RESID 62 (D): H 8.509 8.509 7.812 0.697 RESID 63 (R): N 119.499 119.499 117.733 1.766 RESID 63 (R): HA 4.101 4.101 4.338 -0.237 RESID 63 (R): C 178.428 178.428 177.260 1.168 RESID 63 (R): CA 59.472 59.472 57.805 1.667 RESID 63 (R): CB 29.855 29.855 31.261 -1.406 RESID 63 (R): H 7.903 7.903 7.858 0.045 RESID 64 (F): N 116.539 116.539 121.980 -5.441 RESID 64 (F): HA 4.386 4.386 4.654 -0.268 RESID 64 (F): C 177.336 177.336 177.237 0.099 RESID 64 (F): CA 60.517 60.517 61.166 -0.649 RESID 64 (F): CB 39.768 39.768 39.420 0.347 RESID 64 (F): H 8.026 8.026 8.964 -0.938 RESID 65 (R): N 118.054 118.054 117.934 0.120 RESID 65 (R): HA 4.082 4.082 4.017 0.065 RESID 65 (R): C 176.742 176.742 177.842 -1.100 RESID 65 (R): CA 57.845 57.845 58.115 -0.270 RESID 65 (R): CB 30.438 30.438 30.144 0.294 RESID 65 (R): H 7.881 7.881 7.996 -0.115 RESID 66 (F): N 118.576 118.576 117.693 0.883 RESID 66 (F): HA 4.814 4.814 4.503 0.311 RESID 66 (F): C 175.793 175.793 177.464 -1.671 RESID 66 (F): CA 57.294 57.294 60.411 -3.117 RESID 66 (F): CB 39.601 39.601 39.333 0.268 RESID 66 (F): H 8.036 8.036 7.791 0.245 RESID 67 (E): N 121.344 121.344 116.966 4.378 RESID 67 (E): HA 4.331 4.331 4.478 -0.147 RESID 67 (E): C 175.199 175.199 176.647 -1.448 RESID 67 (E): CA 56.906 56.906 57.200 -0.294 RESID 67 (E): CB 30.271 30.271 31.573 -1.302 RESID 67 (E): H 8.102 8.102 8.077 0.025 N HA C CA CB H RESID 4 (M): 2.314 0.165 -0.009 1.086 1.289 0.464 RESID 5 (R): -3.859 0.021 0.356 -0.133 -0.150 -0.023 RESID 6 (M): -0.559 -0.075 0.403 1.640 1.134 0.081 RESID 7 (S): 1.511 0.529 1.072 -2.185 1.641 0.072 RESID 8 (L): 2.327 -0.221 1.906 1.502 -0.555 0.402 RESID 9 (I): -1.001 0.104 0.506 0.950 -0.517 -0.242 RESID 10 (G): 5.611 ----- 0.368 1.017 ----- 0.037 RESID 11 (E): 1.188 0.124 0.900 0.737 0.436 -0.170 RESID 12 (R): 1.574 0.216 0.163 -0.164 4.037 -0.406 RESID 13 (F): -0.011 0.831 -1.054 0.506 3.058 0.338 RESID 14 (T): 1.012 1.045 -0.190 -4.925 2.399 0.916 RESID 15 (E): 4.584 -0.221 1.020 2.701 -0.318 0.717 RESID 16 (E): 0.212 -0.604 2.329 3.656 -0.196 0.454 RESID 17 (E): 0.567 -0.326 0.606 1.518 0.170 0.045 RESID 18 (Q): -0.716 -0.317 0.033 1.482 1.404 0.049 RESID 19 (K): -3.935 -0.107 0.240 -2.458 0.608 0.322 RESID 20 (L): 0.728 -0.113 -0.182 1.381 1.647 -0.169 RESID 21 (L): -3.774 -0.147 0.158 -2.077 1.384 -0.481 RESID 22 (L): -1.472 -0.093 -0.635 0.170 1.080 0.342 RESID 23 (N): -1.487 -0.060 -0.539 0.274 0.168 -0.006 RESID 24 (I): 2.637 -0.084 ----- 1.492 0.398 -0.323 RESID 25 (L): -0.760 0.013 ----- 0.454 -4.780 0.406 RESID 26 (I): ----- 0.779 -0.576 -6.892 0.659 ----- RESID 27 (N): 3.724 0.145 2.000 -0.090 2.921 -0.180 RESID 28 (H): -5.178 -0.087 ----- 0.053 ----- 0.981 RESID 30 (Y): ----- 0.125 0.999 -1.879 -0.654 ----- RESID 31 (A): -3.506 -0.152 -0.352 1.346 0.214 -0.756 RESID 32 (I): -4.422 -0.050 -0.303 1.060 0.214 -0.359 RESID 33 (E): 1.328 0.087 0.146 -0.681 -0.219 -0.143 RESID 34 (L): 1.733 0.508 ----- 0.402 -0.089 0.402 RESID 35 (L): -0.755 0.221 -0.901 0.228 1.696 -0.161 RESID 36 (S): 0.036 0.114 0.951 -0.205 0.398 0.191 RESID 37 (S): -0.101 0.264 0.536 0.357 0.119 0.183 RESID 38 (E): 2.455 0.160 -3.294 0.635 -0.302 -0.423 RESID 39 (I): 0.958 -0.058 1.069 1.135 0.259 -0.285 RESID 40 (N): 0.532 0.186 0.699 1.259 1.351 0.231 RESID 41 (D): 1.237 -0.091 0.429 0.955 -0.569 0.592 RESID 42 (I): 2.004 0.398 2.346 -0.203 0.397 0.414 RESID 43 (E): 2.003 -0.078 0.826 0.465 -0.200 0.593 RESID 44 (T): -3.344 0.051 -0.423 0.435 0.830 0.230 RESID 45 (G): -0.042 ----- 0.519 0.537 ----- -0.118 RESID 46 (T): 7.568 0.230 -1.371 1.858 1.888 0.884 RESID 47 (K): 1.361 0.244 -3.331 -0.008 3.926 -0.517 RESID 48 (N): 3.191 0.542 -0.850 -1.327 1.218 0.694 RESID 49 (V): -0.870 0.130 -0.362 0.134 1.283 0.212 RESID 50 (D): 1.397 0.089 -1.532 -0.437 0.026 0.064 RESID 51 (G): 2.252 ----- 0.601 0.753 ----- 0.372 RESID 52 (T): -0.272 0.531 0.072 -1.486 0.030 0.334 RESID 53 (T): 4.724 0.185 -0.400 ----- -1.070 0.558 RESID 54 (Y): 0.279 -0.111 ----- 0.035 0.278 0.429 RESID 55 (K): -1.645 -0.035 0.964 0.305 0.173 -0.513 RESID 56 (K): -0.112 0.066 0.137 0.145 0.341 -0.176 RESID 57 (L): 2.452 -0.359 -0.851 1.572 -1.035 0.369 RESID 58 (V): -0.918 -0.409 0.728 1.258 -0.290 -0.532 RESID 59 (T): -0.538 0.255 0.173 1.179 0.267 -0.319 RESID 60 (L): 0.667 0.196 -0.332 -0.200 1.283 -0.019 RESID 61 (Y): 2.069 -0.053 -0.542 0.665 0.831 0.804 RESID 62 (D): -1.554 0.109 0.551 0.709 -0.503 0.697 RESID 63 (R): 1.766 -0.237 1.168 1.667 -1.406 0.045 RESID 64 (F): -5.441 -0.268 0.099 -0.649 0.347 -0.938 RESID 65 (R): 0.120 0.065 -1.100 -0.270 0.294 -0.115 RESID 66 (F): 0.883 0.311 -1.671 -3.117 0.268 0.245 RESID 67 (E): 4.378 -0.147 -1.448 -0.294 -1.302 0.025 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 61 Average Difference: -0.444 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 66 Average Difference: -0.088 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 59 Average Difference: -0.067 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.621 ppm Count: 63 Average Difference: -0.163 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 60 Average Difference: -0.503 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 61 Average Difference: -0.112 +/- 0.424 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.650 -0.043 RESID 3 (H): C 175.119 175.119 173.565 1.554 RESID 3 (H): CA 56.519 56.519 55.519 1.000 RESID 3 (H): CB 30.438 30.438 31.481 -1.043 RESID 4 (M): N 121.890 121.890 119.911 1.979 RESID 4 (M): HA 4.476 4.476 4.420 0.056 RESID 4 (M): C 175.983 175.983 175.473 0.510 RESID 4 (M): CA 56.072 56.072 55.932 0.140 RESID 4 (M): CB 32.937 32.937 32.807 0.130 RESID 4 (M): H 8.432 8.432 7.320 1.112 RESID 5 (R): N 122.679 122.679 121.148 1.531 RESID 5 (R): HA 4.366 4.366 4.495 -0.129 RESID 5 (R): C 176.386 176.386 174.891 1.495 RESID 5 (R): CA 56.685 56.685 55.798 0.887 RESID 5 (R): CB 30.854 30.854 33.046 -2.192 RESID 5 (R): H 8.480 8.480 8.381 0.099 RESID 6 (M): N 121.708 121.708 122.606 -0.898 RESID 6 (M): HA 4.510 4.510 4.669 -0.159 RESID 6 (M): C 176.339 176.339 175.222 1.117 RESID 6 (M): CA 56.095 56.095 53.289 2.806 RESID 6 (M): CB 32.854 32.854 32.458 0.396 RESID 6 (M): H 8.529 8.529 8.512 0.017 RESID 7 (S): N 116.474 116.474 118.918 -2.444 RESID 7 (S): HA 4.600 4.600 4.305 0.295 RESID 7 (S): C 174.629 174.629 174.532 0.097 RESID 7 (S): CA 58.595 58.595 59.276 -0.681 RESID 7 (S): CB 64.101 64.101 63.261 0.840 RESID 7 (S): H 8.351 8.351 8.366 -0.015 RESID 8 (L): N 123.790 123.790 121.490 2.300 RESID 8 (L): HA 4.441 4.441 4.045 0.396 RESID 8 (L): C 178.072 178.072 176.534 1.538 RESID 8 (L): CA 55.504 55.504 55.322 0.182 RESID 8 (L): CB 42.156 42.156 39.639 2.517 RESID 8 (L): H 8.416 8.416 8.436 -0.020 RESID 9 (I): N 120.390 120.390 117.949 2.441 RESID 9 (I): HA 4.042 4.042 3.897 0.145 RESID 9 (I): C 177.051 177.051 176.652 0.399 RESID 9 (I): CA 63.255 63.255 62.144 1.111 RESID 9 (I): CB 38.102 38.102 38.396 -0.294 RESID 9 (I): H 8.128 8.128 7.767 0.361 RESID 10 (G): N 109.855 109.855 104.417 5.438 RESID 10 (G): C 174.748 174.748 174.073 0.675 RESID 10 (G): CA 46.080 46.080 45.266 0.814 RESID 10 (G): H 8.480 8.480 8.528 -0.048 RESID 11 (E): N 118.723 118.723 118.188 0.535 RESID 11 (E): HA 4.279 4.279 4.009 0.270 RESID 11 (E): C 176.742 176.742 175.369 1.373 RESID 11 (E): CA 56.762 56.762 55.531 1.231 RESID 11 (E): CB 30.188 30.188 30.165 0.023 RESID 11 (E): H 7.888 7.888 7.765 0.123 RESID 12 (R): N 118.996 118.996 116.755 2.241 RESID 12 (R): HA 4.291 4.291 4.044 0.247 RESID 12 (R): C 175.603 175.603 175.314 0.289 RESID 12 (R): CA 56.512 56.512 56.571 -0.059 RESID 12 (R): CB 31.604 31.604 27.097 4.507 RESID 12 (R): H 7.888 7.888 8.165 -0.277 RESID 13 (F): N 118.509 118.509 116.157 2.352 RESID 13 (F): HA 5.227 5.227 4.467 0.760 RESID 13 (F): C 176.790 176.790 178.058 -1.268 RESID 13 (F): CA 56.622 56.622 56.717 -0.094 RESID 13 (F): CB 41.655 41.655 38.749 2.906 RESID 13 (F): H 8.098 8.098 7.559 0.539 RESID 14 (T): N 116.065 116.065 114.802 1.263 RESID 14 (T): HA 4.963 4.963 3.916 1.047 RESID 14 (T): C 175.626 175.626 175.727 -0.101 RESID 14 (T): CA 61.214 61.214 65.650 -4.436 RESID 14 (T): CB 71.198 71.198 68.947 2.251 RESID 14 (T): H 9.560 9.560 8.692 0.868 RESID 15 (E): N 122.039 122.039 116.952 5.087 RESID 15 (E): HA 4.034 4.034 4.219 -0.185 RESID 15 (E): C 178.903 178.903 177.652 1.251 RESID 15 (E): CA 60.868 60.868 58.230 2.638 RESID 15 (E): CB 29.272 29.272 29.628 -0.356 RESID 15 (E): H 9.204 9.204 8.364 0.840 RESID 16 (E): N 118.330 118.330 117.487 0.843 RESID 16 (E): HA 4.053 4.053 4.644 -0.591 RESID 16 (E): C 179.496 179.496 177.695 1.801 RESID 16 (E): CA 59.928 59.928 55.443 4.485 RESID 16 (E): CB 29.772 29.772 28.962 0.809 RESID 16 (E): H 8.530 8.530 8.013 0.517 RESID 17 (E): N 120.584 120.584 120.590 -0.006 RESID 17 (E): HA 3.866 3.866 4.264 -0.398 RESID 17 (E): C 178.333 178.333 177.622 0.711 RESID 17 (E): CA 59.844 59.844 58.332 1.512 RESID 17 (E): CB 29.772 29.772 29.366 0.406 RESID 17 (E): H 7.837 7.837 7.914 -0.077 RESID 18 (Q): N 117.442 117.442 118.576 -1.134 RESID 18 (Q): HA 3.655 3.655 4.025 -0.370 RESID 18 (Q): C 177.716 177.716 177.804 -0.088 RESID 18 (Q): CA 60.178 60.178 58.859 1.319 RESID 18 (Q): CB 28.855 28.855 27.580 1.275 RESID 18 (Q): H 8.668 8.668 8.603 0.065 RESID 19 (K): N 117.910 117.910 121.748 -3.838 RESID 19 (K): HA 3.984 3.984 4.106 -0.122 RESID 19 (K): C 178.808 178.808 178.583 0.225 RESID 19 (K): CA 56.256 56.256 58.773 -2.517 RESID 19 (K): CB 32.132 32.132 31.567 0.565 RESID 19 (K): H 7.962 7.962 7.702 0.260 RESID 20 (L): N 120.585 120.585 118.984 1.601 RESID 20 (L): HA 4.135 4.135 4.274 -0.139 RESID 20 (L): C 179.282 179.282 179.520 -0.238 RESID 20 (L): CA 58.595 58.595 57.005 1.590 RESID 20 (L): CB 42.184 42.184 40.567 1.617 RESID 20 (L): H 7.837 7.837 7.947 -0.110 RESID 21 (L): N 117.443 117.443 121.875 -4.432 RESID 21 (L): HA 3.831 3.831 4.038 -0.207 RESID 21 (L): C 178.594 178.594 178.614 -0.020 RESID 21 (L): CA 56.298 56.298 58.427 -2.129 RESID 21 (L): CB 42.388 42.388 41.265 1.123 RESID 21 (L): H 7.916 7.916 8.571 -0.655 RESID 22 (L): N 118.607 118.607 119.789 -1.182 RESID 22 (L): HA 3.880 3.880 4.043 -0.163 RESID 22 (L): C 178.119 178.119 178.309 -0.190 RESID 22 (L): CA 58.181 58.181 58.102 0.079 RESID 22 (L): CB 41.948 41.948 41.629 0.319 RESID 22 (L): H 8.402 8.402 8.129 0.273 RESID 23 (N): N 116.295 116.295 117.822 -1.527 RESID 23 (N): HA 4.429 4.429 4.503 -0.074 RESID 23 (N): C 177.811 177.811 178.303 -0.492 RESID 23 (N): CA 56.735 56.735 56.260 0.475 RESID 23 (N): CB 38.685 38.685 38.469 0.215 RESID 23 (N): H 8.203 8.203 8.151 0.052 RESID 24 (I): N 118.220 118.220 115.804 