For BMRB entry 25899: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.385 -1.885 RESID 883 (H): CA 56.720 56.720 58.721 -2.001 RESID 883 (H): CB 30.040 30.040 29.886 0.154 RESID 884 (E): N 121.300 121.300 119.796 1.504 RESID 884 (E): HA 4.223 4.223 3.992 0.231 RESID 884 (E): C 176.600 176.600 177.492 -0.892 RESID 884 (E): CA 57.510 57.510 59.025 -1.515 RESID 884 (E): CB 30.050 30.050 29.151 0.899 RESID 884 (E): H 8.428 8.428 8.163 0.265 RESID 885 (N): N 119.500 119.500 118.193 1.307 RESID 885 (N): HA 4.690 4.690 4.434 0.257 RESID 885 (N): C 175.900 175.900 177.576 -1.676 RESID 885 (N): CA 53.760 53.760 55.767 -2.007 RESID 885 (N): CB 38.730 38.730 37.973 0.757 RESID 885 (N): H 8.474 8.474 7.718 0.756 RESID 886 (K): N 121.700 121.700 120.335 1.365 RESID 886 (K): HA 4.230 4.230 4.040 0.190 RESID 886 (K): C 177.700 177.700 179.169 -1.469 RESID 886 (K): CA 57.740 57.740 59.763 -2.023 RESID 886 (K): CB 32.560 32.560 32.249 0.311 RESID 886 (K): H 8.311 8.311 8.266 0.045 RESID 887 (Q): N 119.600 119.600 119.725 -0.125 RESID 887 (Q): HA 4.239 4.239 4.117 0.122 RESID 887 (Q): C 177.200 177.200 178.475 -1.275 RESID 887 (Q): CA 58.230 58.230 58.733 -0.503 RESID 887 (Q): CB 28.910 28.910 28.220 0.690 RESID 887 (Q): H 8.247 8.247 7.752 0.495 RESID 888 (V): N 119.100 119.100 119.563 -0.463 RESID 888 (V): HA 3.782 3.782 3.599 0.183 RESID 888 (V): C 177.600 177.600 178.226 -0.626 RESID 888 (V): CA 65.320 65.320 66.818 -1.498 RESID 888 (V): CB 31.990 31.990 31.556 0.434 RESID 888 (V): H 7.843 7.843 7.984 -0.141 RESID 889 (E): N 120.400 120.400 119.197 1.203 RESID 889 (E): HA 3.978 3.978 3.980 -0.002 RESID 889 (E): C 178.900 178.900 178.881 0.019 RESID 889 (E): CA 59.640 59.640 59.557 0.083 RESID 889 (E): CB 29.470 29.470 29.339 0.131 RESID 889 (E): H 8.090 8.090 8.667 -0.577 RESID 890 (E): N 120.700 120.700 120.700 0.000 RESID 890 (E): HA 4.264 4.264 4.066 0.198 RESID 890 (E): C 178.200 178.200 179.075 -0.875 RESID 890 (E): CA 59.120 59.120 59.416 -0.296 RESID 890 (E): CB 29.670 29.670 29.630 0.040 RESID 890 (E): H 8.133 8.133 8.063 0.070 RESID 891 (I): N 119.400 119.400 120.419 -1.019 RESID 891 (I): HA 3.551 3.551 3.797 -0.246 RESID 891 (I): C 177.400 177.400 177.905 -0.505 RESID 891 (I): CA 65.820 65.820 64.632 1.188 RESID 891 (I): CB 37.900 37.900 37.777 0.123 RESID 891 (I): H 7.799 7.799 8.040 -0.241 RESID 892 (L): N 118.400 118.400 121.490 -3.090 RESID 892 (L): HA 4.108 4.108 3.978 0.130 RESID 892 (L): C 180.100 180.100 178.334 1.766 RESID 892 (L): CA 58.070 58.070 58.443 -0.373 RESID 892 (L): CB 41.690 41.690 41.508 0.182 RESID 892 (L): H 7.814 7.814 7.902 -0.088 RESID 893 (R): N 119.900 119.900 118.540 1.360 RESID 893 (R): HA 4.029 4.029 3.920 0.109 RESID 893 (R): C 179.500 179.500 178.873 0.627 RESID 893 (R): CA 59.790 59.790 59.858 -0.068 RESID 893 (R): CB 30.140 30.140 30.105 0.035 RESID 893 (R): H 7.918 7.918 7.792 0.126 RESID 894 (L): N 121.300 121.300 120.363 0.937 RESID 894 (L): HA 4.075 4.075 3.936 0.139 RESID 894 (L): C 179.200 179.200 179.027 0.173 RESID 894 (L): CA 58.130 58.130 57.986 0.145 RESID 894 (L): CB 42.510 42.510 41.423 1.087 RESID 894 (L): H 8.236 8.236 7.874 0.362 RESID 895 (E): N 118.200 118.200 119.753 -1.553 RESID 895 (E): HA 3.962 3.962 3.946 0.016 RESID 895 (E): C 180.100 180.100 179.285 0.815 RESID 895 (E): CA 60.270 60.270 60.004 0.266 RESID 895 (E): CB 29.500 29.500 29.287 0.213 RESID 895 (E): H 8.780 8.780 8.623 0.157 RESID 896 (K): N 120.600 120.600 119.417 1.183 RESID 896 (K): C 178.300 178.300 179.288 -0.988 RESID 896 (K): CA 58.980 58.980 59.647 -0.667 RESID 896 (K): CB 31.840 31.840 32.550 -0.710 RESID 896 (K): H 7.884 7.884 7.928 -0.044 RESID 897 (E): N 121.100 121.100 119.925 1.175 RESID 897 (E): HA 4.155 4.155 4.131 0.024 RESID 897 (E): C 179.800 179.800 178.985 0.815 RESID 897 (E): CA 59.870 59.870 58.936 0.934 RESID 897 (E): CB 29.230 29.230 29.449 -0.219 RESID 897 (E): H 7.913 7.913 8.097 -0.184 RESID 898 (I): N 120.000 120.000 120.159 -0.159 RESID 898 (I): HA 3.535 3.535 3.737 -0.202 RESID 898 (I): C 177.300 177.300 177.981 -0.681 RESID 898 (I): CA 66.300 66.300 64.383 1.917 RESID 898 (I): CB 38.130 38.130 37.084 1.046 RESID 898 (I): H 8.274 8.274 8.579 -0.305 RESID 899 (E): N 120.400 120.400 120.791 -0.391 RESID 899 (E): HA 4.024 4.024 3.874 0.150 RESID 899 (E): C 179.400 179.400 178.755 0.645 RESID 899 (E): CA 59.890 59.890 60.245 -0.354 RESID 899 (E): CB 29.530 29.530 29.387 0.144 RESID 899 (E): H 7.891 7.891 8.597 -0.706 RESID 900 (D): N 119.600 119.600 120.217 -0.617 RESID 900 (D): HA 4.464 4.464 4.394 0.070 RESID 900 (D): C 179.800 179.800 178.999 0.801 RESID 900 (D): CA 57.710 57.710 57.223 0.487 RESID 900 (D): CB 40.560 40.560 40.436 0.124 RESID 900 (D): H 8.231 8.231 7.762 0.469 RESID 901 (L): N 122.200 122.200 120.922 1.278 RESID 901 (L): HA 4.122 4.122 4.083 0.039 RESID 901 (L): C 179.900 179.900 179.263 0.637 RESID 901 (L): CA 58.370 58.370 57.950 0.420 RESID 901 (L): CB 43.750 43.750 41.688 2.062 RESID 901 (L): H 8.470 8.470 7.811 0.659 RESID 902 (Q): N 121.000 121.000 118.287 2.713 RESID 902 (Q): HA 4.093 4.093 3.953 0.140 RESID 902 (Q): C 179.100 179.100 178.979 0.121 RESID 902 (Q): CA 59.420 59.420 59.122 0.298 RESID 902 (Q): CB 27.800 27.800 28.177 -0.377 RESID 902 (Q): H 9.079 9.079 8.596 0.483 RESID 903 (R): N 119.900 119.900 119.124 0.776 RESID 903 (R): HA 4.200 4.200 4.126 0.074 RESID 903 (R): C 179.800 179.800 179.090 0.710 RESID 903 (R): CA 59.440 59.440 59.275 0.165 RESID 903 (R): CB 30.280 30.280 30.159 0.121 RESID 903 (R): H 8.107 8.107 8.081 0.026 RESID 904 (M): N 119.500 119.500 119.271 0.229 RESID 904 (M): HA 4.218 4.218 4.059 0.159 RESID 904 (M): C 177.800 177.800 178.165 -0.365 RESID 904 (M): CA 58.590 58.590 59.565 -0.975 RESID 904 (M): CB 32.280 32.280 32.364 -0.084 RESID 904 (M): H 8.005 8.005 8.005 -0.000 RESID 905 (K): N 121.900 121.900 120.786 1.114 RESID 905 (K): HA 4.369 4.369 4.199 0.170 RESID 905 (K): C 179.300 179.300 179.121 0.179 RESID 905 (K): CA 59.290 59.290 59.644 -0.354 RESID 905 (K): CB 32.420 32.420 32.392 0.028 RESID 905 (K): H 8.465 8.465 8.039 0.426 RESID 906 (E): N 119.200 119.200 118.979 0.221 RESID 906 (E): HA 4.152 4.152 4.056 0.096 RESID 906 (E): C 179.400 179.400 179.421 -0.021 RESID 906 (E): CA 59.360 59.360 59.375 -0.015 RESID 906 (E): CB 29.620 29.620 29.571 0.049 RESID 906 (E): H 8.013 8.013 7.951 0.062 RESID 907 (R): N 120.000 120.000 119.655 0.345 RESID 907 (R): HA 4.161 4.161 3.973 0.188 RESID 907 (R): C 179.800 179.800 179.034 0.766 RESID 907 (R): CA 59.470 59.470 59.661 -0.191 RESID 907 (R): CB 30.060 30.060 30.160 -0.100 RESID 907 (R): H 7.946 7.946 8.552 -0.606 RESID 908 (Q): N 119.300 119.300 118.740 0.560 RESID 908 (Q): HA 4.269 4.269 4.008 0.261 RESID 908 (Q): C 178.400 178.400 178.550 -0.150 RESID 908 (Q): CA 59.410 59.410 59.050 0.360 RESID 908 (Q): CB 29.460 29.460 28.522 0.938 RESID 908 (Q): H 8.639 8.639 8.120 0.519 RESID 909 (E): N 120.300 120.300 120.543 -0.243 RESID 909 (E): HA 4.020 4.020 4.026 -0.006 RESID 909 (E): C 179.700 179.700 179.256 0.444 RESID 909 (E): CA 59.910 59.910 59.357 0.553 RESID 909 (E): CB 29.390 29.390 29.474 -0.083 RESID 909 (E): H 8.346 8.346 7.854 0.492 RESID 910 (L): N 121.100 121.100 119.798 1.302 RESID 910 (L): HA 4.231 4.231 4.026 0.205 RESID 910 (L): C 180.100 180.100 178.963 1.137 RESID 910 (L): CA 58.370 58.370 57.824 0.546 RESID 910 (L): CB 41.490 41.490 41.725 -0.235 RESID 910 (L): H 7.825 7.825 7.957 -0.132 RESID 911 (S): N 116.500 116.500 115.112 1.388 RESID 911 (S): HA 4.322 4.322 4.183 0.139 RESID 911 (S): C 177.300 177.300 176.678 0.622 RESID 911 (S): CA 62.340 62.340 61.671 0.669 RESID 911 (S): CB 62.990 62.990 62.995 -0.005 RESID 911 (S): H 8.142 8.142 7.794 0.348 RESID 912 (L): N 125.300 125.300 121.835 3.465 RESID 912 (L): HA 4.213 4.213 3.977 0.236 RESID 912 (L): C 179.500 179.500 178.846 0.654 RESID 912 (L): CA 58.390 58.390 58.231 0.159 RESID 912 (L): CB 41.620 41.620 41.764 -0.144 RESID 912 (L): H 8.651 8.651 7.878 0.773 RESID 913 (T): N 120.000 120.000 115.886 4.114 RESID 913 (T): HA 3.983 3.983 3.924 0.059 RESID 913 (T): C 176.800 176.800 177.106 -0.306 RESID 913 (T): CA 67.130 67.130 67.356 -0.226 RESID 913 (T): CB 68.680 68.680 68.441 0.239 RESID 913 (T): H 8.419 8.419 7.793 0.626 RESID 914 (E): N 122.200 122.200 121.350 0.850 RESID 914 (E): HA 4.058 4.058 4.055 0.003 RESID 914 (E): C 178.800 178.800 178.769 0.031 RESID 914 (E): CA 59.820 59.820 59.219 0.600 RESID 914 (E): CB 29.600 29.600 29.399 0.201 RESID 914 (E): H 8.189 8.189 8.244 -0.055 RESID 915 (A): N 1.501 1.501 123.713 -122.212 RESID 915 (A): HA 4.217 4.217 4.007 0.210 RESID 915 (A): C 180.700 180.700 179.475 1.225 RESID 915 (A): CA 55.200 55.200 55.312 -0.112 RESID 915 (A): CB 17.900 17.900 18.182 -0.282 RESID 915 (A): H 8.315 8.315 8.468 -0.153 RESID 916 (S): N 115.000 115.000 114.724 0.276 RESID 916 (S): HA 4.233 4.233 4.211 0.022 RESID 916 (S): C 176.700 176.700 176.849 -0.149 RESID 916 (S): CA 62.080 62.080 61.664 0.416 RESID 916 (S): CB 62.710 62.710 62.869 -0.159 RESID 916 (S): H 8.238 8.238 7.893 0.345 RESID 917 (L): N 123.500 123.500 122.400 1.100 RESID 917 (L): HA 4.113 4.113 3.929 0.184 RESID 917 (L): C 180.000 180.000 178.602 1.398 RESID 917 (L): CA 58.180 58.180 57.795 0.385 RESID 917 (L): CB 41.640 41.640 41.723 -0.083 RESID 917 (L): H 7.880 7.880 7.851 0.029 RESID 918 (Q): N 119.000 119.000 119.059 -0.059 RESID 918 (Q): HA 4.100 4.100 3.944 0.156 RESID 918 (Q): C 178.900 178.900 178.307 0.593 RESID 918 (Q): CA 58.910 58.910 59.304 -0.394 RESID 918 (Q): CB 28.290 28.290 28.521 -0.231 RESID 918 (Q): H 8.201 8.201 8.441 -0.240 RESID 919 (K): N 120.300 120.300 120.015 0.285 RESID 919 (K): HA 3.883 3.883 3.982 -0.099 RESID 919 (K): C 177.600 177.600 179.350 -1.750 RESID 919 (K): CA 60.600 60.600 59.618 0.982 RESID 919 (K): CB 32.380 32.380 32.257 0.123 RESID 919 (K): H 8.191 8.191 7.765 0.426 RESID 920 (L): N 119.100 119.100 120.097 -0.997 RESID 920 (L): HA 4.183 4.183 3.966 0.217 RESID 920 (L): C 179.500 179.500 179.139 0.361 RESID 920 (L): CA 58.270 58.270 58.256 0.014 RESID 920 (L): CB 41.850 41.850 41.499 0.351 RESID 920 (L): H 7.738 7.738 7.845 -0.107 RESID 921 (Q): N 117.500 117.500 118.230 -0.730 RESID 921 (Q): HA 4.170 4.170 3.989 0.181 RESID 921 (Q): C 180.000 180.000 178.944 1.056 RESID 921 (Q): CA 59.100 59.100 58.692 0.408 RESID 921 (Q): CB 28.470 28.470 28.246 0.224 RESID 921 (Q): H 7.828 7.828 7.729 0.099 RESID 922 (L): N 121.500 121.500 120.504 0.996 RESID 922 (L): HA 3.964 3.964 3.966 -0.002 RESID 922 (L): C 178.700 178.700 178.891 -0.191 RESID 922 (L): CA 58.160 58.160 58.370 -0.210 RESID 922 (L): CB 43.590 43.590 41.633 1.956 RESID 922 (L): H 8.078 8.078 7.924 0.154 RESID 923 (E): N 120.400 120.400 119.595 0.805 RESID 923 (E): HA 3.896 3.896 3.872 0.024 RESID 923 (E): C 180.100 180.100 179.093 1.007 RESID 923 (E): CA 60.440 60.440 59.737 0.703 RESID 923 (E): CB 29.270 29.270 29.125 0.145 RESID 923 (E): H 8.738 8.738 7.930 0.808 RESID 924 (D): N 120.100 120.100 120.036 0.064 RESID 924 (D): HA 4.470 4.470 4.401 0.069 RESID 924 (D): C 178.800 178.800 178.151 0.649 RESID 924 (D): CA 57.490 57.490 56.994 0.496 RESID 924 (D): CB 40.490 40.490 40.722 -0.232 RESID 924 (D): H 8.102 8.102 7.813 0.289 RESID 925 (K): N 122.500 122.500 120.004 2.496 RESID 925 (K): HA 4.220 4.220 4.057 0.163 RESID 925 (K): C 178.700 178.700 179.051 -0.351 RESID 925 (K): CA 58.620 58.620 59.578 -0.958 RESID 925 (K): CB 31.550 31.550 32.572 -1.022 RESID 925 (K): H 7.825 7.825 7.628 0.197 RESID 926 (V): N 120.000 120.000 119.435 0.565 RESID 926 (V): HA 3.436 3.436 3.605 -0.169 RESID 926 (V): C 177.300 177.300 177.852 -0.552 RESID 926 (V): CA 67.820 67.820 66.675 1.145 RESID 926 (V): CB 31.700 31.700 31.457 0.243 RESID 926 (V): H 8.578 8.578 8.508 0.070 RESID 927 (E): N 118.000 118.000 120.256 -2.256 RESID 927 (E): HA 4.111 4.111 3.832 0.279 RESID 927 (E): C 179.600 179.600 178.662 0.938 RESID 927 (E): CA 59.940 59.940 60.062 -0.122 RESID 927 (E): CB 29.270 29.270 29.605 -0.335 RESID 927 (E): H 7.848 7.848 8.593 -0.745 RESID 928 (E): N 120.900 120.900 118.994 1.906 RESID 928 (E): HA 4.112 4.112 4.103 0.009 RESID 928 (E): C 179.700 179.700 179.486 0.214 RESID 928 (E): CA 59.490 59.490 59.002 0.488 RESID 928 (E): CB 29.820 29.820 29.442 0.378 RESID 928 (E): H 8.139 8.139 7.817 0.322 RESID 929 (L): N 120.600 120.600 120.402 0.198 RESID 929 (L): HA 4.025 4.025 4.174 -0.149 RESID 929 (L): C 179.600 179.600 179.407 0.193 RESID 929 (L): CA 58.060 58.060 57.410 0.650 RESID 929 (L): CB 43.360 43.360 40.948 2.412 RESID 929 (L): H 8.557 8.557 8.555 0.002 RESID 930 (L): N 122.000 122.000 120.717 1.283 RESID 930 (L): HA 4.067 4.067 3.906 0.161 RESID 930 (L): C 180.000 180.000 178.734 1.266 RESID 930 (L): CA 58.290 58.290 58.722 -0.432 RESID 930 (L): CB 42.090 42.090 41.757 0.333 RESID 930 (L): H 9.107 9.107 8.868 0.239 RESID 931 (S): N 114.800 114.800 115.525 -0.725 RESID 931 (S): HA 4.346 4.346 4.176 0.170 RESID 931 (S): C 177.700 177.700 176.788 0.912 RESID 931 (S): CA 61.790 61.790 62.371 -0.581 RESID 931 (S): CB 62.830 62.830 62.667 0.163 RESID 931 (S): H 7.883 7.883 8.093 -0.210 RESID 932 (K): N 122.200 122.200 121.992 0.208 RESID 932 (K): HA 4.220 4.220 4.016 0.204 RESID 932 (K): C 178.800 178.800 178.809 -0.009 RESID 932 (K): CA 59.780 59.780 59.998 -0.218 RESID 932 (K): CB 32.780 32.780 32.327 0.453 RESID 932 (K): H 8.202 8.202 8.302 -0.100 RESID 933 (N): N 119.500 119.500 118.767 0.733 RESID 933 (N): HA 4.401 4.401 4.490 -0.089 RESID 933 (N): C 176.800 176.800 177.577 -0.777 RESID 933 (N): CA 57.330 57.330 55.986 1.344 RESID 933 (N): CB 39.010 39.010 38.114 0.896 RESID 933 (N): H 8.777 8.777 8.585 0.192 RESID 934 (Y): N 120.300 120.300 122.531 -2.231 RESID 934 (Y): HA 4.372 4.372 4.432 -0.060 RESID 934 (Y): C 178.200 178.200 177.897 0.303 RESID 934 (Y): CA 60.840 60.840 61.551 -0.711 RESID 934 (Y): CB 37.930 37.930 38.426 -0.496 RESID 934 (Y): H 8.236 8.236 8.369 -0.133 RESID 935 (H): N 118.000 118.000 119.258 -1.258 RESID 935 (H): HA 4.353 4.353 4.135 0.218 RESID 935 (H): C 178.600 178.600 177.503 1.097 RESID 935 (H): CA 59.910 59.910 59.953 -0.043 RESID 935 (H): CB 29.790 29.790 29.779 0.011 RESID 935 (H): H 7.817 7.817 7.941 -0.124 RESID 936 (L): N 120.500 120.500 119.445 1.055 RESID 936 (L): HA 4.123 4.123 3.859 0.264 RESID 936 (L): C 178.900 178.900 178.444 0.456 RESID 936 (L): CA 58.220 58.220 58.000 0.220 RESID 936 (L): CB 43.640 43.640 41.591 2.049 RESID 936 (L): H 8.522 8.522 8.280 0.242 RESID 937 (E): N 119.600 119.600 120.308 -0.708 RESID 937 (E): HA 3.911 3.911 3.776 0.135 RESID 937 (E): C 180.300 180.300 178.925 1.375 RESID 937 (E): CA 60.280 60.280 59.910 0.370 RESID 937 (E): CB 29.270 29.270 29.271 -0.001 RESID 937 (E): H 8.856 8.856 8.650 0.206 RESID 938 (N): N 118.900 118.900 117.410 1.490 RESID 938 (N): HA 4.434 4.434 4.343 0.091 RESID 938 (N): C 177.900 177.900 177.989 -0.089 RESID 938 (N): CA 56.100 56.100 55.728 0.372 RESID 938 (N): CB 38.010 38.010 37.623 0.387 RESID 938 (N): H 7.735 7.735 7.779 -0.044 RESID 939 (E): N 123.800 123.800 120.140 3.660 RESID 939 (E): HA 4.442 4.442 3.968 0.474 RESID 939 (E): C 178.400 178.400 178.954 -0.554 RESID 939 (E): CA 58.710 58.710 59.257 -0.547 RESID 939 (E): CB 30.130 30.130 29.508 0.622 RESID 939 (E): H 8.098 8.098 7.477 0.621 RESID 940 (V): N 120.000 120.000 117.368 2.632 RESID 940 (V): HA 3.400 3.400 3.724 -0.324 RESID 940 (V): C 177.400 177.400 177.624 -0.224 RESID 940 (V): CA 67.720 67.720 66.425 1.295 RESID 940 (V): CB 31.630 31.630 31.002 0.628 RESID 940 (V): H 8.669 8.669 8.306 0.363 RESID 941 (A): N 119.800 119.800 122.520 -2.720 RESID 941 (A): HA 4.014 4.014 3.913 0.101 RESID 941 (A): C 180.500 180.500 179.368 1.132 RESID 941 (A): CA 55.400 55.400 55.249 0.151 RESID 941 (A): CB 18.030 18.030 17.917 0.113 RESID 941 (A): H 7.725 7.725 8.290 -0.565 RESID 942 (R): N 119.400 119.400 118.972 0.428 RESID 942 (R): HA 3.965 3.965 4.023 -0.058 RESID 942 (R): C 179.300 179.300 178.709 0.591 RESID 942 (R): CA 59.520 59.520 59.150 0.370 RESID 942 (R): CB 30.740 30.740 30.172 0.568 RESID 942 (R): H 7.904 7.904 7.740 0.164 RESID 943 (L): N 120.100 120.100 119.662 0.438 RESID 943 (L): HA 3.972 3.972 3.966 0.006 RESID 943 (L): C 179.300 179.300 178.907 0.393 RESID 943 (L): CA 58.080 58.080 57.492 0.588 RESID 943 (L): CB 43.940 43.940 41.728 2.212 RESID 943 (L): H 8.417 8.417 7.642 0.775 RESID 944 (K): N 118.700 118.700 119.448 -0.748 RESID 944 (K): HA 3.824 3.824 3.919 -0.095 RESID 944 (K): C 179.500 179.500 178.748 0.752 RESID 944 (K): CA 60.800 60.800 59.483 1.317 RESID 944 (K): CB 32.460 32.460 31.824 0.636 RESID 944 (K): H 8.955 8.955 8.401 0.554 RESID 945 (K): N 117.000 117.000 119.042 -2.042 RESID 945 (K): HA 4.164 4.164 4.059 0.105 RESID 945 (K): C 179.000 179.000 179.085 -0.085 RESID 945 (K): CA 58.670 58.670 59.188 -0.518 RESID 945 (K): CB 32.270 32.270 32.284 -0.014 RESID 945 (K): H 7.291 7.291 7.451 -0.160 RESID 946 (L): N 118.700 118.700 119.508 -0.808 RESID 946 (L): HA 4.203 4.203 4.028 0.175 RESID 946 (L): C 179.000 179.000 178.878 0.122 RESID 946 (L): CA 57.120 57.120 57.518 -0.398 RESID 946 (L): CB 42.680 42.680 41.654 1.026 RESID 946 (L): H 7.441 7.441 7.467 -0.026 RESID 947 (V): N 113.800 113.800 116.661 -2.861 RESID 947 (V): HA 4.148 4.148 3.878 0.270 RESID 947 (V): C 176.600 176.600 176.842 -0.242 RESID 947 (V): CA 62.750 62.750 63.672 -0.922 RESID 947 (V): CB 32.620 32.620 32.357 0.263 RESID 947 (V): H 7.677 7.677 7.371 0.306 RESID 948 (G): N 109.600 109.600 106.001 3.599 RESID 948 (G): C 174.200 174.200 173.784 0.416 RESID 948 (G): CA 46.020 46.020 44.756 1.264 RESID 948 (G): H 7.853 7.853 8.189 -0.336 N HA C CA CB H RESID 884 (E): 1.504 0.231 -0.892 -1.515 0.899 0.265 RESID 885 (N): 1.307 0.257 -1.676 -2.007 0.757 0.756 RESID 886 (K): 1.365 0.190 -1.469 -2.023 0.311 0.045 RESID 887 (Q): -0.125 0.122 -1.275 -0.503 0.690 0.495 RESID 888 (V): -0.463 0.183 -0.626 -1.498 0.434 -0.141 RESID 889 (E): 1.203 -0.002 0.019 0.083 0.131 -0.577 RESID 890 (E): 0.000 0.198 -0.875 -0.296 0.040 0.070 RESID 891 (I): -1.019 -0.246 -0.505 1.188 0.123 -0.241 RESID 892 (L): -3.090 0.130 1.766 -0.373 0.182 -0.088 RESID 893 (R): 1.360 0.109 0.627 -0.068 0.035 0.126 RESID 894 (L): 0.937 0.139 0.173 0.145 1.087 0.362 RESID 895 (E): -1.553 0.016 0.815 0.266 0.213 0.157 RESID 896 (K): 1.183 ----- -0.988 -0.667 -0.710 -0.044 RESID 897 (E): 1.175 0.024 0.815 0.934 -0.219 -0.184 RESID 898 (I): -0.159 -0.202 -0.681 1.917 1.046 -0.305 RESID 899 (E): -0.391 0.150 0.645 -0.354 0.144 -0.706 RESID 900 (D): -0.617 0.070 0.801 0.487 0.124 0.469 RESID 901 (L): 1.278 0.039 0.637 0.420 2.062 0.659 RESID 902 (Q): 2.713 0.140 0.121 0.298 -0.377 0.483 RESID 903 (R): 0.776 0.074 0.710 0.165 0.121 0.026 RESID 904 (M): 0.229 0.159 -0.365 -0.975 -0.084 -0.000 RESID 905 (K): 1.114 0.170 0.179 -0.354 0.028 0.426 RESID 906 (E): 0.221 0.096 -0.021 -0.015 0.049 0.062 RESID 907 (R): 0.345 0.188 0.766 -0.191 -0.100 -0.606 RESID 908 (Q): 0.560 0.261 -0.150 0.360 0.938 0.519 RESID 909 (E): -0.243 -0.006 0.444 0.553 -0.083 0.492 RESID 910 (L): 1.302 0.205 1.137 0.546 -0.235 -0.132 RESID 911 (S): 1.388 0.139 0.622 0.669 -0.005 0.348 RESID 912 (L): 3.465 0.236 0.654 0.159 -0.144 0.773 RESID 913 (T): 4.114 0.059 -0.306 -0.226 0.239 0.626 RESID 914 (E): 0.850 0.003 0.031 0.600 0.201 -0.055 RESID 915 (A): -122.212 0.210 1.225 -0.112 -0.282 -0.153 RESID 916 (S): 0.276 0.022 -0.149 0.416 -0.159 0.345 RESID 917 (L): 1.100 0.184 1.398 0.385 -0.083 0.029 RESID 918 (Q): -0.059 0.156 0.593 -0.394 -0.231 -0.240 RESID 919 (K): 0.285 -0.099 -1.750 0.982 0.123 0.426 RESID 920 (L): -0.997 0.217 0.361 0.014 0.351 -0.107 RESID 921 (Q): -0.730 0.181 1.056 0.408 0.224 0.099 RESID 922 (L): 0.996 -0.002 -0.191 -0.210 1.956 0.154 RESID 923 (E): 0.805 0.024 1.007 0.703 0.145 0.808 RESID 924 (D): 0.064 0.069 0.649 0.496 -0.232 0.289 RESID 925 (K): 2.496 0.163 -0.351 -0.958 -1.022 0.197 RESID 926 (V): 0.565 -0.169 -0.552 1.145 0.243 0.070 RESID 927 (E): -2.256 0.279 0.938 -0.122 -0.335 -0.745 RESID 928 (E): 1.906 0.009 0.214 0.488 0.378 0.322 RESID 929 (L): 0.198 -0.149 0.193 0.650 2.412 0.002 RESID 930 (L): 1.283 0.161 1.266 -0.432 0.333 0.239 RESID 931 (S): -0.725 0.170 0.912 -0.581 0.163 -0.210 RESID 932 (K): 0.208 0.204 -0.009 -0.218 0.453 -0.100 RESID 933 (N): 0.733 -0.089 -0.777 1.344 0.896 0.192 RESID 934 (Y): -2.231 -0.060 0.303 -0.711 -0.496 -0.133 RESID 935 (H): -1.258 0.218 1.097 -0.043 0.011 -0.124 RESID 936 (L): 1.055 0.264 0.456 0.220 2.049 0.242 RESID 937 (E): -0.708 0.135 1.375 0.370 -0.001 0.206 RESID 938 (N): 1.490 0.091 -0.089 0.372 0.387 -0.044 RESID 939 (E): 3.660 0.474 -0.554 -0.547 0.622 0.621 RESID 940 (V): 2.632 -0.324 -0.224 1.295 0.628 0.363 RESID 941 (A): -2.720 0.101 1.132 0.151 0.113 -0.565 RESID 942 (R): 0.428 -0.058 0.591 0.370 0.568 0.164 RESID 943 (L): 0.438 0.006 0.393 0.588 2.212 0.775 RESID 944 (K): -0.748 -0.095 0.752 1.317 0.636 0.554 RESID 945 (K): -2.042 0.105 -0.085 -0.518 -0.014 -0.160 RESID 946 (L): -0.808 0.175 0.122 -0.398 1.026 -0.026 RESID 947 (V): -2.861 0.270 -0.242 -0.922 0.263 0.306 RESID 948 (G): 3.599 ----- 0.416 1.264 ----- -0.336 DATA CS_STAT_INFO N RMS: 15.239 ppm Count: 65 Average Difference: 1.468 +/- 15.286 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 65 Average Difference: -0.097 