2.416 RESID 24 (I): HA 3.956 3.956 3.955 0.001 RESID 24 (I): CA 64.896 64.896 63.407 1.489 RESID 24 (I): CB 38.326 38.326 37.972 0.354 RESID 24 (I): H 7.686 7.686 7.896 -0.210 RESID 25 (L): N 119.933 119.933 120.428 -0.495 RESID 25 (L): HA 4.165 4.165 4.208 -0.043 RESID 25 (L): CA 57.264 57.264 56.631 0.633 RESID 25 (L): CB 38.198 38.198 42.902 -4.704 RESID 25 (L): H 8.036 8.036 7.794 0.242 RESID 26 (I): HA 4.859 4.859 4.124 0.735 RESID 26 (I): C 175.243 175.243 176.136 -0.893 RESID 26 (I): CA 53.902 53.902 60.608 -6.706 RESID 26 (I): CB 39.352 39.352 38.674 0.678 RESID 27 (N): N 120.911 120.911 117.181 3.730 RESID 27 (N): HA 4.658 4.658 4.485 0.173 RESID 27 (N): C 176.874 176.874 175.189 1.685 RESID 27 (N): CA 54.463 54.463 54.720 -0.257 RESID 27 (N): CB 41.474 41.474 38.662 2.812 RESID 27 (N): H 8.299 8.299 8.347 -0.048 RESID 28 (H): N 109.473 109.473 117.755 -8.282 RESID 28 (H): HA 4.663 4.663 4.710 -0.047 RESID 28 (H): CA 54.408 54.408 55.653 -1.244 RESID 28 (H): H 8.412 8.412 7.795 0.617 RESID 30 (Y): HA 4.762 4.762 4.279 0.483 RESID 30 (Y): C 176.813 176.813 176.819 -0.006 RESID 30 (Y): CA 58.848 58.848 60.939 -2.091 RESID 30 (Y): CB 39.268 39.268 38.798 0.470 RESID 31 (A): N 121.635 121.635 123.090 -1.455 RESID 31 (A): HA 3.629 3.629 3.866 -0.237 RESID 31 (A): C 178.631 178.631 179.303 -0.672 RESID 31 (A): CA 56.601 56.601 54.807 1.794 RESID 31 (A): CB 18.192 18.192 17.927 0.265 RESID 31 (A): H 7.979 7.979 8.352 -0.373 RESID 32 (I): N 114.598 114.598 119.022 -4.424 RESID 32 (I): HA 3.626 3.626 3.575 0.051 RESID 32 (I): C 177.621 177.621 177.478 0.143 RESID 32 (I): CA 64.812 64.812 64.103 0.709 RESID 32 (I): CB 37.519 37.519 37.434 0.085 RESID 32 (I): H 7.775 7.775 7.589 0.186 RESID 33 (E): N 121.947 121.947 120.476 1.471 RESID 33 (E): HA 4.056 4.056 4.013 0.043 RESID 33 (E): C 179.211 179.211 178.817 0.394 RESID 33 (E): CA 59.043 59.043 59.242 -0.199 RESID 33 (E): CB 29.022 29.022 29.051 -0.029 RESID 33 (E): H 7.429 7.429 7.815 -0.386 RESID 34 (L): N 120.735 120.735 119.339 1.396 RESID 34 (L): HA 4.353 4.353 3.905 0.448 RESID 34 (L): CA 58.189 58.189 57.910 0.279 RESID 34 (L): CB 41.123 41.123 40.802 0.321 RESID 34 (L): H 8.023 8.023 7.360 0.663 RESID 35 (L): N 119.128 119.128 120.178 -1.050 RESID 35 (L): HA 3.988 3.988 3.758 0.230 RESID 35 (L): C 177.882 177.882 178.889 -1.007 RESID 35 (L): CA 58.291 58.291 58.286 0.005 RESID 35 (L): CB 42.945 42.945 41.255 1.690 RESID 35 (L): H 7.899 7.899 8.092 -0.193 RESID 36 (S): N 113.151 113.151 113.005 0.146 RESID 36 (S): HA 4.135 4.135 4.041 0.094 RESID 36 (S): C 177.882 177.882 176.850 1.032 RESID 36 (S): CA 61.621 61.621 61.953 -0.332 RESID 36 (S): CB 63.041 63.041 62.688 0.353 RESID 36 (S): H 8.409 8.409 8.220 0.189 RESID 37 (S): N 117.184 117.184 117.239 -0.055 RESID 37 (S): HA 4.351 4.351 4.069 0.282 RESID 37 (S): C 177.383 177.383 176.875 0.508 RESID 37 (S): CA 61.889 61.889 61.480 0.409 RESID 37 (S): CB 63.070 63.070 62.944 0.126 RESID 37 (S): H 8.018 8.018 7.833 0.185 RESID 38 (E): N 123.329 123.329 120.786 2.543 RESID 38 (E): HA 4.252 4.252 4.086 0.166 RESID 38 (E): C 175.840 175.840 179.108 -3.268 RESID 38 (E): CA 59.734 59.734 59.144 0.590 RESID 38 (E): CB 29.438 29.438 29.778 -0.340 RESID 38 (E): H 7.807 7.807 8.184 -0.377 RESID 39 (I): N 118.114 118.114 117.241 0.873 RESID 39 (I): HA 3.597 3.597 3.650 -0.053 RESID 39 (I): C 178.523 178.523 177.455 1.068 RESID 39 (I): CA 66.420 66.420 65.302 1.118 RESID 39 (I): CB 37.395 37.395 37.154 0.241 RESID 39 (I): H 8.243 8.243 8.464 -0.221 RESID 40 (N): N 118.640 118.640 118.127 0.513 RESID 40 (N): HA 4.521 4.521 4.326 0.195 RESID 40 (N): C 178.024 178.024 177.281 0.743 RESID 40 (N): CA 57.435 57.435 56.202 1.233 RESID 40 (N): CB 39.212 39.212 37.866 1.346 RESID 40 (N): H 8.324 8.324 8.111 0.213 RESID 41 (D): N 121.895 121.895 120.691 1.204 RESID 41 (D): HA 4.402 4.402 4.466 -0.064 RESID 41 (D): C 178.499 178.499 178.118 0.381 RESID 41 (D): CA 57.680 57.680 56.737 0.943 RESID 41 (D): CB 40.018 40.018 40.568 -0.550 RESID 41 (D): H 8.465 8.465 7.863 0.602 RESID 42 (I): N 122.044 122.044 120.495 1.549 RESID 42 (I): HA 4.238 4.238 4.093 0.145 RESID 42 (I): C 180.184 180.184 178.174 2.010 RESID 42 (I): CA 64.005 64.005 63.876 0.129 RESID 42 (I): CB 38.722 38.722 38.360 0.362 RESID 42 (I): H 8.071 8.071 7.683 0.388 RESID 43 (E): N 121.312 121.312 118.900 2.412 RESID 43 (E): HA 4.003 4.003 4.126 -0.123 RESID 43 (E): C 179.211 179.211 178.443 0.768 RESID 43 (E): CA 59.853 59.853 59.315 0.538 RESID 43 (E): CB 29.605 29.605 29.894 -0.289 RESID 43 (E): H 8.941 8.941 8.290 0.651 RESID 44 (T): N 107.881 107.881 111.351 -3.470 RESID 44 (T): HA 4.511 4.511 4.496 0.015 RESID 44 (T): C 175.911 175.911 176.221 -0.310 RESID 44 (T): CA 62.939 62.939 63.042 -0.103 RESID 44 (T): CB 70.591 70.591 69.543 1.048 RESID 44 (T): H 8.259 8.259 8.155 0.104 RESID 45 (G): N 109.679 109.679 110.274 -0.595 RESID 45 (G): C 174.796 174.796 174.487 0.309 RESID 45 (G): CA 45.861 45.861 45.927 -0.066 RESID 45 (G): H 7.828 7.828 8.192 -0.364 RESID 46 (T): N 116.423 116.423 112.092 4.331 RESID 46 (T): HA 4.239 4.239 4.009 0.230 RESID 46 (T): C 174.060 174.060 174.154 -0.094 RESID 46 (T): CA 64.711 64.711 62.939 1.772 RESID 46 (T): CB 68.841 68.841 67.188 1.653 RESID 46 (T): H 8.282 8.282 7.497 0.785 RESID 47 (K): N 119.717 119.717 121.090 -1.373 RESID 47 (K): HA 4.500 4.500 4.235 0.265 RESID 47 (K): C 173.917 173.917 176.047 -2.130 RESID 47 (K): CA 55.089 55.089 55.911 -0.822 RESID 47 (K): CB 35.769 35.769 33.001 2.768 RESID 47 (K): H 7.471 7.471 8.160 -0.689 RESID 48 (N): N 121.245 121.245 119.453 1.792 RESID 48 (N): HA 5.004 5.004 4.756 0.248 RESID 48 (N): C 174.368 174.368 173.552 0.816 RESID 48 (N): CA 52.933 52.933 53.157 -0.224 RESID 48 (N): CB 40.185 40.185 40.861 -0.675 RESID 48 (N): H 8.609 8.609 8.424 0.185 RESID 49 (V): N 118.914 118.914 120.618 -1.704 RESID 49 (V): HA 4.554 4.554 4.607 -0.053 RESID 49 (V): C 174.511 174.511 175.052 -0.541 RESID 49 (V): CA 60.134 60.134 60.632 -0.498 RESID 49 (V): CB 35.853 35.853 33.699 2.154 RESID 49 (V): H 8.157 8.157 8.338 -0.181 RESID 50 (D): N 121.965 121.965 120.242 1.723 RESID 50 (D): HA 4.675 4.675 4.576 0.099 RESID 50 (D): C 176.695 176.695 177.674 -0.979 RESID 50 (D): CA 54.310 54.310 55.068 -0.758 RESID 50 (D): CB 42.017 42.017 41.725 0.292 RESID 50 (D): H 8.345 8.345 8.365 -0.020 RESID 51 (G): N 109.036 109.036 107.028 2.008 RESID 51 (G): C 176.718 176.718 176.268 0.450 RESID 51 (G): CA 47.940 47.940 46.965 0.975 RESID 51 (G): H 8.924 8.924 8.636 0.288 RESID 52 (T): N 118.002 118.002 117.993 0.009 RESID 52 (T): HA 4.439 4.439 3.973 0.466 RESID 52 (T): C 176.576 176.576 176.734 -0.158 RESID 52 (T): CA 66.336 66.336 67.489 -1.153 RESID 52 (T): CB 68.508 68.508 68.520 -0.012 RESID 52 (T): H 8.402 8.402 8.133 0.269 RESID 53 (T): N 121.770 121.770 117.240 4.530 RESID 53 (T): HA 4.234 4.234 4.076 0.158 RESID 53 (T): C 175.721 175.721 176.154 -0.433 RESID 53 (T): CB 67.655 67.655 68.611 -0.956 RESID 53 (T): H 8.279 8.279 7.939 0.340 RESID 54 (Y): N 120.996 120.996 120.480 0.516 RESID 54 (Y): HA 3.938 3.938 4.039 -0.101 RESID 54 (Y): CA 61.926 61.926 61.938 -0.012 RESID 54 (Y): CB 38.198 38.198 37.935 0.263 RESID 54 (Y): H 8.338 8.338 7.921 0.417 RESID 55 (K): N 117.094 117.094 118.774 -1.680 RESID 55 (K): HA 3.929 3.929 3.971 -0.042 RESID 55 (K): C 179.828 179.828 178.819 1.009 RESID 55 (K): CA 59.596 59.596 59.245 0.351 RESID 55 (K): CB 32.312 32.312 32.132 0.180 RESID 55 (K): H 8.008 8.008 8.591 -0.583 RESID 56 (K): N 120.091 120.091 120.202 -0.111 RESID 56 (K): HA 4.087 4.087 4.005 0.082 RESID 56 (K): C 179.425 179.425 179.279 0.146 RESID 56 (K): CA 59.912 59.912 59.906 0.006 RESID 56 (K): CB 32.549 32.549 32.240 0.309 RESID 56 (K): H 7.973 7.973 8.202 -0.229 RESID 57 (L): N 121.220 121.220 118.884 2.336 RESID 57 (L): HA 3.934 3.934 4.322 -0.388 RESID 57 (L): C 178.451 178.451 179.276 -0.825 RESID 57 (L): CA 58.533 58.533 57.099 1.434 RESID 57 (L): CB 40.251 40.251 41.109 -0.858 RESID 57 (L): H 8.351 8.351 7.945 0.406 RESID 58 (V): N 119.598 119.598 120.615 -1.017 RESID 58 (V): HA 3.618 3.618 4.162 -0.544 RESID 58 (V): C 178.143 178.143 178.105 0.038 RESID 58 (V): CA 67.175 67.175 65.571 1.604 RESID 58 (V): CB 31.604 31.604 31.538 0.066 RESID 58 (V): H 8.168 8.168 8.652 -0.484 RESID 59 (T): N 116.109 116.109 116.861 -0.752 RESID 59 (T): HA 4.342 4.342 4.148 0.194 RESID 59 (T): C 176.908 176.908 176.824 0.084 RESID 59 (T): CA 67.089 67.089 65.297 1.792 RESID 59 (T): CB 69.008 69.008 68.637 0.371 RESID 59 (T): H 8.039 8.039 8.426 -0.387 RESID 60 (L): N 123.250 123.250 122.745 0.505 RESID 60 (L): HA 4.197 4.197 3.990 0.207 RESID 60 (L): C 177.739 177.739 178.194 -0.455 RESID 60 (L): CA 58.495 58.495 58.814 -0.319 RESID 60 (L): CB 42.383 42.383 41.006 1.377 RESID 60 (L): H 7.983 7.983 8.041 -0.058 RESID 61 (Y): N 120.339 120.339 118.430 1.909 RESID 61 (Y): HA 4.285 4.285 4.335 -0.050 RESID 61 (Y): C 177.478 177.478 178.114 -0.636 RESID 61 (Y): CA 61.429 61.429 60.919 0.510 RESID 61 (Y): CB 38.685 38.685 37.835 0.850 RESID 61 (Y): H 8.715 8.715 7.834 0.881 RESID 62 (D): N 119.058 119.058 120.171 -1.113 RESID 62 (D): HA 4.241 4.241 4.152 0.089 RESID 62 (D): C 178.428 178.428 177.787 0.641 RESID 62 (D): CA 57.563 57.563 56.543 1.020 RESID 62 (D): CB 40.185 40.185 40.578 -0.392 RESID 62 (D): H 8.509 8.509 7.724 0.785 RESID 63 (R): N 119.499 119.499 116.390 3.109 RESID 63 (R): HA 4.101 4.101 4.562 -0.461 RESID 63 (R): C 178.428 178.428 177.058 1.370 RESID 63 (R): CA 59.472 59.472 55.820 3.652 RESID 63 (R): CB 29.855 29.855 30.966 -1.111 RESID 63 (R): H 7.903 7.903 7.872 0.031 RESID 64 (F): N 116.539 116.539 123.076 -6.537 RESID 64 (F): HA 4.386 4.386 4.333 0.053 RESID 64 (F): C 177.336 177.336 176.866 0.470 RESID 64 (F): CA 60.517 60.517 62.040 -1.523 RESID 64 (F): CB 39.768 39.768 39.377 0.392 RESID 64 (F): H 8.026 8.026 8.849 -0.823 RESID 65 (R): N 118.054 118.054 118.104 -0.050 RESID 65 (R): HA 4.082 4.082 3.897 0.185 RESID 65 (R): C 176.742 176.742 177.761 -1.019 RESID 65 (R): CA 57.845 57.845 58.083 -0.238 RESID 65 (R): CB 30.438 30.438 30.034 0.404 RESID 65 (R): H 7.881 7.881 7.908 -0.027 RESID 66 (F): N 118.576 118.576 117.285 1.291 RESID 66 (F): HA 4.814 4.814 4.500 0.314 RESID 66 (F): C 175.793 175.793 177.345 -1.552 RESID 66 (F): CA 57.294 57.294 60.398 -3.104 RESID 66 (F): CB 39.601 39.601 39.426 0.175 RESID 66 (F): H 8.036 8.036 7.748 0.288 RESID 67 (E): N 121.344 121.344 116.654 4.690 RESID 67 (E): HA 4.331 4.331 4.506 -0.175 RESID 67 (E): C 175.199 175.199 176.601 -1.402 RESID 67 (E): CA 56.906 56.906 56.997 -0.091 RESID 67 (E): CB 30.271 30.271 31.904 -1.633 RESID 67 (E): H 8.102 8.102 8.026 0.076 N HA C CA CB H RESID 4 (M): 1.979 0.056 0.510 0.140 0.130 1.112 RESID 5 (R): 1.531 -0.129 1.495 0.887 -2.192 0.099 RESID 6 (M): -0.898 -0.159 1.117 2.806 0.396 0.017 RESID 7 (S): -2.444 0.295 0.097 -0.681 0.840 -0.015 RESID 8 (L): 2.300 0.396 1.538 0.182 2.517 -0.020 RESID 9 (I): 2.441 0.145 0.399 1.111 -0.294 0.361 RESID 10 (G): 5.438 ----- 0.675 0.814 ----- -0.048 RESID 11 (E): 0.535 0.270 1.373 1.231 0.023 0.123 RESID 12 (R): 2.241 0.247 0.289 -0.059 4.507 -0.277 RESID 13 (F): 2.352 0.760 -1.268 -0.094 2.906 0.539 RESID 14 (T): 1.263 1.047 -0.101 -4.436 2.251 0.868 RESID 15 (E): 5.087 -0.185 1.251 2.638 -0.356 0.840 RESID 16 (E): 0.843 -0.591 1.801 4.485 0.809 0.517 RESID 17 (E): -0.006 -0.398 0.711 1.512 0.406 -0.077 RESID 18 (Q): -1.134 -0.370 -0.088 1.319 1.275 0.065 RESID 19 (K): -3.838 -0.122 0.225 -2.517 0.565 0.260 RESID 20 (L): 1.601 -0.139 -0.238 1.590 1.617 -0.110 RESID 21 (L): -4.432 -0.207 -0.020 -2.129 1.123 -0.655 RESID 22 (L): -1.182 -0.163 -0.190 0.079 0.319 0.273 RESID 23 (N): -1.527 -0.074 -0.492 0.475 0.215 0.052 RESID 24 (I): 2.416 0.001 ----- 1.489 0.354 -0.210 RESID 25 (L): -0.495 -0.043 ----- 0.633 -4.704 0.242 RESID 26 (I): ----- 0.735 -0.893 -6.706 0.678 ----- RESID 27 (N): 3.730 0.173 1.685 -0.257 2.812 -0.048 RESID 28 (H): -8.282 -0.047 ----- -1.244 ----- 0.617 RESID 30 (Y): ----- 0.483 -0.006 -2.091 0.470 ----- RESID 31 (A): -1.455 -0.237 -0.672 1.794 0.265 -0.373 RESID 32 (I): -4.424 0.051 0.143 0.709 0.085 0.186 RESID 33 (E): 1.471 0.043 0.394 -0.199 -0.029 -0.386 RESID 34 (L): 1.396 0.448 ----- 0.279 0.321 0.663 RESID 35 (L): -1.050 0.230 -1.007 0.005 1.690 -0.193 RESID 36 (S): 0.146 0.094 1.032 -0.332 0.353 0.189 RESID 37 (S): -0.055 0.282 0.508 0.409 0.126 0.185 RESID 38 (E): 2.543 0.166 -3.268 0.590 -0.340 -0.377 RESID 39 (I): 0.873 -0.053 1.068 1.118 0.241 -0.221 RESID 40 (N): 0.513 0.195 0.743 1.233 1.346 0.213 RESID 41 (D): 1.204 -0.064 0.381 0.943 -0.550 0.602 RESID 42 (I): 1.549 0.145 2.010 0.129 0.362 0.388 RESID 43 (E): 2.412 -0.123 0.768 0.538 -0.289 0.651 RESID 44 (T): -3.470 0.015 -0.310 -0.103 1.048 0.104 RESID 45 (G): -0.595 ----- 0.309 -0.066 ----- -0.364 RESID 46 (T): 4.331 0.230 -0.094 1.772 1.653 0.785 RESID 47 (K): -1.373 0.265 -2.130 -0.822 2.768 -0.689 RESID 48 (N): 1.792 0.248 0.816 -0.224 -0.675 0.185 RESID 49 (V): -1.704 -0.053 -0.541 -0.498 2.154 -0.181 RESID 50 (D): 1.723 0.099 -0.979 -0.758 0.292 -0.020 RESID 51 (G): 2.008 ----- 0.450 0.975 ----- 0.288 RESID 52 (T): 0.009 0.466 -0.158 -1.153 -0.012 0.269 RESID 53 (T): 4.530 0.158 -0.433 ----- -0.956 0.340 RESID 54 (Y): 0.516 -0.101 ----- -0.012 0.263 0.417 RESID 55 (K): -1.680 -0.042 1.009 0.351 0.180 -0.583 RESID 56 (K): -0.111 0.082 0.146 0.006 0.309 -0.229 RESID 57 (L): 2.336 -0.388 -0.825 1.434 -0.858 0.406 RESID 58 (V): -1.017 -0.544 0.038 1.604 0.066 -0.484 RESID 59 (T): -0.752 0.194 0.084 1.792 0.371 -0.387 RESID 60 (L): 0.505 0.207 -0.455 -0.319 1.377 -0.058 RESID 61 (Y): 1.909 -0.050 -0.636 0.510 0.850 0.881 RESID 62 (D): -1.113 0.089 0.641 1.020 -0.392 0.785 RESID 63 (R): 3.109 -0.461 1.370 3.652 -1.111 0.031 RESID 64 (F): -6.537 0.053 0.470 -1.523 0.392 -0.823 RESID 65 (R): -0.050 0.185 -1.019 -0.238 0.404 -0.027 RESID 66 (F): 1.291 0.314 -1.552 -3.104 0.175 0.288 RESID 67 (E): 4.690 -0.175 -1.402 -0.091 -1.633 0.076 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 61 Average Difference: -0.410 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 66 Average Difference: -0.076 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 59 Average Difference: -0.141 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 63 Average Difference: -0.216 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 60 Average Difference: -0.431 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 61 Average Difference: -0.116 +/- 0.421 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.662 -0.055 RESID 3 (H): C 175.119 175.119 173.222 1.897 RESID 3 (H): CA 56.519 56.519 55.699 0.820 RESID 3 (H): CB 30.438 30.438 32.575 -2.138 RESID 4 (M): N 121.890 121.890 121.784 0.106 RESID 4 (M): HA 4.476 4.476 4.474 0.002 RESID 4 (M): C 175.983 175.983 175.118 0.865 RESID 4 (M): CA 56.072 56.072 55.633 0.439 RESID 4 (M): CB 32.937 32.937 33.003 -0.066 RESID 4 (M): H 8.432 8.432 7.927 0.505 RESID 5 (R): N 122.679 122.679 124.643 -1.964 RESID 5 (R): HA 4.366 4.366 4.570 -0.204 RESID 5 (R): C 176.386 176.386 175.096 1.290 RESID 5 (R): CA 56.685 56.685 55.799 0.886 RESID 5 (R): CB 30.854 30.854 33.104 -2.250 RESID 5 (R): H 8.480 8.480 8.370 0.110 RESID 6 (M): N 121.708 121.708 121.983 -0.275 RESID 6 (M): HA 4.510 4.510 4.645 -0.135 RESID 6 (M): C 176.339 176.339 176.120 0.219 RESID 6 (M): CA 56.095 56.095 54.252 1.843 RESID 6 (M): CB 32.854 32.854 32.430 0.424 RESID 6 (M): H 8.529 8.529 8.630 -0.101 RESID 7 (S): N 116.474 116.474 114.973 1.501 RESID 7 (S): HA 4.600 4.600 4.165 0.435 RESID 7 (S): C 174.629 174.629 173.609 1.020 RESID 7 (S): CA 58.595 58.595 61.021 -2.426 RESID 7 (S): CB 64.101 64.101 62.557 1.544 RESID 7 (S): H 8.351 8.351 8.377 -0.026 RESID 8 (L): N 123.790 123.790 117.269 6.521 RESID 8 (L): HA 4.441 4.441 4.940 -0.499 RESID 8 (L): C 178.072 178.072 176.080 1.992 RESID 8 (L): CA 55.504 55.504 53.599 1.905 RESID 8 (L): CB 42.156 42.156 42.663 -0.507 RESID 8 (L): H 8.416 8.416 7.850 0.566 RESID 9 (I): N 120.390 120.390 121.377 -0.987 RESID 9 (I): HA 4.042 4.042 3.918 0.124 RESID 9 (I): C 177.051 177.051 176.875 0.176 RESID 9 (I): CA 63.255 63.255 62.487 0.768 RESID 9 (I): CB 38.102 38.102 38.246 -0.144 RESID 9 (I): H 8.128 8.128 8.486 -0.358 RESID 10 (G): N 109.855 109.855 105.154 4.701 RESID 10 (G): C 174.748 174.748 174.468 0.280 RESID 10 (G): CA 46.080 46.080 45.226 0.854 RESID 10 (G): H 8.480 8.480 8.559 -0.079 RESID 11 (E): N 118.723 118.723 118.940 -0.217 RESID 11 (E): HA 4.279 4.279 4.458 -0.179 RESID 11 (E): C 176.742 176.742 175.981 0.761 RESID 11 (E): CA 56.762 56.762 56.301 0.461 RESID 11 (E): CB 30.188 30.188 31.586 -1.398 RESID 11 (E): H 7.888 7.888 8.080 -0.192 RESID 12 (R): N 118.996 118.996 116.305 2.691 RESID 12 (R): HA 4.291 4.291 4.227 0.064 RESID 12 (R): C 175.603 175.603 174.650 0.953 RESID 12 (R): CA 56.512 56.512 56.455 0.057 RESID 12 (R): CB 31.604 31.604 27.788 3.816 RESID 12 (R): H 7.888 7.888 8.515 -0.627 RESID 13 (F): N 118.509 118.509 120.277 -1.768 RESID 13 (F): HA 5.227 5.227 4.505 0.722 RESID 13 (F): C 176.790 176.790 176.797 -0.007 RESID 13 (F): CA 56.622 56.622 57.200 -0.578 RESID 13 (F): CB 41.655 41.655 39.107 2.548 RESID 13 (F): H 8.098 8.098 8.259 -0.161 RESID 14 (T): N 116.065 116.065 121.778 -5.713 RESID 14 (T): HA 4.963 4.963 3.675 1.288 RESID 14 (T): C 175.626 175.626 176.280 -0.654 RESID 14 (T): CA 61.214 61.214 65.722 -4.508 RESID 14 (T): CB 71.198 71.198 67.621 3.577 RESID 14 (T): H 9.560 9.560 8.360 1.200 RESID 15 (E): N 122.039 122.039 121.579 0.460 RESID 15 (E): HA 4.034 4.034 4.203 -0.169 RESID 15 (E): C 178.903 178.903 177.519 1.384 RESID 15 (E): CA 60.868 60.868 58.465 2.403 RESID 15 (E): CB 29.272 29.272 29.757 -0.485 RESID 15 (E): H 9.204 9.204 8.234 0.970 RESID 16 (E): N 118.330 118.330 116.367 1.963 RESID 16 (E): HA 4.053 4.053 4.796 -0.743 RESID 16 (E): C 179.496 179.496 176.985 2.511 RESID 16 (E): CA 59.928 59.928 55.145 4.783 RESID 16 (E): CB 29.772 29.772 29.465 0.307 RESID 16 (E): H 8.530 8.530 7.800 0.730 RESID 17 (E): N 120.584 120.584 120.294 0.290 RESID 17 (E): HA 3.866 3.866 4.156 -0.290 RESID 17 (E): C 178.333 178.333 177.677 0.656 RESID 17 (E): CA 59.844 59.844 58.567 1.277 RESID 17 (E): CB 29.772 29.772 29.296 0.476 RESID 17 (E): H 7.837 7.837 7.329 0.508 RESID 18 (Q): N 117.442 117.442 118.360 -0.918 RESID 18 (Q): HA 3.655 3.655 3.885 -0.230 RESID 18 (Q): C 177.716 177.716 177.973 -0.257 RESID 18 (Q): CA 60.178 60.178 58.481 1.697 RESID 18 (Q): CB 28.855 28.855 27.513 1.342 RESID 18 (Q): H 8.668 8.668 8.447 0.221 RESID 19 (K): N 117.910 117.910 121.923 -4.013 RESID 19 (K): HA 3.984 3.984 4.094 -0.110 RESID 19 (K): C 178.808 178.808 178.601 0.207 RESID 19 (K): CA 56.256 56.256 58.791 -2.535 RESID 19 (K): CB 32.132 32.132 31.576 0.556 RESID 19 (K): H 7.962 7.962 7.622 0.340 RESID 20 (L): N 120.585 120.585 119.655 0.930 RESID 20 (L): HA 4.135 4.135 4.256 -0.121 RESID 20 (L): C 179.282 179.282 179.084 0.198 RESID 20 (L): CA 58.595 58.595 56.856 1.739 RESID 20 (L): CB 42.184 42.184 40.385 1.800 RESID 20 (L): H 7.837 7.837 8.131 -0.294 RESID 21 (L): N 117.443 117.443 121.010 -3.567 RESID 21 (L): HA 3.831 3.831 3.968 -0.137 RESID 21 (L): C 178.594 178.594 178.582 0.012 RESID 21 (L): CA 56.298 56.298 58.200 -1.902 RESID 21 (L): CB 42.388 42.388 40.820 1.568 RESID 21 (L): H 7.916 7.916 8.245 -0.329 RESID 22 (L): N 118.607 118.607 120.261 -1.654 RESID 22 (L): HA 3.880 3.880 4.037 -0.157 RESID 22 (L): C 178.119 178.119 178.694 -0.575 RESID 22 (L): CA 58.181 58.181 58.101 0.080 RESID 22 (L): CB 41.948 41.948 40.883 1.065 RESID 22 (L): H 8.402 8.402 8.082 0.320 RESID 23 (N): N 116.295 116.295 116.970 -0.675 RESID 23 (N): HA 4.429 4.429 4.491 -0.062 RESID 23 (N): C 177.811 177.811 177.659 0.152 RESID 23 (N): CA 56.735 56.735 56.302 0.433 RESID 23 (N): CB 38.685 38.685 38.544 0.141 RESID 23 (N): H 8.203 8.203 8.184 0.019 RESID 24 (I): N 118.220 118.220 114.525 3.695 RESID 24 (I): HA 3.956 3.956 4.158 -0.202 RESID 24 (I): CA 64.896 64.896 62.637 2.259 RESID 24 (I): CB 38.326 38.326 38.299 0.027 RESID 24 (I): H 7.686 7.686 7.562 0.124 RESID 25 (L): N 119.933 119.933 120.957 -1.024 RESID 25 (L): HA 4.165 4.165 4.182 -0.017 RESID 25 (L): CA 57.264 57.264 56.775 0.489 RESID 25 (L): CB 38.198 38.198 42.767 -4.569 RESID 25 (L): H 8.036 8.036 7.670 0.366 RESID 26 (I): HA 4.859 4.859 4.033 0.826 RESID 26 (I): C 175.243 175.243 176.166 -0.923 RESID 26 (I): CA 53.902 53.902 60.615 -6.713 RESID 26 (I): CB 39.352 39.352 38.570 0.782 RESID 27 (N): N 120.911 120.911 117.003 3.908 RESID 27 (N): HA 4.658 4.658 4.515 0.143 RESID 27 (N): C 176.874 176.874 174.916 1.958 RESID 27 (N): CA 54.463 54.463 54.369 0.094 RESID 27 (N): CB 41.474 41.474 38.548 2.926 RESID 27 (N): H 8.299 8.299 8.425 -0.126 RESID 28 (H): N 109.473 109.473 114.675 -5.202 RESID 28 (H): HA 4.663 4.663 4.731 -0.068 RESID 28 (H): CA 54.408 54.408 54.254 0.154 RESID 28 (H): H 8.412 8.412 7.320 1.092 RESID 30 (Y): HA 4.762 4.762 4.662 0.100 RESID 30 (Y): C 176.813 176.813 175.745 1.068 RESID 30 (Y): CA 58.848 58.848 58.482 0.366 RESID 30 (Y): CB 39.268 39.268 40.142 -0.875 RESID 31 (A): N 121.635 121.635 122.397 -0.762 RESID 31 (A): HA 3.629 3.629 3.793 -0.164 RESID 31 (A): C 178.631 178.631 