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 66 Average Difference: -0.162 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 66 Average Difference: -0.038 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 65 Average Difference: -0.329 +/- 0.665 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 65 Average Difference: -0.116 +/- 0.364 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 176.915 -1.415 RESID 883 (H): CA 56.720 56.720 59.047 -2.327 RESID 883 (H): CB 30.040 30.040 30.040 0.000 RESID 884 (E): N 121.300 121.300 120.007 1.293 RESID 884 (E): HA 4.223 4.223 3.983 0.240 RESID 884 (E): C 176.600 176.600 178.159 -1.559 RESID 884 (E): CA 57.510 57.510 58.922 -1.412 RESID 884 (E): CB 30.050 30.050 29.271 0.779 RESID 884 (E): H 8.428 8.428 8.152 0.276 RESID 885 (N): N 119.500 119.500 117.545 1.955 RESID 885 (N): HA 4.690 4.690 4.443 0.247 RESID 885 (N): C 175.900 175.900 177.533 -1.633 RESID 885 (N): CA 53.760 53.760 55.308 -1.548 RESID 885 (N): CB 38.730 38.730 38.025 0.705 RESID 885 (N): H 8.474 8.474 7.740 0.734 RESID 886 (K): N 121.700 121.700 120.652 1.048 RESID 886 (K): HA 4.230 4.230 3.972 0.258 RESID 886 (K): C 177.700 177.700 179.050 -1.350 RESID 886 (K): CA 57.740 57.740 59.839 -2.099 RESID 886 (K): CB 32.560 32.560 32.192 0.368 RESID 886 (K): H 8.311 8.311 8.295 0.016 RESID 887 (Q): N 119.600 119.600 119.433 0.167 RESID 887 (Q): HA 4.239 4.239 4.038 0.201 RESID 887 (Q): C 177.200 177.200 178.518 -1.318 RESID 887 (Q): CA 58.230 58.230 58.922 -0.692 RESID 887 (Q): CB 28.910 28.910 28.894 0.016 RESID 887 (Q): H 8.247 8.247 7.729 0.518 RESID 888 (V): N 119.100 119.100 119.255 -0.155 RESID 888 (V): HA 3.782 3.782 3.633 0.149 RESID 888 (V): C 177.600 177.600 178.282 -0.682 RESID 888 (V): CA 65.320 65.320 66.586 -1.266 RESID 888 (V): CB 31.990 31.990 30.878 1.112 RESID 888 (V): H 7.843 7.843 7.989 -0.146 RESID 889 (E): N 120.400 120.400 118.838 1.562 RESID 889 (E): HA 3.978 3.978 4.042 -0.064 RESID 889 (E): C 178.900 178.900 179.073 -0.173 RESID 889 (E): CA 59.640 59.640 59.518 0.122 RESID 889 (E): CB 29.470 29.470 29.160 0.310 RESID 889 (E): H 8.090 8.090 8.632 -0.542 RESID 890 (E): N 120.700 120.700 120.540 0.160 RESID 890 (E): HA 4.264 4.264 4.081 0.183 RESID 890 (E): C 178.200 178.200 179.133 -0.933 RESID 890 (E): CA 59.120 59.120 59.350 -0.230 RESID 890 (E): CB 29.670 29.670 29.565 0.105 RESID 890 (E): H 8.133 8.133 8.106 0.027 RESID 891 (I): N 119.400 119.400 120.691 -1.291 RESID 891 (I): HA 3.551 3.551 3.746 -0.195 RESID 891 (I): C 177.400 177.400 177.956 -0.556 RESID 891 (I): CA 65.820 65.820 64.840 0.980 RESID 891 (I): CB 37.900 37.900 37.910 -0.010 RESID 891 (I): H 7.799 7.799 8.195 -0.396 RESID 892 (L): N 118.400 118.400 119.706 -1.306 RESID 892 (L): HA 4.108 4.108 3.835 0.273 RESID 892 (L): C 180.100 180.100 179.104 0.996 RESID 892 (L): CA 58.070 58.070 58.337 -0.267 RESID 892 (L): CB 41.690 41.690 41.267 0.423 RESID 892 (L): H 7.814 7.814 7.828 -0.014 RESID 893 (R): N 119.900 119.900 119.026 0.874 RESID 893 (R): HA 4.029 4.029 4.012 0.017 RESID 893 (R): C 179.500 179.500 178.886 0.614 RESID 893 (R): CA 59.790 59.790 59.570 0.220 RESID 893 (R): CB 30.140 30.140 30.018 0.122 RESID 893 (R): H 7.918 7.918 7.694 0.224 RESID 894 (L): N 121.300 121.300 120.251 1.049 RESID 894 (L): HA 4.075 4.075 4.012 0.063 RESID 894 (L): C 179.200 179.200 179.090 0.110 RESID 894 (L): CA 58.130 58.130 57.974 0.156 RESID 894 (L): CB 42.510 42.510 41.555 0.955 RESID 894 (L): H 8.236 8.236 7.897 0.339 RESID 895 (E): N 118.200 118.200 119.646 -1.446 RESID 895 (E): HA 3.962 3.962 3.976 -0.014 RESID 895 (E): C 180.100 180.100 179.370 0.730 RESID 895 (E): CA 60.270 60.270 59.877 0.393 RESID 895 (E): CB 29.500 29.500 29.271 0.229 RESID 895 (E): H 8.780 8.780 8.071 0.709 RESID 896 (K): N 120.600 120.600 119.366 1.234 RESID 896 (K): C 178.300 178.300 178.938 -0.638 RESID 896 (K): CA 58.980 58.980 59.561 -0.581 RESID 896 (K): CB 31.840 31.840 32.676 -0.836 RESID 896 (K): H 7.884 7.884 7.864 0.020 RESID 897 (E): N 121.100 121.100 120.000 1.100 RESID 897 (E): HA 4.155 4.155 4.066 0.089 RESID 897 (E): C 179.800 179.800 178.833 0.967 RESID 897 (E): CA 59.870 59.870 59.361 0.509 RESID 897 (E): CB 29.230 29.230 29.778 -0.548 RESID 897 (E): H 7.913 7.913 8.232 -0.319 RESID 898 (I): N 120.000 120.000 120.638 -0.638 RESID 898 (I): HA 3.535 3.535 3.714 -0.179 RESID 898 (I): C 177.300 177.300 177.130 0.170 RESID 898 (I): CA 66.300 66.300 64.072 2.228 RESID 898 (I): CB 38.130 38.130 38.161 -0.031 RESID 898 (I): H 8.274 8.274 8.468 -0.194 RESID 899 (E): N 120.400 120.400 120.122 0.278 RESID 899 (E): HA 4.024 4.024 4.034 -0.010 RESID 899 (E): C 179.400 179.400 178.392 1.008 RESID 899 (E): CA 59.890 59.890 59.709 0.181 RESID 899 (E): CB 29.530 29.530 29.253 0.277 RESID 899 (E): H 7.891 7.891 7.890 0.001 RESID 900 (D): N 119.600 119.600 120.461 -0.861 RESID 900 (D): HA 4.464 4.464 4.404 0.060 RESID 900 (D): C 179.800 179.800 178.691 1.109 RESID 900 (D): CA 57.710 57.710 56.860 0.850 RESID 900 (D): CB 40.560 40.560 40.648 -0.088 RESID 900 (D): H 8.231 8.231 7.679 0.552 RESID 901 (L): N 122.200 122.200 119.919 2.281 RESID 901 (L): HA 4.122 4.122 3.968 0.154 RESID 901 (L): C 179.900 179.900 179.423 0.477 RESID 901 (L): CA 58.370 58.370 57.717 0.653 RESID 901 (L): CB 43.750 43.750 41.688 2.062 RESID 901 (L): H 8.470 8.470 7.642 0.828 RESID 902 (Q): N 121.000 121.000 118.359 2.641 RESID 902 (Q): HA 4.093 4.093 3.891 0.202 RESID 902 (Q): C 179.100 179.100 178.638 0.462 RESID 902 (Q): CA 59.420 59.420 59.710 -0.290 RESID 902 (Q): CB 27.800 27.800 28.545 -0.745 RESID 902 (Q): H 9.079 9.079 8.244 0.835 RESID 903 (R): N 119.900 119.900 118.974 0.926 RESID 903 (R): HA 4.200 4.200 4.098 0.102 RESID 903 (R): C 179.800 179.800 179.072 0.728 RESID 903 (R): CA 59.440 59.440 59.423 0.017 RESID 903 (R): CB 30.280 30.280 30.195 0.085 RESID 903 (R): H 8.107 8.107 7.997 0.110 RESID 904 (M): N 119.500 119.500 119.201 0.299 RESID 904 (M): HA 4.218 4.218 4.081 0.137 RESID 904 (M): C 177.800 177.800 178.300 -0.500 RESID 904 (M): CA 58.590 58.590 59.513 -0.923 RESID 904 (M): CB 32.280 32.280 32.419 -0.139 RESID 904 (M): H 8.005 8.005 8.086 -0.081 RESID 905 (K): N 121.900 121.900 120.158 1.742 RESID 905 (K): HA 4.369 4.369 3.970 0.399 RESID 905 (K): C 179.300 179.300 178.835 0.465 RESID 905 (K): CA 59.290 59.290 59.840 -0.550 RESID 905 (K): CB 32.420 32.420 32.389 0.031 RESID 905 (K): H 8.465 8.465 8.231 0.234 RESID 906 (E): N 119.200 119.200 119.218 -0.018 RESID 906 (E): HA 4.152 4.152 4.061 0.091 RESID 906 (E): C 179.400 179.400 179.417 -0.017 RESID 906 (E): CA 59.360 59.360 59.485 -0.125 RESID 906 (E): CB 29.620 29.620 29.624 -0.004 RESID 906 (E): H 8.013 8.013 8.332 -0.319 RESID 907 (R): N 120.000 120.000 119.489 0.511 RESID 907 (R): HA 4.161 4.161 3.994 0.167 RESID 907 (R): C 179.800 179.800 179.143 0.657 RESID 907 (R): CA 59.470 59.470 59.576 -0.106 RESID 907 (R): CB 30.060 30.060 30.115 -0.055 RESID 907 (R): H 7.946 7.946 8.570 -0.624 RESID 908 (Q): N 119.300 119.300 118.273 1.027 RESID 908 (Q): HA 4.269 4.269 4.082 0.187 RESID 908 (Q): C 178.400 178.400 178.470 -0.070 RESID 908 (Q): CA 59.410 59.410 58.681 0.729 RESID 908 (Q): CB 29.460 29.460 28.389 1.071 RESID 908 (Q): H 8.639 8.639 8.041 0.598 RESID 909 (E): N 120.300 120.300 120.602 -0.302 RESID 909 (E): HA 4.020 4.020 4.042 -0.022 RESID 909 (E): C 179.700 179.700 179.342 0.358 RESID 909 (E): CA 59.910 59.910 59.315 0.595 RESID 909 (E): CB 29.390 29.390 29.465 -0.076 RESID 909 (E): H 8.346 8.346 7.945 0.401 RESID 910 (L): N 121.100 121.100 120.123 0.977 RESID 910 (L): HA 4.231 4.231 4.013 0.218 RESID 910 (L): C 180.100 180.100 179.024 1.076 RESID 910 (L): CA 58.370 58.370 57.942 0.428 RESID 910 (L): CB 41.490 41.490 41.806 -0.316 RESID 910 (L): H 7.825 7.825 8.127 -0.302 RESID 911 (S): N 116.500 116.500 115.821 0.679 RESID 911 (S): HA 4.322 4.322 4.129 0.193 RESID 911 (S): C 177.300 177.300 176.806 0.494 RESID 911 (S): CA 62.340 62.340 62.228 0.112 RESID 911 (S): CB 62.990 62.990 63.100 -0.110 RESID 911 (S): H 8.142 8.142 7.786 0.356 RESID 912 (L): N 125.300 125.300 122.081 3.219 RESID 912 (L): HA 4.213 4.213 4.071 0.142 RESID 912 (L): C 179.500 179.500 178.780 0.720 RESID 912 (L): CA 58.390 58.390 58.267 0.122 RESID 912 (L): CB 41.620 41.620 41.683 -0.063 RESID 912 (L): H 8.651 8.651 8.053 0.598 RESID 913 (T): N 120.000 120.000 116.446 3.554 RESID 913 (T): HA 3.983 3.983 3.929 0.054 RESID 913 (T): C 176.800 176.800 176.731 0.069 RESID 913 (T): CA 67.130 67.130 67.558 -0.429 RESID 913 (T): CB 68.680 68.680 68.205 0.475 RESID 913 (T): H 8.419 8.419 7.919 0.500 RESID 914 (E): N 122.200 122.200 121.220 0.980 RESID 914 (E): HA 4.058 4.058 4.009 0.049 RESID 914 (E): C 178.800 178.800 178.832 -0.032 RESID 914 (E): CA 59.820 59.820 59.337 0.483 RESID 914 (E): CB 29.600 29.600 29.481 0.119 RESID 914 (E): H 8.189 8.189 7.859 0.330 RESID 915 (A): N 1.501 1.501 122.076 -120.575 RESID 915 (A): HA 4.217 4.217 4.070 0.147 RESID 915 (A): C 180.700 180.700 179.849 0.851 RESID 915 (A): CA 55.200 55.200 55.012 0.188 RESID 915 (A): CB 17.900 17.900 18.248 -0.348 RESID 915 (A): H 8.315 8.315 7.941 0.374 RESID 916 (S): N 115.000 115.000 115.630 -0.630 RESID 916 (S): HA 4.233 4.233 4.150 0.083 RESID 916 (S): C 176.700 176.700 176.663 0.037 RESID 916 (S): CA 62.080 62.080 62.457 -0.377 RESID 916 (S): CB 62.710 62.710 62.927 -0.217 RESID 916 (S): H 8.238 8.238 8.266 -0.028 RESID 917 (L): N 123.500 123.500 121.511 1.989 RESID 917 (L): HA 4.113 4.113 4.037 0.076 RESID 917 (L): C 180.000 180.000 178.874 1.126 RESID 917 (L): CA 58.180 58.180 57.982 0.198 RESID 917 (L): CB 41.640 41.640 40.988 0.652 RESID 917 (L): H 7.880 7.880 7.742 0.138 RESID 918 (Q): N 119.000 119.000 118.390 0.610 RESID 918 (Q): HA 4.100 4.100 3.967 0.133 RESID 918 (Q): C 178.900 178.900 178.754 0.146 RESID 918 (Q): CA 58.910 58.910 58.808 0.102 RESID 918 (Q): CB 28.290 28.290 28.096 0.194 RESID 918 (Q): H 8.201 8.201 7.760 0.441 RESID 919 (K): N 120.300 120.300 119.678 0.622 RESID 919 (K): HA 3.883 3.883 4.054 -0.171 RESID 919 (K): C 177.600 177.600 179.211 -1.611 RESID 919 (K): CA 60.600 60.600 58.383 2.217 RESID 919 (K): CB 32.380 32.380 31.913 0.467 RESID 919 (K): H 8.191 8.191 7.791 0.400 RESID 920 (L): N 119.100 119.100 120.202 -1.102 RESID 920 (L): HA 4.183 4.183 3.969 0.214 RESID 920 (L): C 179.500 179.500 178.898 0.602 RESID 920 (L): CA 58.270 58.270 58.629 -0.359 RESID 920 (L): CB 41.850 41.850 41.481 0.369 RESID 920 (L): H 7.738 7.738 7.887 -0.149 RESID 921 (Q): N 117.500 117.500 118.103 -0.603 RESID 921 (Q): HA 4.170 4.170 4.036 0.134 RESID 921 (Q): C 180.000 180.000 178.899 1.101 RESID 921 (Q): CA 59.100 59.100 58.293 0.807 RESID 921 (Q): CB 28.470 28.470 28.319 0.151 RESID 921 (Q): H 7.828 7.828 7.700 0.128 RESID 922 (L): N 121.500 121.500 120.397 1.103 RESID 922 (L): HA 3.964 3.964 3.972 -0.008 RESID 922 (L): C 178.700 178.700 178.976 -0.276 RESID 922 (L): CA 58.160 58.160 58.219 -0.059 RESID 922 (L): CB 43.590 43.590 41.581 2.009 RESID 922 (L): H 8.078 8.078 7.769 0.309 RESID 923 (E): N 120.400 120.400 119.738 0.662 RESID 923 (E): HA 3.896 3.896 3.910 -0.014 RESID 923 (E): C 180.100 180.100 179.135 0.965 RESID 923 (E): CA 60.440 60.440 59.757 0.683 RESID 923 (E): CB 29.270 29.270 29.168 0.102 RESID 923 (E): H 8.738 8.738 8.034 0.704 RESID 924 (D): N 120.100 120.100 120.004 0.096 RESID 924 (D): HA 4.470 4.470 4.400 0.070 RESID 924 (D): C 178.800 178.800 178.502 0.298 RESID 924 (D): CA 57.490 57.490 57.064 0.426 RESID 924 (D): CB 40.490 40.490 40.257 0.233 RESID 924 (D): H 8.102 8.102 7.864 0.238 RESID 925 (K): N 122.500 122.500 121.412 1.088 RESID 925 (K): HA 4.220 4.220 4.035 0.185 RESID 925 (K): C 178.700 178.700 178.844 -0.144 RESID 925 (K): CA 58.620 58.620 59.397 -0.777 RESID 925 (K): CB 31.550 31.550 32.567 -1.017 RESID 925 (K): H 7.825 7.825 7.501 0.324 RESID 926 (V): N 120.000 120.000 119.291 0.709 RESID 926 (V): HA 3.436 3.436 3.646 -0.210 RESID 926 (V): C 177.300 177.300 177.793 -0.493 RESID 926 (V): CA 67.820 67.820 66.859 0.961 RESID 926 (V): CB 31.700 31.700 31.244 0.457 RESID 926 (V): H 8.578 8.578 8.041 0.537 RESID 927 (E): N 118.000 118.000 120.876 -2.876 RESID 927 (E): HA 4.111 4.111 3.898 0.213 RESID 927 (E): C 179.600 179.600 178.711 0.889 RESID 927 (E): CA 59.940 59.940 60.327 -0.387 RESID 927 (E): CB 29.270 29.270 29.437 -0.167 RESID 927 (E): H 7.848 7.848 8.742 -0.894 RESID 928 (E): N 120.900 120.900 119.858 1.042 RESID 928 (E): HA 4.112 4.112 4.040 0.072 RESID 928 (E): C 179.700 179.700 179.393 0.307 RESID 928 (E): CA 59.490 59.490 59.252 0.238 RESID 928 (E): CB 29.820 29.820 29.567 0.253 RESID 928 (E): H 8.139 8.139 7.995 0.144 RESID 929 (L): N 120.600 120.600 120.180 0.420 RESID 929 (L): HA 4.025 4.025 4.135 -0.110 RESID 929 (L): C 179.600 179.600 179.247 0.353 RESID 929 (L): CA 58.060 58.060 57.670 0.390 RESID 929 (L): CB 43.360 43.360 41.206 2.155 RESID 929 (L): H 8.557 8.557 7.880 0.677 RESID 930 (L): N 122.000 122.000 121.405 0.595 RESID 930 (L): HA 4.067 4.067 4.015 0.052 RESID 930 (L): C 180.000 180.000 179.143 0.857 RESID 930 (L): CA 58.290 58.290 58.137 0.153 RESID 930 (L): CB 42.090 42.090 41.953 0.137 RESID 930 (L): H 9.107 9.107 8.689 0.418 RESID 931 (S): N 114.800 114.800 114.812 -0.012 RESID 931 (S): HA 4.346 4.346 4.197 0.149 RESID 931 (S): C 177.700 177.700 177.053 0.647 RESID 931 (S): CA 61.790 61.790 62.138 -0.347 RESID 931 (S): CB 62.830 62.830 62.906 -0.076 RESID 931 (S): H 7.883 7.883 8.260 -0.377 RESID 932 (K): N 122.200 122.200 121.878 0.322 RESID 932 (K): HA 4.220 4.220 4.091 0.129 RESID 932 (K): C 178.800 178.800 179.090 -0.290 RESID 932 (K): CA 59.780 59.780 59.948 -0.168 RESID 932 (K): CB 32.780 32.780 32.291 0.489 RESID 932 (K): H 8.202 8.202 8.178 0.024 RESID 933 (N): N 119.500 119.500 119.064 0.436 RESID 933 (N): HA 4.401 4.401 4.406 -0.005 RESID 933 (N): C 176.800 176.800 177.661 -0.861 RESID 933 (N): CA 57.330 57.330 56.399 0.931 RESID 933 (N): CB 39.010 39.010 38.511 0.499 RESID 933 (N): H 8.777 8.777 8.548 0.229 RESID 934 (Y): N 120.300 120.300 121.482 -1.182 RESID 934 (Y): HA 4.372 4.372 4.103 0.269 RESID 934 (Y): C 178.200 178.200 177.037 1.163 RESID 934 (Y): CA 60.840 60.840 61.139 -0.299 RESID 934 (Y): CB 37.930 37.930 38.375 -0.445 RESID 934 (Y): H 8.236 8.236 8.026 0.210 RESID 935 (H): N 118.000 118.000 119.017 -1.017 RESID 935 (H): HA 4.353 4.353 3.966 0.387 RESID 935 (H): C 178.600 178.600 177.575 1.025 RESID 935 (H): CA 59.910 59.910 59.395 0.515 RESID 935 (H): CB 29.790 29.790 30.540 -0.750 RESID 935 (H): H 7.817 7.817 7.848 -0.031 RESID 936 (L): N 120.500 120.500 120.252 0.248 RESID 936 (L): HA 4.123 4.123 3.883 0.240 RESID 936 (L): C 178.900 178.900 178.992 -0.092 RESID 936 (L): CA 58.220 58.220 57.838 0.382 RESID 936 (L): CB 43.640 43.640 41.719 1.921 RESID 936 (L): H 8.522 8.522 8.701 -0.179 RESID 937 (E): N 119.600 119.600 119.533 0.067 RESID 937 (E): HA 3.911 3.911 3.872 0.039 RESID 937 (E): C 180.300 180.300 179.386 0.914 RESID 937 (E): CA 60.280 60.280 59.684 0.596 RESID 937 (E): CB 29.270 29.270 28.952 0.318 RESID 937 (E): H 8.856 8.856 8.705 0.151 RESID 938 (N): N 118.900 118.900 117.867 1.033 RESID 938 (N): HA 4.434 4.434 4.406 0.028 RESID 938 (N): C 177.900 177.900 178.043 -0.143 RESID 938 (N): CA 56.100 56.100 55.729 0.371 RESID 938 (N): CB 38.010 38.010 37.891 0.119 RESID 938 (N): H 7.735 7.735 7.863 -0.128 RESID 939 (E): N 123.800 123.800 120.647 3.153 RESID 939 (E): HA 4.442 4.442 3.953 0.489 RESID 939 (E): C 178.400 178.400 179.016 -0.616 RESID 939 (E): CA 58.710 58.710 59.349 -0.639 RESID 939 (E): CB 30.130 30.130 29.792 0.338 RESID 939 (E): H 8.098 8.098 7.568 0.530 RESID 940 (V): N 120.000 120.000 116.558 3.442 RESID 940 (V): HA 3.400 3.400 3.685 -0.285 RESID 940 (V): C 177.400 177.400 177.655 -0.255 RESID 940 (V): CA 67.720 67.720 66.182 1.538 RESID 940 (V): CB 31.630 31.630 31.472 0.158 RESID 940 (V): H 8.669 8.669 8.387 0.282 RESID 941 (A): N 119.800 119.800 123.187 -3.387 RESID 941 (A): HA 4.014 4.014 3.979 0.035 RESID 941 (A): C 180.500 180.500 179.279 1.221 RESID 941 (A): CA 55.400 55.400 55.077 0.323 RESID 941 (A): CB 18.030 18.030 18.307 -0.277 RESID 941 (A): H 7.725 7.725 8.460 -0.735 RESID 942 (R): N 119.400 119.400 119.050 0.350 RESID 942 (R): HA 3.965 3.965 4.037 -0.072 RESID 942 (R): C 179.300 179.300 178.752 0.548 RESID 942 (R): CA 59.520 59.520 59.177 0.343 RESID 942 (R): CB 30.740 30.740 30.166 0.574 RESID 942 (R): H 7.904 7.904 7.769 0.135 RESID 943 (L): N 120.100 120.100 119.642 0.458 RESID 943 (L): HA 3.972 3.972 3.979 -0.007 RESID 943 (L): C 179.300 179.300 178.921 0.379 RESID 943 (L): CA 58.080 58.080 57.523 0.557 RESID 943 (L): CB 43.940 43.940 41.816 2.123 RESID 943 (L): H 8.417 8.417 7.631 0.786 RESID 944 (K): N 118.700 118.700 119.378 -0.678 RESID 944 (K): HA 3.824 3.824 3.912 -0.088 RESID 944 (K): C 179.500 179.500 178.787 0.713 RESID 944 (K): CA 60.800 60.800 59.923 0.877 RESID 944 (K): CB 32.460 32.460 32.128 0.332 RESID 944 (K): H 8.955 8.955 8.444 0.511 RESID 945 (K): N 117.000 117.000 118.737 -1.737 RESID 945 (K): HA 4.164 4.164 4.127 0.037 RESID 945 (K): C 179.000 179.000 178.879 0.121 RESID 945 (K): CA 58.670 58.670 59.036 -0.366 RESID 945 (K): CB 32.270 32.270 32.246 0.024 RESID 945 (K): H 7.291 7.291 7.779 -0.488 RESID 946 (L): N 118.700 118.700 118.785 -0.085 RESID 946 (L): HA 4.203 4.203 4.016 0.187 RESID 946 (L): C 179.000 179.000 179.131 -0.131 RESID 946 (L): CA 57.120 57.120 57.157 -0.037 RESID 946 (L): CB 42.680 42.680 41.810 0.870 RESID 946 (L): H 7.441 7.441 7.389 0.052 RESID 947 (V): N 113.800 113.800 116.194 -2.394 RESID 947 (V): HA 4.148 4.148 3.795 0.353 RESID 947 (V): C 176.600 176.600 176.697 -0.097 RESID 947 (V): CA 62.750 62.750 64.143 -1.393 RESID 947 (V): CB 32.620 32.620 32.291 0.329 RESID 947 (V): H 7.677 7.677 7.409 0.268 RESID 948 (G): N 109.600 109.600 105.136 4.464 RESID 948 (G): C 174.200 174.200 172.651 1.549 RESID 948 (G): CA 46.020 46.020 46.110 -0.090 RESID 948 (G): H 7.853 7.853 8.298 -0.445 N HA C CA CB H RESID 884 (E): 1.293 0.240 -1.559 -1.412 0.779 0.276 RESID 885 (N): 1.955 0.247 -1.633 -1.548 0.705 0.734 RESID 886 (K): 1.048 0.258 -1.350 -2.099 0.368 0.016 RESID 887 (Q): 0.167 0.201 -1.318 -0.692 0.016 0.518 RESID 888 (V): -0.155 0.149 -0.682 -1.266 1.112 -0.146 RESID 889 (E): 1.562 -0.064 -0.173 0.122 0.310 -0.542 RESID 890 (E): 0.160 0.183 -0.933 -0.230 0.105 0.027 RESID 891 (I): -1.291 -0.195 -0.556 0.980 -0.010 -0.396 RESID 892 (L): -1.306 0.273 0.996 -0.267 0.423 -0.014 RESID 893 (R): 0.874 0.017 0.614 0.220 0.122 0.224 RESID 894 (L): 1.049 0.063 0.110 0.156 0.955 0.339 RESID 895 (E): -1.446 -0.014 0.730 0.393 0.229 0.709 RESID 896 (K): 1.234 ----- -0.638 -0.581 -0.836 0.020 RESID 897 (E): 1.100 0.089 0.967 0.509 -0.548 -0.319 RESID 898 (I): -0.638 -0.179 0.170 2.228 -0.031 -0.194 RESID 899 (E): 0.278 -0.010 1.008 0.181 0.277 0.001 RESID 900 (D): -0.861 0.060 1.109 0.850 -0.088 0.552 RESID 901 (L): 2.281 0.154 0.477 0.653 2.062 0.828 RESID 902 (Q): 2.641 0.202 0.462 -0.290 -0.745 0.835 RESID 903 (R): 0.926 0.102 0.728 0.017 0.085 0.110 RESID 904 (M): 0.299 0.137 -0.500 -0.923 -0.139 -0.081 RESID 905 (K): 1.742 0.399 0.465 -0.550 0.031 0.234 RESID 906 (E): -0.018 0.091 -0.017 -0.125 -0.004 -0.319 RESID 907 (R): 0.511 0.167 0.657 -0.106 -0.055 -0.624 RESID 908 (Q): 1.027 0.187 -0.070 0.729 1.071 0.598 RESID 909 (E): -0.302 -0.022 0.358 0.595 -0.076 0.401 RESID 910 (L): 0.977 0.218 1.076 0.428 -0.316 -0.302 RESID 911 (S): 0.679 0.193 0.494 0.112 -0.110 0.356 RESID 912 (L): 3.219 0.142 0.720 0.122 -0.063 0.598 RESID 913 (T): 3.554 0.054 0.069 -0.429 0.475 0.500 RESID 914 (E): 0.980 0.049 -0.032 0.483 0.119 0.330 RESID 915 (A): -120.575 0.147 0.851 0.188 -0.348 0.374 RESID 916 (S): -0.630 0.083 0.037 -0.377 -0.217 -0.028 RESID 917 (L): 1.989 0.076 1.126 0.198 0.652 0.138 RESID 918 (Q): 0.610 0.133 0.146 0.102 0.194 0.441 RESID 919 (K): 0.622 -0.171 -1.611 2.217 0.467 0.400 RESID 920 (L): -1.102 0.214 0.602 -0.359 0.369 -0.149 RESID 921 (Q): -0.603 0.134 1.101 0.807 0.151 0.128 RESID 922 (L): 1.103 -0.008 -0.276 -0.059 2.009 0.309 RESID 923 (E): 0.662 -0.014 0.965 0.683 0.102 0.704 RESID 924 (D): 0.096 0.070 0.298 0.426 0.233 0.238 RESID 925 (K): 1.088 0.185 -0.144 -0.777 -1.017 0.324 RESID 926 (V): 0.709 -0.210 -0.493 0.961 0.457 0.537 RESID 927 (E): -2.876 0.213 0.889 -0.387 -0.167 -0.894 RESID 928 (E): 1.042 0.072 0.307 0.238 0.253 0.144 RESID 929 (L): 0.420 -0.110 0.353 0.390 2.155 0.677 RESID 930 (L): 0.595 0.052 0.857 0.153 0.137 0.418 RESID 931 (S): -0.012 0.149 0.647 -0.347 -0.076 -0.377 RESID 932 (K): 0.322 0.129 -0.290 -0.168 0.489 0.024 RESID 933 (N): 0.436 -0.005 -0.861 0.931 0.499 0.229 RESID 934 (Y): -1.182 0.269 1.163 -0.299 -0.445 0.210 RESID 935 (H): -1.017 0.387 1.025 0.515 -0.750 -0.031 RESID 936 (L): 0.248 0.240 -0.092 0.382 1.921 -0.179 RESID 937 (E): 0.067 0.039 0.914 0.596 0.318 0.151 RESID 938 (N): 1.033 0.028 -0.143 0.371 0.119 -0.128 RESID 939 (E): 3.153 0.489 -0.616 -0.639 0.338 0.530 RESID 940 (V): 3.442 -0.285 -0.255 1.538 0.158 0.282 RESID 941 (A): -3.387 0.035 1.221 0.323 -0.277 -0.735 RESID 942 (R): 0.350 -0.072 0.548 0.343 0.574 0.135 RESID 943 (L): 0.458 -0.007 0.379 0.557 2.123 0.786 RESID 944 (K): -0.678 -0.088 0.713 0.877 0.332 0.511 RESID 945 (K): -1.737 0.037 0.121 -0.366 0.024 -0.488 RESID 946 (L): -0.085 0.187 -0.131 -0.037 0.870 0.052 RESID 947 (V): -2.394 0.353 -0.097 -1.393 0.329 0.268 RESID 948 (G): 4.464 ----- 1.549 -0.090 ----- -0.445 DATA CS_STAT_INFO N RMS: 15.032 ppm Count: 65 Average Difference: 1.382 +/- 15.085 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 65 Average Difference: -0.094 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 66 Average Difference: -0.169 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 66 Average Difference: -0.052 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 65 Average Difference: -0.280 +/- 0.665 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 65 Average Difference: -0.151 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.536 -2.036 RESID 883 (H): CA 56.720 56.720 59.347 -2.627 RESID 883 (H): CB 30.040 30.040 29.666 0.374 RESID 884 (E): N 121.300 121.300 119.988 1.312 RESID 884 (E): HA 4.223 4.223 4.071 0.152 RESID 884 (E): C 176.600 176.600 178.033 -1.433 RESID 884 (E): CA 57.510 57.510 58.917 -1.407 RESID 884 (E): CB 30.050 30.050 29.068 0.982 RESID 884 (E): H 8.428 8.428 9.047 -0.619 RESID 885 (N): N 119.500 119.500 118.247 1.253 RESID 885 (N): HA 4.690 4.690 4.392 0.298 RESID 885 (N): C 175.900 175.900 177.514 -1.614 RESID 885 (N): CA 53.760 53.760 55.772 -2.012 RESID 885 (N): CB 38.730 38.730 38.335 0.395 RESID 885 (N): H 8.474 8.474 7.750 0.724 RESID 886 (K): N 121.700 121.700 120.230 1.470 RESID 886 (K): HA 4.230 4.230 4.029 0.201 RESID 886 (K): C 177.700 177.700 179.134 -1.434 RESID 886 (K): CA 57.740 57.740 60.013 -2.273 RESID 886 (K): CB 32.560 32.560 32.273 0.287 RESID 886 (K): H 8.311 8.311 8.217 0.094 RESID 887 (Q): N 119.600 119.600 119.092 0.508 RESID 887 (Q): HA 4.239 4.239 4.069 0.170 RESID 887 (Q): C 177.200 177.200 178.536 -1.336 RESID 887 (Q): CA 58.230 58.230 58.818 -0.588 RESID 887 (Q): CB 28.910 28.910 28.744 0.166 RESID 887 (Q): H 8.247 8.247 7.675 0.572 RESID 888 (V): N 119.100 119.100 119.359 -0.259 RESID 888 (V): HA 3.782 3.782 3.638 0.144 RESID 888 (V): C 177.600 177.600 178.283 -0.683 RESID 888 (V): CA 65.320 65.320 66.348 -1.028 RESID 888 (V): CB 31.990 31.990 31.055 0.935 RESID 888 (V): H 7.843 7.843 8.016 -0.173 RESID 889 (E): N 120.400 120.400 119.964 0.436 RESID 889 (E): HA 3.978 3.978 3.983 -0.005 RESID 889 (E): C 178.900 178.900 178.925 -0.025 RESID 889 (E): CA 59.640 59.640 59.849 -0.209 RESID 889 (E): CB 29.470 29.470 29.389 0.081 RESID 889 (E): H 8.090 8.090 8.731 -0.641 RESID 890 (E): N 120.700 120.700 120.235 0.465 RESID 890 (E): HA 4.264 4.264 4.111 0.153 RESID 890 (E): C 178.200 178.200 178.979 -0.779 RESID 890 (E): CA 59.120 59.120 59.083 0.037 RESID 890 (E): CB 29.670 29.670 29.286 0.384 RESID 890 (E): H 8.133 8.133 8.227 -0.094 RESID 891 (I): N 119.400 119.400 120.506 -1.106 RESID 891 (I): HA 3.551 3.551 3.793 -0.242 RESID 891 (I): C 177.400 177.400 177.796 -0.396 RESID 891 (I): CA 65.820 65.820 64.659 1.161 RESID 891 (I): CB 37.900 37.900 37.884 0.016 RESID 891 (I): H 7.799 7.799 8.060 -0.261 RESID 892 (L): N 118.400 118.400 121.439 -3.039 RESID 892 (L): HA 4.108 4.108 4.000 0.108 RESID 892 (L): C 180.100 180.100 178.360 1.740 RESID 892 (L): CA 58.070 58.070 58.259 -0.189 RESID 892 (L): CB 41.690 41.690 41.544 0.146 RESID 892 (L): H 7.814 7.814 7.889 -0.075 RESID 893 (R): N 119.900 119.900 118.828 1.072 RESID 893 (R): HA 4.029 4.029 3.992 0.037 RESID 893 (R): C 179.500 179.500 178.903 0.597 RESID 893 (R): CA 59.790 59.790 59.789 0.001 RESID 893 (R): CB 30.140 30.140 30.008 0.132 RESID 893 (R): H 7.918 7.918 7.811 0.107 RESID 894 (L): N 121.300 121.300 120.376 0.924 RESID 894 (L): HA 4.075 4.075 4.046 0.029 RESID 894 (L): C 179.200 179.200 179.343 -0.143 RESID 894 (L): CA 58.130 58.130 57.847 0.283 RESID 894 (L): CB 42.510 42.510 41.640 0.870 RESID 894 (L): H 8.236 8.236 7.983 0.253 RESID 895 (E): N 118.200 118.200 119.423 -1.223 RESID 895 (E): HA 3.962 3.962 3.957 0.005 RESID 895 (E): C 180.100 180.100 179.207 0.893 RESID 895 (E): CA 60.270 60.270 59.993 0.277 RESID 895 (E): CB 29.500 29.500 29.373 0.127 RESID 895 (E): H 8.780 8.780 8.272 0.508 RESID 896 (K): N 120.600 120.600 119.654 0.946 RESID 896 (K): C 178.300 178.300 179.312 -1.012 RESID 896 (K): CA 58.980 58.980 59.575 -0.595 RESID 896 (K): CB 31.840 31.840 32.672 -0.832 RESID 896 (K): H 7.884 7.884 7.916 -0.032 RESID 897 (E): N 121.100 121.100 120.064 1.036 RESID 897 (E): HA 4.155 4.155 4.049 0.106 RESID 897 (E): C 179.800 179.800 179.089 0.711 RESID 897 (E): CA 59.870 59.870 59.249 0.621 RESID 897 (E): CB 29.230 29.230 29.756 -0.526 RESID 897 (E): H 7.913 7.913 8.304 -0.391 RESID 898 (I): N 120.000 120.000 120.679 -0.679 RESID 898 (I): HA 3.535 3.535 3.706 -0.171 RESID 898 (I): C 177.300 177.300 177.313 -0.013 RESID 898 (I): CA 66.300 66.300 64.110 2.190 RESID 898 (I): CB 38.130 38.130 38.153 -0.023 RESID 898 (I): H 8.274 8.274 8.478 -0.204 RESID 899 (E): N 120.400 120.400 119.591 0.809 RESID 899 (E): HA 4.024 4.024 3.939 0.085 RESID 899 (E): C 179.400 179.400 178.722 0.678 RESID 899 (E): CA 59.890 59.890 59.669 0.221 RESID 899 (E): CB 29.530 29.530 29.187 0.343 RESID 899 (E): H 7.891 7.891 7.937 -0.046 RESID 900 (D): N 119.600 119.600 120.592 -0.992 RESID 900 (D): HA 4.464 4.464 4.428 0.036 RESID 900 (D): C 179.800 179.800 178.562 1.238 RESID 900 (D): CA 57.710 57.710 56.970 0.740 RESID 900 (D): CB 40.560 40.560 40.658 -0.098 RESID 900 (D): H 8.231 8.231 7.744 0.487 RESID 901 (L): N 122.200 122.200 120.080 2.120 RESID 901 (L): HA 4.122 4.122 4.030 0.092 RESID 901 (L): C 179.900 179.900 179.173 0.727 RESID 901 (L): CA 58.370 58.370 58.310 0.060 RESID 901 (L): CB 43.750 43.750 41.858 1.893 RESID 901 (L): H 8.470 8.470 7.736 0.734 RESID 902 (Q): N 121.000 121.000 118.603 2.397 RESID 902 (Q): HA 4.093 4.093 3.957 0.136 RESID 902 (Q): C 179.100 179.100 178.742 0.358 RESID 902 (Q): CA 59.420 59.420 59.237 0.183 RESID 902 (Q): CB 27.800 27.800 28.404 -0.604 RESID 902 (Q): H 9.079 9.079 8.245 0.834 RESID 903 (R): N 119.900 119.900 118.938 0.962 RESID 903 (R): HA 4.200 4.200 4.133 0.067 RESID 903 (R): C 179.800 179.800 178.858 0.942 RESID 903 (R): CA 59.440 59.440 58.706 0.734 RESID 903 (R): CB 30.280 30.280 29.956 0.324 RESID 903 (R): H 8.107 8.107 8.279 -0.172 RESID 904 (M): N 119.500 119.500 118.905 0.595 RESID 904 (M): HA 4.218 4.218 4.126 0.092 RESID 904 (M): C 177.800 177.800 178.147 -0.347 RESID 904 (M): CA 58.590 58.590 59.498 -0.908 RESID 904 (M): CB 32.280 32.280 32.427 -0.147 RESID 904 (M): H 8.005 8.005 7.937 0.068 RESID 905 (K): N 121.900 121.900 120.378 1.522 RESID 905 (K): HA 4.369 4.369 3.934 0.435 RESID 905 (K): C 179.300 179.300 178.729 0.571 RESID 905 (K): CA 59.290 59.290 60.002 -0.712 RESID 905 (K): CB 32.420 32.420 32.224 0.196 RESID 905 (K): H 8.465 8.465 8.230 0.235 RESID 906 (E): N 119.200 119.200 119.114 0.086 RESID 906 (E): HA 4.152 4.152 4.048 0.104 RESID 906 (E): C 179.400 179.400 179.410 -0.010 RESID 906 (E): CA 59.360 59.360 59.481 -0.121 RESID 906 (E): CB 29.620 29.620 29.587 0.033 RESID 906 (E): H 8.013 8.013 8.230 -0.217 RESID 907 (R): N 120.000 120.000 119.514 0.486 RESID 907 (R): HA 4.161 4.161 4.021 0.140 RESID 907 (R): C 179.800 179.800 179.145 0.655 RESID 907 (R): CA 59.470 59.470 59.537 -0.067 RESID 907 (R): CB 30.060 30.060 30.139 -0.079 RESID 907 (R): H 7.946 7.946 8.328 -0.382 RESID 908 (Q): N 119.300 119.300 118.689 0.611 RESID 908 (Q): HA 4.269 4.269 4.067 0.202 RESID 908 (Q): C 178.400 178.400 178.697 -0.297 RESID 908 (Q): CA 59.410 59.410 58.840 0.570 RESID 908 (Q): CB 29.460 29.460 28.274 1.186 RESID 908 (Q): H 8.639 8.639 8.442 0.197 RESID 909 (E): N 120.300 120.300 120.544 -0.244 RESID 909 (E): HA 4.020 4.020 4.078 -0.058 RESID 909 (E): C 179.700 179.700 179.393 0.307 RESID 909 (E): CA 59.910 59.910 59.287 0.623 RESID 909 (E): CB 29.390 29.390 29.536 -0.146 RESID 909 (E): H 8.346 8.346 7.990 0.356 RESID 910 (L): N 121.100 121.100 120.380 0.720 RESID 910 (L): HA 4.231 4.231 4.018 0.213 RESID 910 (L): C 180.100 180.100 178.823 1.277 RESID 910 (L): CA 58.370 58.370 58.003 0.367 RESID 910 (L): CB 41.490 41.490 41.837 -0.347 RESID 910 (L): H 7.825 7.825 8.148 -0.323 RESID 911 (S): N 116.500 116.500 115.564 0.936 RESID 911 (S): HA 4.322 4.322 4.151 0.171 RESID 911 (S): C 177.300 177.300 176.882 0.418 RESID 911 (S): CA 62.340 62.340 61.968 0.372 RESID 911 (S): CB 62.990 62.990 63.096 -0.106 RESID 911 (S): H 8.142 8.142 8.193 -0.051 RESID 912 (L): N 125.300 125.300 122.522 2.778 RESID 912 (L): HA 4.213 4.213 4.012 0.201 RESID 912 (L): C 179.500 179.500 179.102 0.398 RESID 912 (L): CA 58.390 58.390 57.913 0.476 RESID 912 (L): CB 41.620 41.620 41.895 -0.275 RESID 912 (L): H 8.651 8.651 8.165 0.486 RESID 913 (T): N 120.000 120.000 116.093 3.907 RESID 913 (T): HA 3.983 3.983 3.923 0.060 RESID 913 (T): C 176.800 176.800 177.098 -0.298 RESID 913 (T): CA 67.130 67.130 67.356 -0.227 RESID 913 (T): CB 68.680 68.680 68.398 0.282 RESID 913 (T): H 8.419 8.419 7.934 0.485 RESID 914 (E): N 122.200 122.200 121.363 0.837 RESID 914 (E): HA 4.058 4.058 4.065 -0.007 RESID 914 (E): C 178.800 178.800 178.845 -0.045 RESID 914 (E): CA 59.820 59.820 59.268 0.552 RESID 914 (E): CB 29.600 29.600 29.462 0.138 RESID 914 (E): H 8.189 8.189 7.919 0.270 RESID 915 (A): N 1.501 1.501 122.707 -121.206 RESID 915 (A): HA 4.217 4.217 4.364 -0.147 RESID 915 (A): C 180.700 180.700 179.656 1.044 RESID 915 (A): CA 55.200 55.200 54.694 0.506 RESID 915 (A): CB 17.900 17.900 18.546 -0.646 RESID 915 (A): H 8.315 8.315 8.544 -0.229 RESID 916 (S): N 115.000 115.000 114.802 0.198 RESID 916 (S): HA 4.233 4.233 4.203 0.030 RESID 916 (S): C 176.700 176.700 176.637 0.063 RESID 916 (S): CA 62.080 62.080 61.263 0.817 RESID 916 (S): CB 62.710 62.710 62.883 -0.173 RESID 916 (S): H 8.238 8.238 8.289 -0.051 RESID 917 (L): N 123.500 123.500 121.965 1.535 RESID 917 (L): HA 4.113 4.113 3.902 0.211 RESID 917 (L): C 180.000 180.000 178.805 1.195 RESID 917 (L): CA 58.180 58.180 57.918 0.262 RESID 917 (L): CB 41.640 41.640 41.667 -0.027 RESID 917 (L): H 7.880 7.880 7.733 0.147 RESID 918 (Q): N 119.000 119.000 118.270 0.730 RESID 918 (Q): HA 4.100 4.100 3.949 0.151 RESID 918 (Q): C 178.900 178.900 178.667 0.233 RESID 918 (Q): CA 58.910 58.910 59.051 -0.141 RESID 918 (Q): CB 28.290 28.290 28.423 -0.133 RESID 918 (Q): H 8.201 8.201 7.789 0.412 RESID 919 (K): N 120.300 120.300 119.863 0.437 RESID 919 (K): HA 3.883 3.883 4.064 -0.181 RESID 919 (K): C 177.600 177.600 179.162 -1.562 RESID 919 (K): CA 60.600 60.600 58.476 2.124 RESID 919 (K): CB 32.380 32.380 31.935 0.445 RESID 919 (K): H 8.191 8.191 7.657 0.534 RESID 920 (L): N 119.100 119.100 120.237 -1.137 RESID 920 (L): HA 4.183 4.183 3.975 0.208 RESID 920 (L): C 179.500 179.500 178.907 0.593 RESID 920 (L): CA 58.270 58.270 58.660 -0.390 RESID 920 (L): CB 41.850 41.850 41.483 0.367 RESID 920 (L): H 7.738 7.738 7.941 -0.203 RESID 921 (Q): N 117.500 117.500 118.087 -0.587 RESID 921 (Q): HA 4.170 4.170 4.036 0.134 RESID 921 (Q): C 180.000 180.000 179.031 0.969 RESID 921 (Q): CA 59.100 59.100 58.374 0.726 RESID 921 (Q): CB 28.470 28.470 28.344 0.126 RESID 921 (Q): H 7.828 7.828 7.725 0.103 RESID 922 (L): N 121.500 121.500 120.205 1.295 RESID 922 (L): HA 3.964 3.964 3.928 0.036 RESID 922 (L): C 178.700 178.700 178.888 -0.188 RESID 922 (L): CA 58.160 58.160 57.941 0.219 RESID 922 (L): CB 43.590 43.590 41.503 2.087 RESID 922 (L): H 8.078 8.078 7.839 0.239 RESID 923 (E): N 120.400 120.400 119.817 0.583 RESID 923 (E): HA 3.896 3.896 3.901 -0.005 RESID 923 (E): C 180.100 180.100 179.139 0.961 RESID 923 (E): CA 60.440 60.440 59.818 0.622 RESID 923 (E): CB 29.270 29.270 29.190 0.080 RESID 923 (E): H 8.738 8.738 8.035 0.703 RESID 924 (D): N 120.100 120.100 119.902 0.198 RESID 924 (D): HA 4.470 4.470 4.399 0.071 RESID 924 (D): C 178.800 178.800 178.519 0.281 RESID 924 (D): CA 57.490 57.490 57.142 0.348 RESID 924 (D): CB 40.490 40.490 40.244 0.246 RESID 924 (D): H 8.102 8.102 7.859 0.243 RESID 925 (K): N 122.500 122.500 121.462 1.038 RESID 925 (K): HA 4.220 4.220 4.030 0.190 RESID 925 (K): C 178.700 178.700 178.906 -0.206 RESID 925 (K): CA 58.620 58.620 59.372 -0.752 RESID 925 (K): CB 31.550 31.550 32.590 -1.040 RESID 925 (K): H 7.825 7.825 7.538 0.287 RESID 926 (V): N 120.000 120.000 119.344 0.656 RESID 926 (V): HA 3.436 3.436 3.646 -0.210 RESID 926 (V): C 177.300 177.300 177.830 -0.530 RESID 926 (V): CA 67.820 67.820 66.763 1.057 RESID 926 (V): CB 31.700 31.700 31.151 0.549 RESID 926 (V): H 8.578 8.578 8.438 0.140 RESID 927 (E): N 118.000 118.000 120.729 -2.729 RESID 927 (E): HA 4.111 4.111 3.918 0.193 RESID 927 (E): C 179.600 179.600 178.834 0.766 RESID 927 (E): CA 59.940 59.940 60.286 -0.346 RESID 927 (E): CB 29.270 29.270 29.482 -0.212 RESID 927 (E): H 7.848 7.848 8.713 -0.865 RESID 928 (E): N 120.900 120.900 119.392 1.508 RESID 928 (E): HA 4.112 4.112 4.062 0.050 RESID 928 (E): C 179.700 179.700 179.199 0.501 RESID 928 (E): CA 59.490 59.490 59.108 0.383 RESID 928 (E): CB 29.820 29.820 29.708 0.112 RESID 928 (E): H 8.139 8.139 8.025 0.114 RESID 929 (L): N 120.600 120.600 121.669 -1.069 RESID 929 (L): HA 4.025 4.025 4.092 -0.067 RESID 929 (L): C 179.600 179.600 178.451 1.149 RESID 929 (L): CA 58.060 58.060 57.880 0.180 RESID 929 (L): CB 43.360 43.360 41.871 1.489 RESID 929 (L): H 8.557 8.557 8.175 0.382 RESID 930 (L): N 122.000 122.000 119.694 2.306 RESID 930 (L): HA 4.067 4.067 3.886 0.181 RESID 930 (L): C 180.000 180.000 178.541 1.459 RESID 930 (L): CA 58.290 58.290 58.555 -0.265 RESID 930 (L): CB 42.090 42.090 41.651 0.439 RESID 930 (L): H 9.107 9.107 8.662 0.445 RESID 931 (S): N 114.800 114.800 115.480 -0.680 RESID 931 (S): HA 4.346 4.346 4.119 0.227 RESID 931 (S): C 177.700 177.700 176.874 0.826 RESID 931 (S): CA 61.790 61.790 62.235 -0.445 RESID 931 (S): CB 62.830 62.830 63.030 -0.200 RESID 931 (S): H 7.883 7.883 8.028 -0.145 RESID 932 (K): N 122.200 122.200 121.370 0.830 RESID 932 (K): HA 4.220 4.220 4.009 0.211 RESID 932 (K): C 178.800 178.800 178.568 0.232 RESID 932 (K): CA 59.780 59.780 59.959 -0.179 RESID 932 (K): CB 32.780 32.780 32.220 0.560 RESID 932 (K): H 8.202 8.202 8.238 -0.036 RESID 933 (N): N 119.500 119.500 118.576 0.924 RESID 933 (N): HA 4.401 4.401 4.468 -0.067 RESID 933 (N): C 176.800 176.800 177.317 -0.517 RESID 933 (N): CA 57.330 57.330 56.277 1.053 RESID 933 (N): CB 39.010 39.010 38.549 0.461 RESID 933 (N): H 8.777 8.777 8.264 0.513 RESID 934 (Y): N 120.300 120.300 122.170 -1.870 RESID 934 (Y): HA 4.372 4.372 4.218 0.154 RESID 934 (Y): C 178.200 178.200 177.862 0.338 RESID 934 (Y): CA 60.840 60.840 61.632 -0.792 RESID 934 (Y): CB 37.930 37.930 38.467 -0.537 RESID 934 (Y): H 8.236 8.236 8.215 0.021 RESID 935 (H): N 118.000 118.000 119.077 -1.077 RESID 935 (H): HA 4.353 4.353 4.118 0.235 RESID 935 (H): C 178.600 178.600 177.443 1.157 RESID 935 (H): CA 59.910 59.910 60.499 -0.589 RESID 935 (H): CB 29.790 29.790 30.362 -0.572 RESID 935 (H): H 7.817 7.817 8.027 -0.210 RESID 936 (L): N 120.500 120.500 119.401 1.099 RESID 936 (L): HA 4.123 4.123 3.942 0.181 RESID 936 (L): C 178.900 178.900 178.413 0.487 RESID 936 (L): CA 58.220 58.220 57.684 0.536 RESID 936 (L): CB 43.640 43.640 41.870 1.770 RESID 936 (L): H 8.522 8.522 8.543 -0.021 RESID 937 (E): N 119.600 119.600 120.271 -0.671 RESID 937 (E): HA 3.911 3.911 3.791 0.120 RESID 937 (E): C 180.300 180.300 178.895 1.405 RESID 937 (E): CA 60.280 60.280 59.893 0.387 RESID 937 (E): CB 29.270 29.270 29.311 -0.041 RESID 937 (E): H 8.856 8.856 8.572 0.284 RESID 938 (N): N 118.900 118.900 117.778 1.122 RESID 938 (N): HA 4.434 4.434 4.320 0.114 RESID 938 (N): C 177.900 177.900 177.816 0.084 RESID 938 (N): CA 56.100 56.100 55.769 0.331 RESID 938 (N): CB 38.010 38.010 37.849 0.161 RESID 938 (N): H 7.735 7.735 7.697 0.038 RESID 939 (E): N 123.800 123.800 119.823 3.977 RESID 939 (E): HA 4.442 4.442 3.933 0.509 RESID 939 (E): C 178.400 178.400 179.023 -0.623 RESID 939 (E): CA 58.710 58.710 59.340 -0.630 RESID 939 (E): CB 30.130 30.130 29.476 0.654 RESID 939 (E): H 8.098 8.098 7.559 0.539 RESID 940 (V): N 120.000 120.000 117.497 2.503 RESID 940 (V): HA 3.400 3.400 3.770 -0.370 RESID 940 (V): C 177.400 177.400 177.727 -0.327 RESID 940 (V): CA 67.720 67.720 65.940 1.780 RESID 940 (V): CB 31.630 31.630 30.665 0.965 RESID 940 (V): H 8.669 8.669 8.392 0.277 RESID 941 (A): N 119.800 119.800 122.711 -2.911 RESID 941 (A): HA 4.014 4.014 3.958 0.056 RESID 941 (A): C 180.500 180.500 179.397 1.103 RESID 941 (A): CA 55.400 55.400 55.202 0.198 RESID 941 (A): CB 18.030 18.030 18.027 0.003 RESID 941 (A): H 7.725 7.725 8.245 -0.520 RESID 942 (R): N 119.400 119.400 119.158 0.242 RESID 942 (R): HA 3.965 3.965 4.024 -0.059 RESID 942 (R): C 179.300 179.300 178.774 0.526 RESID 942 (R): CA 59.520 59.520 59.160 0.360 RESID 942 (R): CB 30.740 30.740 30.201 0.539 RESID 942 (R): H 7.904 7.904 7.924 -0.020 RESID 943 (L): N 120.100 120.100 119.553 0.547 RESID 943 (L): HA 3.972 3.972 3.991 -0.019 RESID 943 (L): C 179.300 179.300 178.810 0.490 RESID 943 (L): CA 58.080 58.080 57.375 0.705 RESID 943 (L): CB 43.940 43.940 41.745 2.195 RESID 943 (L): H 8.417 8.417 7.776 0.641 RESID 944 (K): N 118.700 118.700 119.560 -0.860 RESID 944 (K): HA 3.824 3.824 3.913 -0.089 RESID 944 (K): C 179.500 179.500 178.772 0.728 RESID 944 (K): CA 60.800 60.800 59.364 1.436 RESID 944 (K): CB 32.460 32.460 31.880 0.580 RESID 944 (K): H 8.955 8.955 8.341 0.614 RESID 945 (K): N 117.000 117.000 119.070 -2.070 RESID 945 (K): HA 4.164 4.164 4.073 0.091 RESID 945 (K): C 179.000 179.000 179.214 -0.214 RESID 945 (K): CA 58.670 58.670 59.198 -0.528 RESID 945 (K): CB 32.270 32.270 32.288 -0.017 RESID 945 (K): H 7.291 7.291 7.558 -0.267 RESID 946 (L): N 118.700 118.700 119.399 -0.699 RESID 946 (L): HA 4.203 4.203 4.016 0.187 RESID 946 (L): C 179.000 179.000 178.588 0.412 RESID 946 (L): CA 57.120 57.120 57.230 -0.110 RESID 946 (L): CB 42.680 42.680 41.725 0.955 RESID 946 (L): H 7.441 7.441 7.564 -0.123 RESID 947 (V): N 113.800 113.800 116.403 -2.603 RESID 947 (V): HA 4.148 4.148 3.927 0.221 RESID 947 (V): C 176.600 176.600 176.902 -0.302 RESID 947 (V): CA 62.750 62.750 63.772 -1.022 RESID 947 (V): CB 32.620 32.620 32.243 0.377 RESID 947 (V): H 7.677 7.677 7.412 0.265 RESID 948 (G): N 109.600 109.600 106.494 3.106 RESID 948 (G): C 174.200 174.200 173.663 0.537 RESID 948 (G): CA 46.020 46.020 44.838 1.182 RESID 948 (G): H 7.853 7.853 8.223 -0.370 N HA C CA CB H RESID 884 (E): 1.312 0.152 -1.433 -1.407 0.982 -0.619 RESID 885 (N): 1.253 0.298 -1.614 -2.012 0.395 0.724 RESID 886 (K): 1.470 0.201 -1.434 -2.273 0.287 0.094 RESID 887 (Q): 0.508 0.170 -1.336 -0.588 0.166 0.572 RESID 888 (V): -0.259 0.144 -0.683 -1.028 0.935 -0.173 RESID 889 (E): 0.436 -0.005 -0.025 -0.209 0.081 -0.641 RESID 890 (E): 0.465 0.153 -0.779 0.037 0.384 -0.094 RESID 891 (I): -1.106 -0.242 -0.396 1.161 0.016 -0.261 RESID 892 (L): -3.039 0.108 1.740 -0.189 0.146 -0.075 RESID 893 (R): 1.072 0.037 0.597 0.001 0.132 0.107 RESID 894 (L): 0.924 0.029 -0.143 0.283 0.870 0.253 RESID 895 (E): -1.223 0.005 0.893 0.277 0.127 0.508 RESID 896 (K): 0.946 ----- -1.012 -0.595 -0.832 -0.032 RESID 897 (E): 1.036 0.106 0.711 0.621 -0.526 -0.391 RESID 898 (I): -0.679 -0.171 -0.013 2.190 -0.023 -0.204 RESID 899 (E): 0.809 0.085 0.678 0.221 0.343 -0.046 RESID 900 (D): -0.992 0.036 1.238 0.740 -0.098 0.487 RESID 901 (L): 2.120 0.092 0.727 0.060 1.893 0.734 RESID 902 (Q): 2.397 0.136 0.358 0.183 -0.604 0.834 RESID 903 (R): 0.962 0.067 0.942 0.734 0.324 -0.172 RESID 904 (M): 0.595 0.092 -0.347 -0.908 -0.147 0.068 RESID 905 (K): 1.522 0.435 0.571 -0.712 0.196 0.235 RESID 906 (E): 0.086 0.104 -0.010 -0.121 0.033 -0.217 RESID 907 (R): 0.486 0.140 0.655 -0.067 -0.079 -0.382 RESID 908 (Q): 0.611 0.202 -0.297 0.570 1.186 0.197 RESID 909 (E): -0.244 -0.058 0.307 0.623 -0.146 0.356 RESID 910 (L): 0.720 0.213 1.277 0.367 -0.347 -0.323 RESID 911 (S): 0.936 0.171 0.418 0.372 -0.106 -0.051 RESID 912 (L): 2.778 0.201 0.398 0.476 -0.275 0.486 RESID 913 (T): 3.907 0.060 -0.298 -0.227 0.282 0.485 RESID 914 (E): 0.837 -0.007 -0.045 0.552 0.138 0.270 RESID 915 (A): -121.206 -0.147 1.044 0.506 -0.646 -0.229 RESID 916 (S): 0.198 0.030 0.063 0.817 -0.173 -0.051 RESID 917 (L): 1.535 0.211 1.195 0.262 -0.027 0.147 RESID 918 (Q): 0.730 0.151 0.233 -0.141 -0.133 0.412 RESID 919 (K): 0.437 -0.181 -1.562 2.124 0.445 0.534 RESID 920 (L): -1.137 0.208 0.593 -0.390 0.367 -0.203 RESID 921 (Q): -0.587 0.134 0.969 0.726 0.126 0.103 RESID 922 (L): 1.295 0.036 -0.188 0.219 2.087 0.239 RESID 923 (E): 0.583 -0.005 0.961 0.622 0.080 0.703 RESID 924 (D): 0.198 0.071 0.281 0.348 0.246 0.243 RESID 925 (K): 1.038 0.190 -0.206 -0.752 -1.040 0.287 RESID 926 (V): 0.656 -0.210 -0.530 1.057 0.549 0.140 RESID 927 (E): -2.729 0.193 0.766 -0.346 -0.212 -0.865 RESID 928 (E): 1.508 0.050 0.501 0.383 0.112 0.114 RESID 929 (L): -1.069 -0.067 1.149 0.180 1.489 0.382 RESID 930 (L): 2.306 0.181 1.459 -0.265 0.439 0.445 RESID 931 (S): -0.680 0.227 0.826 -0.445 -0.200 -0.145 RESID 932 (K): 0.830 0.211 0.232 -0.179 0.560 -0.036 RESID 933 (N): 0.924 -0.067 -0.517 1.053 0.461 0.513 RESID 934 (Y): -1.870 0.154 0.338 -0.792 -0.537 0.021 RESID 935 (H): -1.077 0.235 1.157 -0.589 -0.572 -0.210 RESID 936 (L): 1.099 0.181 0.487 0.536 1.770 -0.021 RESID 937 (E): -0.671 0.120 1.405 0.387 -0.041 0.284 RESID 938 (N): 1.122 0.114 0.084 0.331 0.161 0.038 RESID 939 (E): 3.977 0.509 -0.623 -0.630 0.654 0.539 RESID 940 (V): 2.503 -0.370 -0.327 1.780 0.965 0.277 RESID 