178.063 0.568 RESID 31 (A): CA 56.601 56.601 54.654 1.947 RESID 31 (A): CB 18.192 18.192 17.910 0.282 RESID 31 (A): H 7.979 7.979 8.762 -0.783 RESID 32 (I): N 114.598 114.598 117.998 -3.400 RESID 32 (I): HA 3.626 3.626 3.734 -0.108 RESID 32 (I): C 177.621 177.621 177.128 0.493 RESID 32 (I): CA 64.812 64.812 62.920 1.891 RESID 32 (I): CB 37.519 37.519 36.396 1.123 RESID 32 (I): H 7.775 7.775 8.208 -0.433 RESID 33 (E): N 121.947 121.947 119.916 2.031 RESID 33 (E): HA 4.056 4.056 3.988 0.068 RESID 33 (E): C 179.211 179.211 179.174 0.037 RESID 33 (E): CA 59.043 59.043 59.547 -0.504 RESID 33 (E): CB 29.022 29.022 28.680 0.342 RESID 33 (E): H 7.429 7.429 8.530 -1.101 RESID 34 (L): N 120.735 120.735 119.045 1.690 RESID 34 (L): HA 4.353 4.353 3.961 0.392 RESID 34 (L): CA 58.189 58.189 57.215 0.974 RESID 34 (L): CB 41.123 41.123 41.322 -0.199 RESID 34 (L): H 8.023 8.023 7.091 0.932 RESID 35 (L): N 119.128 119.128 120.585 -1.457 RESID 35 (L): HA 3.988 3.988 3.768 0.220 RESID 35 (L): C 177.882 177.882 178.921 -1.039 RESID 35 (L): CA 58.291 58.291 58.494 -0.203 RESID 35 (L): CB 42.945 42.945 41.063 1.882 RESID 35 (L): H 7.899 7.899 7.805 0.094 RESID 36 (S): N 113.151 113.151 113.486 -0.335 RESID 36 (S): HA 4.135 4.135 4.071 0.064 RESID 36 (S): C 177.882 177.882 176.993 0.889 RESID 36 (S): CA 61.621 61.621 61.815 -0.194 RESID 36 (S): CB 63.041 63.041 62.799 0.242 RESID 36 (S): H 8.409 8.409 8.337 0.072 RESID 37 (S): N 117.184 117.184 117.091 0.093 RESID 37 (S): HA 4.351 4.351 4.050 0.301 RESID 37 (S): C 177.383 177.383 176.539 0.844 RESID 37 (S): CA 61.889 61.889 61.474 0.415 RESID 37 (S): CB 63.070 63.070 62.880 0.190 RESID 37 (S): H 8.018 8.018 7.885 0.133 RESID 38 (E): N 123.329 123.329 121.167 2.162 RESID 38 (E): HA 4.252 4.252 4.082 0.170 RESID 38 (E): C 175.840 175.840 179.253 -3.413 RESID 38 (E): CA 59.734 59.734 59.463 0.271 RESID 38 (E): CB 29.438 29.438 29.721 -0.283 RESID 38 (E): H 7.807 7.807 8.133 -0.326 RESID 39 (I): N 118.114 118.114 116.545 1.569 RESID 39 (I): HA 3.597 3.597 3.672 -0.075 RESID 39 (I): C 178.523 178.523 177.605 0.918 RESID 39 (I): CA 66.420 66.420 65.211 1.209 RESID 39 (I): CB 37.395 37.395 37.218 0.177 RESID 39 (I): H 8.243 8.243 8.420 -0.177 RESID 40 (N): N 118.640 118.640 118.188 0.452 RESID 40 (N): HA 4.521 4.521 4.327 0.194 RESID 40 (N): C 178.024 178.024 177.270 0.754 RESID 40 (N): CA 57.435 57.435 56.182 1.253 RESID 40 (N): CB 39.212 39.212 37.920 1.292 RESID 40 (N): H 8.324 8.324 8.102 0.222 RESID 41 (D): N 121.895 121.895 120.646 1.249 RESID 41 (D): HA 4.402 4.402 4.473 -0.071 RESID 41 (D): C 178.499 178.499 178.044 0.455 RESID 41 (D): CA 57.680 57.680 56.720 0.960 RESID 41 (D): CB 40.018 40.018 40.594 -0.576 RESID 41 (D): H 8.465 8.465 7.879 0.586 RESID 42 (I): N 122.044 122.044 120.111 1.933 RESID 42 (I): HA 4.238 4.238 3.873 0.365 RESID 42 (I): C 180.184 180.184 177.963 2.221 RESID 42 (I): CA 64.005 64.005 63.896 0.109 RESID 42 (I): CB 38.722 38.722 38.275 0.447 RESID 42 (I): H 8.071 8.071 7.756 0.315 RESID 43 (E): N 121.312 121.312 119.152 2.160 RESID 43 (E): HA 4.003 4.003 4.079 -0.076 RESID 43 (E): C 179.211 179.211 178.354 0.857 RESID 43 (E): CA 59.853 59.853 59.384 0.469 RESID 43 (E): CB 29.605 29.605 29.890 -0.285 RESID 43 (E): H 8.941 8.941 8.246 0.695 RESID 44 (T): N 107.881 107.881 110.902 -3.021 RESID 44 (T): HA 4.511 4.511 4.512 -0.001 RESID 44 (T): C 175.911 175.911 176.203 -0.292 RESID 44 (T): CA 62.939 62.939 62.960 -0.021 RESID 44 (T): CB 70.591 70.591 69.585 1.006 RESID 44 (T): H 8.259 8.259 8.112 0.147 RESID 45 (G): N 109.679 109.679 109.894 -0.215 RESID 45 (G): C 174.796 174.796 174.510 0.286 RESID 45 (G): CA 45.861 45.861 45.838 0.023 RESID 45 (G): H 7.828 7.828 8.051 -0.223 RESID 46 (T): N 116.423 116.423 113.263 3.160 RESID 46 (T): HA 4.239 4.239 3.964 0.275 RESID 46 (T): C 174.060 174.060 174.364 -0.304 RESID 46 (T): CA 64.711 64.711 62.472 2.239 RESID 46 (T): CB 68.841 68.841 66.990 1.851 RESID 46 (T): H 8.282 8.282 7.534 0.748 RESID 47 (K): N 119.717 119.717 121.459 -1.742 RESID 47 (K): HA 4.500 4.500 4.149 0.351 RESID 47 (K): C 173.917 173.917 176.139 -2.222 RESID 47 (K): CA 55.089 55.089 56.453 -1.364 RESID 47 (K): CB 35.769 35.769 32.873 2.896 RESID 47 (K): H 7.471 7.471 7.942 -0.471 RESID 48 (N): N 121.245 121.245 120.015 1.230 RESID 48 (N): HA 5.004 5.004 4.864 0.140 RESID 48 (N): C 174.368 174.368 173.523 0.845 RESID 48 (N): CA 52.933 52.933 53.109 -0.176 RESID 48 (N): CB 40.185 40.185 39.818 0.367 RESID 48 (N): H 8.609 8.609 8.489 0.120 RESID 49 (V): N 118.914 118.914 122.395 -3.481 RESID 49 (V): HA 4.554 4.554 4.230 0.324 RESID 49 (V): C 174.511 174.511 174.726 -0.215 RESID 49 (V): CA 60.134 60.134 61.541 -1.407 RESID 49 (V): CB 35.853 35.853 34.214 1.639 RESID 49 (V): H 8.157 8.157 8.323 -0.166 RESID 50 (D): N 121.965 121.965 122.164 -0.199 RESID 50 (D): HA 4.675 4.675 4.656 0.019 RESID 50 (D): C 176.695 176.695 177.639 -0.944 RESID 50 (D): CA 54.310 54.310 54.205 0.106 RESID 50 (D): CB 42.017 42.017 42.216 -0.199 RESID 50 (D): H 8.345 8.345 8.409 -0.064 RESID 51 (G): N 109.036 109.036 106.669 2.367 RESID 51 (G): C 176.718 176.718 176.149 0.569 RESID 51 (G): CA 47.940 47.940 47.011 0.929 RESID 51 (G): H 8.924 8.924 8.505 0.419 RESID 52 (T): N 118.002 118.002 118.256 -0.254 RESID 52 (T): HA 4.439 4.439 3.898 0.541 RESID 52 (T): C 176.576 176.576 176.588 -0.012 RESID 52 (T): CA 66.336 66.336 67.499 -1.163 RESID 52 (T): CB 68.508 68.508 68.734 -0.226 RESID 52 (T): H 8.402 8.402 8.053 0.349 RESID 53 (T): N 121.770 121.770 116.418 5.352 RESID 53 (T): HA 4.234 4.234 4.153 0.081 RESID 53 (T): C 175.721 175.721 176.079 -0.358 RESID 53 (T): CB 67.655 67.655 68.670 -1.015 RESID 53 (T): H 8.279 8.279 7.987 0.292 RESID 54 (Y): N 120.996 120.996 120.703 0.293 RESID 54 (Y): HA 3.938 3.938 4.034 -0.096 RESID 54 (Y): CA 61.926 61.926 61.998 -0.072 RESID 54 (Y): CB 38.198 38.198 37.917 0.281 RESID 54 (Y): H 8.338 8.338 8.026 0.312 RESID 55 (K): N 117.094 117.094 118.722 -1.628 RESID 55 (K): HA 3.929 3.929 3.960 -0.031 RESID 55 (K): C 179.828 179.828 178.904 0.924 RESID 55 (K): CA 59.596 59.596 59.342 0.255 RESID 55 (K): CB 32.312 32.312 32.177 0.135 RESID 55 (K): H 8.008 8.008 8.537 -0.529 RESID 56 (K): N 120.091 120.091 119.480 0.611 RESID 56 (K): HA 4.087 4.087 4.027 0.060 RESID 56 (K): C 179.425 179.425 179.273 0.152 RESID 56 (K): CA 59.912 59.912 59.740 0.172 RESID 56 (K): CB 32.549 32.549 32.301 0.248 RESID 56 (K): H 7.973 7.973 8.200 -0.227 RESID 57 (L): N 121.220 121.220 117.567 3.653 RESID 57 (L): HA 3.934 3.934 4.413 -0.479 RESID 57 (L): C 178.451 178.451 178.603 -0.152 RESID 57 (L): CA 58.533 58.533 58.176 0.357 RESID 57 (L): CB 40.251 40.251 41.736 -1.484 RESID 57 (L): H 8.351 8.351 8.067 0.284 RESID 58 (V): N 119.598 119.598 120.017 -0.419 RESID 58 (V): HA 3.618 3.618 4.048 -0.430 RESID 58 (V): C 178.143 178.143 177.620 0.523 RESID 58 (V): CA 67.175 67.175 66.331 0.844 RESID 58 (V): CB 31.604 31.604 31.757 -0.153 RESID 58 (V): H 8.168 8.168 8.677 -0.509 RESID 59 (T): N 116.109 116.109 116.617 -0.508 RESID 59 (T): HA 4.342 4.342 4.118 0.224 RESID 59 (T): C 176.908 176.908 177.256 -0.348 RESID 59 (T): CA 67.089 67.089 66.209 0.880 RESID 59 (T): CB 69.008 69.008 68.755 0.253 RESID 59 (T): H 8.039 8.039 8.199 -0.160 RESID 60 (L): N 123.250 123.250 122.565 0.685 RESID 60 (L): HA 4.197 4.197 4.008 0.189 RESID 60 (L): C 177.739 177.739 178.354 -0.615 RESID 60 (L): CA 58.495 58.495 58.844 -0.349 RESID 60 (L): CB 42.383 42.383 40.849 1.534 RESID 60 (L): H 7.983 7.983 8.120 -0.137 RESID 61 (Y): N 120.339 120.339 118.528 1.811 RESID 61 (Y): HA 4.285 4.285 4.307 -0.022 RESID 61 (Y): C 177.478 177.478 177.991 -0.513 RESID 61 (Y): CA 61.429 61.429 60.876 0.553 RESID 61 (Y): CB 38.685 38.685 37.784 0.901 RESID 61 (Y): H 8.715 8.715 7.807 0.908 RESID 62 (D): N 119.058 119.058 120.317 -1.259 RESID 62 (D): HA 4.241 4.241 4.139 0.102 RESID 62 (D): C 178.428 178.428 177.892 0.536 RESID 62 (D): CA 57.563 57.563 56.776 0.787 RESID 62 (D): CB 40.185 40.185 40.630 -0.445 RESID 62 (D): H 8.509 8.509 7.775 0.734 RESID 63 (R): N 119.499 119.499 117.502 1.997 RESID 63 (R): HA 4.101 4.101 4.321 -0.220 RESID 63 (R): C 178.428 178.428 177.475 0.953 RESID 63 (R): CA 59.472 59.472 57.927 1.545 RESID 63 (R): CB 29.855 29.855 31.542 -1.687 RESID 63 (R): H 7.903 7.903 7.758 0.145 RESID 64 (F): N 116.539 116.539 122.124 -5.585 RESID 64 (F): HA 4.386 4.386 4.522 -0.136 RESID 64 (F): C 177.336 177.336 177.069 0.267 RESID 64 (F): CA 60.517 60.517 61.348 -0.831 RESID 64 (F): CB 39.768 39.768 39.427 0.341 RESID 64 (F): H 8.026 8.026 8.951 -0.925 RESID 65 (R): N 118.054 118.054 117.724 0.330 RESID 65 (R): HA 4.082 4.082 4.036 0.046 RESID 65 (R): C 176.742 176.742 177.837 -1.095 RESID 65 (R): CA 57.845 57.845 57.956 -0.111 RESID 65 (R): CB 30.438 30.438 30.189 0.249 RESID 65 (R): H 7.881 7.881 7.978 -0.097 RESID 66 (F): N 118.576 118.576 117.813 0.763 RESID 66 (F): HA 4.814 4.814 4.494 0.320 RESID 66 (F): C 175.793 175.793 177.413 -1.620 RESID 66 (F): CA 57.294 57.294 60.507 -3.213 RESID 66 (F): CB 39.601 39.601 39.406 0.195 RESID 66 (F): H 8.036 8.036 7.795 0.241 RESID 67 (E): N 121.344 121.344 117.942 3.402 RESID 67 (E): HA 4.331 4.331 4.403 -0.072 RESID 67 (E): C 175.199 175.199 176.934 -1.735 RESID 67 (E): CA 56.906 56.906 56.818 0.088 RESID 67 (E): CB 30.271 30.271 30.550 -0.279 RESID 67 (E): H 8.102 8.102 7.983 0.119 N HA C CA CB H RESID 4 (M): 0.106 0.002 0.865 0.439 -0.066 0.505 RESID 5 (R): -1.964 -0.204 1.290 0.886 -2.250 0.110 RESID 6 (M): -0.275 -0.135 0.219 1.843 0.424 -0.101 RESID 7 (S): 1.501 0.435 1.020 -2.426 1.544 -0.026 RESID 8 (L): 6.521 -0.499 1.992 1.905 -0.507 0.566 RESID 9 (I): -0.987 0.124 0.176 0.768 -0.144 -0.358 RESID 10 (G): 4.701 ----- 0.280 0.854 ----- -0.079 RESID 11 (E): -0.217 -0.179 0.761 0.461 -1.398 -0.192 RESID 12 (R): 2.691 0.064 0.953 0.057 3.816 -0.627 RESID 13 (F): -1.768 0.722 -0.007 -0.578 2.548 -0.161 RESID 14 (T): -5.713 1.288 -0.654 -4.508 3.577 1.200 RESID 15 (E): 0.460 -0.169 1.384 2.403 -0.485 0.970 RESID 16 (E): 1.963 -0.743 2.511 4.783 0.307 0.730 RESID 17 (E): 0.290 -0.290 0.656 1.277 0.476 0.508 RESID 18 (Q): -0.918 -0.230 -0.257 1.697 1.342 0.221 RESID 19 (K): -4.013 -0.110 0.207 -2.535 0.556 0.340 RESID 20 (L): 0.930 -0.121 0.198 1.739 1.800 -0.294 RESID 21 (L): -3.567 -0.137 0.012 -1.902 1.568 -0.329 RESID 22 (L): -1.654 -0.157 -0.575 0.080 1.065 0.320 RESID 23 (N): -0.675 -0.062 0.152 0.433 0.141 0.019 RESID 24 (I): 3.695 -0.202 ----- 2.259 0.027 0.124 RESID 25 (L): -1.024 -0.017 ----- 0.489 -4.569 0.366 RESID 26 (I): ----- 0.826 -0.923 -6.713 0.782 ----- RESID 27 (N): 3.908 0.143 1.958 0.094 2.926 -0.126 RESID 28 (H): -5.202 -0.068 ----- 0.154 ----- 1.092 RESID 30 (Y): ----- 0.100 1.068 0.366 -0.875 ----- RESID 31 (A): -0.762 -0.164 0.568 1.947 0.282 -0.783 RESID 32 (I): -3.400 -0.108 0.493 1.891 1.123 -0.433 RESID 33 (E): 2.031 0.068 0.037 -0.504 0.342 -1.101 RESID 34 (L): 1.690 0.392 ----- 0.974 -0.199 0.932 RESID 35 (L): -1.457 0.220 -1.039 -0.203 1.882 0.094 RESID 36 (S): -0.335 0.064 0.889 -0.194 0.242 0.072 RESID 37 (S): 0.093 0.301 0.844 0.415 0.190 0.133 RESID 38 (E): 2.162 0.170 -3.413 0.271 -0.283 -0.326 RESID 39 (I): 1.569 -0.075 0.918 1.209 0.177 -0.177 RESID 40 (N): 0.452 0.194 0.754 1.253 1.292 0.222 RESID 41 (D): 1.249 -0.071 0.455 0.960 -0.576 0.586 RESID 42 (I): 1.933 0.365 2.221 0.109 0.447 0.315 RESID 43 (E): 2.160 -0.076 0.857 0.469 -0.285 0.695 RESID 44 (T): -3.021 -0.001 -0.292 -0.021 1.006 0.147 RESID 45 (G): -0.215 ----- 0.286 0.023 ----- -0.223 RESID 46 (T): 3.160 0.275 -0.304 2.239 1.851 0.748 RESID 47 (K): -1.742 0.351 -2.222 -1.364 2.896 -0.471 RESID 48 (N): 1.230 0.140 0.845 -0.176 0.367 0.120 RESID 49 (V): -3.481 0.324 -0.215 -1.407 1.639 -0.166 RESID 50 (D): -0.199 0.019 -0.944 0.106 -0.199 -0.064 RESID 51 (G): 2.367 ----- 0.569 0.929 ----- 0.419 RESID 52 (T): -0.254 0.541 -0.012 -1.163 -0.226 0.349 RESID 53 (T): 5.352 0.081 -0.358 ----- -1.015 0.292 RESID 54 (Y): 0.293 -0.096 ----- -0.072 0.281 0.312 RESID 55 (K): -1.628 -0.031 0.924 0.255 0.135 -0.529 RESID 56 (K): 0.611 0.060 0.152 0.172 0.248 -0.227 RESID 57 (L): 3.653 -0.479 -0.152 0.357 -1.484 0.284 RESID 58 (V): -0.419 -0.430 0.523 0.844 -0.153 -0.509 RESID 59 (T): -0.508 0.224 -0.348 0.880 0.253 -0.160 RESID 60 (L): 0.685 0.189 -0.615 -0.349 1.534 -0.137 RESID 61 (Y): 1.811 -0.022 -0.513 0.553 0.901 0.908 RESID 62 (D): -1.259 0.102 0.536 0.787 -0.445 0.734 RESID 63 (R): 1.997 -0.220 0.953 1.545 -1.687 0.145 RESID 64 (F): -5.585 -0.136 0.267 -0.831 0.341 -0.925 RESID 65 (R): 0.330 0.046 -1.095 -0.111 0.249 -0.097 RESID 66 (F): 0.763 0.320 -1.620 -3.213 0.195 0.241 RESID 67 (E): 3.402 -0.072 -1.735 0.088 -0.279 0.119 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 61 Average Difference: -0.222 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 66 Average Difference: -0.059 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 59 Average Difference: -0.227 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.663 ppm Count: 63 Average Difference: -0.219 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 60 Average Difference: -0.359 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 61 Average Difference: -0.104 +/- 0.482 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.773 -0.166 RESID 3 (H): C 175.119 175.119 174.175 0.944 RESID 3 (H): CA 56.519 56.519 55.477 1.042 RESID 3 (H): CB 30.438 30.438 31.703 -1.265 RESID 4 (M): N 121.890 121.890 121.437 0.453 RESID 4 (M): HA 4.476 4.476 4.782 -0.306 RESID 4 (M): C 175.983 175.983 174.767 1.216 RESID 4 (M): CA 56.072 56.072 53.768 2.304 RESID 4 (M): CB 32.937 32.937 35.191 -2.254 RESID 4 (M): H 8.432 8.432 8.593 -0.161 RESID 5 (R): N 122.679 122.679 120.424 2.255 RESID 5 (R): HA 4.366 4.366 4.621 -0.255 RESID 5 (R): C 176.386 176.386 175.027 1.359 RESID 5 (R): CA 56.685 56.685 55.514 1.171 RESID 5 (R): CB 30.854 30.854 32.951 -2.097 RESID 5 (R): H 8.480 8.480 8.388 0.092 RESID 6 (M): N 121.708 121.708 122.290 -0.582 RESID 6 (M): HA 4.510 4.510 4.682 -0.172 RESID 6 (M): C 176.339 176.339 175.183 1.156 RESID 6 (M): CA 56.095 56.095 53.593 2.502 RESID 6 (M): CB 32.854 32.854 32.689 0.165 RESID 6 (M): H 8.529 8.529 8.521 0.008 RESID 7 (S): N 116.474 116.474 118.565 -2.091 RESID 7 (S): HA 4.600 4.600 4.481 0.119 RESID 7 (S): C 174.629 174.629 174.069 0.560 RESID 7 (S): CA 58.595 58.595 58.961 -0.366 RESID 7 (S): CB 64.101 64.101 63.332 0.769 RESID 7 (S): H 8.351 8.351 8.413 -0.062 RESID 8 (L): N 123.790 123.790 126.811 -3.021 RESID 8 (L): HA 4.441 4.441 4.830 -0.389 RESID 8 (L): C 178.072 178.072 176.219 1.853 RESID 8 (L): CA 55.504 55.504 53.838 1.666 RESID 8 (L): CB 42.156 42.156 44.590 -2.434 RESID 8 (L): H 8.416 8.416 8.009 0.407 RESID 9 (I): N 120.390 120.390 120.043 0.347 RESID 9 (I): HA 4.042 4.042 4.061 -0.019 RESID 9 (I): C 177.051 177.051 176.842 0.209 RESID 9 (I): CA 63.255 63.255 61.989 1.266 RESID 9 (I): CB 38.102 38.102 38.533 -0.431 RESID 9 (I): H 8.128 8.128 8.675 -0.547 RESID 10 (G): N 109.855 109.855 105.531 4.324 RESID 10 (G): C 174.748 174.748 173.983 0.765 RESID 10 (G): CA 46.080 46.080 45.617 0.463 RESID 10 (G): H 8.480 8.480 8.592 -0.112 RESID 11 (E): N 118.723 118.723 117.782 0.941 RESID 11 (E): HA 4.279 4.279 4.534 -0.255 RESID 11 (E): C 176.742 176.742 175.648 1.094 RESID 11 (E): CA 56.762 56.762 55.887 0.875 RESID 11 (E): CB 30.188 30.188 31.099 -0.911 RESID 11 (E): H 7.888 7.888 7.816 0.072 RESID 12 (R): N 118.996 118.996 117.809 1.187 RESID 12 (R): HA 4.291 4.291 3.971 0.320 RESID 12 (R): C 175.603 175.603 174.719 0.884 RESID 12 (R): CA 56.512 56.512 56.948 -0.436 RESID 12 (R): CB 31.604 31.604 27.141 4.463 RESID 12 (R): H 7.888 7.888 8.393 -0.505 RESID 13 (F): N 118.509 118.509 112.841 5.668 RESID 13 (F): HA 5.227 5.227 4.940 0.287 RESID 13 (F): C 176.790 176.790 176.985 -0.195 RESID 13 (F): CA 56.622 56.622 54.757 1.865 RESID 13 (F): CB 41.655 41.655 41.152 0.503 RESID 13 (F): H 8.098 8.098 7.194 0.904 RESID 14 (T): N 116.065 116.065 116.455 -0.390 RESID 14 (T): HA 4.963 4.963 3.861 1.102 RESID 14 (T): C 175.626 175.626 176.315 -0.689 RESID 14 (T): CA 61.214 61.214 66.123 -4.909 RESID 14 (T): CB 71.198 71.198 68.743 2.455 RESID 14 (T): H 9.560 9.560 8.997 0.563 RESID 15 (E): N 122.039 122.039 121.818 0.221 RESID 15 (E): HA 4.034 4.034 4.224 -0.190 RESID 15 (E): C 178.903 178.903 177.629 1.274 RESID 15 (E): CA 60.868 60.868 58.248 2.620 RESID 15 (E): CB 29.272 29.272 29.759 -0.487 RESID 15 (E): H 9.204 9.204 8.626 0.578 RESID 16 (E): N 118.330 118.330 116.355 1.975 RESID 16 (E): HA 4.053 4.053 4.794 -0.741 RESID 16 (E): C 179.496 179.496 176.824 2.672 RESID 16 (E): CA 59.928 59.928 55.253 4.675 RESID 16 (E): CB 29.772 29.772 29.509 0.263 RESID 16 (E): H 8.530 8.530 8.242 0.288 RESID 17 (E): N 120.584 120.584 121.131 -0.547 RESID 17 (E): HA 3.866 3.866 4.198 -0.332 RESID 17 (E): C 178.333 178.333 177.959 0.374 RESID 17 (E): CA 59.844 59.844 58.851 0.993 RESID 17 (E): CB 29.772 29.772 29.609 0.163 RESID 17 (E): H 7.837 7.837 7.536 0.301 RESID 18 (Q): N 117.442 117.442 118.401 -0.959 RESID 18 (Q): HA 3.655 3.655 4.014 -0.359 RESID 18 (Q): C 177.716 177.716 177.888 -0.172 RESID 18 (Q): CA 60.178 60.178 58.559 1.619 RESID 18 (Q): CB 28.855 28.855 27.513 1.342 RESID 18 (Q): H 8.668 8.668 8.535 0.133 RESID 19 (K): N 117.910 117.910 122.013 -4.103 RESID 19 (K): HA 3.984 3.984 4.061 -0.077 RESID 19 (K): C 178.808 178.808 178.701 0.107 RESID 19 (K): CA 56.256 56.256 58.833 -2.577 RESID 19 (K): CB 32.132 32.132 31.544 0.588 RESID 19 (K): H 7.962 7.962 7.440 0.522 RESID 20 (L): N 120.585 120.585 118.830 1.755 RESID 20 (L): HA 4.135 4.135 4.279 -0.144 RESID 20 (L): C 179.282 179.282 179.472 -0.190 RESID 20 (L): CA 58.595 58.595 57.061 1.534 RESID 20 (L): CB 42.184 42.184 40.553 1.631 RESID 20 (L): H 7.837 7.837 7.989 -0.152 RESID 21 (L): N 117.443 117.443 121.885 -4.442 RESID 21 (L): HA 3.831 3.831 4.010 -0.179 RESID 21 (L): C 178.594 178.594 178.331 0.263 RESID 21 (L): CA 56.298 56.298 58.495 -2.197 RESID 21 (L): CB 42.388 42.388 41.418 0.970 RESID 21 (L): H 7.916 7.916 8.494 -0.578 RESID 22 (L): N 118.607 118.607 119.464 -0.857 RESID 22 (L): HA 3.880 3.880 3.888 -0.008 RESID 22 (L): C 178.119 178.119 178.321 -0.202 RESID 22 (L): CA 58.181 58.181 58.222 -0.041 RESID 22 (L): CB 41.948 41.948 41.804 0.144 RESID 22 (L): H 8.402 8.402 8.196 0.206 RESID 23 (N): N 116.295 116.295 118.001 -1.706 RESID 23 (N): HA 4.429 4.429 4.483 -0.054 RESID 23 (N): C 177.811 177.811 178.465 -0.654 RESID 23 (N): CA 56.735 56.735 56.309 0.426 RESID 23 (N): CB 38.685 38.685 38.468 0.217 RESID 23 (N): H 8.203 8.203 8.111 0.092 RESID 24 (I): N 118.220 118.220 115.969 2.251 RESID 24 (I): HA 3.956 3.956 3.958 -0.002 RESID 24 (I): CA 64.896 64.896 63.514 1.382 RESID 24 (I): CB 38.326 38.326 37.974 0.352 RESID 24 (I): H 7.686 7.686 8.202 -0.516 RESID 25 (L): N 119.933 119.933 120.326 -0.393 RESID 25 (L): HA 4.165 4.165 4.184 -0.019 RESID 25 (L): CA 57.264 57.264 56.284 0.980 RESID 25 (L): CB 38.198 38.198 42.867 -4.669 RESID 25 (L): H 8.036 8.036 7.693 0.343 RESID 26 (I): HA 4.859 4.859 4.074 0.785 RESID 26 (I): C 175.243 175.243 175.943 -0.700 RESID 26 (I): CA 53.902 53.902 60.804 -6.902 RESID 26 (I): CB 39.352 39.352 38.650 0.702 RESID 27 (N): N 120.911 120.911 116.865 4.046 RESID 27 (N): HA 4.658 4.658 4.356 0.302 RESID 27 (N): C 176.874 176.874 175.034 1.840 RESID 27 (N): CA 54.463 54.463 54.547 -0.084 RESID 27 (N): CB 41.474 41.474 38.570 2.904 RESID 27 (N): H 8.299 8.299 8.387 -0.088 RESID 28 (H): N 109.473 109.473 116.789 -7.316 RESID 28 (H): HA 4.663 4.663 4.723 -0.060 RESID 28 (H): CA 54.408 54.408 55.025 -0.617 RESID 28 (H): H 8.412 8.412 7.856 0.556 RESID 30 (Y): HA 4.762 4.762 4.108 0.654 RESID 30 (Y): C 176.813 176.813 176.311 0.502 RESID 30 (Y): CA 58.848 58.848 61.334 -2.486 RESID 30 (Y): CB 39.268 39.268 38.488 0.780 RESID 31 (A): N 121.635 121.635 122.016 -0.381 RESID 31 (A): HA 3.629 3.629 3.823 -0.194 RESID 31 (A): C 178.631 178.631 178.847 -0.216 RESID 31 (A): CA 56.601 56.601 54.939 1.662 RESID 31 (A): CB 18.192 18.192 18.309 -0.117 RESID 31 (A): H 7.979 7.979 8.250 -0.271 RESID 32 (I): N 114.598 114.598 117.767 -3.169 RESID 32 (I): HA 3.626 3.626 3.625 0.001 RESID 32 (I): C 177.621 177.621 177.518 0.103 RESID 32 (I): CA 64.812 64.812 63.044 1.768 RESID 32 (I): CB 37.519 37.519 36.677 0.842 RESID 32 (I): H 7.775 7.775 7.728 0.047 RESID 33 (E): N 121.947 121.947 120.980 0.967 RESID 33 (E): HA 4.056 4.056 3.921 0.135 RESID 33 (E): C 179.211 179.211 179.157 0.054 RESID 33 (E): CA 59.043 59.043 59.648 -0.605 RESID 33 (E): CB 29.022 29.022 29.237 -0.215 RESID 33 (E): H 7.429 7.429 7.405 0.024 RESID 34 (L): N 120.735 120.735 119.289 1.446 RESID 34 (L): HA 4.353 4.353 3.960 0.393 RESID 34 (L): CA 58.189 58.189 57.563 0.625 RESID 34 (L): CB 41.123 41.123 40.747 0.376 RESID 34 (L): H 8.023 8.023 7.302 0.721 RESID 35 (L): N 119.128 119.128 120.883 -1.755 RESID 35 (L): HA 3.988 3.988 3.806 0.182 RESID 35 (L): C 177.882 177.882 178.841 -0.959 RESID 35 (L): CA 58.291 58.291 58.817 -0.526 RESID 35 (L): CB 42.945 42.945 40.886 2.059 RESID 35 (L): H 7.899 7.899 7.976 -0.077 RESID 36 (S): N 113.151 113.151 113.633 -0.482 RESID 36 (S): HA 4.135 4.135 4.085 0.050 RESID 36 (S): C 177.882 177.882 177.019 0.863 RESID 