941 (A): -2.911 0.056 1.103 0.198 0.003 -0.520 RESID 942 (R): 0.242 -0.059 0.526 0.360 0.539 -0.020 RESID 943 (L): 0.547 -0.019 0.490 0.705 2.195 0.641 RESID 944 (K): -0.860 -0.089 0.728 1.436 0.580 0.614 RESID 945 (K): -2.070 0.091 -0.214 -0.528 -0.017 -0.267 RESID 946 (L): -0.699 0.187 0.412 -0.110 0.955 -0.123 RESID 947 (V): -2.603 0.221 -0.302 -1.022 0.377 0.265 RESID 948 (G): 3.106 ----- 0.537 1.182 ----- -0.370 DATA CS_STAT_INFO N RMS: 15.111 ppm Count: 65 Average Difference: 1.457 +/- 15.157 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 65 Average Difference: -0.089 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 66 Average Difference: -0.192 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 66 Average Difference: -0.084 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.695 ppm Count: 65 Average Difference: -0.272 +/- 0.645 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 65 Average Difference: -0.102 +/- 0.369 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.313 -1.813 RESID 883 (H): CA 56.720 56.720 57.695 -0.975 RESID 883 (H): CB 30.040 30.040 28.913 1.127 RESID 884 (E): N 121.300 121.300 120.218 1.082 RESID 884 (E): HA 4.223 4.223 3.845 0.378 RESID 884 (E): C 176.600 176.600 177.497 -0.897 RESID 884 (E): CA 57.510 57.510 58.662 -1.152 RESID 884 (E): CB 30.050 30.050 28.968 1.082 RESID 884 (E): H 8.428 8.428 8.221 0.207 RESID 885 (N): N 119.500 119.500 118.121 1.379 RESID 885 (N): HA 4.690 4.690 4.398 0.292 RESID 885 (N): C 175.900 175.900 177.497 -1.597 RESID 885 (N): CA 53.760 53.760 55.826 -2.066 RESID 885 (N): CB 38.730 38.730 37.995 0.735 RESID 885 (N): H 8.474 8.474 7.698 0.776 RESID 886 (K): N 121.700 121.700 120.177 1.523 RESID 886 (K): HA 4.230 4.230 4.021 0.209 RESID 886 (K): C 177.700 177.700 179.143 -1.443 RESID 886 (K): CA 57.740 57.740 59.684 -1.944 RESID 886 (K): CB 32.560 32.560 32.208 0.352 RESID 886 (K): H 8.311 8.311 7.659 0.652 RESID 887 (Q): N 119.600 119.600 119.670 -0.070 RESID 887 (Q): HA 4.239 4.239 4.087 0.152 RESID 887 (Q): C 177.200 177.200 178.337 -1.137 RESID 887 (Q): CA 58.230 58.230 58.604 -0.374 RESID 887 (Q): CB 28.910 28.910 28.211 0.699 RESID 887 (Q): H 8.247 8.247 7.695 0.552 RESID 888 (V): N 119.100 119.100 118.967 0.133 RESID 888 (V): HA 3.782 3.782 3.588 0.194 RESID 888 (V): C 177.600 177.600 178.259 -0.659 RESID 888 (V): CA 65.320 65.320 66.536 -1.216 RESID 888 (V): CB 31.990 31.990 31.088 0.902 RESID 888 (V): H 7.843 7.843 7.953 -0.110 RESID 889 (E): N 120.400 120.400 119.263 1.137 RESID 889 (E): HA 3.978 3.978 3.986 -0.008 RESID 889 (E): C 178.900 178.900 178.880 0.020 RESID 889 (E): CA 59.640 59.640 59.651 -0.011 RESID 889 (E): CB 29.470 29.470 29.280 0.190 RESID 889 (E): H 8.090 8.090 8.657 -0.567 RESID 890 (E): N 120.700 120.700 120.610 0.090 RESID 890 (E): HA 4.264 4.264 4.062 0.202 RESID 890 (E): C 178.200 178.200 179.057 -0.857 RESID 890 (E): CA 59.120 59.120 59.364 -0.244 RESID 890 (E): CB 29.670 29.670 29.603 0.067 RESID 890 (E): H 8.133 8.133 8.011 0.122 RESID 891 (I): N 119.400 119.400 120.755 -1.355 RESID 891 (I): HA 3.551 3.551 3.743 -0.192 RESID 891 (I): C 177.400 177.400 177.924 -0.524 RESID 891 (I): CA 65.820 65.820 64.643 1.177 RESID 891 (I): CB 37.900 37.900 37.812 0.089 RESID 891 (I): H 7.799 7.799 8.053 -0.254 RESID 892 (L): N 118.400 118.400 120.038 -1.638 RESID 892 (L): HA 4.108 4.108 3.883 0.225 RESID 892 (L): C 180.100 180.100 179.283 0.817 RESID 892 (L): CA 58.070 58.070 58.241 -0.171 RESID 892 (L): CB 41.690 41.690 41.194 0.495 RESID 892 (L): H 7.814 7.814 7.829 -0.015 RESID 893 (R): N 119.900 119.900 118.959 0.941 RESID 893 (R): HA 4.029 4.029 4.021 0.008 RESID 893 (R): C 179.500 179.500 178.904 0.596 RESID 893 (R): CA 59.790 59.790 59.553 0.237 RESID 893 (R): CB 30.140 30.140 30.033 0.107 RESID 893 (R): H 7.918 7.918 7.661 0.257 RESID 894 (L): N 121.300 121.300 120.481 0.819 RESID 894 (L): HA 4.075 4.075 4.008 0.067 RESID 894 (L): C 179.200 179.200 179.137 0.063 RESID 894 (L): CA 58.130 58.130 57.994 0.136 RESID 894 (L): CB 42.510 42.510 41.558 0.952 RESID 894 (L): H 8.236 8.236 7.944 0.292 RESID 895 (E): N 118.200 118.200 119.689 -1.489 RESID 895 (E): HA 3.962 3.962 3.982 -0.020 RESID 895 (E): C 180.100 180.100 179.367 0.733 RESID 895 (E): CA 60.270 60.270 59.904 0.366 RESID 895 (E): CB 29.500 29.500 29.301 0.199 RESID 895 (E): H 8.780 8.780 8.352 0.428 RESID 896 (K): N 120.600 120.600 119.299 1.301 RESID 896 (K): C 178.300 178.300 178.926 -0.626 RESID 896 (K): CA 58.980 58.980 59.601 -0.621 RESID 896 (K): CB 31.840 31.840 32.644 -0.804 RESID 896 (K): H 7.884 7.884 7.944 -0.060 RESID 897 (E): N 121.100 121.100 120.583 0.517 RESID 897 (E): HA 4.155 4.155 4.078 0.077 RESID 897 (E): C 179.800 179.800 178.938 0.862 RESID 897 (E): CA 59.870 59.870 59.198 0.672 RESID 897 (E): CB 29.230 29.230 29.911 -0.681 RESID 897 (E): H 7.913 7.913 8.339 -0.426 RESID 898 (I): N 120.000 120.000 120.686 -0.686 RESID 898 (I): HA 3.535 3.535 3.723 -0.188 RESID 898 (I): C 177.300 177.300 177.096 0.204 RESID 898 (I): CA 66.300 66.300 64.055 2.246 RESID 898 (I): CB 38.130 38.130 38.160 -0.030 RESID 898 (I): H 8.274 8.274 8.474 -0.200 RESID 899 (E): N 120.400 120.400 120.280 0.120 RESID 899 (E): HA 4.024 4.024 3.904 0.120 RESID 899 (E): C 179.400 179.400 178.490 0.910 RESID 899 (E): CA 59.890 59.890 59.672 0.218 RESID 899 (E): CB 29.530 29.530 29.293 0.237 RESID 899 (E): H 7.891 7.891 7.953 -0.062 RESID 900 (D): N 119.600 119.600 120.353 -0.753 RESID 900 (D): HA 4.464 4.464 4.393 0.071 RESID 900 (D): C 179.800 179.800 178.991 0.809 RESID 900 (D): CA 57.710 57.710 57.190 0.520 RESID 900 (D): CB 40.560 40.560 40.441 0.119 RESID 900 (D): H 8.231 8.231 7.766 0.465 RESID 901 (L): N 122.200 122.200 120.416 1.784 RESID 901 (L): HA 4.122 4.122 3.897 0.225 RESID 901 (L): C 179.900 179.900 179.011 0.889 RESID 901 (L): CA 58.370 58.370 58.009 0.361 RESID 901 (L): CB 43.750 43.750 41.727 2.023 RESID 901 (L): H 8.470 8.470 7.828 0.642 RESID 902 (Q): N 121.000 121.000 117.903 3.097 RESID 902 (Q): HA 4.093 4.093 3.919 0.174 RESID 902 (Q): C 179.100 179.100 178.782 0.318 RESID 902 (Q): CA 59.420 59.420 59.527 -0.107 RESID 902 (Q): CB 27.800 27.800 28.517 -0.717 RESID 902 (Q): H 9.079 9.079 8.371 0.708 RESID 903 (R): N 119.900 119.900 119.100 0.800 RESID 903 (R): HA 4.200 4.200 4.145 0.055 RESID 903 (R): C 179.800 179.800 178.987 0.813 RESID 903 (R): CA 59.440 59.440 59.266 0.174 RESID 903 (R): CB 30.280 30.280 30.265 0.015 RESID 903 (R): H 8.107 8.107 7.781 0.326 RESID 904 (M): N 119.500 119.500 119.162 0.338 RESID 904 (M): HA 4.218 4.218 4.157 0.061 RESID 904 (M): C 177.800 177.800 178.409 -0.609 RESID 904 (M): CA 58.590 58.590 58.173 0.417 RESID 904 (M): CB 32.280 32.280 31.872 0.408 RESID 904 (M): H 8.005 8.005 8.264 -0.259 RESID 905 (K): N 121.900 121.900 118.999 2.901 RESID 905 (K): HA 4.369 4.369 4.290 0.079 RESID 905 (K): C 179.300 179.300 178.933 0.367 RESID 905 (K): CA 59.290 59.290 59.366 -0.076 RESID 905 (K): CB 32.420 32.420 32.010 0.410 RESID 905 (K): H 8.465 8.465 8.145 0.320 RESID 906 (E): N 119.200 119.200 120.251 -1.051 RESID 906 (E): HA 4.152 4.152 4.307 -0.155 RESID 906 (E): C 179.400 179.400 179.494 -0.094 RESID 906 (E): CA 59.360 59.360 59.194 0.166 RESID 906 (E): CB 29.620 29.620 29.534 0.086 RESID 906 (E): H 8.013 8.013 7.943 0.070 RESID 907 (R): N 120.000 120.000 119.408 0.592 RESID 907 (R): HA 4.161 4.161 4.042 0.119 RESID 907 (R): C 179.800 179.800 178.928 0.872 RESID 907 (R): CA 59.470 59.470 59.511 -0.041 RESID 907 (R): CB 30.060 30.060 30.196 -0.136 RESID 907 (R): H 7.946 7.946 8.493 -0.547 RESID 908 (Q): N 119.300 119.300 118.898 0.402 RESID 908 (Q): HA 4.269 4.269 3.933 0.336 RESID 908 (Q): C 178.400 178.400 178.238 0.162 RESID 908 (Q): CA 59.410 59.410 59.608 -0.198 RESID 908 (Q): CB 29.460 29.460 28.745 0.715 RESID 908 (Q): H 8.639 8.639 8.049 0.590 RESID 909 (E): N 120.300 120.300 119.911 0.389 RESID 909 (E): HA 4.020 4.020 4.066 -0.046 RESID 909 (E): C 179.700 179.700 178.998 0.702 RESID 909 (E): CA 59.910 59.910 59.092 0.818 RESID 909 (E): CB 29.390 29.390 29.173 0.217 RESID 909 (E): H 8.346 8.346 8.029 0.317 RESID 910 (L): N 121.100 121.100 121.687 -0.587 RESID 910 (L): HA 4.231 4.231 4.006 0.225 RESID 910 (L): C 180.100 180.100 179.274 0.826 RESID 910 (L): CA 58.370 58.370 57.952 0.418 RESID 910 (L): CB 41.490 41.490 41.851 -0.361 RESID 910 (L): H 7.825 7.825 7.988 -0.163 RESID 911 (S): N 116.500 116.500 114.938 1.562 RESID 911 (S): HA 4.322 4.322 4.216 0.106 RESID 911 (S): C 177.300 177.300 176.990 0.310 RESID 911 (S): CA 62.340 62.340 61.505 0.835 RESID 911 (S): CB 62.990 62.990 62.890 0.100 RESID 911 (S): H 8.142 8.142 8.082 0.060 RESID 912 (L): N 125.300 125.300 122.189 3.111 RESID 912 (L): HA 4.213 4.213 4.008 0.205 RESID 912 (L): C 179.500 179.500 178.917 0.583 RESID 912 (L): CA 58.390 58.390 58.042 0.348 RESID 912 (L): CB 41.620 41.620 41.837 -0.217 RESID 912 (L): H 8.651 8.651 8.077 0.574 RESID 913 (T): N 120.000 120.000 116.021 3.979 RESID 913 (T): HA 3.983 3.983 3.903 0.080 RESID 913 (T): C 176.800 176.800 177.048 -0.248 RESID 913 (T): CA 67.130 67.130 67.384 -0.254 RESID 913 (T): CB 68.680 68.680 68.353 0.327 RESID 913 (T): H 8.419 8.419 8.181 0.238 RESID 914 (E): N 122.200 122.200 121.099 1.101 RESID 914 (E): HA 4.058 4.058 4.054 0.004 RESID 914 (E): C 178.800 178.800 178.836 -0.036 RESID 914 (E): CA 59.820 59.820 59.207 0.613 RESID 914 (E): CB 29.600 29.600 29.389 0.211 RESID 914 (E): H 8.189 8.189 7.879 0.310 RESID 915 (A): N 1.501 1.501 122.283 -120.782 RESID 915 (A): HA 4.217 4.217 4.083 0.134 RESID 915 (A): C 180.700 180.700 179.492 1.208 RESID 915 (A): CA 55.200 55.200 55.061 0.139 RESID 915 (A): CB 17.900 17.900 18.057 -0.157 RESID 915 (A): H 8.315 8.315 8.232 0.082 RESID 916 (S): N 115.000 115.000 115.089 -0.089 RESID 916 (S): HA 4.233 4.233 4.171 0.062 RESID 916 (S): C 176.700 176.700 176.820 -0.120 RESID 916 (S): CA 62.080 62.080 61.420 0.660 RESID 916 (S): CB 62.710 62.710 63.170 -0.460 RESID 916 (S): H 8.238 8.238 8.151 0.087 RESID 917 (L): N 123.500 123.500 122.052 1.448 RESID 917 (L): HA 4.113 4.113 4.061 0.052 RESID 917 (L): C 180.000 180.000 179.140 0.860 RESID 917 (L): CA 58.180 58.180 57.893 0.287 RESID 917 (L): CB 41.640 41.640 41.069 0.571 RESID 917 (L): H 7.880 7.880 7.832 0.048 RESID 918 (Q): N 119.000 119.000 118.395 0.605 RESID 918 (Q): HA 4.100 4.100 3.983 0.117 RESID 918 (Q): C 178.900 178.900 178.753 0.147 RESID 918 (Q): CA 58.910 58.910 58.780 0.130 RESID 918 (Q): CB 28.290 28.290 28.115 0.175 RESID 918 (Q): H 8.201 8.201 7.805 0.396 RESID 919 (K): N 120.300 120.300 120.054 0.246 RESID 919 (K): HA 3.883 3.883 4.075 -0.192 RESID 919 (K): C 177.600 177.600 179.218 -1.618 RESID 919 (K): CA 60.600 60.600 58.503 2.097 RESID 919 (K): CB 32.380 32.380 31.979 0.401 RESID 919 (K): H 8.191 8.191 7.812 0.379 RESID 920 (L): N 119.100 119.100 119.732 -0.632 RESID 920 (L): HA 4.183 4.183 3.930 0.253 RESID 920 (L): C 179.500 179.500 178.894 0.606 RESID 920 (L): CA 58.270 58.270 58.341 -0.071 RESID 920 (L): CB 41.850 41.850 41.438 0.412 RESID 920 (L): H 7.738 7.738 7.895 -0.157 RESID 921 (Q): N 117.500 117.500 118.005 -0.505 RESID 921 (Q): HA 4.170 4.170 4.059 0.111 RESID 921 (Q): C 180.000 180.000 179.011 0.989 RESID 921 (Q): CA 59.100 59.100 58.336 0.764 RESID 921 (Q): CB 28.470 28.470 28.258 0.212 RESID 921 (Q): H 7.828 7.828 7.737 0.091 RESID 922 (L): N 121.500 121.500 120.507 0.993 RESID 922 (L): HA 3.964 3.964 3.964 -0.000 RESID 922 (L): C 178.700 178.700 178.924 -0.224 RESID 922 (L): CA 58.160 58.160 58.291 -0.131 RESID 922 (L): CB 43.590 43.590 41.592 1.998 RESID 922 (L): H 8.078 8.078 7.822 0.256 RESID 923 (E): N 120.400 120.400 119.919 0.481 RESID 923 (E): HA 3.896 3.896 3.882 0.014 RESID 923 (E): C 180.100 180.100 179.115 0.985 RESID 923 (E): CA 60.440 60.440 59.845 0.595 RESID 923 (E): CB 29.270 29.270 29.142 0.128 RESID 923 (E): H 8.738 8.738 8.011 0.727 RESID 924 (D): N 120.100 120.100 119.930 0.170 RESID 924 (D): HA 4.470 4.470 4.409 0.061 RESID 924 (D): C 178.800 178.800 178.588 0.212 RESID 924 (D): CA 57.490 57.490 57.060 0.430 RESID 924 (D): CB 40.490 40.490 40.318 0.172 RESID 924 (D): H 8.102 8.102 7.852 0.250 RESID 925 (K): N 122.500 122.500 121.469 1.031 RESID 925 (K): HA 4.220 4.220 4.036 0.184 RESID 925 (K): C 178.700 178.700 178.911 -0.211 RESID 925 (K): CA 58.620 58.620 59.308 -0.688 RESID 925 (K): CB 31.550 31.550 32.593 -1.043 RESID 925 (K): H 7.825 7.825 7.530 0.295 RESID 926 (V): N 120.000 120.000 119.594 0.406 RESID 926 (V): HA 3.436 3.436 3.613 -0.177 RESID 926 (V): C 177.300 177.300 177.724 -0.424 RESID 926 (V): CA 67.820 67.820 67.107 0.713 RESID 926 (V): CB 31.700 31.700 31.236 0.464 RESID 926 (V): H 8.578 8.578 8.481 0.097 RESID 927 (E): N 118.000 118.000 120.647 -2.647 RESID 927 (E): HA 4.111 4.111 3.902 0.209 RESID 927 (E): C 179.600 179.600 178.823 0.777 RESID 927 (E): CA 59.940 59.940 60.282 -0.342 RESID 927 (E): CB 29.270 29.270 29.461 -0.191 RESID 927 (E): H 7.848 7.848 8.710 -0.862 RESID 928 (E): N 120.900 120.900 119.230 1.670 RESID 928 (E): HA 4.112 4.112 4.075 0.037 RESID 928 (E): C 179.700 179.700 179.263 0.437 RESID 928 (E): CA 59.490 59.490 59.051 0.439 RESID 928 (E): CB 29.820 29.820 29.668 0.152 RESID 928 (E): H 8.139 8.139 7.933 0.206 RESID 929 (L): N 120.600 120.600 121.590 -0.990 RESID 929 (L): HA 4.025 4.025 4.102 -0.077 RESID 929 (L): C 179.600 179.600 178.414 1.186 RESID 929 (L): CA 58.060 58.060 57.873 0.187 RESID 929 (L): CB 43.360 43.360 41.911 1.449 RESID 929 (L): H 8.557 8.557 8.086 0.471 RESID 930 (L): N 122.000 122.000 120.128 1.872 RESID 930 (L): HA 4.067 4.067 4.014 0.053 RESID 930 (L): C 180.000 180.000 178.568 1.432 RESID 930 (L): CA 58.290 58.290 58.075 0.215 RESID 930 (L): CB 42.090 42.090 41.677 0.413 RESID 930 (L): H 9.107 9.107 8.546 0.561 RESID 931 (S): N 114.800 114.800 115.592 -0.792 RESID 931 (S): HA 4.346 4.346 4.056 0.290 RESID 931 (S): C 177.700 177.700 176.793 0.907 RESID 931 (S): CA 61.790 61.790 62.112 -0.322 RESID 931 (S): CB 62.830 62.830 62.968 -0.138 RESID 931 (S): H 7.883 7.883 8.043 -0.160 RESID 932 (K): N 122.200 122.200 120.862 1.338 RESID 932 (K): HA 4.220 4.220 4.226 -0.006 RESID 932 (K): C 178.800 178.800 178.935 -0.135 RESID 932 (K): CA 59.780 59.780 58.971 0.809 RESID 932 (K): CB 32.780 32.780 32.139 0.641 RESID 932 (K): H 8.202 8.202 7.944 0.258 RESID 933 (N): N 119.500 119.500 119.254 0.246 RESID 933 (N): HA 4.401 4.401 4.431 -0.030 RESID 933 (N): C 176.800 176.800 177.654 -0.854 RESID 933 (N): CA 57.330 57.330 56.408 0.922 RESID 933 (N): CB 39.010 39.010 38.586 0.424 RESID 933 (N): H 8.777 8.777 8.256 0.521 RESID 934 (Y): N 120.300 120.300 122.305 -2.005 RESID 934 (Y): HA 4.372 4.372 4.279 0.093 RESID 934 (Y): C 178.200 178.200 177.644 0.556 RESID 934 (Y): CA 60.840 60.840 61.349 -0.509 RESID 934 (Y): CB 37.930 37.930 38.340 -0.410 RESID 934 (Y): H 8.236 8.236 8.553 -0.317 RESID 935 (H): N 118.000 118.000 117.420 0.580 RESID 935 (H): HA 4.353 4.353 4.155 0.198 RESID 935 (H): C 178.600 178.600 177.864 0.736 RESID 935 (H): CA 59.910 59.910 60.384 -0.474 RESID 935 (H): CB 29.790 29.790 29.843 -0.053 RESID 935 (H): H 7.817 7.817 7.880 -0.063 RESID 936 (L): N 120.500 120.500 120.426 0.074 RESID 936 (L): HA 4.123 4.123 4.083 0.040 RESID 936 (L): C 178.900 178.900 178.982 -0.082 RESID 936 (L): CA 58.220 58.220 57.966 0.254 RESID 936 (L): CB 43.640 43.640 41.625 2.015 RESID 936 (L): H 8.522 8.522 8.405 0.117 RESID 937 (E): N 119.600 119.600 119.941 -0.341 RESID 937 (E): HA 3.911 3.911 3.803 0.108 RESID 937 (E): C 180.300 180.300 179.272 1.028 RESID 937 (E): CA 60.280 60.280 59.839 0.441 RESID 937 (E): CB 29.270 29.270 29.131 0.139 RESID 937 (E): H 8.856 8.856 8.550 0.306 RESID 938 (N): N 118.900 118.900 117.716 1.184 RESID 938 (N): HA 4.434 4.434 4.387 0.047 RESID 938 (N): C 177.900 177.900 177.903 -0.003 RESID 938 (N): CA 56.100 56.100 55.821 0.279 RESID 938 (N): CB 38.010 38.010 37.801 0.209 RESID 938 (N): H 7.735 7.735 7.797 -0.062 RESID 939 (E): N 123.800 123.800 120.731 3.069 RESID 939 (E): HA 4.442 4.442 4.021 0.421 RESID 939 (E): C 178.400 178.400 179.102 -0.702 RESID 939 (E): CA 58.710 58.710 59.495 -0.785 RESID 939 (E): CB 30.130 30.130 29.925 0.205 RESID 939 (E): H 8.098 8.098 7.700 0.398 RESID 940 (V): N 120.000 120.000 116.288 3.712 RESID 940 (V): HA 3.400 3.400 3.714 -0.314 RESID 940 (V): C 177.400 177.400 177.664 -0.264 RESID 940 (V): CA 67.720 67.720 66.090 1.630 RESID 940 (V): CB 31.630 31.630 31.466 0.164 RESID 940 (V): H 8.669 8.669 8.543 0.126 RESID 941 (A): N 119.800 119.800 123.162 -3.362 RESID 941 (A): HA 4.014 4.014 3.933 0.081 RESID 941 (A): C 180.500 180.500 179.509 0.991 RESID 941 (A): CA 55.400 55.400 55.333 0.067 RESID 941 (A): CB 18.030 18.030 18.004 0.026 RESID 941 (A): H 7.725 7.725 8.519 -0.794 RESID 942 (R): N 119.400 119.400 118.854 0.546 RESID 942 (R): HA 3.965 3.965 4.019 -0.054 RESID 942 (R): C 179.300 179.300 178.895 0.405 RESID 942 (R): CA 59.520 59.520 59.374 0.146 RESID 942 (R): CB 30.740 30.740 30.079 0.660 RESID 942 (R): H 7.904 7.904 7.869 0.035 RESID 943 (L): N 120.100 120.100 120.137 -0.037 RESID 943 (L): HA 3.972 3.972 4.063 -0.091 RESID 943 (L): C 179.300 179.300 178.938 0.362 RESID 943 (L): CA 58.080 58.080 57.783 0.297 RESID 943 (L): CB 43.940 43.940 41.124 2.816 RESID 943 (L): H 8.417 8.417 7.661 0.756 RESID 944 (K): N 118.700 118.700 119.521 -0.821 RESID 944 (K): HA 3.824 3.824 3.920 -0.096 RESID 944 (K): C 179.500 179.500 178.928 0.572 RESID 944 (K): CA 60.800 60.800 60.175 0.625 RESID 944 (K): CB 32.460 32.460 32.170 0.290 RESID 944 (K): H 8.955 8.955 8.598 0.357 RESID 945 (K): N 117.000 117.000 119.862 -2.862 RESID 945 (K): HA 4.164 4.164 4.069 0.095 RESID 945 (K): C 179.000 179.000 179.384 -0.384 RESID 945 (K): CA 58.670 58.670 59.368 -0.698 RESID 945 (K): CB 32.270 32.270 32.314 -0.044 RESID 945 (K): H 7.291 7.291 8.059 -0.768 RESID 946 (L): N 118.700 118.700 118.906 -0.206 RESID 946 (L): HA 4.203 4.203 4.019 0.183 RESID 946 (L): C 179.000 179.000 179.033 -0.033 RESID 946 (L): CA 57.120 57.120 57.248 -0.128 RESID 946 (L): CB 42.680 42.680 42.000 0.680 RESID 946 (L): H 7.441 7.441 7.458 -0.017 RESID 947 (V): N 113.800 113.800 117.088 -3.288 RESID 947 (V): HA 4.148 4.148 3.913 0.235 RESID 947 (V): C 176.600 176.600 176.896 -0.296 RESID 947 (V): CA 62.750 62.750 64.186 -1.436 RESID 947 (V): CB 32.620 32.620 32.603 0.017 RESID 947 (V): H 7.677 7.677 7.606 0.071 RESID 948 (G): N 109.600 109.600 105.157 4.443 RESID 948 (G): C 174.200 174.200 173.684 0.516 RESID 948 (G): CA 46.020 46.020 44.944 1.076 RESID 948 (G): H 7.853 7.853 8.253 -0.400 N HA C CA CB H RESID 884 (E): 1.082 0.378 -0.897 -1.152 1.082 0.207 RESID 885 (N): 1.379 0.292 -1.597 -2.066 0.735 0.776 RESID 886 (K): 1.523 0.209 -1.443 -1.944 0.352 0.652 RESID 887 (Q): -0.070 0.152 -1.137 -0.374 0.699 0.552 RESID 888 (V): 0.133 0.194 -0.659 -1.216 0.902 -0.110 RESID 889 (E): 1.137 -0.008 0.020 -0.011 0.190 -0.567 RESID 890 (E): 0.090 0.202 -0.857 -0.244 0.067 0.122 RESID 891 (I): -1.355 -0.192 -0.524 1.177 0.089 -0.254 RESID 892 (L): -1.638 0.225 0.817 -0.171 0.495 -0.015 RESID 893 (R): 0.941 0.008 0.596 0.237 0.107 0.257 RESID 894 (L): 0.819 0.067 0.063 0.136 0.952 0.292 RESID 895 (E): -1.489 -0.020 0.733 0.366 0.199 0.428 RESID 896 (K): 1.301 ----- -0.626 -0.621 -0.804 -0.060 RESID 897 (E): 0.517 0.077 0.862 0.672 -0.681 -0.426 RESID 898 (I): -0.686 -0.188 0.204 2.246 -0.030 -0.200 RESID 899 (E): 0.120 0.120 0.910 0.218 0.237 -0.062 RESID 900 (D): -0.753 0.071 0.809 0.520 0.119 0.465 RESID 901 (L): 1.784 0.225 0.889 0.361 2.023 0.642 RESID 902 (Q): 3.097 0.174 0.318 -0.107 -0.717 0.708 RESID 903 (R): 0.800 0.055 0.813 0.174 0.015 0.326 RESID 904 (M): 0.338 0.061 -0.609 0.417 0.408 -0.259 RESID 905 (K): 2.901 0.079 0.367 -0.076 0.410 0.320 RESID 906 (E): -1.051 -0.155 -0.094 0.166 0.086 0.070 RESID 907 (R): 0.592 0.119 0.872 -0.041 -0.136 -0.547 RESID 908 (Q): 0.402 0.336 0.162 -0.198 0.715 0.590 RESID 909 (E): 0.389 -0.046 0.702 0.818 0.217 0.317 RESID 910 (L): -0.587 0.225 0.826 0.418 -0.361 -0.163 RESID 911 (S): 1.562 0.106 0.310 0.835 0.100 0.060 RESID 912 (L): 3.111 0.205 0.583 0.348 -0.217 0.574 RESID 913 (T): 3.979 0.080 -0.248 -0.254 0.327 0.238 RESID 914 (E): 1.101 0.004 -0.036 0.613 0.211 0.310 RESID 915 (A): -120.782 0.134 1.208 0.139 -0.157 0.082 RESID 916 (S): -0.089 0.062 -0.120 0.660 -0.460 0.087 RESID 917 (L): 1.448 0.052 0.860 0.287 0.571 0.048 RESID 918 (Q): 0.605 0.117 0.147 0.130 0.175 0.396 RESID 919 (K): 0.246 -0.192 -1.618 2.097 0.401 0.379 RESID 920 (L): -0.632 0.253 0.606 -0.071 0.412 -0.157 RESID 921 (Q): -0.505 0.111 0.989 0.764 0.212 0.091 RESID 922 (L): 0.993 -0.000 -0.224 -0.131 1.998 0.256 RESID 923 (E): 0.481 0.014 0.985 0.595 0.128 0.727 RESID 924 (D): 0.170 0.061 0.212 0.430 0.172 0.250 RESID 925 (K): 1.031 0.184 -0.211 -0.688 -1.043 0.295 RESID 926 (V): 0.406 -0.177 -0.424 0.713 0.464 0.097 RESID 927 (E): -2.647 0.209 0.777 -0.342 -0.191 -0.862 RESID 928 (E): 1.670 0.037 0.437 0.439 0.152 0.206 RESID 929 (L): -0.990 -0.077 1.186 0.187 1.449 0.471 RESID 930 (L): 1.872 0.053 1.432 0.215 0.413 0.561 RESID 931 (S): -0.792 0.290 0.907 -0.322 -0.138 -0.160 RESID 932 (K): 1.338 -0.006 -0.135 0.809 0.641 0.258 RESID 933 (N): 0.246 -0.030 -0.854 0.922 0.424 0.521 RESID 934 (Y): -2.005 0.093 0.556 -0.509 -0.410 -0.317 RESID 935 (H): 