36 (S): CA 61.621 61.621 61.631 -0.010 RESID 36 (S): CB 63.041 63.041 62.783 0.258 RESID 36 (S): H 8.409 8.409 8.059 0.350 RESID 37 (S): N 117.184 117.184 117.169 0.015 RESID 37 (S): HA 4.351 4.351 4.093 0.258 RESID 37 (S): C 177.383 177.383 176.729 0.654 RESID 37 (S): CA 61.889 61.889 61.513 0.376 RESID 37 (S): CB 63.070 63.070 62.849 0.221 RESID 37 (S): H 8.018 8.018 7.834 0.184 RESID 38 (E): N 123.329 123.329 121.520 1.809 RESID 38 (E): HA 4.252 4.252 4.031 0.221 RESID 38 (E): C 175.840 175.840 179.235 -3.395 RESID 38 (E): CA 59.734 59.734 59.247 0.487 RESID 38 (E): CB 29.438 29.438 29.622 -0.184 RESID 38 (E): H 7.807 7.807 8.110 -0.303 RESID 39 (I): N 118.114 118.114 116.850 1.264 RESID 39 (I): HA 3.597 3.597 3.637 -0.040 RESID 39 (I): C 178.523 178.523 177.525 0.998 RESID 39 (I): CA 66.420 66.420 65.022 1.398 RESID 39 (I): CB 37.395 37.395 37.231 0.164 RESID 39 (I): H 8.243 8.243 8.287 -0.044 RESID 40 (N): N 118.640 118.640 118.210 0.430 RESID 40 (N): HA 4.521 4.521 4.329 0.192 RESID 40 (N): C 178.024 178.024 177.276 0.748 RESID 40 (N): CA 57.435 57.435 56.126 1.309 RESID 40 (N): CB 39.212 39.212 37.804 1.408 RESID 40 (N): H 8.324 8.324 8.072 0.252 RESID 41 (D): N 121.895 121.895 121.063 0.832 RESID 41 (D): HA 4.402 4.402 4.391 0.011 RESID 41 (D): C 178.499 178.499 178.111 0.388 RESID 41 (D): CA 57.680 57.680 56.974 0.706 RESID 41 (D): CB 40.018 40.018 40.501 -0.483 RESID 41 (D): H 8.465 8.465 7.855 0.610 RESID 42 (I): N 122.044 122.044 119.584 2.460 RESID 42 (I): HA 4.238 4.238 3.742 0.496 RESID 42 (I): C 180.184 180.184 178.068 2.116 RESID 42 (I): CA 64.005 64.005 64.397 -0.392 RESID 42 (I): CB 38.722 38.722 38.156 0.567 RESID 42 (I): H 8.071 8.071 7.583 0.488 RESID 43 (E): N 121.312 121.312 118.279 3.033 RESID 43 (E): HA 4.003 4.003 4.105 -0.102 RESID 43 (E): C 179.211 179.211 178.412 0.799 RESID 43 (E): CA 59.853 59.853 59.175 0.678 RESID 43 (E): CB 29.605 29.605 29.973 -0.368 RESID 43 (E): H 8.941 8.941 8.106 0.835 RESID 44 (T): N 107.881 107.881 110.855 -2.974 RESID 44 (T): HA 4.511 4.511 4.428 0.083 RESID 44 (T): C 175.911 175.911 176.044 -0.133 RESID 44 (T): CA 62.939 62.939 62.576 0.363 RESID 44 (T): CB 70.591 70.591 69.778 0.813 RESID 44 (T): H 8.259 8.259 8.138 0.121 RESID 45 (G): N 109.679 109.679 111.022 -1.343 RESID 45 (G): C 174.796 174.796 174.343 0.453 RESID 45 (G): CA 45.861 45.861 45.427 0.434 RESID 45 (G): H 7.828 7.828 8.132 -0.304 RESID 46 (T): N 116.423 116.423 110.382 6.041 RESID 46 (T): HA 4.239 4.239 3.809 0.430 RESID 46 (T): C 174.060 174.060 175.153 -1.093 RESID 46 (T): CA 64.711 64.711 62.573 2.138 RESID 46 (T): CB 68.841 68.841 66.800 2.041 RESID 46 (T): H 8.282 8.282 7.465 0.817 RESID 47 (K): N 119.717 119.717 122.343 -2.626 RESID 47 (K): HA 4.500 4.500 3.784 0.716 RESID 47 (K): C 173.917 173.917 177.602 -3.685 RESID 47 (K): CA 55.089 55.089 57.924 -2.835 RESID 47 (K): CB 35.769 35.769 32.117 3.652 RESID 47 (K): H 7.471 7.471 8.368 -0.897 RESID 48 (N): N 121.245 121.245 115.967 5.278 RESID 48 (N): HA 5.004 5.004 4.433 0.571 RESID 48 (N): C 174.368 174.368 174.270 0.098 RESID 48 (N): CA 52.933 52.933 53.770 -0.837 RESID 48 (N): CB 40.185 40.185 37.837 2.348 RESID 48 (N): H 8.609 8.609 8.501 0.108 RESID 49 (V): N 118.914 118.914 118.081 0.833 RESID 49 (V): HA 4.554 4.554 4.453 0.101 RESID 49 (V): C 174.511 174.511 174.823 -0.312 RESID 49 (V): CA 60.134 60.134 60.727 -0.593 RESID 49 (V): CB 35.853 35.853 33.788 2.065 RESID 49 (V): H 8.157 8.157 7.633 0.524 RESID 50 (D): N 121.965 121.965 123.685 -1.720 RESID 50 (D): HA 4.675 4.675 4.653 0.022 RESID 50 (D): C 176.695 176.695 177.921 -1.226 RESID 50 (D): CA 54.310 54.310 54.240 0.070 RESID 50 (D): CB 42.017 42.017 42.011 0.006 RESID 50 (D): H 8.345 8.345 8.433 -0.088 RESID 51 (G): N 109.036 109.036 106.642 2.394 RESID 51 (G): C 176.718 176.718 176.070 0.648 RESID 51 (G): CA 47.940 47.940 47.108 0.831 RESID 51 (G): H 8.924 8.924 8.549 0.375 RESID 52 (T): N 118.002 118.002 118.199 -0.197 RESID 52 (T): HA 4.439 4.439 3.914 0.525 RESID 52 (T): C 176.576 176.576 176.467 0.109 RESID 52 (T): CA 66.336 66.336 67.977 -1.641 RESID 52 (T): CB 68.508 68.508 68.554 -0.046 RESID 52 (T): H 8.402 8.402 8.037 0.365 RESID 53 (T): N 121.770 121.770 116.820 4.950 RESID 53 (T): HA 4.234 4.234 4.135 0.099 RESID 53 (T): C 175.721 175.721 176.274 -0.553 RESID 53 (T): CB 67.655 67.655 68.620 -0.965 RESID 53 (T): H 8.279 8.279 7.759 0.520 RESID 54 (Y): N 120.996 120.996 120.936 0.060 RESID 54 (Y): HA 3.938 3.938 4.065 -0.127 RESID 54 (Y): CA 61.926 61.926 62.011 -0.085 RESID 54 (Y): CB 38.198 38.198 37.969 0.229 RESID 54 (Y): H 8.338 8.338 8.056 0.282 RESID 55 (K): N 117.094 117.094 118.832 -1.738 RESID 55 (K): HA 3.929 3.929 3.994 -0.065 RESID 55 (K): C 179.828 179.828 178.872 0.956 RESID 55 (K): CA 59.596 59.596 59.269 0.327 RESID 55 (K): CB 32.312 32.312 32.135 0.177 RESID 55 (K): H 8.008 8.008 8.553 -0.545 RESID 56 (K): N 120.091 120.091 120.048 0.043 RESID 56 (K): HA 4.087 4.087 4.000 0.087 RESID 56 (K): C 179.425 179.425 179.107 0.318 RESID 56 (K): CA 59.912 59.912 59.733 0.179 RESID 56 (K): CB 32.549 32.549 32.175 0.374 RESID 56 (K): H 7.973 7.973 8.154 -0.181 RESID 57 (L): N 121.220 121.220 119.956 1.264 RESID 57 (L): HA 3.934 3.934 4.178 -0.244 RESID 57 (L): C 178.451 178.451 178.540 -0.089 RESID 57 (L): CA 58.533 58.533 57.761 0.772 RESID 57 (L): CB 40.251 40.251 42.179 -1.928 RESID 57 (L): H 8.351 8.351 8.116 0.235 RESID 58 (V): N 119.598 119.598 118.479 1.119 RESID 58 (V): HA 3.618 3.618 4.164 -0.546 RESID 58 (V): C 178.143 178.143 178.022 0.121 RESID 58 (V): CA 67.175 67.175 65.344 1.831 RESID 58 (V): CB 31.604 31.604 31.456 0.148 RESID 58 (V): H 8.168 8.168 8.667 -0.499 RESID 59 (T): N 116.109 116.109 116.980 -0.871 RESID 59 (T): HA 4.342 4.342 4.134 0.208 RESID 59 (T): C 176.908 176.908 176.875 0.033 RESID 59 (T): CA 67.089 67.089 65.490 1.599 RESID 59 (T): CB 69.008 69.008 68.670 0.338 RESID 59 (T): H 8.039 8.039 8.457 -0.418 RESID 60 (L): N 123.250 123.250 122.900 0.350 RESID 60 (L): HA 4.197 4.197 4.014 0.183 RESID 60 (L): C 177.739 177.739 178.223 -0.484 RESID 60 (L): CA 58.495 58.495 58.688 -0.193 RESID 60 (L): CB 42.383 42.383 41.012 1.371 RESID 60 (L): H 7.983 7.983 8.044 -0.061 RESID 61 (Y): N 120.339 120.339 118.662 1.677 RESID 61 (Y): HA 4.285 4.285 4.290 -0.005 RESID 61 (Y): C 177.478 177.478 177.987 -0.509 RESID 61 (Y): CA 61.429 61.429 61.045 0.384 RESID 61 (Y): CB 38.685 38.685 37.782 0.903 RESID 61 (Y): H 8.715 8.715 7.787 0.928 RESID 62 (D): N 119.058 119.058 120.175 -1.117 RESID 62 (D): HA 4.241 4.241 4.111 0.130 RESID 62 (D): C 178.428 178.428 177.739 0.689 RESID 62 (D): CA 57.563 57.563 56.464 1.099 RESID 62 (D): CB 40.185 40.185 40.447 -0.262 RESID 62 (D): H 8.509 8.509 7.706 0.803 RESID 63 (R): N 119.499 119.499 116.347 3.152 RESID 63 (R): HA 4.101 4.101 4.524 -0.423 RESID 63 (R): C 178.428 178.428 177.123 1.305 RESID 63 (R): CA 59.472 59.472 55.923 3.549 RESID 63 (R): CB 29.855 29.855 30.935 -1.080 RESID 63 (R): H 7.903 7.903 7.851 0.052 RESID 64 (F): N 116.539 116.539 123.072 -6.533 RESID 64 (F): HA 4.386 4.386 4.339 0.047 RESID 64 (F): C 177.336 177.336 176.915 0.421 RESID 64 (F): CA 60.517 60.517 61.926 -1.409 RESID 64 (F): CB 39.768 39.768 39.374 0.394 RESID 64 (F): H 8.026 8.026 8.809 -0.783 RESID 65 (R): N 118.054 118.054 117.945 0.109 RESID 65 (R): HA 4.082 4.082 3.894 0.188 RESID 65 (R): C 176.742 176.742 177.724 -0.982 RESID 65 (R): CA 57.845 57.845 58.018 -0.173 RESID 65 (R): CB 30.438 30.438 30.040 0.398 RESID 65 (R): H 7.881 7.881 7.928 -0.047 RESID 66 (F): N 118.576 118.576 117.315 1.261 RESID 66 (F): HA 4.814 4.814 4.527 0.287 RESID 66 (F): C 175.793 175.793 177.320 -1.527 RESID 66 (F): CA 57.294 57.294 60.226 -2.932 RESID 66 (F): CB 39.601 39.601 39.360 0.241 RESID 66 (F): H 8.036 8.036 7.753 0.283 RESID 67 (E): N 121.344 121.344 117.097 4.247 RESID 67 (E): HA 4.331 4.331 4.496 -0.165 RESID 67 (E): C 175.199 175.199 176.652 -1.453 RESID 67 (E): CA 56.906 56.906 57.118 -0.213 RESID 67 (E): CB 30.271 30.271 31.715 -1.444 RESID 67 (E): H 8.102 8.102 7.949 0.153 N HA C CA CB H RESID 4 (M): 0.453 -0.306 1.216 2.304 -2.254 -0.161 RESID 5 (R): 2.255 -0.255 1.359 1.171 -2.097 0.092 RESID 6 (M): -0.582 -0.172 1.156 2.502 0.165 0.008 RESID 7 (S): -2.091 0.119 0.560 -0.366 0.769 -0.062 RESID 8 (L): -3.021 -0.389 1.853 1.666 -2.434 0.407 RESID 9 (I): 0.347 -0.019 0.209 1.266 -0.431 -0.547 RESID 10 (G): 4.324 ----- 0.765 0.463 ----- -0.112 RESID 11 (E): 0.941 -0.255 1.094 0.875 -0.911 0.072 RESID 12 (R): 1.187 0.320 0.884 -0.436 4.463 -0.505 RESID 13 (F): 5.668 0.287 -0.195 1.865 0.503 0.904 RESID 14 (T): -0.390 1.102 -0.689 -4.909 2.455 0.563 RESID 15 (E): 0.221 -0.190 1.274 2.620 -0.487 0.578 RESID 16 (E): 1.975 -0.741 2.672 4.675 0.263 0.288 RESID 17 (E): -0.547 -0.332 0.374 0.993 0.163 0.301 RESID 18 (Q): -0.959 -0.359 -0.172 1.619 1.342 0.133 RESID 19 (K): -4.103 -0.077 0.107 -2.577 0.588 0.522 RESID 20 (L): 1.755 -0.144 -0.190 1.534 1.631 -0.152 RESID 21 (L): -4.442 -0.179 0.263 -2.197 0.970 -0.578 RESID 22 (L): -0.857 -0.008 -0.202 -0.041 0.144 0.206 RESID 23 (N): -1.706 -0.054 -0.654 0.426 0.217 0.092 RESID 24 (I): 2.251 -0.002 ----- 1.382 0.352 -0.516 RESID 25 (L): -0.393 -0.019 ----- 0.980 -4.669 0.343 RESID 26 (I): ----- 0.785 -0.700 -6.902 0.702 ----- RESID 27 (N): 4.046 0.302 1.840 -0.084 2.904 -0.088 RESID 28 (H): -7.316 -0.060 ----- -0.617 ----- 0.556 RESID 30 (Y): ----- 0.654 0.502 -2.486 0.780 ----- RESID 31 (A): -0.381 -0.194 -0.216 1.662 -0.117 -0.271 RESID 32 (I): -3.169 0.001 0.103 1.768 0.842 0.047 RESID 33 (E): 0.967 0.135 0.054 -0.605 -0.215 0.024 RESID 34 (L): 1.446 0.393 ----- 0.625 0.376 0.721 RESID 35 (L): -1.755 0.182 -0.959 -0.526 2.059 -0.077 RESID 36 (S): -0.482 0.050 0.863 -0.010 0.258 0.350 RESID 37 (S): 0.015 0.258 0.654 0.376 0.221 0.184 RESID 38 (E): 1.809 0.221 -3.395 0.487 -0.184 -0.303 RESID 39 (I): 1.264 -0.040 0.998 1.398 0.164 -0.044 RESID 40 (N): 0.430 0.192 0.748 1.309 1.408 0.252 RESID 41 (D): 0.832 0.011 0.388 0.706 -0.483 0.610 RESID 42 (I): 2.460 0.496 2.116 -0.392 0.567 0.488 RESID 43 (E): 3.033 -0.102 0.799 0.678 -0.368 0.835 RESID 44 (T): -2.974 0.083 -0.133 0.363 0.813 0.121 RESID 45 (G): -1.343 ----- 0.453 0.434 ----- -0.304 RESID 46 (T): 6.041 0.430 -1.093 2.138 2.041 0.817 RESID 47 (K): -2.626 0.716 -3.685 -2.835 3.652 -0.897 RESID 48 (N): 5.278 0.571 0.098 -0.837 2.348 0.108 RESID 49 (V): 0.833 0.101 -0.312 -0.593 2.065 0.524 RESID 50 (D): -1.720 0.022 -1.226 0.070 0.006 -0.088 RESID 51 (G): 2.394 ----- 0.648 0.831 ----- 0.375 RESID 52 (T): -0.197 0.525 0.109 -1.641 -0.046 0.365 RESID 53 (T): 4.950 0.099 -0.553 ----- -0.965 0.520 RESID 54 (Y): 0.060 -0.127 ----- -0.085 0.229 0.282 RESID 55 (K): -1.738 -0.065 0.956 0.327 0.177 -0.545 RESID 56 (K): 0.043 0.087 0.318 0.179 0.374 -0.181 RESID 57 (L): 1.264 -0.244 -0.089 0.772 -1.928 0.235 RESID 58 (V): 1.119 -0.546 0.121 1.831 0.148 -0.499 RESID 59 (T): -0.871 0.208 0.033 1.599 0.338 -0.418 RESID 60 (L): 0.350 0.183 -0.484 -0.193 1.371 -0.061 RESID 61 (Y): 1.677 -0.005 -0.509 0.384 0.903 0.928 RESID 62 (D): -1.117 0.130 0.689 1.099 -0.262 0.803 RESID 63 (R): 3.152 -0.423 1.305 3.549 -1.080 0.052 RESID 64 (F): -6.533 0.047 0.421 -1.409 0.394 -0.783 RESID 65 (R): 0.109 0.188 -0.982 -0.173 0.398 -0.047 RESID 66 (F): 1.261 0.287 -1.527 -2.932 0.241 0.283 RESID 67 (E): 4.247 -0.165 -1.453 -0.213 -1.444 0.153 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 61 Average Difference: -0.314 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 66 Average Difference: -0.074 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 59 Average Difference: -0.161 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 63 Average Difference: -0.268 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 60 Average Difference: -0.303 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 61 Average Difference: -0.113 +/- 0.424 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.607 4.607 4.745 -0.138 RESID 3 (H): C 175.119 175.119 173.497 1.622 RESID 3 (H): CA 56.519 56.519 55.543 0.976 RESID 3 (H): CB 30.438 30.438 32.550 -2.112 RESID 4 (M): N 121.890 121.890 121.347 0.543 RESID 4 (M): HA 4.476 4.476 4.442 0.034 RESID 4 (M): C 175.983 175.983 175.537 0.446 RESID 4 (M): CA 56.072 56.072 55.926 0.146 RESID 4 (M): CB 32.937 32.937 33.289 -0.352 RESID 4 (M): H 8.432 8.432 7.912 0.520 RESID 5 (R): N 122.679 122.679 122.407 0.272 RESID 5 (R): HA 4.366 4.366 4.512 -0.146 RESID 5 (R): C 176.386 176.386 174.827 1.559 RESID 5 (R): CA 56.685 56.685 55.590 1.095 RESID 5 (R): CB 30.854 30.854 32.873 -2.019 RESID 5 (R): H 8.480 8.480 8.415 0.065 RESID 6 (M): N 121.708 121.708 121.714 -0.006 RESID 6 (M): HA 4.510 4.510 4.634 -0.124 RESID 6 (M): C 176.339 176.339 176.065 0.274 RESID 6 (M): CA 56.095 56.095 54.473 1.622 RESID 6 (M): CB 32.854 32.854 32.514 0.340 RESID 6 (M): H 8.529 8.529 8.641 -0.112 RESID 7 (S): N 116.474 116.474 114.899 1.575 RESID 7 (S): HA 4.600 4.600 4.102 0.498 RESID 7 (S): C 174.629 174.629 173.540 1.089 RESID 7 (S): CA 58.595 58.595 60.855 -2.260 RESID 7 (S): CB 64.101 64.101 62.510 1.591 RESID 7 (S): H 8.351 8.351 8.291 0.060 RESID 8 (L): N 123.790 123.790 121.361 2.429 RESID 8 (L): HA 4.441 4.441 4.704 -0.263 RESID 8 (L): C 178.072 178.072 175.975 2.097 RESID 8 (L): CA 55.504 55.504 53.975 1.529 RESID 8 (L): CB 42.156 42.156 42.960 -0.804 RESID 8 (L): H 8.416 8.416 7.998 0.418 RESID 9 (I): N 120.390 120.390 121.515 -1.125 RESID 9 (I): HA 4.042 4.042 3.980 0.062 RESID 9 (I): C 177.051 177.051 176.670 0.381 RESID 9 (I): CA 63.255 63.255 62.159 1.096 RESID 9 (I): CB 38.102 38.102 38.633 -0.530 RESID 9 (I): H 8.128 8.128 8.481 -0.353 RESID 10 (G): N 109.855 109.855 105.055 4.800 RESID 10 (G): C 174.748 174.748 174.502 0.246 RESID 10 (G): CA 46.080 46.080 44.944 1.137 RESID 10 (G): H 8.480 8.480 8.570 -0.090 RESID 11 (E): N 118.723 118.723 118.563 0.160 RESID 11 (E): HA 4.279 4.279 4.388 -0.109 RESID 11 (E): C 176.742 176.742 175.895 0.847 RESID 11 (E): CA 56.762 56.762 56.188 0.574 RESID 11 (E): CB 30.188 30.188 31.658 -1.470 RESID 11 (E): H 7.888 7.888 8.159 -0.271 RESID 12 (R): N 118.996 118.996 117.067 1.929 RESID 12 (R): HA 4.291 4.291 4.227 0.064 RESID 12 (R): C 175.603 175.603 174.505 1.098 RESID 12 (R): CA 56.512 56.512 56.632 -0.120 RESID 12 (R): CB 31.604 31.604 28.045 3.559 RESID 12 (R): H 7.888 7.888 8.503 -0.615 RESID 13 (F): N 118.509 118.509 119.833 -1.324 RESID 13 (F): HA 5.227 5.227 4.680 0.547 RESID 13 (F): C 176.790 176.790 176.338 0.452 RESID 13 (F): CA 56.622 56.622 55.575 1.047 RESID 13 (F): CB 41.655 41.655 39.758 1.897 RESID 13 (F): H 8.098 8.098 8.088 0.010 RESID 14 (T): N 116.065 116.065 121.337 -5.272 RESID 14 (T): HA 4.963 4.963 3.755 1.208 RESID 14 (T): C 175.626 175.626 176.070 -0.444 RESID 14 (T): CA 61.214 61.214 65.247 -4.033 RESID 14 (T): CB 71.198 71.198 67.641 3.558 RESID 14 (T): H 9.560 9.560 8.648 0.912 RESID 15 (E): N 122.039 122.039 120.851 1.188 RESID 15 (E): HA 4.034 4.034 4.210 -0.176 RESID 15 (E): C 178.903 178.903 177.439 1.464 RESID 15 (E): CA 60.868 60.868 58.400 2.468 RESID 15 (E): CB 29.272 29.272 29.796 -0.524 RESID 15 (E): H 9.204 9.204 8.076 1.128 RESID 16 (E): N 118.330 118.330 116.365 1.965 RESID 16 (E): HA 4.053 4.053 4.801 -0.748 RESID 16 (E): C 179.496 179.496 176.810 2.686 RESID 16 (E): CA 59.928 59.928 55.157 4.771 RESID 16 (E): CB 29.772 29.772 29.665 0.107 RESID 16 (E): H 8.530 8.530 7.689 0.841 RESID 17 (E): N 120.584 120.584 120.113 0.471 RESID 17 (E): HA 3.866 3.866 4.207 -0.341 RESID 17 (E): C 178.333 178.333 177.707 0.626 RESID 17 (E): CA 59.844 59.844 58.611 1.233 RESID 17 (E): CB 29.772 29.772 29.387 0.385 RESID 17 (E): H 7.837 7.837 7.349 0.488 RESID 18 (Q): N 117.442 117.442 118.486 -1.044 RESID 18 (Q): HA 3.655 3.655 3.895 -0.240 RESID 18 (Q): C 177.716 177.716 178.030 -0.314 RESID 18 (Q): CA 60.178 60.178 58.573 1.605 RESID 18 (Q): CB 28.855 28.855 27.473 1.382 RESID 18 (Q): H 8.668 8.668 8.504 0.164 RESID 19 (K): N 117.910 117.910 121.693 -3.783 RESID 19 (K): HA 3.984 3.984 4.116 -0.132 RESID 19 (K): C 178.808 178.808 178.542 0.266 RESID 19 (K): CA 56.256 56.256 58.729 -2.473 RESID 19 (K): CB 32.132 32.132 31.562 0.570 RESID 19 (K): H 7.962 7.962 7.746 0.216 RESID 20 (L): N 120.585 120.585 118.943 1.642 RESID 20 (L): HA 4.135 4.135 4.266 -0.131 RESID 20 (L): C 179.282 179.282 179.485 -0.203 RESID 20 (L): CA 58.595 58.595 56.948 1.647 RESID 20 (L): CB 42.184 42.184 40.529 1.655 RESID 20 (L): H 7.837 7.837 7.985 -0.148 RESID 21 (L): N 117.443 117.443 121.625 -4.182 RESID 21 (L): HA 3.831 3.831 3.999 -0.168 RESID 21 (L): C 178.594 178.594 178.352 0.242 RESID 21 (L): CA 56.298 56.298 58.401 -2.103 RESID 21 (L): CB 42.388 42.388 41.176 1.212 RESID 21 (L): H 7.916 7.916 8.336 -0.420 RESID 22 (L): N 118.607 118.607 119.905 -1.298 RESID 22 (L): HA 3.880 3.880 3.978 -0.098 RESID 22 (L): C 178.119 178.119 178.594 -0.475 RESID 22 (L): CA 58.181 58.181 58.166 0.015 RESID 22 (L): CB 41.948 41.948 40.930 1.018 RESID 22 (L): H 8.402 8.402 8.144 0.258 RESID 23 (N): N 116.295 116.295 117.618 -1.323 RESID 23 (N): HA 4.429 4.429 4.428 0.000 RESID 23 (N): C 177.811 177.811 178.506 -0.695 RESID 23 (N): CA 56.735 56.735 56.384 0.351 RESID 23 (N): CB 38.685 38.685 38.432 0.253 RESID 23 (N): H 8.203 8.203 8.195 0.008 RESID 24 (I): N 118.220 118.220 116.295 1.925 RESID 24 (I): HA 3.956 3.956 3.950 0.006 RESID 24 (I): CA 64.896 64.896 63.618 1.278 RESID 24 (I): CB 38.326 38.326 37.976 0.350 RESID 24 (I): H 7.686 7.686 7.795 -0.109 RESID 25 (L): N 119.933 119.933 120.295 -0.362 RESID 25 (L): HA 4.165 4.165 4.211 -0.046 RESID 25 (L): CA 57.264 57.264 56.578 0.686 RESID 25 (L): CB 38.198 38.198 42.886 -4.688 RESID 25 (L): H 8.036 8.036 7.807 0.229 RESID 26 (I): HA 4.859 4.859 4.077 0.782 RESID 26 (I): C 175.243 175.243 176.479 -1.236 RESID 26 (I): CA 53.902 53.902 60.661 -6.759 RESID 26 (I): CB 39.352 39.352 38.632 0.720 RESID 27 (N): N 120.911 120.911 118.079 2.832 RESID 27 (N): HA 4.658 4.658 4.536 0.122 RESID 27 (N): C 176.874 176.874 174.890 1.984 RESID 27 (N): CA 54.463 54.463 54.705 -0.241 RESID 27 (N): CB 41.474 41.474 38.651 2.823 RESID 27 (N): H 8.299 8.299 8.474 -0.175 RESID 28 (H): N 109.473 109.473 114.888 -5.415 RESID 28 (H): HA 4.663 4.663 4.687 -0.024 RESID 28 (H): CA 54.408 54.408 54.270 0.138 RESID 28 (H): H 8.412 8.412 7.475 0.937 RESID 30 (Y): HA 4.762 4.762 4.451 0.311 RESID 30 (Y): C 176.813 176.813 176.588 0.225 RESID 30 (Y): CA 58.848 58.848 60.118 -1.270 RESID 30 (Y): CB 39.268 39.268 39.039 0.229 RESID 31 (A): N 121.635 121.635 123.917 -2.282 RESID 31 (A): HA 3.629 3.629 3.898 -0.269 RESID 31 (A): C 178.631 178.631 178.853 -0.222 RESID 31 (A): CA 56.601 56.601 54.961 1.640 RESID 31 (A): CB 18.192 18.192 18.108 0.084 RESID 31 (A): H 7.979 7.979 8.576 -0.597 RESID 32 (I): N 114.598 114.598 118.617 -4.019 RESID 32 (I): HA 3.626 3.626 3.596 0.030 RESID 32 (I): C 177.621 177.621 177.657 -0.036 RESID 32 (I): CA 64.812 64.812 63.892 0.920 RESID 32 (I): CB 37.519 37.519 37.404 0.115 RESID 32 (I): H 7.775 7.775 7.818 -0.043 RESID 33 (E): N 121.947 121.947 120.344 1.603 RESID 33 (E): HA 4.056 4.056 3.906 0.150 RESID 33 (E): C 179.211 179.211 178.904 0.307 RESID 33 (E): CA 59.043 59.043 59.491 -0.448 RESID 33 (E): CB 29.022 29.022 28.768 0.254 RESID 33 (E): H 7.429 7.429 7.702 -0.273 RESID 34 (L): N 120.735 120.735 118.154 2.581 RESID 34 (L): HA 4.353 4.353 4.010 0.343 RESID 34 (L): CA 58.189 58.189 57.568 0.621 RESID 34 (L): CB 41.123 41.123 40.774 0.349 RESID 34 (L): H 8.023 8.023 7.199 0.824 RESID 35 (L): N 119.128 119.128 120.865 -1.737 RESID 35 (L): HA 3.988 3.988 3.772 0.216 RESID 35 (L): C 177.882 177.882 178.668 -0.786 RESID 35 (L): CA 58.291 58.291 58.306 -0.015 RESID 35 (L): CB 42.945 42.945 41.310 1.635 RESID 35 (L): H 7.899 7.899 7.825 0.074 RESID 36 (S): N 113.151 113.151 114.054 -0.903 RESID 36 (S): HA 4.135 4.135 4.015 0.120 RESID 36 (S): C 177.882 177.882 176.946 0.936 RESID 36 (S): CA 61.621 61.621 61.925 -0.304 RESID 36 (S): CB 63.041 63.041 62.678 0.363 RESID 36 (S): H 8.409 8.409 8.166 0.243 RESID 37 (S): N 117.184 117.184 117.421 -0.237 RESID 37 (S): HA 4.351 4.351 4.074 0.277 RESID 37 (S): C 177.383 177.383 176.688 0.695 RESID 37 (S): CA 61.889 61.889 61.300 0.589 RESID 37 (S): CB 63.070 63.070 62.975 0.095 RESID 37 (S): H 8.018 8.018 7.875 0.143 RESID 38 (E): N 123.329 123.329 121.590 1.739 RESID 38 (E): HA 4.252 4.252 4.017 0.235 RESID 38 (E): C 175.840 175.840 179.245 -3.405 RESID 38 (E): CA 59.734 59.734 59.372 0.362 RESID 38 (E): CB 29.438 29.438 29.635 -0.197 RESID 38 (E): H 7.807 7.807 8.154 -0.347 RESID 39 (I): N 118.114 118.114 116.664 1.450 RESID 39 (I): HA 3.597 3.597 3.635 -0.038 RESID 39 (I): C 178.523 178.523 177.557 0.966 RESID 39 (I): CA 66.420 66.420 65.026 1.394 RESID 39 (I): CB 37.395 37.395 37.245 0.151 RESID 39 (I): H 8.243 8.243 8.370 -0.127 RESID 40 (N): N 118.640 118.640 118.227 0.413 RESID 40 (N): HA 4.521 4.521 4.338 0.183 RESID 40 (N): C 178.024 178.024 177.328 0.696 RESID 40 (N): CA 57.435 57.435 56.107 1.328 RESID 40 (N): CB 39.212 39.212 37.854 1.358 RESID 40 (N): H 8.324 8.324 8.071 0.253 RESID 41 (D): N 121.895 121.895 121.136 0.759 RESID 41 (D): HA 4.402 4.402 4.421 -0.019 RESID 41 (D): C 178.499 178.499 178.248 0.251 