0.580 0.198 0.736 -0.474 -0.053 -0.063 RESID 936 (L): 0.074 0.040 -0.082 0.254 2.015 0.117 RESID 937 (E): -0.341 0.108 1.028 0.441 0.139 0.306 RESID 938 (N): 1.184 0.047 -0.003 0.279 0.209 -0.062 RESID 939 (E): 3.069 0.421 -0.702 -0.785 0.205 0.398 RESID 940 (V): 3.712 -0.314 -0.264 1.630 0.164 0.126 RESID 941 (A): -3.362 0.081 0.991 0.067 0.026 -0.794 RESID 942 (R): 0.546 -0.054 0.405 0.146 0.660 0.035 RESID 943 (L): -0.037 -0.091 0.362 0.297 2.816 0.756 RESID 944 (K): -0.821 -0.096 0.572 0.625 0.290 0.357 RESID 945 (K): -2.862 0.095 -0.384 -0.698 -0.044 -0.768 RESID 946 (L): -0.206 0.183 -0.033 -0.128 0.680 -0.017 RESID 947 (V): -3.288 0.235 -0.296 -1.436 0.017 0.071 RESID 948 (G): 4.443 ----- 0.516 1.076 ----- -0.400 DATA CS_STAT_INFO N RMS: 15.070 ppm Count: 65 Average Difference: 1.443 +/- 15.118 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 65 Average Difference: -0.083 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.760 ppm Count: 66 Average Difference: -0.150 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 66 Average Difference: -0.120 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 65 Average Difference: -0.327 +/- 0.665 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 65 Average Difference: -0.131 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.675 -2.175 RESID 883 (H): CA 56.720 56.720 59.016 -2.296 RESID 883 (H): CB 30.040 30.040 29.361 0.679 RESID 884 (E): N 121.300 121.300 119.678 1.622 RESID 884 (E): HA 4.223 4.223 4.005 0.218 RESID 884 (E): C 176.600 176.600 178.457 -1.857 RESID 884 (E): CA 57.510 57.510 59.211 -1.701 RESID 884 (E): CB 30.050 30.050 29.102 0.948 RESID 884 (E): H 8.428 8.428 8.932 -0.504 RESID 885 (N): N 119.500 119.500 118.119 1.381 RESID 885 (N): HA 4.690 4.690 4.437 0.253 RESID 885 (N): C 175.900 175.900 177.595 -1.695 RESID 885 (N): CA 53.760 53.760 55.786 -2.026 RESID 885 (N): CB 38.730 38.730 37.970 0.760 RESID 885 (N): H 8.474 8.474 7.722 0.752 RESID 886 (K): N 121.700 121.700 120.437 1.263 RESID 886 (K): HA 4.230 4.230 4.049 0.181 RESID 886 (K): C 177.700 177.700 179.239 -1.539 RESID 886 (K): CA 57.740 57.740 59.936 -2.196 RESID 886 (K): CB 32.560 32.560 32.228 0.332 RESID 886 (K): H 8.311 8.311 8.263 0.048 RESID 887 (Q): N 119.600 119.600 119.078 0.522 RESID 887 (Q): HA 4.239 4.239 4.060 0.179 RESID 887 (Q): C 177.200 177.200 178.482 -1.282 RESID 887 (Q): CA 58.230 58.230 58.825 -0.595 RESID 887 (Q): CB 28.910 28.910 28.732 0.178 RESID 887 (Q): H 8.247 8.247 7.658 0.589 RESID 888 (V): N 119.100 119.100 119.537 -0.437 RESID 888 (V): HA 3.782 3.782 3.623 0.159 RESID 888 (V): C 177.600 177.600 178.232 -0.632 RESID 888 (V): CA 65.320 65.320 66.567 -1.247 RESID 888 (V): CB 31.990 31.990 31.359 0.631 RESID 888 (V): H 7.843 7.843 7.974 -0.131 RESID 889 (E): N 120.400 120.400 119.477 0.923 RESID 889 (E): HA 3.978 3.978 3.960 0.018 RESID 889 (E): C 178.900 178.900 179.000 -0.100 RESID 889 (E): CA 59.640 59.640 59.632 0.008 RESID 889 (E): CB 29.470 29.470 29.383 0.087 RESID 889 (E): H 8.090 8.090 8.639 -0.549 RESID 890 (E): N 120.700 120.700 120.442 0.258 RESID 890 (E): HA 4.264 4.264 4.110 0.154 RESID 890 (E): C 178.200 178.200 178.960 -0.760 RESID 890 (E): CA 59.120 59.120 59.135 -0.015 RESID 890 (E): CB 29.670 29.670 29.255 0.416 RESID 890 (E): H 8.133 8.133 8.077 0.056 RESID 891 (I): N 119.400 119.400 120.904 -1.504 RESID 891 (I): HA 3.551 3.551 3.809 -0.258 RESID 891 (I): C 177.400 177.400 177.922 -0.522 RESID 891 (I): CA 65.820 65.820 64.742 1.078 RESID 891 (I): CB 37.900 37.900 37.682 0.218 RESID 891 (I): H 7.799 7.799 7.927 -0.128 RESID 892 (L): N 118.400 118.400 120.911 -2.511 RESID 892 (L): HA 4.108 4.108 3.965 0.143 RESID 892 (L): C 180.100 180.100 178.940 1.160 RESID 892 (L): CA 58.070 58.070 58.296 -0.226 RESID 892 (L): CB 41.690 41.690 40.891 0.799 RESID 892 (L): H 7.814 7.814 7.962 -0.148 RESID 893 (R): N 119.900 119.900 118.228 1.672 RESID 893 (R): HA 4.029 4.029 3.978 0.051 RESID 893 (R): C 179.500 179.500 179.008 0.492 RESID 893 (R): CA 59.790 59.790 59.767 0.023 RESID 893 (R): CB 30.140 30.140 30.053 0.087 RESID 893 (R): H 7.918 7.918 7.714 0.204 RESID 894 (L): N 121.300 121.300 120.277 1.023 RESID 894 (L): HA 4.075 4.075 3.942 0.133 RESID 894 (L): C 179.200 179.200 178.957 0.243 RESID 894 (L): CA 58.130 58.130 57.954 0.176 RESID 894 (L): CB 42.510 42.510 41.364 1.145 RESID 894 (L): H 8.236 8.236 7.817 0.419 RESID 895 (E): N 118.200 118.200 119.691 -1.491 RESID 895 (E): HA 3.962 3.962 3.951 0.011 RESID 895 (E): C 180.100 180.100 179.388 0.712 RESID 895 (E): CA 60.270 60.270 59.921 0.349 RESID 895 (E): CB 29.500 29.500 29.227 0.273 RESID 895 (E): H 8.780 8.780 8.392 0.388 RESID 896 (K): N 120.600 120.600 119.303 1.297 RESID 896 (K): C 178.300 178.300 179.230 -0.930 RESID 896 (K): CA 58.980 58.980 59.559 -0.579 RESID 896 (K): CB 31.840 31.840 32.587 -0.747 RESID 896 (K): H 7.884 7.884 7.664 0.220 RESID 897 (E): N 121.100 121.100 119.507 1.593 RESID 897 (E): HA 4.155 4.155 4.110 0.045 RESID 897 (E): C 179.800 179.800 179.213 0.587 RESID 897 (E): CA 59.870 59.870 58.813 1.057 RESID 897 (E): CB 29.230 29.230 29.525 -0.295 RESID 897 (E): H 7.913 7.913 8.105 -0.192 RESID 898 (I): N 120.000 120.000 120.771 -0.771 RESID 898 (I): HA 3.535 3.535 3.758 -0.223 RESID 898 (I): C 177.300 177.300 177.356 -0.056 RESID 898 (I): CA 66.300 66.300 63.698 2.602 RESID 898 (I): CB 38.130 38.130 38.210 -0.080 RESID 898 (I): H 8.274 8.274 8.602 -0.328 RESID 899 (E): N 120.400 120.400 120.616 -0.216 RESID 899 (E): HA 4.024 4.024 4.216 -0.192 RESID 899 (E): C 179.400 179.400 178.686 0.714 RESID 899 (E): CA 59.890 59.890 59.475 0.415 RESID 899 (E): CB 29.530 29.530 29.256 0.274 RESID 899 (E): H 7.891 7.891 7.935 -0.044 RESID 900 (D): N 119.600 119.600 120.248 -0.648 RESID 900 (D): HA 4.464 4.464 4.374 0.090 RESID 900 (D): C 179.800 179.800 178.843 0.957 RESID 900 (D): CA 57.710 57.710 57.123 0.587 RESID 900 (D): CB 40.560 40.560 40.466 0.094 RESID 900 (D): H 8.231 8.231 7.772 0.459 RESID 901 (L): N 122.200 122.200 120.804 1.396 RESID 901 (L): HA 4.122 4.122 4.007 0.115 RESID 901 (L): C 179.900 179.900 178.374 1.526 RESID 901 (L): CA 58.370 58.370 57.896 0.474 RESID 901 (L): CB 43.750 43.750 41.869 1.881 RESID 901 (L): H 8.470 8.470 7.730 0.740 RESID 902 (Q): N 121.000 121.000 118.043 2.957 RESID 902 (Q): HA 4.093 4.093 3.899 0.194 RESID 902 (Q): C 179.100 179.100 178.671 0.429 RESID 902 (Q): CA 59.420 59.420 59.472 -0.052 RESID 902 (Q): CB 27.800 27.800 28.390 -0.590 RESID 902 (Q): H 9.079 9.079 8.067 1.012 RESID 903 (R): N 119.900 119.900 119.268 0.632 RESID 903 (R): HA 4.200 4.200 4.070 0.130 RESID 903 (R): C 179.800 179.800 178.905 0.895 RESID 903 (R): CA 59.440 59.440 59.553 -0.113 RESID 903 (R): CB 30.280 30.280 30.153 0.127 RESID 903 (R): H 8.107 8.107 7.835 0.272 RESID 904 (M): N 119.500 119.500 118.710 0.790 RESID 904 (M): HA 4.218 4.218 4.182 0.036 RESID 904 (M): C 177.800 177.800 178.248 -0.448 RESID 904 (M): CA 58.590 58.590 57.729 0.861 RESID 904 (M): CB 32.280 32.280 31.630 0.650 RESID 904 (M): H 8.005 8.005 7.892 0.113 RESID 905 (K): N 121.900 121.900 120.238 1.662 RESID 905 (K): HA 4.369 4.369 3.951 0.418 RESID 905 (K): C 179.300 179.300 178.529 0.771 RESID 905 (K): CA 59.290 59.290 60.001 -0.711 RESID 905 (K): CB 32.420 32.420 32.238 0.182 RESID 905 (K): H 8.465 8.465 7.917 0.548 RESID 906 (E): N 119.200 119.200 119.402 -0.202 RESID 906 (E): HA 4.152 4.152 4.049 0.103 RESID 906 (E): C 179.400 179.400 179.091 0.309 RESID 906 (E): CA 59.360 59.360 59.109 0.251 RESID 906 (E): CB 29.620 29.620 29.549 0.071 RESID 906 (E): H 8.013 8.013 7.919 0.094 RESID 907 (R): N 120.000 120.000 119.262 0.738 RESID 907 (R): HA 4.161 4.161 4.025 0.136 RESID 907 (R): C 179.800 179.800 179.128 0.672 RESID 907 (R): CA 59.470 59.470 59.181 0.289 RESID 907 (R): CB 30.060 30.060 29.851 0.209 RESID 907 (R): H 7.946 7.946 8.469 -0.523 RESID 908 (Q): N 119.300 119.300 118.494 0.806 RESID 908 (Q): HA 4.269 4.269 4.107 0.162 RESID 908 (Q): C 178.400 178.400 178.631 -0.231 RESID 908 (Q): CA 59.410 59.410 58.629 0.781 RESID 908 (Q): CB 29.460 29.460 28.252 1.208 RESID 908 (Q): H 8.639 8.639 8.168 0.471 RESID 909 (E): N 120.300 120.300 120.806 -0.506 RESID 909 (E): HA 4.020 4.020 4.039 -0.019 RESID 909 (E): C 179.700 179.700 179.282 0.418 RESID 909 (E): CA 59.910 59.910 59.326 0.584 RESID 909 (E): CB 29.390 29.390 29.448 -0.058 RESID 909 (E): H 8.346 8.346 7.867 0.479 RESID 910 (L): N 121.100 121.100 119.992 1.108 RESID 910 (L): HA 4.231 4.231 4.005 0.226 RESID 910 (L): C 180.100 180.100 179.117 0.983 RESID 910 (L): CA 58.370 58.370 57.965 0.405 RESID 910 (L): CB 41.490 41.490 41.840 -0.350 RESID 910 (L): H 7.825 7.825 8.182 -0.357 RESID 911 (S): N 116.500 116.500 115.247 1.253 RESID 911 (S): HA 4.322 4.322 4.154 0.168 RESID 911 (S): C 177.300 177.300 176.600 0.700 RESID 911 (S): CA 62.340 62.340 62.250 0.090 RESID 911 (S): CB 62.990 62.990 62.998 -0.008 RESID 911 (S): H 8.142 8.142 7.823 0.319 RESID 912 (L): N 125.300 125.300 122.406 2.894 RESID 912 (L): HA 4.213 4.213 4.048 0.165 RESID 912 (L): C 179.500 179.500 178.197 1.303 RESID 912 (L): CA 58.390 58.390 58.181 0.209 RESID 912 (L): CB 41.620 41.620 41.856 -0.236 RESID 912 (L): H 8.651 8.651 7.959 0.692 RESID 913 (T): N 120.000 120.000 115.758 4.242 RESID 913 (T): HA 3.983 3.983 3.907 0.076 RESID 913 (T): C 176.800 176.800 176.925 -0.125 RESID 913 (T): CA 67.130 67.130 67.391 -0.261 RESID 913 (T): CB 68.680 68.680 68.353 0.327 RESID 913 (T): H 8.419 8.419 7.877 0.542 RESID 914 (E): N 122.200 122.200 121.425 0.775 RESID 914 (E): HA 4.058 4.058 4.016 0.042 RESID 914 (E): C 178.800 178.800 178.737 0.063 RESID 914 (E): CA 59.820 59.820 59.290 0.530 RESID 914 (E): CB 29.600 29.600 29.454 0.146 RESID 914 (E): H 8.189 8.189 7.928 0.261 RESID 915 (A): N 1.501 1.501 123.336 -121.835 RESID 915 (A): HA 4.217 4.217 4.008 0.209 RESID 915 (A): C 180.700 180.700 179.402 1.298 RESID 915 (A): CA 55.200 55.200 55.261 -0.061 RESID 915 (A): CB 17.900 17.900 18.150 -0.250 RESID 915 (A): H 8.315 8.315 8.130 0.185 RESID 916 (S): N 115.000 115.000 114.765 0.235 RESID 916 (S): HA 4.233 4.233 4.196 0.037 RESID 916 (S): C 176.700 176.700 176.855 -0.155 RESID 916 (S): CA 62.080 62.080 61.800 0.280 RESID 916 (S): CB 62.710 62.710 62.995 -0.285 RESID 916 (S): H 8.238 8.238 7.805 0.433 RESID 917 (L): N 123.500 123.500 122.355 1.145 RESID 917 (L): HA 4.113 4.113 3.935 0.178 RESID 917 (L): C 180.000 180.000 178.531 1.469 RESID 917 (L): CA 58.180 58.180 57.738 0.442 RESID 917 (L): CB 41.640 41.640 41.728 -0.088 RESID 917 (L): H 7.880 7.880 7.810 0.070 RESID 918 (Q): N 119.000 119.000 119.071 -0.071 RESID 918 (Q): HA 4.100 4.100 3.942 0.158 RESID 918 (Q): C 178.900 178.900 178.272 0.628 RESID 918 (Q): CA 58.910 58.910 59.293 -0.383 RESID 918 (Q): CB 28.290 28.290 28.479 -0.189 RESID 918 (Q): H 8.201 8.201 8.228 -0.027 RESID 919 (K): N 120.300 120.300 120.002 0.298 RESID 919 (K): HA 3.883 3.883 3.979 -0.096 RESID 919 (K): C 177.600 177.600 179.349 -1.749 RESID 919 (K): CA 60.600 60.600 59.622 0.978 RESID 919 (K): CB 32.380 32.380 32.248 0.132 RESID 919 (K): H 8.191 8.191 7.645 0.546 RESID 920 (L): N 119.100 119.100 120.038 -0.938 RESID 920 (L): HA 4.183 4.183 3.962 0.221 RESID 920 (L): C 179.500 179.500 179.136 0.364 RESID 920 (L): CA 58.270 58.270 58.273 -0.003 RESID 920 (L): CB 41.850 41.850 41.523 0.327 RESID 920 (L): H 7.738 7.738 7.806 -0.068 RESID 921 (Q): N 117.500 117.500 118.220 -0.720 RESID 921 (Q): HA 4.170 4.170 3.989 0.181 RESID 921 (Q): C 180.000 180.000 178.951 1.049 RESID 921 (Q): CA 59.100 59.100 58.722 0.378 RESID 921 (Q): CB 28.470 28.470 28.269 0.201 RESID 921 (Q): H 7.828 7.828 7.705 0.123 RESID 922 (L): N 121.500 121.500 120.490 1.010 RESID 922 (L): HA 3.964 3.964 3.958 0.006 RESID 922 (L): C 178.700 178.700 178.883 -0.183 RESID 922 (L): CA 58.160 58.160 58.433 -0.273 RESID 922 (L): CB 43.590 43.590 41.643 1.947 RESID 922 (L): H 8.078 8.078 7.898 0.180 RESID 923 (E): N 120.400 120.400 119.567 0.833 RESID 923 (E): HA 3.896 3.896 3.867 0.029 RESID 923 (E): C 180.100 180.100 179.093 1.007 RESID 923 (E): CA 60.440 60.440 59.726 0.714 RESID 923 (E): CB 29.270 29.270 29.129 0.141 RESID 923 (E): H 8.738 8.738 7.888 0.850 RESID 924 (D): N 120.100 120.100 120.175 -0.075 RESID 924 (D): HA 4.470 4.470 4.408 0.062 RESID 924 (D): C 178.800 178.800 178.245 0.555 RESID 924 (D): CA 57.490 57.490 56.928 0.562 RESID 924 (D): CB 40.490 40.490 40.775 -0.285 RESID 924 (D): H 8.102 8.102 7.815 0.287 RESID 925 (K): N 122.500 122.500 120.436 2.064 RESID 925 (K): HA 4.220 4.220 4.063 0.157 RESID 925 (K): C 178.700 178.700 179.016 -0.316 RESID 925 (K): CA 58.620 58.620 59.527 -0.907 RESID 925 (K): CB 31.550 31.550 32.579 -1.029 RESID 925 (K): H 7.825 7.825 7.523 0.302 RESID 926 (V): N 120.000 120.000 119.543 0.457 RESID 926 (V): HA 3.436 3.436 3.540 -0.104 RESID 926 (V): C 177.300 177.300 177.670 -0.370 RESID 926 (V): CA 67.820 67.820 66.831 0.990 RESID 926 (V): CB 31.700 31.700 31.719 -0.019 RESID 926 (V): H 8.578 8.578 8.570 0.008 RESID 927 (E): N 118.000 118.000 120.376 -2.376 RESID 927 (E): HA 4.111 4.111 3.917 0.194 RESID 927 (E): C 179.600 179.600 178.849 0.751 RESID 927 (E): CA 59.940 59.940 60.208 -0.268 RESID 927 (E): CB 29.270 29.270 29.424 -0.154 RESID 927 (E): H 7.848 7.848 8.645 -0.797 RESID 928 (E): N 120.900 120.900 119.652 1.248 RESID 928 (E): HA 4.112 4.112 4.063 0.049 RESID 928 (E): C 179.700 179.700 179.416 0.284 RESID 928 (E): CA 59.490 59.490 59.176 0.314 RESID 928 (E): CB 29.820 29.820 29.727 0.093 RESID 928 (E): H 8.139 8.139 7.819 0.320 RESID 929 (L): N 120.600 120.600 120.503 0.097 RESID 929 (L): HA 4.025 4.025 4.122 -0.097 RESID 929 (L): C 179.600 179.600 179.245 0.355 RESID 929 (L): CA 58.060 58.060 58.242 -0.182 RESID 929 (L): CB 43.360 43.360 41.660 1.700 RESID 929 (L): H 8.557 8.557 8.535 0.022 RESID 930 (L): N 122.000 122.000 120.502 1.498 RESID 930 (L): HA 4.067 4.067 3.876 0.191 RESID 930 (L): C 180.000 180.000 178.274 1.726 RESID 930 (L): CA 58.290 58.290 58.947 -0.657 RESID 930 (L): CB 42.090 42.090 41.770 0.320 RESID 930 (L): H 9.107 9.107 8.762 0.345 RESID 931 (S): N 114.800 114.800 114.870 -0.070 RESID 931 (S): HA 4.346 4.346 4.202 0.144 RESID 931 (S): C 177.700 177.700 177.088 0.612 RESID 931 (S): CA 61.790 61.790 62.047 -0.257 RESID 931 (S): CB 62.830 62.830 62.792 0.038 RESID 931 (S): H 7.883 7.883 7.971 -0.088 RESID 932 (K): N 122.200 122.200 121.836 0.364 RESID 932 (K): HA 4.220 4.220 4.086 0.134 RESID 932 (K): C 178.800 178.800 179.184 -0.384 RESID 932 (K): CA 59.780 59.780 59.840 -0.061 RESID 932 (K): CB 32.780 32.780 32.337 0.443 RESID 932 (K): H 8.202 8.202 8.136 0.066 RESID 933 (N): N 119.500 119.500 119.046 0.454 RESID 933 (N): HA 4.401 4.401 4.489 -0.088 RESID 933 (N): C 176.800 176.800 177.513 -0.713 RESID 933 (N): CA 57.330 57.330 56.072 1.258 RESID 933 (N): CB 39.010 39.010 38.032 0.978 RESID 933 (N): H 8.777 8.777 8.626 0.151 RESID 934 (Y): N 120.300 120.300 122.519 -2.219 RESID 934 (Y): HA 4.372 4.372 4.230 0.142 RESID 934 (Y): C 178.200 178.200 177.761 0.439 RESID 934 (Y): CA 60.840 60.840 61.138 -0.298 RESID 934 (Y): CB 37.930 37.930 38.395 -0.465 RESID 934 (Y): H 8.236 8.236 8.571 -0.335 RESID 935 (H): N 118.000 118.000 118.974 -0.974 RESID 935 (H): HA 4.353 4.353 3.996 0.357 RESID 935 (H): C 178.600 178.600 177.658 0.942 RESID 935 (H): CA 59.910 59.910 59.513 0.397 RESID 935 (H): CB 29.790 29.790 30.439 -0.649 RESID 935 (H): H 7.817 7.817 7.954 -0.137 RESID 936 (L): N 120.500 120.500 119.778 0.722 RESID 936 (L): HA 4.123 4.123 3.813 0.310 RESID 936 (L): C 178.900 178.900 178.935 -0.035 RESID 936 (L): CA 58.220 58.220 57.919 0.301 RESID 936 (L): CB 43.640 43.640 41.968 1.672 RESID 936 (L): H 8.522 8.522 8.620 -0.098 RESID 937 (E): N 119.600 119.600 119.780 -0.180 RESID 937 (E): HA 3.911 3.911 3.840 0.071 RESID 937 (E): C 180.300 180.300 179.243 1.057 RESID 937 (E): CA 60.280 60.280 59.880 0.400 RESID 937 (E): CB 29.270 29.270 29.278 -0.008 RESID 937 (E): H 8.856 8.856 8.724 0.132 RESID 938 (N): N 118.900 118.900 117.767 1.133 RESID 938 (N): HA 4.434 4.434 4.383 0.051 RESID 938 (N): C 177.900 177.900 177.978 -0.078 RESID 938 (N): CA 56.100 56.100 55.842 0.258 RESID 938 (N): CB 38.010 38.010 37.745 0.265 RESID 938 (N): H 7.735 7.735 7.843 -0.108 RESID 939 (E): N 123.800 123.800 121.114 2.686 RESID 939 (E): HA 4.442 4.442 3.976 0.466 RESID 939 (E): C 178.400 178.400 179.077 -0.677 RESID 939 (E): CA 58.710 58.710 59.315 -0.605 RESID 939 (E): CB 30.130 30.130 29.740 0.390 RESID 939 (E): H 8.098 8.098 7.590 0.508 RESID 940 (V): N 120.000 120.000 119.682 0.318 RESID 940 (V): HA 3.400 3.400 3.667 -0.267 RESID 940 (V): C 177.400 177.400 178.078 -0.678 RESID 940 (V): CA 67.720 67.720 66.248 1.472 RESID 940 (V): CB 31.630 31.630 30.960 0.670 RESID 940 (V): H 8.669 8.669 8.469 0.200 RESID 941 (A): N 119.800 119.800 122.577 -2.777 RESID 941 (A): HA 4.014 4.014 3.883 0.131 RESID 941 (A): C 180.500 180.500 178.961 1.539 RESID 941 (A): CA 55.400 55.400 55.532 -0.132 RESID 941 (A): CB 18.030 18.030 18.088 -0.058 RESID 941 (A): H 7.725 7.725 8.632 -0.907 RESID 942 (R): N 119.400 119.400 119.206 0.194 RESID 942 (R): HA 3.965 3.965 4.041 -0.076 RESID 942 (R): C 179.300 179.300 178.489 0.811 RESID 942 (R): CA 59.520 59.520 59.167 0.353 RESID 942 (R): CB 30.740 30.740 30.259 0.481 RESID 942 (R): H 7.904 7.904 7.659 0.245 RESID 943 (L): N 120.100 120.100 120.090 0.010 RESID 943 (L): HA 3.972 3.972 4.054 -0.082 RESID 943 (L): C 179.300 179.300 178.407 0.893 RESID 943 (L): CA 58.080 58.080 57.692 0.388 RESID 943 (L): CB 43.940 43.940 41.773 2.167 RESID 943 (L): H 8.417 8.417 7.706 0.711 RESID 944 (K): N 118.700 118.700 118.886 -0.186 RESID 944 (K): HA 3.824 3.824 3.916 -0.092 RESID 944 (K): C 179.500 179.500 179.404 0.096 RESID 944 (K): CA 60.800 60.800 59.906 0.895 RESID 944 (K): CB 32.460 32.460 32.172 0.288 RESID 944 (K): H 8.955 8.955 8.451 0.504 RESID 945 (K): N 117.000 117.000 119.789 -2.789 RESID 945 (K): HA 4.164 4.164 4.074 0.090 RESID 945 (K): C 179.000 179.000 178.831 0.169 RESID 945 (K): CA 58.670 58.670 59.309 -0.640 RESID 945 (K): CB 32.270 32.270 32.251 0.019 RESID 945 (K): H 7.291 7.291 8.216 -0.925 RESID 946 (L): N 118.700 118.700 118.125 0.575 RESID 946 (L): HA 4.203 4.203 4.029 0.174 RESID 946 (L): C 179.000 179.000 178.665 0.335 RESID 946 (L): CA 57.120 57.120 57.218 -0.098 RESID 946 (L): CB 42.680 42.680 41.709 0.971 RESID 946 (L): H 7.441 7.441 7.252 0.189 RESID 947 (V): N 113.800 113.800 117.030 -3.230 RESID 947 (V): HA 4.148 4.148 3.901 0.247 RESID 947 (V): C 176.600 176.600 176.998 -0.398 RESID 947 (V): CA 62.750 62.750 63.925 -1.175 RESID 947 (V): CB 32.620 32.620 32.356 0.264 RESID 947 (V): H 7.677 7.677 7.321 0.356 RESID 948 (G): N 109.600 109.600 104.577 5.023 RESID 948 (G): C 174.200 174.200 173.850 0.350 RESID 948 (G): CA 46.020 46.020 44.965 1.056 RESID 948 (G): H 7.853 7.853 8.192 -0.339 N HA C CA CB H RESID 884 (E): 1.622 0.218 -1.857 -1.701 0.948 -0.504 RESID 885 (N): 1.381 0.253 -1.695 -2.026 0.760 0.752 RESID 886 (K): 1.263 0.181 -1.539 -2.196 0.332 0.048 RESID 887 (Q): 0.522 0.179 -1.282 -0.595 0.178 0.589 RESID 888 (V): -0.437 0.159 -0.632 -1.247 0.631 -0.131 RESID 889 (E): 0.923 0.018 -0.100 0.008 0.087 -0.549 RESID 890 (E): 0.258 0.154 -0.760 -0.015 0.416 0.056 RESID 891 (I): -1.504 -0.258 -0.522 1.078 0.218 -0.128 RESID 892 (L): -2.511 0.143 1.160 -0.226 0.799 -0.148 RESID 893 (R): 1.672 0.051 0.492 0.023 0.087 0.204 RESID 894 (L): 1.023 0.133 0.243 0.176 1.145 0.419 RESID 895 (E): -1.491 0.011 0.712 0.349 0.273 0.388 RESID 896 (K): 1.297 ----- -0.930 -0.579 -0.747 0.220 RESID 897 (E): 1.593 0.045 0.587 1.057 -0.295 -0.192 RESID 898 (I): -0.771 -0.223 -0.056 2.602 -0.080 -0.328 RESID 899 (E): -0.216 -0.192 0.714 0.415 0.274 -0.044 RESID 900 (D): -0.648 0.090 0.957 0.587 0.094 0.459 RESID 901 (L): 1.396 0.115 1.526 0.474 1.881 0.740 RESID 902 (Q): 2.957 0.194 0.429 -0.052 -0.590 1.012 RESID 903 (R): 0.632 0.130 0.895 -0.113 0.127 0.272 RESID 904 (M): 0.790 0.036 -0.448 0.861 0.650 0.113 RESID 905 (K): 1.662 0.418 0.771 -0.711 0.182 0.548 RESID 906 (E): -0.202 0.103 0.309 0.251 0.071 0.094 RESID 907 (R): 0.738 0.136 0.672 0.289 0.209 -0.523 RESID 908 (Q): 0.806 0.162 -0.231 0.781 1.208 0.471 RESID 909 (E): -0.506 -0.019 0.418 0.584 -0.058 0.479 RESID 910 (L): 1.108 0.226 0.983 0.405 -0.350 -0.357 RESID 911 (S): 1.253 0.168 0.700 0.090 -0.008 0.319 RESID 912 (L): 2.894 0.165 1.303 0.209 -0.236 0.692 RESID 913 (T): 4.242 0.076 -0.125 -0.261 0.327 0.542 RESID 914 (E): 0.775 0.042 0.063 0.530 0.146 0.261 RESID 915 (A): -121.835 0.209 1.298 -0.061 -0.250 0.185 RESID 916 (S): 0.235 0.037 -0.155 0.280 -0.285 0.433 RESID 917 (L): 1.145 0.178 1.469 0.442 -0.088 0.070 RESID 918 (Q): -0.071 0.158 0.628 -0.383 -0.189 -0.027 RESID 919 (K): 0.298 -0.096 -1.749 0.978 0.132 0.546 RESID 920 (L): -0.938 0.221 0.364 -0.003 0.327 -0.068 RESID 921 (Q): -0.720 0.181 1.049 0.378 0.201 0.123 RESID 922 (L): 1.010 0.006 -0.183 -0.273 1.947 0.180 RESID 923 (E): 0.833 0.029 1.007 0.714 0.141 0.850 RESID 924 (D): -0.075 0.062 0.555 0.562 -0.285 0.287 RESID 925 (K): 2.064 0.157 -0.316 -0.907 -1.029 0.302 RESID 926 (V): 0.457 -0.104 -0.370 0.990 -0.019 0.008 RESID 927 (E): -2.376 0.194 0.751 -0.268 -0.154 -0.797 RESID 928 (E): 1.248 0.049 0.284 0.314 0.093 0.320 RESID 929 (L): 0.097 -0.097 0.355 -0.182 1.700 0.022 RESID 930 (L): 1.498 0.191 1.726 -0.657 0.320 0.345 RESID 931 (S): -0.070 0.144 0.612 -0.257 0.038 -0.088 RESID 932 (K): 0.364 0.134 -0.384 -0.061 0.443 0.066 RESID 933 (N): 0.454 -0.088 -0.713 1.258 0.978 0.151 RESID 934 (Y): -2.219 0.142 0.439 -0.298 -0.465 -0.335 RESID 935 (H): -0.974 0.357 0.942 0.397 -0.649 -0.137 RESID 936 (L): 0.722 0.310 -0.035 0.301 1.672 -0.098 RESID 937 (E): -0.180 0.071 1.057 0.400 -0.008 0.132 RESID 938 (N): 1.133 0.051 -0.078 0.258 0.265 -0.108 RESID 939 (E): 2.686 0.466 -0.677 -0.605 0.390 0.508 RESID 940 (V): 0.318 -0.267 -0.678 1.472 0.670 0.200 RESID 941 (A): -2.777 0.131 1.539 -0.132 -0.058 -0.907 RESID 942 (R): 0.194 -0.076 0.811 0.353 0.481 0.245 RESID 943 (L): 0.010 -0.082 0.893 0.388 2.167 0.711 RESID 944 (K): -0.186 -0.092 0.096 0.895 0.288 0.504 RESID 945 (K): -2.789 0.090 0.169 -0.640 0.019 -0.925 RESID 946 (L): 0.575 0.174 0.335 -0.098 0.971 0.189 RESID 947 (V): -3.230 0.247 -0.398 -1.175 0.264 0.356 RESID 948 (G): 5.023 ----- 0.350 1.056 ----- -0.339 DATA CS_STAT_INFO N RMS: 15.192 ppm Count: 65 Average Difference: 1.470 +/- 15.239 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 65 Average Difference: -0.098 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 66 Average Difference: -0.175 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 66 Average Difference: -0.063 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.693 ppm Count: 65 Average Difference: -0.298 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 65 Average Difference: -0.133 +/- 0.405 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.171 -1.671 RESID 883 (H): CA 56.720 56.720 57.794 -1.074 RESID 883 (H): CB 30.040 30.040 29.547 0.493 RESID 884 (E): N 121.300 121.300 121.061 0.239 RESID 884 (E): HA 4.223 4.223 4.129 0.094 RESID 884 (E): C 176.600 176.600 178.117 -1.517 RESID 884 (E): CA 57.510 57.510 58.850 -1.340 RESID 884 (E): CB 30.050 30.050 29.260 0.790 RESID 884 (E): H 8.428 8.428 8.847 -0.419 RESID 885 (N): N 119.500 119.500 118.276 1.224 RESID 885 (N): HA 4.690 4.690 4.446 0.244 RESID 885 (N): C 175.900 175.900 177.520 -1.620 RESID 885 (N): CA 53.760 53.760 55.814 -2.054 RESID 885 (N): CB 38.730 38.730 38.049 0.681 RESID 885 (N): H 8.474 8.474 7.783 0.691 RESID 886 (K): N 121.700 121.700 120.452 1.248 RESID 886 (K): HA 4.230 4.230 4.047 0.183 RESID 886 (K): C 177.700 177.700 179.238 -1.538 RESID 886 (K): CA 57.740 57.740 59.984 -2.244 RESID 886 (K): CB 32.560 32.560 32.225 0.335 RESID 886 (K): H 8.311 8.311 7.746 0.565 RESID 887 (Q): N 119.600 119.600 119.296 0.304 RESID 887 (Q): HA 4.239 4.239 4.063 0.176 RESID 887 (Q): C 177.200 177.200 178.637 -1.437 RESID 887 (Q): CA 58.230 58.230 58.972 -0.742 RESID 887 (Q): CB 28.910 28.910 28.890 0.021 RESID 887 (Q): H 8.247 8.247 7.714 0.533 RESID 888 (V): N 119.100 119.100 119.734 -0.634 RESID 888 (V): HA 3.782 3.782 3.614 0.168 RESID 888 (V): C 177.600 177.600 178.168 -0.568 RESID 888 (V): CA 65.320 65.320 66.680 -1.360 RESID 888 (V): CB 31.990 31.990 31.370 0.620 RESID 888 (V): H 7.843 7.843 7.982 -0.139 RESID 889 (E): N 120.400 120.400 119.241 1.159 RESID 889 (E): HA 3.978 3.978 3.970 0.008 RESID 889 (E): C 178.900 178.900 178.927 -0.027 RESID 889 (E): CA 59.640 59.640 59.672 -0.032 RESID 889 (E): CB 29.470 29.470 29.395 0.075 RESID 889 (E): H 8.090 8.090 8.671 -0.581 RESID 890 (E): N 120.700 120.700 120.414 0.286 RESID 890 (E): HA 4.264 4.264 4.080 0.183 RESID 890 (E): C 178.200 178.200 179.098 -0.898 RESID 890 (E): CA 59.120 59.120 59.275 -0.155 RESID 890 (E): CB 29.670 29.670 29.655 0.015 RESID 890 (E): H 8.133 8.133 8.274 -0.141 RESID 891 (I): N 119.400 119.400 120.847 -1.447 RESID 891 (I): HA 3.551 3.551 3.749 -0.198 RESID 891 (I): C 177.400 177.400 177.832 -0.432 RESID 891 (I): CA 65.820 65.820 64.692 1.128 RESID 891 (I): CB 37.900 37.900 37.916 -0.016 RESID 891 (I): H 7.799 7.799 8.262 -0.463 RESID 892 (L): N 118.400 118.400 120.182 -1.782 RESID 892 (L): HA 4.108 4.108 3.912 0.196 RESID 892 (L): C 180.100 180.100 179.249 0.851 RESID 892 (L): CA 58.070 58.070 58.174 -0.104 RESID 892 (L): CB 41.690 41.690 41.281 0.409 RESID 892 (L): H 7.814 7.814 7.817 -0.003 RESID 893 (R): N 119.900 119.900 118.927 0.973 RESID 893 (R): HA 4.029 4.029 4.014 0.015 RESID 893 (R): C 179.500 179.500 178.987 0.513 RESID 893 (R): CA 59.790 59.790 59.490 0.300 RESID 893 (R): CB 30.140 30.140 30.036 0.104 RESID 893 (R): H 7.918 7.918 7.623 0.295 RESID 894 (L): N 121.300 121.300 120.268 1.032 RESID 894 (L): HA 4.075 4.075 4.029 0.046 RESID 894 (L): C 179.200 179.200 178.992 0.208 RESID 894 (L): CA 58.130 58.130 57.837 0.293 RESID 894 (L): CB 42.510 42.510 41.634 0.876 RESID 894 (L): H 8.236 8.236 7.992 0.243 RESID 895 (E): N 118.200 118.200 119.713 -1.513 RESID 895 (E): HA 3.962 3.962 3.931 0.031 RESID 895 (E): C 180.100 180.100 179.255 0.845 RESID 895 (E): CA 60.270 60.270 60.004 0.266 RESID 895 (E): CB 29.500 29.500 29.225 0.275 RESID 895 (E): H 8.780 8.780 8.237 0.543 RESID 896 (K): N 120.600 120.600 119.254 1.346 RESID 896 (K): C 178.300 178.300 179.317 -1.017 RESID 896 (K): CA 58.980 58.980 59.773 -0.792 RESID 896 (K): CB 31.840 31.840 32.464 -0.624 RESID 896 (K): H 7.884 7.884 7.742 0.141 RESID 897 (E): N 121.100 121.100 120.028 1.072 RESID 897 (E): HA 4.155 4.155 4.075 0.080 RESID 897 (E): C 179.800 179.800 179.171 0.629 RESID 897 (E): CA 59.870 59.870 59.359 0.511 RESID 897 (E): CB 29.230 29.230 29.770 -0.540 RESID 897 (E): H 7.913 7.913 7.764 0.149 RESID 898 (I): N 120.000 120.000 120.103 -0.103 RESID 898 (I): HA 3.535 3.535 3.768 -0.234 RESID 898 (I): C 177.300 177.300 178.102 -0.802 RESID 898 (I): CA 66.300 66.300 64.028 2.272 RESID 898 (I): CB 38.130 38.130 37.007 1.123 RESID 898 (I): H 8.274 8.274 8.676 -0.402 RESID 899 (E): N 120.400 120.400 120.993 -0.593 RESID 899 (E): HA 4.024 4.024 4.094 -0.070 RESID 899 (E): C 179.400 179.400 178.624 0.776 RESID 899 (E): CA 59.890 59.890 59.749 0.141 RESID 899 (E): CB 29.530 29.530 29.503 0.027 RESID 899 (E): H 7.891 7.891 8.608 -0.718 RESID 900 (D): N 119.600 119.600 120.358 -0.758 RESID 900 (D): HA 4.464 4.464 4.394 0.070 RESID 900 (D): C 179.800 179.800 178.976 0.824 RESID 900 (D): CA 57.710 57.710 57.202 0.508 RESID 900 (D): CB 40.560 40.560 40.426 0.134 RESID 900 (D): H 8.231 8.231 7.874 0.357 RESID 901 (L): N 122.200 122.200 120.366 1.834 RESID 901 (L): HA 4.122 4.122 3.891 0.231 RESID 901 (L): C 179.900 179.900 178.979 0.921 RESID 901 (L): CA 58.370 58.370 58.027 0.343 RESID 901 (L): CB 43.750 43.750 41.746 2.004 RESID 901 (L): H 8.470 8.470 7.829 0.641 RESID 902 (Q): N 121.000 121.000 118.256 2.744 RESID 902 (Q): HA 4.093 4.093 3.887 0.206 RESID 902 (Q): C 179.100 179.100 178.685 0.415 RESID 902 (Q): CA 59.420 59.420 59.635 -0.215 RESID 902 (Q): CB 27.800 27.800 28.505 -0.705 RESID 902 (Q): H 9.079 9.079 8.174 0.905 RESID 903 (R): N 119.900 119.900 119.523 0.377 RESID 903 (R): HA 4.200 4.200 4.064 0.136 RESID 903 (R): C 179.800 179.800 179.028 0.772 RESID 903 (R): CA 59.440 59.440 59.374 0.066 RESID 903 (R): CB 30.280 30.280 30.128 0.152 RESID 903 (R): H 8.107 8.107 7.900 0.207 RESID 904 (M): N 119.500 119.500 119.243 0.257 RESID 904 (M): HA 4.218 4.218 4.179 0.039 RESID 904 (M): C 177.800 177.800 178.645 -0.845 RESID 904 (M): CA 58.590 58.590 57.976 0.614 RESID 904 (M): CB 32.280 32.280 31.722 0.558 RESID 904 (M): H 8.005 8.005 8.215 -0.210 RESID 905 (K): N 121.900 121.900 119.964 1.936 RESID 905 (K): HA 4.369 4.369 4.213 0.156 RESID 905 (K): C 179.300 179.300 179.603 -0.303 RESID 905 (K): CA 59.290 59.290 59.681 -0.391 RESID 905 (K): CB 32.420 32.420 32.371 0.049 RESID 905 (K): H 8.465 8.465 8.280 0.185 RESID 906 (E): N 119.200 119.200 119.196 0.004 RESID 906 (E): HA 4.152 4.152 4.081 0.071 RESID 906 (E): C 179.400 179.400 179.280 0.120 RESID 906 (E): CA 59.360 59.360 59.121 0.239 RESID 906 (E): CB 29.620 29.620 29.314 0.306 RESID 906 (E): H 8.013 8.013 7.951 0.062 RESID 907 (R): N 120.000 120.000 119.140 0.860 RESID 907 (R): HA 4.161 4.161 3.922 0.239 RESID 907 (R): C 179.800 179.800 178.993 0.807 RESID 907 (R): CA 59.470 59.470 59.951 -0.481 RESID 907 (R): CB 30.060 30.060 30.171 -0.111 RESID 907 (R): H 7.946 7.946 8.655 -0.709 RESID 908 (Q): N 119.300 119.300 118.687 0.613 RESID 908 (Q): HA 4.269 4.269 3.951 0.318 RESID 908 (Q): C 178.400 178.400 178.302 0.098 RESID 908 (Q): CA 59.410 59.410 59.535 -0.125 RESID 908 (Q): CB 29.460 29.460 28.559 0.901 RESID 908 (Q): H 8.639 8.639 8.176 0.463 RESID 909 (E): N 120.300 120.300 119.833 0.467 RESID 909 (E): HA 4.020 4.020 4.069 -0.049 RESID 909 (E): C 179.700 179.700 179.236 0.464 RESID 909 (E): CA 59.910 59.910 59.074 0.836 RESID 909 (E): CB 29.390 29.390 29.364 0.025 RESID 909 (E): H 8.346 8.346 7.778 0.568 RESID 910 (L): N 121.100 121.100 120.445 0.655 RESID 910 (L): HA 4.231 4.231 4.077 0.154 RESID 910 (L): C 180.100 180.100 178.969 1.131 RESID 910 (L): CA 58.370 58.370 58.207 0.163 RESID 910 (L): CB 41.490 41.490 41.608 -0.118 RESID 910 (L): H 7.825 7.825 8.209 -0.384 RESID 911 (S): N 116.500 116.500 115.508 0.992 RESID 911 (S): HA 4.322 4.322 4.165 0.157 RESID 911 (S): C 177.300 177.300 176.914 0.386 RESID 911 (S): CA 62.340 62.340 62.047 0.293 RESID 911 (S): CB 62.990 62.990 62.795 0.195 RESID 911 (S): H 8.142 8.142 7.922 0.220 RESID 912 (L): N 125.300 125.300 122.471 2.829 RESID 912 (L): HA 4.213 4.213 4.017 0.196 RESID 912 (L): C 179.500 179.500 179.074 0.426 RESID 912 (L): CA 58.390 58.390 58.007 0.383 RESID 912 (L): CB 41.620 41.620 41.833 -0.213 RESID 912 (L): H 8.651 8.651 8.062 0.589 RESID 913 (T): N 120.000 120.000 116.050 3.950 RESID 913 (T): HA 3.983 3.983 3.938 0.045 RESID 913 (T): C 176.800 176.800 177.194 -0.394 RESID 913 (T): CA 67.130 67.130 67.303 -0.173 RESID 913 (T): CB 68.680 68.680 68.377 0.303 RESID 913 (T): H 8.419 8.419 7.889 0.530 RESID 914 (E): N 122.200 122.200 121.384 0.816 RESID 914 (E): HA 4.058 4.058 4.102 -0.044 RESID 914 (E): C 178.800 178.800 178.756 0.044 RESID 914 (E): CA 59.820 59.820 59.434 0.386 RESID 914 (E): CB 29.600 29.600 29.052 0.548 RESID 914 (E): H 8.189 8.189 8.094 0.095 RESID 915 (A): N 1.501 1.501 122.074 -120.573 RESID 915 (A): HA 4.217 4.217 4.081 0.136 RESID 915 (A): C 180.700 180.700 179.846 0.854 RESID 915 (A): CA 55.200 55.200 55.137 0.063 RESID 915 (A): CB 17.900 17.900 18.267 -0.367 RESID 915 (A): H 8.315 8.315 8.469 -0.154 RESID 916 (S): N 115.000 115.000 115.596 -0.596 RESID 916 (S): HA 4.233 4.233 4.114 0.119 RESID 916 (S): C 176.700 176.700 176.739 -0.039 RESID 916 (S): CA 62.080 62.080 62.102 -0.022 RESID 916 (S): CB 62.710 62.710 62.995 -0.285 RESID 916 (S): H 8.238 8.238 8.335 -0.097 RESID 917 (L): N 123.500 123.500 122.017 1.483 RESID 917 (L): HA 4.113 4.113 3.925 0.188 RESID 917 (L): C 180.000 180.000 178.767 1.233 RESID 917 (L): CA 58.180 58.180 57.950 0.230 RESID 917 (L): CB 41.640 41.640 41.577 0.063 RESID 917 (L): H 7.880 7.880 7.737 0.143 RESID 918 (Q): N 119.000 119.000 118.258 0.742 RESID 918 (Q): HA 4.100 4.100 3.985 0.115 RESID 918 (Q): C 178.900 178.900 178.767 0.133 RESID 918 (Q): CA 58.910 58.910 58.752 0.158 RESID 918 (Q): CB 28.290 28.290 28.074 0.216 RESID 918 (Q): H 8.201 8.201 7.793 0.408 RESID 919 (K): N 120.300 120.300 119.802 0.498 RESID 919 (K): HA 3.883 3.883 4.058 -0.175 RESID 919 (K): C 177.600 177.600 179.238 -1.638 RESID 919 (K): CA 60.600 60.600 58.430 2.170 RESID 919 (K): CB 32.380 32.380 31.926 0.454 RESID 919 (K): H 8.191 8.191 7.670 0.521 RESID 920 (L): N 119.100 119.100 120.217 -1.117 RESID 920 (L): HA 4.183 4.183 3.978 0.205 RESID 920 (L): C 179.500 179.500 178.878 0.622 RESID 920 (L): CA 58.270 58.270 58.643 -0.373 RESID 920 (L): CB 41.850 41.850 41.489 0.361 RESID 920 (L): H 7.738 7.738 7.930 -0.192 RESID 921 (Q): N 117.500 117.500 118.131 -0.631 RESID 921 (Q): HA 4.170 4.170 4.025 0.145 RESID 921 (Q): C 180.000 180.000 178.921 1.079 RESID 921 (Q): CA 59.100 59.100 58.463 0.637 RESID 921 (Q): CB 28.470 28.470 28.343 0.127 RESID 921 (Q): H 7.828 7.828 7.790 0.038 RESID 922 (L): N 121.500 121.500 120.441 1.059 RESID 922 (L): HA 3.964 3.964 3.964 -0.000 RESID 922 (L): C 178.700 178.700 178.909 -0.209 RESID 922 (L): CA 58.160 58.160 58.345 -0.185 RESID 922 (L): CB 43.590 43.590 41.621 1.969 RESID 922 (L): H 8.078 8.078 7.848 0.230 RESID 923 (E): N 120.400 120.400 119.940 0.460 RESID 923 (E): HA 3.896 3.896 3.887 0.009 RESID 923 (E): C 180.100 180.100 179.121 0.979 RESID 923 (E): CA 60.440 60.440 59.834 0.606 RESID 923 (E): CB 29.270 29.270 29.160 0.111 RESID 923 (E): H 8.738 8.738 7.966 0.772 RESID 924 (D): N 120.100 120.100 119.890 0.210 RESID 924 (D): HA 4.470 4.470 4.408 0.062 RESID 924 (D): C 178.800 178.800 178.608 0.192 RESID 924 (D): CA 57.490 57.490 57.056 0.434 RESID 924 (D): CB 40.490 40.490 40.267 0.223 RESID 924 (D): H 8.102 8.102 7.878 0.224 RESID 925 (K): N 122.500 122.500 121.653 0.847 RESID 925 (K): HA 4.220 4.220 4.048 0.172 RESID 925 (K): C 178.700 178.700 178.977 -0.277 RESID 925 (K): CA 58.620 58.620 59.533 -0.913 RESID 925 (K): CB 31.550 31.550 32.569 -1.019 RESID 925 (K): H 7.825 7.825 7.557 0.268 RESID 926 (V): N 120.000 120.000 119.335 0.665 RESID 926 (V): HA 3.436 3.436 3.548 -0.112 RESID 926 (V): C 177.300 177.300 177.670 -0.370 RESID 926 (V): CA 67.820 67.820 66.811 1.009 RESID 926 (V): CB 31.700 31.700 31.757 -0.057 RESID 926 (V): H 8.578 8.578 8.265 0.313 RESID 927 (E): N 118.000 118.000 120.399 -2.399 RESID 927 (E): HA 4.111 4.111 3.925 0.186 RESID 927 (E): C 179.600 179.600 178.864 0.736 RESID 927 (E): CA 59.940 59.940 60.175 -0.235 RESID 927 (E): CB 29.270 29.270 29.497 -0.227 RESID 927 (E): H 7.848 7.848 8.617 -0.769 RESID 928 (E): N 120.900 120.900 119.513 1.387 RESID 928 (E): HA 4.112 4.112 4.072 0.040 RESID 928 (E): C 179.700 179.700 179.375 0.325 RESID 928 (E): CA 59.490 59.490 59.210 0.280 RESID 928 (E): CB 29.820 29.820 29.736 0.084 RESID 928 (E): H 8.139 8.139 8.314 -0.175 RESID 929 (L): N 120.600 120.600 120.216 0.384 RESID 929 (L): HA 4.025 4.025 4.042 -0.017 RESID 929 (L): C 179.600 179.600 178.997 0.603 RESID 929 (L): CA 58.060 58.060 57.910 0.150 RESID 929 (L): CB 43.360 43.360 41.850 1.510 RESID 929 (L): H 8.557 8.557 8.334 0.223 RESID 930 (L): N 122.000 122.000 120.110 1.890 RESID 930 (L): HA 4.067 4.067 3.901 0.166 RESID 930 (L): C 180.000 180.000 178.481 1.519 RESID 930 (L): CA 58.290 58.290 58.446 -0.156 RESID 930 (L): CB 42.090 42.090 41.830 0.260 RESID 930 (L): H 9.107 9.107 8.433 0.674 RESID 931 (S): N 114.800 114.800 114.860 -0.060 RESID 931 (S): HA 4.346 4.346 4.094 0.252 RESID 931 (S): C 177.700 177.700 177.019 0.681 RESID 931 (S): CA 61.790 61.790 61.563 0.227 RESID 931 (S): CB 62.830 62.830 62.941 -0.111 RESID 931 (S): H 7.883 7.883 8.105 -0.222 RESID 932 (K): N 122.200 122.200 121.505 0.695 RESID 932 (K): HA 4.220 4.220 4.052 0.168 RESID 932 (K): C 178.800 178.800 179.028 -0.228 RESID 932 (K): CA 59.780 59.780 59.722 0.058 RESID 932 (K): CB 32.780 32.780 32.371 0.409 RESID 932 (K): H 8.202 8.202 7.776 0.426 RESID 933 (N): N 119.500 119.500 118.623 0.877 RESID 933 (N): HA 4.401 4.401 4.473 -0.072 RESID 933 (N): C 176.800 176.800 177.513 -0.713 RESID 933 (N): CA 57.330 57.330 56.348 0.982 RESID 933 (N): CB 39.010 39.010 38.446 0.564 RESID 933 (N): H 8.777 8.777 8.422 0.355 RESID 934 (Y): N 120.300 120.300 122.193 -1.893 RESID 934 (Y): HA 4.372 4.372 4.200 0.172 RESID 934 (Y): C 178.200 178.200 177.722 0.478 RESID 934 (Y): CA 60.840 60.840 61.638 -0.798 RESID 934 (Y): CB 37.930 37.930 38.289 -0.359 RESID 934 (Y): H 8.236 8.236 8.569 -0.333 RESID 935 (H): N 118.000 118.000 119.378 -1.378 RESID 935 (H): HA 4.353 4.353 4.168 0.185 RESID 935 (H): C 178.600 178.600 177.605 0.995 RESID 935 (H): CA 59.910 59.910 59.861 0.049 RESID 935 (H): CB 29.790 29.790 29.745 0.045 RESID 935 (H): H 7.817 7.817 7.902 -0.085 RESID 936 (L): N 120.500 120.500 119.243 1.257 RESID 936 (L): HA 4.123 4.123 4.012 0.111 RESID 936 (L): C 178.900 178.900 179.035 -0.135 RESID 936 (L): CA 58.220 58.220 57.403 0.817 RESID 936 (L): CB 43.640 43.640 40.808 2.832 RESID 936 (L): H 8.522 8.522 7.981 0.541 RESID 937 (E): N 119.600 119.600 120.663 -1.063 RESID 937 (E): HA 3.911 3.911 3.812 0.099 RESID 937 (E): C 180.300 180.300 178.872 1.428 RESID 937 (E): CA 60.280 60.280 59.925 0.354 RESID 937 (E): CB 29.270 29.270 29.383 -0.113 RESID 937 (E): H 8.856 8.856 8.627 0.229 RESID 938 (N): N 118.900 118.900 117.667 1.233 RESID 938 (N): HA 4.434 4.434 4.284 0.150 RESID 938 (N): C 177.900 177.900 177.757 0.143 RESID 938 (N): CA 56.100 56.100 56.272 -0.172 RESID 938 (N): CB 38.010 38.010 38.324 -0.314 RESID 938 (N): H 7.735 7.735 7.954 -0.219 RESID 939 (E): N 123.800 123.800 120.834 2.966 RESID 939 (E): HA 4.442 4.442 3.937 0.505 RESID 939 (E): C 178.400 178.400 179.090 -0.690 RESID 939 (E): CA 58.710 58.710 59.248 -0.538 RESID 939 (E): CB 30.130 30.130 29.699 0.431 RESID 939 (E): H 8.098 8.098 7.587 0.511 RESID 940 (V): N 120.000 120.000 119.593 0.407 RESID 940 (V): HA 3.400 3.400 3.671 -0.271 RESID 940 (V): C 177.400 177.400 178.057 -0.657 RESID 940 (V): CA 67.720 67.720 66.219 1.501 RESID 940 (V): CB 31.630 31.630 31.011 0.619 RESID 940 (V): H 8.669 8.669 8.417 0.252 RESID 941 (A): N 119.800 119.800 121.922 -2.122 RESID 941 (A): HA 4.014 4.014 3.938 0.076 RESID 941 (A): C 180.500 180.500 179.343 1.157 RESID 941 (A): CA 55.400 55.400 55.318 0.083 RESID 941 (A): CB 18.030 18.030 18.106 -0.076 RESID 941 (A): H 7.725 7.725 8.461 -0.736 RESID 942 (R): N 119.400 119.400 119.159 0.241 RESID 942 (R): HA 3.965 3.965 4.020 -0.055 RESID 942 (R): C 179.300 179.300 178.710 0.590 RESID 942 (R): CA 59.520 59.520 59.188 0.332 RESID 942 (R): CB 30.740 30.740 30.119 0.622 RESID 942 (R): H 7.904 7.904 7.578 0.326 RESID 943 (L): N 120.100 120.100 119.555 0.545 RESID 943 (L): HA 3.972 3.972 3.971 0.001 RESID 943 (L): C 179.300 179.300 178.904 0.396 RESID 943 (L): CA 58.080 58.080 57.505 0.575 RESID 943 (L): CB 43.940 43.940 41.804 2.136 RESID 943 (L): H 8.417 8.417 7.620 0.797 RESID 944 (K): N 118.700 118.700 119.285 -0.585 RESID 944 (K): HA 3.824 3.824 3.904 -0.080 RESID 944 (K): C 179.500 179.500 178.807 0.693 RESID 944 (K): CA 60.800 60.800 59.884 0.916 RESID 944 (K): CB 32.460 32.460 32.112 0.348 RESID 944 (K): H 8.955 8.955 8.348 0.607 RESID 945 (K): N 117.000 117.000 118.744 -1.744 RESID 945 (K): HA 4.164 4.164 4.194 -0.030 RESID 945 (K): C 179.000 179.000 178.977 0.023 RESID 945 (K): CA 58.670 58.670 59.019 -0.349 RESID 945 (K): CB 32.270 32.270 32.224 0.046 RESID 945 (K): H 7.291 7.291 7.811 -0.520 RESID 946 (L): N 118.700 118.700 118.794 -0.094 RESID 946 (L): HA 4.203 4.203 4.020 0.183 RESID 946 (L): C 179.000 179.000 178.956 0.044 RESID 946 (L): CA 57.120 57.120 57.153 -0.033 RESID 946 (L): CB 42.680 42.680 41.715 0.965 RESID 946 (L): H 7.441 7.441 7.480 -0.039 RESID 947 (V): N 113.800 113.800 116.291 -2.491 RESID 947 (V): HA 4.148 4.148 3.845 0.303 RESID 947 (V): C 176.600 176.600 176.793 -0.193 RESID 947 (V): CA 62.750 62.750 64.365 -1.615 RESID 947 (V): CB 32.620 32.620 32.258 0.362 RESID 947 (V): H 7.677 7.677 7.534 0.143 RESID 948 (G): N 109.600 109.600 105.493 4.107 RESID 948 (G): C 174.200 174.200 172.726 1.474 RESID 948 (G): CA 46.020 46.020 46.032 -0.012 RESID 948 (G): H 7.853 7.853 8.535 -0.682 N HA C CA CB H RESID 884 (E): 0.239 0.094 -1.517 -1.340 0.790 -0.419 RESID 885 (N): 1.224 0.244 -1.620 -2.054 0.681 0.691 RESID 886 (K): 1.248 0.183 -1.538 -2.244 0.335 0.565 RESID 887 (Q): 0.304 0.176 -1.437 -0.742 0.021 0.533 RESID 888 (V): -0.634 0.168 -0.568 -1.360 0.620 -0.139 RESID 889 (E): 1.159 0.008 -0.027 -0.032 0.075 -0.581 RESID 890 (E): 0.286 0.183 -0.898 -0.155 0.015 -0.141 RESID 891 (I): -1.447 -0.198 -0.432 1.128 -0.016 -0.463 RESID 892 (L): -1.782 0.196 0.851 -0.104 0.409 -0.003 RESID 893 (R): 0.973 0.015 0.513 0.300 0.104 0.295 RESID 894 (L): 1.032 0.046 0.208 0.293 0.876 0.243 RESID 895 (E): -1.513 0.031 0.845 0.266 0.275 0.543 RESID 896 (K): 1.346 ----- -1.017 -0.792 -0.624 0.141 RESID 897 (E): 1.072 0.080 0.629 0.511 -0.540 0.149 RESID 898 (I): -0.103 -0.234 -0.802 2.272 1.123 -0.402 RESID 899 (E): -0.593 -0.070 0.776 0.141 0.027 -0.718 RESID 900 (D): -0.758 0.070 0.824 0.508 0.134 0.357 RESID 901 (L): 1.834 0.231 0.921 0.343 2.004 0.641 RESID 902 (Q): 2.744 0.206 0.415 -0.215 -0.705 0.905 RESID 903 (R): 0.377 0.136 0.772 0.066 0.152 0.207 RESID 904 (M): 0.257 0.039 -0.845 0.614 0.558 -0.210 RESID 905 (K): 1.936 0.156 -0.303 -0.391 0.049 0.185 RESID 906 (E): 0.004 0.071 0.120 0.239 0.306 0.062 RESID 907 (R): 0.860 0.239 0.807 -0.481 -0.111 -0.709 RESID 908 (Q): 0.613 0.318 0.098 -0.125 0.901 0.463 RESID 909 (E): 0.467 -0.049 0.464 0.836 0.025 0.568 RESID 910 (L): 0.655 0.154 1.131 0.163 -0.118 -0.384 RESID 911 (S): 0.992 0.157 0.386 0.293 0.195 0.220 RESID 912 (L): 2.829 0.196 0.426 0.383 -0.213 0.589 RESID 913 (T): 3.950 0.045 -0.394 -0.173 0.303 0.530 RESID 914 (E): 0.816 -0.044 0.044 0.386 0.548 0.095 RESID 915 (A): -120.573 0.136 0.854 0.063 -0.367 -0.154 RESID 916 (S): -0.596 0.119 -0.039 -0.022 -0.285 -0.097 RESID 917 (L): 1.483 0.188 1.233 0.230 0.063 0.143 RESID 918 (Q): 0.742 0.115 0.133 0.158 0.216 0.408 RESID 919 (K): 0.498 -0.175 -1.638 2.170 0.454 0.521 RESID 920 (L): -1.117 0.205 0.622 -0.373 0.361 -0.192 RESID 921 (Q): -0.631 0.145 1.079 0.637 0.127 0.038 RESID 922 (L): 1.059 -0.000 -0.209 -0.185 1.969 0.230 RESID 923 (E): 0.460 0.009 0.979 0.606 0.111 