RESID 41 (D): CA 57.680 57.680 57.022 0.658 RESID 41 (D): CB 40.018 40.018 40.539 -0.521 RESID 41 (D): H 8.465 8.465 7.877 0.588 RESID 42 (I): N 122.044 122.044 120.189 1.855 RESID 42 (I): HA 4.238 4.238 3.873 0.365 RESID 42 (I): C 180.184 180.184 178.240 1.944 RESID 42 (I): CA 64.005 64.005 64.024 -0.019 RESID 42 (I): CB 38.722 38.722 38.208 0.514 RESID 42 (I): H 8.071 8.071 7.639 0.432 RESID 43 (E): N 121.312 121.312 119.094 2.218 RESID 43 (E): HA 4.003 4.003 4.099 -0.096 RESID 43 (E): C 179.211 179.211 178.518 0.693 RESID 43 (E): CA 59.853 59.853 59.355 0.498 RESID 43 (E): CB 29.605 29.605 29.872 -0.267 RESID 43 (E): H 8.941 8.941 8.194 0.748 RESID 44 (T): N 107.881 107.881 110.723 -2.842 RESID 44 (T): HA 4.511 4.511 4.448 0.063 RESID 44 (T): C 175.911 175.911 176.301 -0.390 RESID 44 (T): CA 62.939 62.939 62.595 0.344 RESID 44 (T): CB 70.591 70.591 69.924 0.667 RESID 44 (T): H 8.259 8.259 7.983 0.276 RESID 45 (G): N 109.679 109.679 109.984 -0.305 RESID 45 (G): C 174.796 174.796 174.378 0.418 RESID 45 (G): CA 45.861 45.861 45.521 0.340 RESID 45 (G): H 7.828 7.828 8.180 -0.352 RESID 46 (T): N 116.423 116.423 108.939 7.484 RESID 46 (T): HA 4.239 4.239 3.938 0.301 RESID 46 (T): C 174.060 174.060 174.459 -0.399 RESID 46 (T): CA 64.711 64.711 62.433 2.278 RESID 46 (T): CB 68.841 68.841 66.699 2.142 RESID 46 (T): H 8.282 8.282 7.475 0.807 RESID 47 (K): N 119.717 119.717 121.303 -1.586 RESID 47 (K): HA 4.500 4.500 4.224 0.276 RESID 47 (K): C 173.917 173.917 175.356 -1.439 RESID 47 (K): CA 55.089 55.089 56.666 -1.577 RESID 47 (K): CB 35.769 35.769 32.879 2.890 RESID 47 (K): H 7.471 7.471 7.829 -0.358 RESID 48 (N): N 121.245 121.245 120.733 0.512 RESID 48 (N): HA 5.004 5.004 4.874 0.130 RESID 48 (N): C 174.368 174.368 174.169 0.199 RESID 48 (N): CA 52.933 52.933 53.147 -0.214 RESID 48 (N): CB 40.185 40.185 41.850 -1.665 RESID 48 (N): H 8.609 8.609 8.223 0.386 RESID 49 (V): N 118.914 118.914 120.224 -1.310 RESID 49 (V): HA 4.554 4.554 4.632 -0.078 RESID 49 (V): C 174.511 174.511 176.006 -1.495 RESID 49 (V): CA 60.134 60.134 60.953 -0.819 RESID 49 (V): CB 35.853 35.853 34.443 1.410 RESID 49 (V): H 8.157 8.157 8.177 -0.020 RESID 50 (D): N 121.965 121.965 122.908 -0.943 RESID 50 (D): HA 4.675 4.675 4.556 0.119 RESID 50 (D): C 176.695 176.695 176.467 0.228 RESID 50 (D): CA 54.310 54.310 54.022 0.289 RESID 50 (D): CB 42.017 42.017 39.307 2.710 RESID 50 (D): H 8.345 8.345 8.779 -0.434 RESID 51 (G): N 109.036 109.036 107.921 1.115 RESID 51 (G): C 176.718 176.718 176.026 0.692 RESID 51 (G): CA 47.940 47.940 45.877 2.063 RESID 51 (G): H 8.924 8.924 8.166 0.758 RESID 52 (T): N 118.002 118.002 116.028 1.974 RESID 52 (T): HA 4.439 4.439 4.074 0.365 RESID 52 (T): C 176.576 176.576 176.092 0.484 RESID 52 (T): CA 66.336 66.336 67.155 -0.819 RESID 52 (T): CB 68.508 68.508 68.400 0.108 RESID 52 (T): H 8.402 8.402 8.053 0.349 RESID 53 (T): N 121.770 121.770 116.086 5.684 RESID 53 (T): HA 4.234 4.234 4.163 0.071 RESID 53 (T): C 175.721 175.721 176.722 -1.001 RESID 53 (T): CB 67.655 67.655 68.419 -0.764 RESID 53 (T): H 8.279 8.279 8.490 -0.211 RESID 54 (Y): N 120.996 120.996 120.602 0.394 RESID 54 (Y): HA 3.938 3.938 4.115 -0.177 RESID 54 (Y): CA 61.926 61.926 62.014 -0.088 RESID 54 (Y): CB 38.198 38.198 38.060 0.138 RESID 54 (Y): H 8.338 8.338 8.093 0.245 RESID 55 (K): N 117.094 117.094 118.849 -1.755 RESID 55 (K): HA 3.929 3.929 3.942 -0.013 RESID 55 (K): C 179.828 179.828 178.869 0.959 RESID 55 (K): CA 59.596 59.596 59.290 0.306 RESID 55 (K): CB 32.312 32.312 32.107 0.205 RESID 55 (K): H 8.008 8.008 8.531 -0.523 RESID 56 (K): N 120.091 120.091 119.340 0.751 RESID 56 (K): HA 4.087 4.087 3.994 0.093 RESID 56 (K): C 179.425 179.425 179.212 0.213 RESID 56 (K): CA 59.912 59.912 59.852 0.060 RESID 56 (K): CB 32.549 32.549 32.299 0.250 RESID 56 (K): H 7.973 7.973 8.219 -0.246 RESID 57 (L): N 121.220 121.220 117.320 3.900 RESID 57 (L): HA 3.934 3.934 4.372 -0.438 RESID 57 (L): C 178.451 178.451 178.583 -0.132 RESID 57 (L): CA 58.533 58.533 58.006 0.527 RESID 57 (L): CB 40.251 40.251 41.665 -1.414 RESID 57 (L): H 8.351 8.351 7.797 0.554 RESID 58 (V): N 119.598 119.598 119.908 -0.310 RESID 58 (V): HA 3.618 3.618 4.005 -0.387 RESID 58 (V): C 178.143 178.143 177.469 0.674 RESID 58 (V): CA 67.175 67.175 66.001 1.174 RESID 58 (V): CB 31.604 31.604 31.698 -0.094 RESID 58 (V): H 8.168 8.168 8.700 -0.532 RESID 59 (T): N 116.109 116.109 116.615 -0.506 RESID 59 (T): HA 4.342 4.342 4.001 0.341 RESID 59 (T): C 176.908 176.908 176.713 0.195 RESID 59 (T): CA 67.089 67.089 66.088 1.001 RESID 59 (T): CB 69.008 69.008 68.753 0.255 RESID 59 (T): H 8.039 8.039 8.288 -0.249 RESID 60 (L): N 123.250 123.250 122.637 0.613 RESID 60 (L): HA 4.197 4.197 3.977 0.220 RESID 60 (L): C 177.739 177.739 178.107 -0.368 RESID 60 (L): CA 58.495 58.495 58.902 -0.407 RESID 60 (L): CB 42.383 42.383 40.914 1.469 RESID 60 (L): H 7.983 7.983 8.002 -0.019 RESID 61 (Y): N 120.339 120.339 118.369 1.970 RESID 61 (Y): HA 4.285 4.285 4.174 0.111 RESID 61 (Y): C 177.478 177.478 177.790 -0.312 RESID 61 (Y): CA 61.429 61.429 60.864 0.565 RESID 61 (Y): CB 38.685 38.685 37.601 1.084 RESID 61 (Y): H 8.715 8.715 7.750 0.965 RESID 62 (D): N 119.058 119.058 119.497 -0.439 RESID 62 (D): HA 4.241 4.241 4.006 0.235 RESID 62 (D): C 178.428 178.428 177.780 0.648 RESID 62 (D): CA 57.563 57.563 56.391 1.172 RESID 62 (D): CB 40.185 40.185 40.453 -0.268 RESID 62 (D): H 8.509 8.509 7.646 0.863 RESID 63 (R): N 119.499 119.499 116.592 2.907 RESID 63 (R): HA 4.101 4.101 4.573 -0.472 RESID 63 (R): C 178.428 178.428 177.843 0.585 RESID 63 (R): CA 59.472 59.472 56.133 3.339 RESID 63 (R): CB 29.855 29.855 30.425 -0.570 RESID 63 (R): H 7.903 7.903 7.752 0.151 RESID 64 (F): N 116.539 116.539 123.021 -6.482 RESID 64 (F): HA 4.386 4.386 4.517 -0.131 RESID 64 (F): C 177.336 177.336 177.150 0.186 RESID 64 (F): CA 60.517 60.517 61.066 -0.549 RESID 64 (F): CB 39.768 39.768 39.397 0.371 RESID 64 (F): H 8.026 8.026 8.884 -0.858 RESID 65 (R): N 118.054 118.054 117.543 0.511 RESID 65 (R): HA 4.082 4.082 4.030 0.052 RESID 65 (R): C 176.742 176.742 177.625 -0.883 RESID 65 (R): CA 57.845 57.845 57.890 -0.045 RESID 65 (R): CB 30.438 30.438 30.164 0.274 RESID 65 (R): H 7.881 7.881 7.919 -0.038 RESID 66 (F): N 118.576 118.576 117.468 1.108 RESID 66 (F): HA 4.814 4.814 4.709 0.105 RESID 66 (F): C 175.793 175.793 177.412 -1.619 RESID 66 (F): CA 57.294 57.294 58.703 -1.409 RESID 66 (F): CB 39.601 39.601 38.781 0.820 RESID 66 (F): H 8.036 8.036 7.571 0.465 RESID 67 (E): N 121.344 121.344 120.220 1.124 RESID 67 (E): HA 4.331 4.331 4.333 -0.002 RESID 67 (E): C 175.199 175.199 177.007 -1.808 RESID 67 (E): CA 56.906 56.906 57.524 -0.618 RESID 67 (E): CB 30.271 30.271 30.330 -0.059 RESID 67 (E): H 8.102 8.102 8.016 0.086 N HA C CA CB H RESID 4 (M): 0.543 0.034 0.446 0.146 -0.352 0.520 RESID 5 (R): 0.272 -0.146 1.559 1.095 -2.019 0.065 RESID 6 (M): -0.006 -0.124 0.274 1.622 0.340 -0.112 RESID 7 (S): 1.575 0.498 1.089 -2.260 1.591 0.060 RESID 8 (L): 2.429 -0.263 2.097 1.529 -0.804 0.418 RESID 9 (I): -1.125 0.062 0.381 1.096 -0.530 -0.353 RESID 10 (G): 4.800 ----- 0.246 1.137 ----- -0.090 RESID 11 (E): 0.160 -0.109 0.847 0.574 -1.470 -0.271 RESID 12 (R): 1.929 0.064 1.098 -0.120 3.559 -0.615 RESID 13 (F): -1.324 0.547 0.452 1.047 1.897 0.010 RESID 14 (T): -5.272 1.208 -0.444 -4.033 3.558 0.912 RESID 15 (E): 1.188 -0.176 1.464 2.468 -0.524 1.128 RESID 16 (E): 1.965 -0.748 2.686 4.771 0.107 0.841 RESID 17 (E): 0.471 -0.341 0.626 1.233 0.385 0.488 RESID 18 (Q): -1.044 -0.240 -0.314 1.605 1.382 0.164 RESID 19 (K): -3.783 -0.132 0.266 -2.473 0.570 0.216 RESID 20 (L): 1.642 -0.131 -0.203 1.647 1.655 -0.148 RESID 21 (L): -4.182 -0.168 0.242 -2.103 1.212 -0.420 RESID 22 (L): -1.298 -0.098 -0.475 0.015 1.018 0.258 RESID 23 (N): -1.323 0.000 -0.695 0.351 0.253 0.008 RESID 24 (I): 1.925 0.006 ----- 1.278 0.350 -0.109 RESID 25 (L): -0.362 -0.046 ----- 0.686 -4.688 0.229 RESID 26 (I): ----- 0.782 -1.236 -6.759 0.720 ----- RESID 27 (N): 2.832 0.122 1.984 -0.241 2.823 -0.175 RESID 28 (H): -5.415 -0.024 ----- 0.138 ----- 0.937 RESID 30 (Y): ----- 0.311 0.225 -1.270 0.229 ----- RESID 31 (A): -2.282 -0.269 -0.222 1.640 0.084 -0.597 RESID 32 (I): -4.019 0.030 -0.036 0.920 0.115 -0.043 RESID 33 (E): 1.603 0.150 0.307 -0.448 0.254 -0.273 RESID 34 (L): 2.581 0.343 ----- 0.621 0.349 0.824 RESID 35 (L): -1.737 0.216 -0.786 -0.015 1.635 0.074 RESID 36 (S): -0.903 0.120 0.936 -0.304 0.363 0.243 RESID 37 (S): -0.237 0.277 0.695 0.589 0.095 0.143 RESID 38 (E): 1.739 0.235 -3.405 0.362 -0.197 -0.347 RESID 39 (I): 1.450 -0.038 0.966 1.394 0.151 -0.127 RESID 40 (N): 0.413 0.183 0.696 1.328 1.358 0.253 RESID 41 (D): 0.759 -0.019 0.251 0.658 -0.521 0.588 RESID 42 (I): 1.855 0.365 1.944 -0.019 0.514 0.432 RESID 43 (E): 2.218 -0.096 0.693 0.498 -0.267 0.748 RESID 44 (T): -2.842 0.063 -0.390 0.344 0.667 0.276 RESID 45 (G): -0.305 ----- 0.418 0.340 ----- -0.352 RESID 46 (T): 7.484 0.301 -0.399 2.278 2.142 0.807 RESID 47 (K): -1.586 0.276 -1.439 -1.577 2.890 -0.358 RESID 48 (N): 0.512 0.130 0.199 -0.214 -1.665 0.386 RESID 49 (V): -1.310 -0.078 -1.495 -0.819 1.410 -0.020 RESID 50 (D): -0.943 0.119 0.228 0.289 2.710 -0.434 RESID 51 (G): 1.115 ----- 0.692 2.063 ----- 0.758 RESID 52 (T): 1.974 0.365 0.484 -0.819 0.108 0.349 RESID 53 (T): 5.684 0.071 -1.001 ----- -0.764 -0.211 RESID 54 (Y): 0.394 -0.177 ----- -0.088 0.138 0.245 RESID 55 (K): -1.755 -0.013 0.959 0.306 0.205 -0.523 RESID 56 (K): 0.751 0.093 0.213 0.060 0.250 -0.246 RESID 57 (L): 3.900 -0.438 -0.132 0.527 -1.414 0.554 RESID 58 (V): -0.310 -0.387 0.674 1.174 -0.094 -0.532 RESID 59 (T): -0.506 0.341 0.195 1.001 0.255 -0.249 RESID 60 (L): 0.613 0.220 -0.368 -0.407 1.469 -0.019 RESID 61 (Y): 1.970 0.111 -0.312 0.565 1.084 0.965 RESID 62 (D): -0.439 0.235 0.648 1.172 -0.268 0.863 RESID 63 (R): 2.907 -0.472 0.585 3.339 -0.570 0.151 RESID 64 (F): -6.482 -0.131 0.186 -0.549 0.371 -0.858 RESID 65 (R): 0.511 0.052 -0.883 -0.045 0.274 -0.038 RESID 66 (F): 1.108 0.105 -1.619 -1.409 0.820 0.465 RESID 67 (E): 1.124 -0.002 -1.808 -0.618 -0.059 0.086 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 61 Average Difference: -0.223 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 66 Average Difference: -0.069 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 59 Average Difference: -0.202 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.640 ppm Count: 63 Average Difference: -0.290 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 1.416 ppm Count: 60 Average Difference: -0.384 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 61 Average Difference: -0.130 +/- 0.459 ppm