0.772 RESID 924 (D): 0.210 0.062 0.192 0.434 0.223 0.224 RESID 925 (K): 0.847 0.172 -0.277 -0.913 -1.019 0.268 RESID 926 (V): 0.665 -0.112 -0.370 1.009 -0.057 0.313 RESID 927 (E): -2.399 0.186 0.736 -0.235 -0.227 -0.769 RESID 928 (E): 1.387 0.040 0.325 0.280 0.084 -0.175 RESID 929 (L): 0.384 -0.017 0.603 0.150 1.510 0.223 RESID 930 (L): 1.890 0.166 1.519 -0.156 0.260 0.674 RESID 931 (S): -0.060 0.252 0.681 0.227 -0.111 -0.222 RESID 932 (K): 0.695 0.168 -0.228 0.058 0.409 0.426 RESID 933 (N): 0.877 -0.072 -0.713 0.982 0.564 0.355 RESID 934 (Y): -1.893 0.172 0.478 -0.798 -0.359 -0.333 RESID 935 (H): -1.378 0.185 0.995 0.049 0.045 -0.085 RESID 936 (L): 1.257 0.111 -0.135 0.817 2.832 0.541 RESID 937 (E): -1.063 0.099 1.428 0.354 -0.113 0.229 RESID 938 (N): 1.233 0.150 0.143 -0.172 -0.314 -0.219 RESID 939 (E): 2.966 0.505 -0.690 -0.538 0.431 0.511 RESID 940 (V): 0.407 -0.271 -0.657 1.501 0.619 0.252 RESID 941 (A): -2.122 0.076 1.157 0.083 -0.076 -0.736 RESID 942 (R): 0.241 -0.055 0.590 0.332 0.622 0.326 RESID 943 (L): 0.545 0.001 0.396 0.575 2.136 0.797 RESID 944 (K): -0.585 -0.080 0.693 0.916 0.348 0.607 RESID 945 (K): -1.744 -0.030 0.023 -0.349 0.046 -0.520 RESID 946 (L): -0.094 0.183 0.044 -0.033 0.965 -0.039 RESID 947 (V): -2.491 0.303 -0.193 -1.615 0.362 0.143 RESID 948 (G): 4.107 ----- 1.474 -0.012 ----- -0.682 DATA CS_STAT_INFO N RMS: 15.022 ppm Count: 65 Average Difference: 1.452 +/- 15.068 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 65 Average Difference: -0.088 +/- 0.139 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 66 Average Difference: -0.127 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 66 Average Difference: -0.056 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 0.729 ppm Count: 65 Average Difference: -0.316 +/- 0.662 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 65 Average Difference: -0.117 +/- 0.426 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.232 -1.732 RESID 883 (H): CA 56.720 56.720 59.098 -2.378 RESID 883 (H): CB 30.040 30.040 29.676 0.364 RESID 884 (E): N 121.300 121.300 117.990 3.310 RESID 884 (E): HA 4.223 4.223 3.978 0.245 RESID 884 (E): C 176.600 176.600 177.941 -1.341 RESID 884 (E): CA 57.510 57.510 59.116 -1.606 RESID 884 (E): CB 30.050 30.050 29.170 0.880 RESID 884 (E): H 8.428 8.428 8.998 -0.570 RESID 885 (N): N 119.500 119.500 118.120 1.380 RESID 885 (N): HA 4.690 4.690 4.364 0.326 RESID 885 (N): C 175.900 175.900 177.454 -1.554 RESID 885 (N): CA 53.760 53.760 55.602 -1.842 RESID 885 (N): CB 38.730 38.730 38.307 0.423 RESID 885 (N): H 8.474 8.474 7.742 0.732 RESID 886 (K): N 121.700 121.700 119.864 1.836 RESID 886 (K): HA 4.230 4.230 3.848 0.382 RESID 886 (K): C 177.700 177.700 178.441 -0.741 RESID 886 (K): CA 57.740 57.740 59.992 -2.252 RESID 886 (K): CB 32.560 32.560 31.963 0.597 RESID 886 (K): H 8.311 8.311 8.038 0.273 RESID 887 (Q): N 119.600 119.600 119.584 0.016 RESID 887 (Q): HA 4.239 4.239 4.052 0.187 RESID 887 (Q): C 177.200 177.200 178.291 -1.091 RESID 887 (Q): CA 58.230 58.230 58.948 -0.718 RESID 887 (Q): CB 28.910 28.910 28.540 0.370 RESID 887 (Q): H 8.247 8.247 7.573 0.674 RESID 888 (V): N 119.100 119.100 119.786 -0.686 RESID 888 (V): HA 3.782 3.782 3.614 0.168 RESID 888 (V): C 177.600 177.600 178.317 -0.717 RESID 888 (V): CA 65.320 65.320 66.793 -1.473 RESID 888 (V): CB 31.990 31.990 31.408 0.582 RESID 888 (V): H 7.843 7.843 7.947 -0.104 RESID 889 (E): N 120.400 120.400 119.020 1.380 RESID 889 (E): HA 3.978 3.978 4.001 -0.023 RESID 889 (E): C 178.900 178.900 179.187 -0.287 RESID 889 (E): CA 59.640 59.640 59.493 0.147 RESID 889 (E): CB 29.470 29.470 29.162 0.308 RESID 889 (E): H 8.090 8.090 8.634 -0.544 RESID 890 (E): N 120.700 120.700 120.395 0.305 RESID 890 (E): HA 4.264 4.264 4.096 0.168 RESID 890 (E): C 178.200 178.200 179.083 -0.883 RESID 890 (E): CA 59.120 59.120 59.080 0.040 RESID 890 (E): CB 29.670 29.670 29.182 0.488 RESID 890 (E): H 8.133 8.133 8.118 0.015 RESID 891 (I): N 119.400 119.400 120.640 -1.240 RESID 891 (I): HA 3.551 3.551 3.744 -0.193 RESID 891 (I): C 177.400 177.400 177.923 -0.523 RESID 891 (I): CA 65.820 65.820 64.706 1.114 RESID 891 (I): CB 37.900 37.900 37.864 0.036 RESID 891 (I): H 7.799 7.799 7.816 -0.017 RESID 892 (L): N 118.400 118.400 120.202 -1.802 RESID 892 (L): HA 4.108 4.108 3.848 0.260 RESID 892 (L): C 180.100 180.100 179.138 0.962 RESID 892 (L): CA 58.070 58.070 58.332 -0.262 RESID 892 (L): CB 41.690 41.690 41.306 0.384 RESID 892 (L): H 7.814 7.814 7.910 -0.096 RESID 893 (R): N 119.900 119.900 118.782 1.118 RESID 893 (R): HA 4.029 4.029 4.007 0.022 RESID 893 (R): C 179.500 179.500 178.946 0.554 RESID 893 (R): CA 59.790 59.790 59.486 0.304 RESID 893 (R): CB 30.140 30.140 30.025 0.115 RESID 893 (R): H 7.918 7.918 7.718 0.200 RESID 894 (L): N 121.300 121.300 120.113 1.187 RESID 894 (L): HA 4.075 4.075 4.013 0.062 RESID 894 (L): C 179.200 179.200 178.929 0.271 RESID 894 (L): CA 58.130 58.130 57.835 0.295 RESID 894 (L): CB 42.510 42.510 41.535 0.974 RESID 894 (L): H 8.236 8.236 7.838 0.398 RESID 895 (E): N 118.200 118.200 119.722 -1.522 RESID 895 (E): HA 3.962 3.962 3.933 0.029 RESID 895 (E): C 180.100 180.100 179.164 0.936 RESID 895 (E): CA 60.270 60.270 59.992 0.278 RESID 895 (E): CB 29.500 29.500 29.189 0.311 RESID 895 (E): H 8.780 8.780 8.214 0.566 RESID 896 (K): N 120.600 120.600 119.487 1.113 RESID 896 (K): C 178.300 178.300 179.274 -0.974 RESID 896 (K): CA 58.980 58.980 59.784 -0.804 RESID 896 (K): CB 31.840 31.840 32.468 -0.627 RESID 896 (K): H 7.884 7.884 7.689 0.195 RESID 897 (E): N 121.100 121.100 119.585 1.515 RESID 897 (E): HA 4.155 4.155 4.068 0.087 RESID 897 (E): C 179.800 179.800 179.111 0.689 RESID 897 (E): CA 59.870 59.870 59.396 0.474 RESID 897 (E): CB 29.230 29.230 29.653 -0.423 RESID 897 (E): H 7.913 7.913 7.723 0.190 RESID 898 (I): N 120.000 120.000 120.388 -0.388 RESID 898 (I): HA 3.535 3.535 3.740 -0.205 RESID 898 (I): C 177.300 177.300 177.985 -0.685 RESID 898 (I): CA 66.300 66.300 64.749 1.551 RESID 898 (I): CB 38.130 38.130 37.258 0.872 RESID 898 (I): H 8.274 8.274 8.636 -0.362 RESID 899 (E): N 120.400 120.400 120.416 -0.016 RESID 899 (E): HA 4.024 4.024 3.894 0.130 RESID 899 (E): C 179.400 179.400 178.598 0.802 RESID 899 (E): CA 59.890 59.890 60.057 -0.167 RESID 899 (E): CB 29.530 29.530 29.441 0.089 RESID 899 (E): H 7.891 7.891 8.609 -0.718 RESID 900 (D): N 119.600 119.600 120.478 -0.878 RESID 900 (D): HA 4.464 4.464 4.411 0.053 RESID 900 (D): C 179.800 179.800 178.676 1.124 RESID 900 (D): CA 57.710 57.710 56.871 0.839 RESID 900 (D): CB 40.560 40.560 40.674 -0.114 RESID 900 (D): H 8.231 8.231 7.767 0.464 RESID 901 (L): N 122.200 122.200 120.554 1.646 RESID 901 (L): HA 4.122 4.122 3.906 0.216 RESID 901 (L): C 179.900 179.900 179.316 0.584 RESID 901 (L): CA 58.370 58.370 57.773 0.597 RESID 901 (L): CB 43.750 43.750 41.787 1.963 RESID 901 (L): H 8.470 8.470 7.815 0.655 RESID 902 (Q): N 121.000 121.000 118.321 2.679 RESID 902 (Q): HA 4.093 4.093 3.987 0.106 RESID 902 (Q): C 179.100 179.100 178.917 0.183 RESID 902 (Q): CA 59.420 59.420 59.099 0.321 RESID 902 (Q): CB 27.800 27.800 28.130 -0.330 RESID 902 (Q): H 9.079 9.079 8.235 0.844 RESID 903 (R): N 119.900 119.900 119.140 0.760 RESID 903 (R): HA 4.200 4.200 4.076 0.124 RESID 903 (R): C 179.800 179.800 179.115 0.685 RESID 903 (R): CA 59.440 59.440 59.576 -0.136 RESID 903 (R): CB 30.280 30.280 30.192 0.088 RESID 903 (R): H 8.107 8.107 8.072 0.035 RESID 904 (M): N 119.500 119.500 118.873 0.627 RESID 904 (M): HA 4.218 4.218 4.205 0.013 RESID 904 (M): C 177.800 177.800 178.319 -0.519 RESID 904 (M): CA 58.590 58.590 57.654 0.937 RESID 904 (M): CB 32.280 32.280 31.727 0.552 RESID 904 (M): H 8.005 8.005 8.453 -0.448 RESID 905 (K): N 121.900 121.900 120.224 1.676 RESID 905 (K): HA 4.369 4.369 3.968 0.401 RESID 905 (K): C 179.300 179.300 178.542 0.758 RESID 905 (K): CA 59.290 59.290 59.968 -0.678 RESID 905 (K): CB 32.420 32.420 32.333 0.087 RESID 905 (K): H 8.465 8.465 8.474 -0.009 RESID 906 (E): N 119.200 119.200 119.407 -0.207 RESID 906 (E): HA 4.152 4.152 4.047 0.105 RESID 906 (E): C 179.400 179.400 179.077 0.323 RESID 906 (E): CA 59.360 59.360 59.154 0.206 RESID 906 (E): CB 29.620 29.620 29.580 0.040 RESID 906 (E): H 8.013 8.013 8.153 -0.140 RESID 907 (R): N 120.000 120.000 119.269 0.731 RESID 907 (R): HA 4.161 4.161 4.030 0.131 RESID 907 (R): C 179.800 179.800 179.138 0.662 RESID 907 (R): CA 59.470 59.470 59.065 0.405 RESID 907 (R): CB 30.060 30.060 29.814 0.246 RESID 907 (R): H 7.946 7.946 8.430 -0.484 RESID 908 (Q): N 119.300 119.300 118.051 1.249 RESID 908 (Q): HA 4.269 4.269 4.118 0.151 RESID 908 (Q): C 178.400 178.400 178.565 -0.165 RESID 908 (Q): CA 59.410 59.410 58.530 0.880 RESID 908 (Q): CB 29.460 29.460 28.261 1.199 RESID 908 (Q): H 8.639 8.639 8.035 0.604 RESID 909 (E): N 120.300 120.300 120.698 -0.398 RESID 909 (E): HA 4.020 4.020 4.043 -0.023 RESID 909 (E): C 179.700 179.700 179.295 0.405 RESID 909 (E): CA 59.910 59.910 59.290 0.620 RESID 909 (E): CB 29.390 29.390 29.461 -0.071 RESID 909 (E): H 8.346 8.346 7.839 0.507 RESID 910 (L): N 121.100 121.100 119.994 1.106 RESID 910 (L): HA 4.231 4.231 4.002 0.229 RESID 910 (L): C 180.100 180.100 179.051 1.049 RESID 910 (L): CA 58.370 58.370 57.947 0.423 RESID 910 (L): CB 41.490 41.490 41.807 -0.317 RESID 910 (L): H 7.825 7.825 8.220 -0.395 RESID 911 (S): N 116.500 116.500 115.660 0.840 RESID 911 (S): HA 4.322 4.322 4.136 0.186 RESID 911 (S): C 177.300 177.300 176.712 0.588 RESID 911 (S): CA 62.340 62.340 62.396 -0.056 RESID 911 (S): CB 62.990 62.990 63.004 -0.014 RESID 911 (S): H 8.142 8.142 7.773 0.369 RESID 912 (L): N 125.300 125.300 122.221 3.079 RESID 912 (L): HA 4.213 4.213 3.965 0.248 RESID 912 (L): C 179.500 179.500 178.732 0.768 RESID 912 (L): CA 58.390 58.390 58.304 0.086 RESID 912 (L): CB 41.620 41.620 41.721 -0.101 RESID 912 (L): H 8.651 8.651 7.799 0.852 RESID 913 (T): N 120.000 120.000 115.865 4.135 RESID 913 (T): HA 3.983 3.983 3.908 0.075 RESID 913 (T): C 176.800 176.800 177.057 -0.257 RESID 913 (T): CA 67.130 67.130 67.379 -0.249 RESID 913 (T): CB 68.680 68.680 68.425 0.255 RESID 913 (T): H 8.419 8.419 7.815 0.604 RESID 914 (E): N 122.200 122.200 121.206 0.994 RESID 914 (E): HA 4.058 4.058 4.057 0.001 RESID 914 (E): C 178.800 178.800 178.782 0.018 RESID 914 (E): CA 59.820 59.820 59.225 0.595 RESID 914 (E): CB 29.600 29.600 29.380 0.221 RESID 914 (E): H 8.189 8.189 8.053 0.136 RESID 915 (A): N 1.501 1.501 123.075 -121.574 RESID 915 (A): HA 4.217 4.217 4.298 -0.081 RESID 915 (A): C 180.700 180.700 179.645 1.055 RESID 915 (A): CA 55.200 55.200 54.863 0.337 RESID 915 (A): CB 17.900 17.900 18.443 -0.543 RESID 915 (A): H 8.315 8.315 8.387 -0.072 RESID 916 (S): N 115.000 115.000 114.729 0.271 RESID 916 (S): HA 4.233 4.233 4.207 0.026 RESID 916 (S): C 176.700 176.700 176.707 -0.007 RESID 916 (S): CA 62.080 62.080 61.718 0.362 RESID 916 (S): CB 62.710 62.710 63.203 -0.493 RESID 916 (S): H 8.238 8.238 7.940 0.298 RESID 917 (L): N 123.500 123.500 121.805 1.695 RESID 917 (L): HA 4.113 4.113 4.017 0.096 RESID 917 (L): C 180.000 180.000 178.990 1.010 RESID 917 (L): CA 58.180 58.180 57.951 0.229 RESID 917 (L): CB 41.640 41.640 41.167 0.473 RESID 917 (L): H 7.880 7.880 7.763 0.117 RESID 918 (Q): N 119.000 119.000 118.455 0.545 RESID 918 (Q): HA 4.100 4.100 3.921 0.179 RESID 918 (Q): C 178.900 178.900 178.508 0.392 RESID 918 (Q): CA 58.910 58.910 59.361 -0.451 RESID 918 (Q): CB 28.290 28.290 28.439 -0.148 RESID 918 (Q): H 8.201 8.201 8.317 -0.116 RESID 919 (K): N 120.300 120.300 120.211 0.089 RESID 919 (K): HA 3.883 3.883 3.997 -0.114 RESID 919 (K): C 177.600 177.600 179.229 -1.629 RESID 919 (K): CA 60.600 60.600 59.539 1.061 RESID 919 (K): CB 32.380 32.380 32.229 0.151 RESID 919 (K): H 8.191 8.191 7.728 0.463 RESID 920 (L): N 119.100 119.100 119.723 -0.623 RESID 920 (L): HA 4.183 4.183 3.961 0.222 RESID 920 (L): C 179.500 179.500 178.858 0.642 RESID 920 (L): CA 58.270 58.270 58.595 -0.325 RESID 920 (L): CB 41.850 41.850 41.540 0.310 RESID 920 (L): H 7.738 7.738 7.765 -0.027 RESID 921 (Q): N 117.500 117.500 118.214 -0.714 RESID 921 (Q): HA 4.170 4.170 4.015 0.155 RESID 921 (Q): C 180.000 180.000 178.816 1.184 RESID 921 (Q): CA 59.100 59.100 58.279 0.820 RESID 921 (Q): CB 28.470 28.470 28.255 0.215 RESID 921 (Q): H 7.828 7.828 7.700 0.128 RESID 922 (L): N 121.500 121.500 120.091 1.409 RESID 922 (L): HA 3.964 3.964 4.023 -0.059 RESID 922 (L): C 178.700 178.700 179.051 -0.351 RESID 922 (L): CA 58.160 58.160 57.757 0.403 RESID 922 (L): CB 43.590 43.590 41.059 2.531 RESID 922 (L): H 8.078 8.078 7.807 0.271 RESID 923 (E): N 120.400 120.400 120.026 0.374 RESID 923 (E): HA 3.896 3.896 3.902 -0.006 RESID 923 (E): C 180.100 180.100 179.057 1.043 RESID 923 (E): CA 60.440 60.440 59.905 0.535 RESID 923 (E): CB 29.270 29.270 29.186 0.084 RESID 923 (E): H 8.738 8.738 8.003 0.735 RESID 924 (D): N 120.100 120.100 119.982 0.118 RESID 924 (D): HA 4.470 4.470 4.445 0.025 RESID 924 (D): C 178.800 178.800 178.779 0.021 RESID 924 (D): CA 57.490 57.490 56.975 0.515 RESID 924 (D): CB 40.490 40.490 40.283 0.207 RESID 924 (D): H 8.102 8.102 7.886 0.216 RESID 925 (K): N 122.500 122.500 120.641 1.859 RESID 925 (K): HA 4.220 4.220 4.073 0.147 RESID 925 (K): C 178.700 178.700 179.233 -0.533 RESID 925 (K): CA 58.620 58.620 59.615 -0.995 RESID 925 (K): CB 31.550 31.550 32.711 -1.161 RESID 925 (K): H 7.825 7.825 7.584 0.241 RESID 926 (V): N 120.000 120.000 119.866 0.134 RESID 926 (V): HA 3.436 3.436 3.566 -0.130 RESID 926 (V): C 177.300 177.300 177.651 -0.351 RESID 926 (V): CA 67.820 67.820 66.968 0.852 RESID 926 (V): CB 31.700 31.700 31.648 0.052 RESID 926 (V): H 8.578 8.578 8.572 0.006 RESID 927 (E): N 118.000 118.000 120.431 -2.431 RESID 927 (E): HA 4.111 4.111 3.833 0.279 RESID 927 (E): C 179.600 179.600 178.724 0.876 RESID 927 (E): CA 59.940 59.940 60.157 -0.217 RESID 927 (E): CB 29.270 29.270 29.526 -0.256 RESID 927 (E): H 7.848 7.848 8.673 -0.825 RESID 928 (E): N 120.900 120.900 119.033 1.867 RESID 928 (E): HA 4.112 4.112 4.116 -0.004 RESID 928 (E): C 179.700 179.700 179.426 0.274 RESID 928 (E): CA 59.490 59.490 58.997 0.493 RESID 928 (E): CB 29.820 29.820 29.503 0.317 RESID 928 (E): H 8.139 8.139 7.888 0.251 RESID 929 (L): N 120.600 120.600 120.641 -0.041 RESID 929 (L): HA 4.025 4.025 4.046 -0.021 RESID 929 (L): C 179.600 179.600 179.253 0.347 RESID 929 (L): CA 58.060 58.060 57.813 0.247 RESID 929 (L): CB 43.360 43.360 41.839 1.521 RESID 929 (L): H 8.557 8.557 8.444 0.113 RESID 930 (L): N 122.000 122.000 120.680 1.320 RESID 930 (L): HA 4.067 4.067 3.951 0.116 RESID 930 (L): C 180.000 180.000 178.493 1.507 RESID 930 (L): CA 58.290 58.290 58.661 -0.371 RESID 930 (L): CB 42.090 42.090 41.864 0.227 RESID 930 (L): H 9.107 9.107 8.816 0.291 RESID 931 (S): N 114.800 114.800 115.510 -0.710 RESID 931 (S): HA 4.346 4.346 4.152 0.194 RESID 931 (S): C 177.700 177.700 176.711 0.989 RESID 931 (S): CA 61.790 61.790 62.608 -0.818 RESID 931 (S): CB 62.830 62.830 62.841 -0.011 RESID 931 (S): H 7.883 7.883 7.972 -0.089 RESID 932 (K): N 122.200 122.200 121.789 0.411 RESID 932 (K): HA 4.220 4.220 3.990 0.230 RESID 932 (K): C 178.800 178.800 178.643 0.157 RESID 932 (K): CA 59.780 59.780 60.045 -0.265 RESID 932 (K): CB 32.780 32.780 32.315 0.465 RESID 932 (K): H 8.202 8.202 8.304 -0.102 RESID 933 (N): N 119.500 119.500 118.445 1.055 RESID 933 (N): HA 4.401 4.401 4.483 -0.082 RESID 933 (N): C 176.800 176.800 177.341 -0.541 RESID 933 (N): CA 57.330 57.330 55.879 1.452 RESID 933 (N): CB 39.010 39.010 38.346 0.664 RESID 933 (N): H 8.777 8.777 8.438 0.339 RESID 934 (Y): N 120.300 120.300 121.598 -1.298 RESID 934 (Y): HA 4.372 4.372 4.376 -0.004 RESID 934 (Y): C 178.200 178.200 177.895 0.305 RESID 934 (Y): CA 60.840 60.840 61.870 -1.030 RESID 934 (Y): CB 37.930 37.930 38.334 -0.404 RESID 934 (Y): H 8.236 8.236 8.477 -0.241 RESID 935 (H): N 118.000 118.000 119.260 -1.260 RESID 935 (H): HA 4.353 4.353 4.186 0.167 RESID 935 (H): C 178.600 178.600 177.423 1.177 RESID 935 (H): CA 59.910 59.910 60.027 -0.117 RESID 935 (H): CB 29.790 29.790 29.838 -0.048 RESID 935 (H): H 7.817 7.817 7.923 -0.106 RESID 936 (L): N 120.500 120.500 120.071 0.429 RESID 936 (L): HA 4.123 4.123 3.919 0.204 RESID 936 (L): C 178.900 178.900 178.982 -0.082 RESID 936 (L): CA 58.220 58.220 58.307 -0.087 RESID 936 (L): CB 43.640 43.640 41.644 1.996 RESID 936 (L): H 8.522 8.522 8.433 0.089 RESID 937 (E): N 119.600 119.600 120.000 -0.400 RESID 937 (E): HA 3.911 3.911 3.828 0.083 RESID 937 (E): C 180.300 180.300 179.245 1.055 RESID 937 (E): CA 60.280 60.280 59.818 0.462 RESID 937 (E): CB 29.270 29.270 29.190 0.080 RESID 937 (E): H 8.856 8.856 8.598 0.258 RESID 938 (N): N 118.900 118.900 117.899 1.001 RESID 938 (N): HA 4.434 4.434 4.311 0.123 RESID 938 (N): C 177.900 177.900 177.963 -0.063 RESID 938 (N): CA 56.100 56.100 55.823 0.277 RESID 938 (N): CB 38.010 38.010 37.786 0.224 RESID 938 (N): H 7.735 7.735 7.907 -0.172 RESID 939 (E): N 123.800 123.800 120.826 2.974 RESID 939 (E): HA 4.442 4.442 3.988 0.454 RESID 939 (E): C 178.400 178.400 178.991 -0.591 RESID 939 (E): CA 58.710 58.710 59.230 -0.520 RESID 939 (E): CB 30.130 30.130 29.789 0.341 RESID 939 (E): H 8.098 8.098 7.609 0.489 RESID 940 (V): N 120.000 120.000 119.792 0.208 RESID 940 (V): HA 3.400 3.400 3.660 -0.260 RESID 940 (V): C 177.400 177.400 178.113 -0.713 RESID 940 (V): CA 67.720 67.720 66.283 1.437 RESID 940 (V): CB 31.630 31.630 31.029 0.601 RESID 940 (V): H 8.669 8.669 8.448 0.221 RESID 941 (A): N 119.800 119.800 121.965 -2.165 RESID 941 (A): HA 4.014 4.014 3.903 0.111 RESID 941 (A): C 180.500 180.500 179.014 1.486 RESID 941 (A): CA 55.400 55.400 55.307 0.093 RESID 941 (A): CB 18.030 18.030 18.140 -0.110 RESID 941 (A): H 7.725 7.725 8.538 -0.813 RESID 942 (R): N 119.400 119.400 119.193 0.207 RESID 942 (R): HA 3.965 3.965 4.022 -0.057 RESID 942 (R): C 179.300 179.300 178.731 0.569 RESID 942 (R): CA 59.520 59.520 59.175 0.345 RESID 942 (R): CB 30.740 30.740 30.120 0.620 RESID 942 (R): H 7.904 7.904 7.501 0.403 RESID 943 (L): N 120.100 120.100 119.139 0.961 RESID 943 (L): HA 3.972 3.972 4.023 -0.051 RESID 943 (L): C 179.300 179.300 178.703 0.597 RESID 943 (L): CA 58.080 58.080 57.185 0.895 RESID 943 (L): CB 43.940 43.940 41.758 2.182 RESID 943 (L): H 8.417 8.417 7.676 0.741 RESID 944 (K): N 118.700 118.700 119.919 -1.219 RESID 944 (K): HA 3.824 3.824 3.894 -0.070 RESID 944 (K): C 179.500 179.500 178.551 0.949 RESID 944 (K): CA 60.800 60.800 59.386 1.414 RESID 944 (K): CB 32.460 32.460 32.001 0.459 RESID 944 (K): H 8.955 8.955 8.390 0.565 RESID 945 (K): N 117.000 117.000 118.590 -1.590 RESID 945 (K): HA 4.164 4.164 4.109 0.055 RESID 945 (K): C 179.000 179.000 179.546 -0.546 RESID 945 (K): CA 58.670 58.670 59.148 -0.478 RESID 945 (K): CB 32.270 32.270 32.262 0.008 RESID 945 (K): H 7.291 7.291 7.721 -0.430 RESID 946 (L): N 118.700 118.700 119.361 -0.661 RESID 946 (L): HA 4.203 4.203 4.026 0.177 RESID 946 (L): C 179.000 179.000 178.783 0.217 RESID 946 (L): CA 57.120 57.120 57.037 0.083 RESID 946 (L): CB 42.680 42.680 41.929 0.751 RESID 946 (L): H 7.441 7.441 7.540 -0.099 RESID 947 (V): N 113.800 113.800 116.054 -2.254 RESID 947 (V): HA 4.148 4.148 3.950 0.198 RESID 947 (V): C 176.600 176.600 176.546 0.054 RESID 947 (V): CA 62.750 62.750 63.741 -0.991 RESID 947 (V): CB 32.620 32.620 32.984 -0.364 RESID 947 (V): H 7.677 7.677 7.366 0.311 RESID 948 (G): N 109.600 109.600 107.022 2.578 RESID 948 (G): C 174.200 174.200 172.734 1.466 RESID 948 (G): CA 46.020 46.020 44.847 1.173 RESID 948 (G): H 7.853 7.853 7.951 -0.098 N HA C CA CB H RESID 884 (E): 3.310 0.245 -1.341 -1.606 0.880 -0.570 RESID 885 (N): 1.380 0.326 -1.554 -1.842 0.423 0.732 RESID 886 (K): 1.836 0.382 -0.741 -2.252 0.597 0.273 RESID 887 (Q): 0.016 0.187 -1.091 -0.718 0.370 0.674 RESID 888 (V): -0.686 0.168 -0.717 -1.473 0.582 -0.104 RESID 889 (E): 1.380 -0.023 -0.287 0.147 0.308 -0.544 RESID 890 (E): 0.305 0.168 -0.883 0.040 0.488 0.015 RESID 891 (I): -1.240 -0.193 -0.523 1.114 0.036 -0.017 RESID 892 (L): -1.802 0.260 0.962 -0.262 0.384 -0.096 RESID 893 (R): 1.118 0.022 0.554 0.304 0.115 0.200 RESID 894 (L): 1.187 0.062 0.271 0.295 0.974 0.398 RESID 895 (E): -1.522 0.029 0.936 0.278 0.311 0.566 RESID 896 (K): 1.113 ----- -0.974 -0.804 -0.627 0.195 RESID 897 (E): 1.515 0.087 0.689 0.474 -0.423 0.190 RESID 898 (I): -0.388 -0.205 -0.685 1.551 0.872 -0.362 RESID 899 (E): -0.016 0.130 0.802 -0.167 0.089 -0.718 RESID 900 (D): -0.878 0.053 1.124 0.839 -0.114 0.464 RESID 901 (L): 1.646 0.216 0.584 0.597 1.963 0.655 RESID 902 (Q): 2.679 0.106 0.183 0.321 -0.330 0.844 RESID 903 (R): 0.760 0.124 0.685 -0.136 0.088 0.035 RESID 904 (M): 0.627 0.013 -0.519 0.937 0.552 -0.448 RESID 905 (K): 1.676 0.401 0.758 -0.678 0.087 -0.009 RESID 906 (E): -0.207 0.105 0.323 0.206 0.040 -0.140 RESID 907 (R): 0.731 0.131 0.662 0.405 0.246 -0.484 RESID 908 (Q): 1.249 0.151 -0.165 0.880 1.199 0.604 RESID 909 (E): -0.398 -0.023 0.405 0.620 -0.071 0.507 RESID 910 (L): 1.106 0.229 1.049 0.423 -0.317 -0.395 RESID 911 (S): 0.840 0.186 0.588 -0.056 -0.014 0.369 RESID 912 (L): 3.079 0.248 0.768 0.086 -0.101 0.852 RESID 913 (T): 4.135 0.075 -0.257 -0.249 0.255 0.604 RESID 914 (E): 0.994 0.001 0.018 0.595 0.221 0.136 RESID 915 (A): -121.574 -0.081 1.055 0.337 -0.543 -0.072 RESID 916 (S): 0.271 0.026 -0.007 0.362 -0.493 0.298 RESID 917 (L): 1.695 0.096 1.010 0.229 0.473 0.117 RESID 918 (Q): 0.545 0.179 0.392 -0.451 -0.148 -0.116 RESID 919 (K): 0.089 -0.114 -1.629 1.061 0.151 0.463 RESID 920 (L): -0.623 0.222 0.642 -0.325 0.310 -0.027 RESID 921 (Q): -0.714 0.155 1.184 0.820 0.215 0.128 RESID 922 (L): 1.409 -0.059 -0.351 0.403 2.531 0.271 RESID 923 (E): 0.374 -0.006 1.043 0.535 0.084 0.735 RESID 924 (D): 0.118 0.025 0.021 0.515 0.207 0.216 RESID 925 (K): 1.859 0.147 -0.533 -0.995 -1.161 0.241 RESID 926 (V): 0.134 -0.130 -0.351 0.852 0.052 0.006 RESID 927 (E): -2.431 0.279 0.876 -0.217 -0.256 -0.825 RESID 928 (E): 1.867 -0.004 0.274 0.493 0.317 0.251 RESID 929 (L): -0.041 -0.021 0.347 0.247 1.521 0.113 RESID 930 (L): 1.320 0.116 1.507 -0.371 0.227 0.291 RESID 931 (S): -0.710 0.194 0.989 -0.818 -0.011 -0.089 RESID 932 (K): 0.411 0.230 0.157 -0.265 0.465 -0.102 RESID 933 (N): 1.055 -0.082 -0.541 1.452 0.664 0.339 RESID 934 (Y): -1.298 -0.004 0.305 -1.030 -0.404 -0.241 RESID 935 (H): -1.260 0.167 1.177 -0.117 -0.048 -0.106 RESID 936 (L): 0.429 0.204 -0.082 -0.087 1.996 0.089 RESID 937 (E): -0.400 0.083 1.055 0.462 0.080 0.258 RESID 938 (N): 1.001 0.123 -0.063 0.277 0.224 -0.172 RESID 939 (E): 2.974 0.454 -0.591 -0.520 0.341 0.489 RESID 940 (V): 0.208 -0.260 -0.713 1.437 0.601 0.221 RESID 941 (A): -2.165 0.111 1.486 0.093 -0.110 -0.813 RESID 942 (R): 0.207 -0.057 0.569 0.345 0.620 0.403 RESID 943 (L): 0.961 -0.051 0.597 0.895 2.182 0.741 RESID 944 (K): -1.219 -0.070 0.949 1.414 0.459 0.565 RESID 945 (K): -1.590 0.055 -0.546 -0.478 0.008 -0.430 RESID 946 (L): -0.661 0.177 0.217 0.083 0.751 -0.099 RESID 947 (V): -2.254 0.198 0.054 -0.991 -0.364 0.311 RESID 948 (G): 2.578 ----- 1.466 1.173 ----- -0.098 DATA CS_STAT_INFO N RMS: 15.149 ppm Count: 65 Average Difference: 1.414 +/- 15.200 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 65 Average Difference: -0.093 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 66 Average Difference: -0.180 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 66 Average Difference: -0.065 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 65 Average Difference: -0.314 +/- 0.651 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 65 Average Difference: -0.120 +/- 0.402 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 177.648 -2.148 RESID 883 (H): CA 56.720 56.720 58.892 -2.172 RESID 883 (H): CB 30.040 30.040 29.570 0.470 RESID 884 (E): N 121.300 121.300 119.659 1.641 RESID 884 (E): HA 4.223 4.223 3.996 0.227 RESID 884 (E): C 176.600 176.600 178.457 -1.857 RESID 884 (E): CA 57.510 57.510 59.249 -1.739 RESID 884 (E): CB 30.050 30.050 29.098 0.952 RESID 884 (E): H 8.428 8.428 9.034 -0.606 RESID 885 (N): N 119.500 119.500 118.131 1.369 RESID 885 (N): HA 4.690 4.690 4.427 0.263 RESID 885 (N): C 175.900 175.900 177.606 -1.706 RESID 885 (N): CA 53.760 53.760 55.800 -2.040 RESID 885 (N): CB 38.730 38.730 37.944 0.786 RESID 885 (N): H 8.474 8.474 7.707 0.767 RESID 886 (K): N 121.700 121.700 120.207 1.493 RESID 886 (K): HA 4.230 4.230 4.033 0.197 RESID 886 (K): C 177.700 177.700 179.147 -1.447 RESID 886 (K): CA 57.740 57.740 59.682 -1.942 RESID 886 (K): CB 32.560 32.560 32.247 0.313 RESID 886 (K): H 8.311 8.311 8.299 0.012 RESID 887 (Q): N 119.600 119.600 119.652 -0.052 RESID 887 (Q): HA 4.239 4.239 4.093 0.146 RESID 887 (Q): C 177.200 177.200 178.380 -1.180 RESID 887 (Q): CA 58.230 58.230 58.604 -0.374 RESID 887 (Q): CB 28.910 28.910 28.208 0.702 RESID 887 (Q): H 8.247 8.247 7.696 0.551 RESID 888 (V): N 119.100 119.100 119.173 -0.073 RESID 888 (V): HA 3.782 3.782 3.597 0.185 RESID 888 (V): C 177.600 177.600 178.277 -0.677 RESID 888 (V): CA 65.320 65.320 66.653 -1.333 RESID 888 (V): CB 31.990 31.990 31.198 0.792 RESID 888 (V): H 7.843 7.843 8.005 -0.162 RESID 889 (E): N 120.400 120.400 119.151 1.249 RESID 889 (E): HA 3.978 3.978 3.972 0.006 RESID 889 (E): C 178.900 178.900 178.896 0.004 RESID 889 (E): CA 59.640 59.640 59.625 0.015 RESID 889 (E): CB 29.470 29.470 29.234 0.236 RESID 889 (E): H 8.090 8.090 8.663 -0.573 RESID 890 (E): N 120.700 120.700 120.485 0.215 RESID 890 (E): HA 4.264 4.264 4.063 0.201 RESID 890 (E): C 178.200 178.200 179.024 -0.824 RESID 890 (E): CA 59.120 59.120 59.357 -0.237 RESID 890 (E): CB 29.670 29.670 29.567 0.103 RESID 890 (E): H 8.133 8.133 7.925 0.208 RESID 891 (I): N 119.400 119.400 120.991 -1.591 RESID 891 (I): HA 3.551 3.551 3.777 -0.226 RESID 891 (I): C 177.400 177.400 178.056 -0.656 RESID 891 (I): CA 65.820 65.820 64.731 1.089 RESID 891 (I): CB 37.900 37.900 37.689 0.211 RESID 891 (I): H 7.799 7.799 7.814 -0.015 RESID 892 (L): N 118.400 118.400 119.779 -1.379 RESID 892 (L): HA 4.108 4.108 3.905 0.203 RESID 892 (L): C 180.100 180.100 179.332 0.768 RESID 892 (L): CA 58.070 58.070 58.467 -0.397 RESID 892 (L): CB 41.690 41.690 40.704 0.986 RESID 892 (L): H 7.814 7.814 7.807 0.007 RESID 893 (R): N 119.900 119.900 118.857 1.043 RESID 893 (R): HA 4.029 4.029 4.024 0.005 RESID 893 (R): C 179.500 179.500 178.956 0.544 RESID 893 (R): CA 59.790 59.790 59.677 0.113 RESID 893 (R): CB 30.140 30.140 30.025 0.115 RESID 893 (R): H 7.918 7.918 7.702 0.216 RESID 894 (L): N 121.300 121.300 120.212 1.088 RESID 894 (L): HA 4.075 4.075 4.049 0.026 RESID 894 (L): C 179.200 179.200 179.262 -0.062 RESID 894 (L): CA 58.130 58.130 57.797 0.333 RESID 894 (L): CB 42.510 42.510 41.607 0.903 RESID 894 (L): H 8.236 8.236 7.876 0.360 RESID 895 (E): N 118.200 118.200 119.826 -1.626 RESID 895 (E): HA 3.962 3.962 3.963 -0.001 RESID 895 (E): C 180.100 180.100 179.358 0.742 RESID 895 (E): CA 60.270 60.270 59.913 0.357 RESID 895 (E): CB 29.500 29.500 29.266 0.234 RESID 895 (E): H 8.780 8.780 8.118 0.662 RESID 896 (K): N 120.600 120.600 118.974 1.626 RESID 896 (K): C 178.300 178.300 178.999 -0.699 RESID 896 (K): CA 58.980 58.980 59.653 -0.673 RESID 896 (K): CB 31.840 31.840 32.557 -0.717 RESID 896 (K): H 7.884 7.884 7.842 0.042 RESID 897 (E): N 121.100 121.100 119.950 1.150 RESID 897 (E): HA 4.155 4.155 4.079 0.076 RESID 897 (E): C 179.800 179.800 178.762 1.038 RESID 897 (E): CA 59.870 59.870 59.319 0.551 RESID 897 (E): CB 29.230 29.230 29.781 -0.551 RESID 897 (E): H 7.913 7.913 8.173 -0.260 RESID 898 (I): N 120.000 120.000 120.769 -0.769 RESID 898 (I): HA 3.535 3.535 3.704 -0.169 RESID 898 (I): C 177.300 177.300 177.214 0.086 RESID 898 (I): CA 66.300 66.300 64.163 2.137 RESID 898 (I): CB 38.130 38.130 38.164 -0.034 RESID 898 (I): H 8.274 8.274 8.488 -0.214 RESID 899 (E): N 120.400 120.400 120.548 -0.148 RESID 899 (E): HA 4.024 4.024 4.215 -0.191 RESID 899 (E): C 179.400 179.400 178.636 0.764 RESID 899 (E): CA 59.890 59.890 59.378 0.512 RESID 899 (E): CB 29.530 29.530 29.315 0.215 RESID 899 (E): H 7.891 7.891 8.010 -0.119 RESID 900 (D): N 119.600 119.600 120.624 -1.024 RESID 900 (D): HA 4.464 4.464 4.406 0.058 RESID 900 (D): C 179.800 179.800 178.670 1.130 RESID 900 (D): CA 57.710 57.710 56.904 0.806 RESID 900 (D): CB 40.560 40.560 40.636 -0.076 RESID 900 (D): H 8.231 8.231 7.691 0.540 RESID 901 (L): N 122.200 122.200 120.248 1.952 RESID 901 (L): HA 4.122 4.122 4.013 0.109 RESID 901 (L): C 179.900 179.900 179.170 0.730 RESID 901 (L): CA 58.370 58.370 58.233 0.137 RESID 901 (L): CB 43.750 43.750 41.750 2.000 RESID 901 (L): H 8.470 8.470 7.849 0.621 RESID 902 (Q): N 121.000 121.000 118.533 2.467 RESID 902 (Q): HA 4.093 4.093 3.873 0.220 RESID 902 (Q): C 179.100 179.100 178.667 0.433 RESID 902 (Q): CA 59.420 59.420 59.823 -0.403 RESID 902 (Q): CB 27.800 27.800 28.485 -0.685 RESID 902 (Q): H 9.079 9.079 8.106 0.973 RESID 903 (R): N 119.900 119.900 119.119 0.781 RESID 903 (R): HA 4.200 4.200 4.087 0.113 RESID 903 (R): C 179.800 179.800 179.157 0.643 RESID 903 (R): CA 59.440 59.440 59.555 -0.115 RESID 903 (R): CB 30.280 30.280 30.268 0.012 RESID 903 (R): H 8.107 8.107 7.917 0.190 RESID 904 (M): N 119.500 119.500 119.632 -0.132 RESID 904 (M): HA 4.218 4.218 4.082 0.136 RESID 904 (M): C 177.800 177.800 178.496 -0.696 RESID 904 (M): CA 58.590 58.590 59.458 -0.868 RESID 904 (M): CB 32.280 32.280 32.496 -0.216 RESID 904 (M): H 8.005 8.005 8.210 -0.205 RESID 905 (K): N 121.900 121.900 119.410 2.490 RESID 905 (K): HA 4.369 4.369 3.983 0.386 RESID 905 (K): C 179.300 179.300 179.178 0.122 RESID 905 (K): CA 59.290 59.290 59.914 -0.624 RESID 905 (K): CB 32.420 32.420 32.221 0.199 RESID 905 (K): H 8.465 8.465 8.476 -0.011 RESID 906 (E): N 119.200 119.200 119.291 -0.091 RESID 906 (E): HA 4.152 4.152 4.041 0.111 RESID 906 (E): C 179.400 179.400 179.241 0.159 RESID 906 (E): CA 59.360 59.360 59.392 -0.032 RESID 906 (E): CB 29.620 29.620 29.588 0.032 RESID 906 (E): H 8.013 8.013 8.341 -0.328 RESID 907 (R): N 120.000 120.000 119.152 0.848 RESID 907 (R): HA 4.161 4.161 4.063 0.098 RESID 907 (R): C 179.800 179.800 179.017 0.783 RESID 907 (R): CA 59.470 59.470 58.907 0.563 RESID 907 (R): CB 30.060 30.060 29.800 0.260 RESID 907 (R): H 7.946 7.946 8.417 -0.471 RESID 908 (Q): N 119.300 119.300 118.439 0.861 RESID 908 (Q): HA 4.269 4.269 4.091 0.178 RESID 908 (Q): C 178.400 178.400 178.507 -0.107 RESID 908 (Q): CA 59.410 59.410 58.784 0.626 RESID 908 (Q): CB 29.460 29.460 28.279 1.181 RESID 908 (Q): H 8.639 8.639 8.192 0.447 RESID 909 (E): N 120.300 120.300 120.387 -0.087 RESID 909 (E): HA 4.020 4.020 4.048 -0.028 RESID 909 (E): C 179.700 179.700 179.354 0.346 RESID 909 (E): CA 59.910 59.910 59.268 0.642 RESID 909 (E): CB 29.390 29.390 29.431 -0.041 RESID 909 (E): H 8.346 8.346 7.826 0.520 RESID 910 (L): N 121.100 121.100 120.280 0.820 RESID 910 (L): HA 4.231 4.231 4.015 0.216 RESID 910 (L): C 180.100 180.100 179.142 0.958 RESID 910 (L): CA 58.370 58.370 57.868 0.502 RESID 910 (L): CB 41.490 41.490 41.788 -0.298 RESID 910 (L): H 7.825 7.825 7.885 -0.060 RESID 911 (S): N 116.500 116.500 115.543 0.957 RESID 911 (S): HA 4.322 4.322 4.210 0.112 RESID 911 (S): C 177.300 177.300 176.734 0.566 RESID 911 (S): CA 62.340 62.340 61.995 0.345 RESID 911 (S): CB 62.990 62.990 62.666 0.324 RESID 911 (S): H 8.142 8.142 7.924 0.218 RESID 912 (L): N 125.300 125.300 122.154 3.146 RESID 912 (L): HA 4.213 4.213 4.048 0.165 RESID 912 (L): C 179.500 179.500 178.820 0.680 RESID 912 (L): CA 58.390 58.390 58.630 -0.241 RESID 912 (L): CB 41.620 41.620 41.627 -0.007 RESID 912 (L): H 8.651 8.651 7.975 0.676 RESID 913 (T): N 120.000 120.000 116.143 3.857 RESID 913 (T): HA 3.983 3.983 3.898 0.085 RESID 913 (T): C 176.800 176.800 177.144 -0.344 RESID 913 (T): CA 67.130 67.130 67.403 -0.273 RESID 913 (T): CB 68.680 68.680 68.376 0.304 RESID 913 (T): H 8.419 8.419 7.917 0.502 RESID 914 (E): N 122.200 122.200 121.320 0.880 RESID 914 (E): HA 4.058 4.058 4.057 0.001 RESID 914 (E): C 178.800 178.800 178.795 0.005 RESID 914 (E): CA 59.820 59.820 59.302 0.518 RESID 914 (E): CB 29.600 29.600 29.416 0.184 RESID 914 (E): H 8.189 8.189 7.871 0.318 RESID 915 (A): N 1.501 1.501 122.247 -120.746 RESID 915 (A): HA 4.217 4.217 4.063 0.154 RESID 915 (A): C 180.700 180.700 179.761 0.939 RESID 915 (A): CA 55.200 55.200 55.081 0.119 RESID 915 (A): CB 17.900 17.900 18.168 -0.268 RESID 915 (A): H 8.315 8.315 8.193 0.122 RESID 916 (S): N 115.000 115.000 115.584 -0.584 RESID 916 (S): HA 4.233 4.233 4.098 0.135 RESID 916 (S): C 176.700 176.700 176.831 -0.131 RESID 916 (S): CA 62.080 62.080 61.770 0.310 RESID 916 (S): CB 62.710 62.710 63.016 -0.306 RESID 916 (S): H 8.238 8.238 8.362 -0.124 RESID 917 (L): N 123.500 123.500 122.217 1.283 RESID 917 (L): HA 4.113 4.113 3.932 0.181 RESID 917 (L): C 180.000 180.000 178.793 1.207 RESID 917 (L): CA 58.180 58.180 57.948 0.232 RESID 917 (L): CB 41.640 41.640 41.643 -0.003 RESID 917 (L): H 7.880 7.880 7.756 0.124 RESID 918 (Q): N 119.000 119.000 118.184 0.816 RESID 918 (Q): HA 4.100 4.100 3.984 0.116 RESID 918 (Q): C 178.900 178.900 178.763 0.137 RESID 918 (Q): CA 58.910 58.910 58.723 0.187 RESID 918 (Q): CB 28.290 28.290 28.053 0.237 RESID 918 (Q): H 8.201 8.201 7.785 0.416 RESID 919 (K): N 120.300 120.300 119.859 0.441 RESID 919 (K): HA 3.883 3.883 4.058 -0.175 RESID 919 (K): C 177.600 177.600 179.240 -1.640 RESID 919 (K): CA 60.600 60.600 58.462 2.138 RESID 919 (K): CB 32.380 32.380 31.943 0.437 RESID 919 (K): H 8.191 8.191 7.673 0.518 RESID 920 (L): N 119.100 119.100 120.521 -1.421 RESID 920 (L): HA 4.183 4.183 4.115 0.068 RESID 920 (L): C 179.500 179.500 179.247 0.253 RESID 920 (L): CA 58.270 58.270 58.376 -0.106 RESID 920 (L): CB 41.850 41.850 41.571 0.279 RESID 920 (L): H 7.738 7.738 7.912 -0.174 RESID 921 (Q): N 117.500 117.500 118.204 -0.704 RESID 921 (Q): HA 4.170 4.170 3.993 0.177 RESID 921 (Q): C 180.000 180.000 178.956 1.044 RESID 921 (Q): CA 59.100 59.100 58.702 0.398 RESID 921 (Q): CB 28.470 28.470 28.277 0.193 RESID 921 (Q): H 7.828 7.828 7.729 0.099 RESID 922 (L): N 121.500 121.500 120.353 1.147 RESID 922 (L): HA 3.964 3.964 3.964 -0.000 RESID 922 (L): C 178.700 178.700 178.895 -0.195 RESID 922 (L): CA 58.160 58.160 58.387 -0.227 RESID 922 (L): CB 43.590 43.590 41.640 1.950 RESID 922 (L): H 8.078 8.078 7.826 0.252 RESID 923 (E): N 120.400 120.400 119.181 1.219 RESID 923 (E): HA 3.896 3.896 3.877 0.019 RESID 923 (E): C 180.100 180.100 178.732 1.368 RESID 923 (E): CA 60.440 60.440 59.923 0.517 RESID 923 (E): CB 29.270 29.270 29.256 0.014 RESID 923 (E): H 8.738 8.738 7.953 0.785 RESID 924 (D): N 120.100 120.100 119.657 0.443 RESID 924 (D): HA 4.470 4.470 4.431 0.039 RESID 924 (D): C 178.800 178.800 178.207 0.593 RESID 924 (D): CA 57.490 57.490 56.805 0.685 RESID 924 (D): CB 40.490 40.490 40.803 -0.313 RESID 924 (D): H 8.102 8.102 7.835 0.267 RESID 925 (K): N 122.500 122.500 120.741 1.759 RESID 925 (K): HA 4.220 4.220 4.046 0.174 RESID 925 (K): C 178.700 178.700 178.924 -0.224 RESID 925 (K): CA 58.620 58.620 59.469 -0.849 RESID 925 (K): CB 31.550 31.550 32.575 -1.025 RESID 925 (K): H 7.825 7.825 7.498 0.327 RESID 926 (V): N 120.000 120.000 119.485 0.515 RESID 926 (V): HA 3.436 3.436 3.678 -0.242 RESID 926 (V): C 177.300 177.300 177.236 0.064 RESID 926 (V): CA 67.820 67.820 65.924 1.896 RESID 926 (V): CB 31.700 31.700 31.764 -0.064 RESID 926 (V): H 8.578 8.578 8.186 0.392 RESID 927 (E): N 118.000 118.000 120.240 -2.240 RESID 927 (E): HA 4.111 4.111 3.942 0.169 RESID 927 (E): C 179.600 179.600 178.693 0.907 RESID 927 (E): CA 59.940 59.940 59.553 0.387 RESID 927 (E): CB 29.270 29.270 29.088 0.182 RESID 927 (E): H 7.848 7.848 8.378 -0.530 RESID 928 (E): N 120.900 120.900 119.602 1.298 RESID 928 (E): HA 4.112 4.112 4.073 0.039 RESID 928 (E): C 179.700 179.700 179.254 0.446 RESID 928 (E): CA 59.490 59.490 59.064 0.426 RESID 928 (E): CB 29.820 29.820 29.566 0.254 RESID 928 (E): H 8.139 8.139 7.864 0.275 RESID 929 (L): N 120.600 120.600 119.963 0.637 RESID 929 (L): HA 4.025 4.025 4.070 -0.045 RESID 929 (L): C 179.600 179.600 178.990 0.610 RESID 929 (L): CA 58.060 58.060 58.340 -0.280 RESID 929 (L): CB 43.360 43.360 41.626 1.734 RESID 929 (L): H 8.557 8.557 7.589 0.968 RESID 930 (L): N 122.000 122.000 120.130 1.870 RESID 930 (L): HA 4.067 4.067 3.967 0.100 RESID 930 (L): C 180.000 180.000 178.391 1.609 RESID 930 (L): CA 58.290 58.290 58.032 0.258 RESID 930 (L): CB 42.090 42.090 41.355 0.735 RESID 930 (L): H 9.107 9.107 8.279 0.828 RESID 931 (S): N 114.800 114.800 115.798 -0.998 RESID 931 (S): HA 4.346 4.346 4.145 0.201 RESID 931 (S): C 177.700 177.700 176.839 0.861 RESID 931 (S): CA 61.790 61.790 61.958 -0.168 RESID 931 (S): CB 62.830 62.830 62.586 0.244 RESID 931 (S): H 7.883 7.883 8.078 -0.195 RESID 932 (K): N 122.200 122.200 121.707 0.493 RESID 932 (K): HA 4.220 4.220 3.994 0.226 RESID 932 (K): C 178.800 178.800 178.679 0.121 RESID 932 (K): CA 59.780 59.780 59.984 -0.204 RESID 932 (K): CB 32.780 32.780 32.071 0.709 RESID 932 (K): H 8.202 8.202 7.835 0.367 RESID 933 (N): N 119.500 119.500 118.530 0.970 RESID 933 (N): HA 4.401 4.401 4.454 -0.053 RESID 933 (N): C 176.800 176.800 177.332 -0.532 RESID 933 (N): CA 57.330 57.330 56.516 0.814 RESID 933 (N): CB 39.010 39.010 38.664 0.346 RESID 933 (N): H 8.777 8.777 7.902 0.875 RESID 934 (Y): N 120.300 120.300 121.205 -0.905 RESID 934 (Y): HA 4.372 4.372 4.096 0.276 RESID 934 (Y): C 178.200 178.200 177.927 0.273 RESID 934 (Y): CA 60.840 60.840 62.347 -1.508 RESID 934 (Y): CB 37.930 37.930 38.458 -0.528 RESID 934 (Y): H 8.236 8.236 8.090 0.146 RESID 935 (H): N 118.000 118.000 119.104 -1.104 RESID 935 (H): HA 4.353 4.353 4.169 0.184 RESID 935 (H): C 178.600 178.600 177.570 1.030 RESID 935 (H): CA 59.910 59.910 59.967 -0.057 RESID 935 (H): CB 29.790 29.790 29.922 -0.132 RESID 935 (H): H 7.817 7.817 7.990 -0.173 RESID 936 (L): N 120.500 120.500 120.136 0.364 RESID 936 (L): HA 4.123 4.123 3.886 0.237 RESID 936 (L): C 178.900 178.900 179.005 -0.105 RESID 936 (L): CA 58.220 58.220 57.901 0.319 RESID 936 (L): CB 43.640 43.640 41.749 1.891 RESID 936 (L): H 8.522 8.522 8.784 -0.262 RESID 937 (E): N 119.600 119.600 118.907 0.693 RESID 937 (E): HA 3.911 3.911 3.860 0.051 RESID 937 (E): C 180.300 180.300 179.098 1.202 RESID 937 (E): CA 60.280 60.280 59.473 0.807 RESID 937 (E): CB 29.270 29.270 28.855 0.415 RESID 937 (E): H 8.856 8.856 8.665 0.191 RESID 938 (N): N 118.900 118.900 118.147 0.753 RESID 938 (N): HA 4.434 4.434 4.274 0.160 RESID 938 (N): C 177.900 177.900 177.612 0.288 RESID 938 (N): CA 56.100 56.100 56.229 -0.129 RESID 938 (N): CB 38.010 38.010 38.451 -0.441 RESID 938 (N): H 7.735 7.735 7.681 0.054 RESID 939 (E): N 123.800 123.800 120.735 3.065 RESID 939 (E): HA 4.442 4.442 3.933 0.509 RESID 939 (E): C 178.400 178.400 179.009 -0.609 RESID 939 (E): CA 58.710 58.710 59.333 -0.623 RESID 939 (E): CB 30.130 30.130 29.748 0.382 RESID 939 (E): H 8.098 8.098 7.495 0.603 RESID 940 (V): N 120.000 120.000 119.983 0.017 RESID 940 (V): HA 3.400 3.400 3.630 -0.230 RESID 940 (V): C 177.400 177.400 177.891 -0.491 RESID 940 (V): CA 67.720 67.720 66.369 1.351 RESID 940 (V): CB 31.630 31.630 31.176 0.454 RESID 940 (V): H 8.669 8.669 8.381 0.288 RESID 941 (A): N 119.800 119.800 121.676 -1.876 RESID 941 (A): HA 4.014 4.014 3.958 0.056 RESID 941 (A): C 180.500 180.500 179.359 1.141 RESID 941 (A): CA 55.400 55.400 55.255 0.145 RESID 941 (A): CB 18.030 18.030 18.078 -0.048 RESID 941 (A): H 7.725 7.725 8.517 -0.792 RESID 942 (R): N 119.400 119.400 119.165 0.235 RESID 942 (R): HA 3.965 3.965 4.023 -0.058 RESID 942 (R): C 179.300 179.300 178.757 0.543 RESID 942 (R): CA 59.520 59.520 59.183 0.337 RESID 942 (R): CB 30.740 30.740 30.156 0.584 RESID 942 (R): H 7.904 7.904 7.642 0.262 RESID 943 (L): N 120.100 120.100 119.199 0.901 RESID 943 (L): HA 3.972 3.972 4.023 -0.051 RESID 943 (L): C 179.300 179.300 178.709 0.591 RESID 943 (L): CA 58.080 58.080 57.213 0.867 RESID 943 (L): CB 43.940 43.940 41.773 2.167 RESID 943 (L): H 8.417 8.417 7.688 0.729 RESID 944 (K): N 118.700 118.700 119.970 -1.270 RESID 944 (K): HA 3.824 3.824 3.897 -0.073 RESID 944 (K): C 179.500 179.500 178.556 0.944 RESID 944 (K): CA 60.800 60.800 59.463 1.337 RESID 944 (K): CB 32.460 32.460 32.014 0.445 RESID 944 (K): H 8.955 8.955 8.408 0.547 RESID 945 (K): N 117.000 117.000 118.513 -1.513 RESID 945 (K): HA 4.164 4.164 4.114 0.050 RESID 945 (K): C 179.000 179.000 179.489 -0.489 RESID 945 (K): CA 58.670 58.670 59.100 -0.430 RESID 945 (K): CB 32.270 32.270 32.254 0.016 RESID 945 (K): H 7.291 7.291 7.682 -0.391 RESID 946 (L): N 118.700 118.700 119.802 -1.102 RESID 946 (L): HA 4.203 4.203 4.005 0.198 RESID 946 (L): C 179.000 179.000 178.351 0.649 RESID 946 (L): CA 57.120 57.120 57.268 -0.148 RESID 946 (L): CB 42.680 42.680 41.803 0.877 RESID 946 (L): H 7.441 7.441 7.548 -0.107 RESID 947 (V): N 113.800 113.800 116.853 -3.053 RESID 947 (V): HA 4.148 4.148 4.160 -0.012 RESID 947 (V): C 176.600 176.600 176.437 0.163 RESID 947 (V): CA 62.750 62.750 63.019 -0.269 RESID 947 (V): CB 32.620 32.620 32.633 -0.013 RESID 947 (V): H 7.677 7.677 7.423 0.254 RESID 948 (G): N 109.600 109.600 107.653 1.947 RESID 948 (G): C 174.200 174.200 172.593 1.607 RESID 948 (G): CA 46.020 46.020 45.084 0.936 RESID 948 (G): H 7.853 7.853 7.976 -0.123 N HA C CA CB H RESID 884 (E): 1.641 0.227 -1.857 -1.739 0.952 -0.606 RESID 885 (N): 1.369 0.263 -1.706 -2.040 0.786 0.767 RESID 886 (K): 1.493 0.197 -1.447 -1.942 0.313 0.012 RESID 887 (Q): -0.052 0.146 -1.180 -0.374 0.702 0.551 RESID 888 (V): -0.073 0.185 -0.677 -1.333 0.792 -0.162 RESID 889 (E): 1.249 0.006 0.004 0.015 0.236 -0.573 RESID 890 (E): 0.215 0.201 -0.824 -0.237 0.103 0.208 RESID 891 (I): -1.591 -0.226 -0.656 1.089 0.211 -0.015 RESID 892 (L): -1.379 0.203 0.768 -0.397 0.986 0.007 RESID 893 (R): 1.043 0.005 0.544 0.113 0.115 0.216 RESID 894 (L): 1.088 0.026 -0.062 0.333 0.903 0.360 RESID 895 (E): -1.626 -0.001 0.742 0.357 0.234 0.662 RESID 896 (K): 1.626 ----- -0.699 -0.673 -0.717 0.042 RESID 897 (E): 1.150 0.076 1.038 0.551 -0.551 -0.260 RESID 898 (I): -0.769 -0.169 0.086 2.137 -0.034 -0.214 RESID 899 (E): -0.148 -0.191 0.764 0.512 0.215 -0.119 RESID 900 (D): -1.024 0.058 1.130 0.806 -0.076 0.540 RESID 901 (L): 1.952 0.109 0.730 0.137 2.000 0.621 RESID 902 (Q): 2.467 0.220 0.433 -0.403 -0.685 0.973 RESID 903 (R): 0.781 0.113 0.643 -0.115 0.012 0.190 RESID 904 (M): -0.132 0.136 -0.696 -0.868 -0.216 -0.205 RESID 905 (K): 2.490 0.386 0.122 -0.624 0.199 -0.011 RESID 906 (E): -0.091 0.111 0.159 -0.032 0.032 -0.328 RESID 907 (R): 0.848 0.098 0.783 0.563 0.260 -0.471 RESID 908 (Q): 0.861 0.178 -0.107 0.626 1.181 0.447 RESID 909 (E): -0.087 -0.028 0.346 0.642 -0.041 0.520 RESID 910 (L): 0.820 0.216 0.958 0.502 -0.298 -0.060 RESID 911 (S): 0.957 0.112 0.566 0.345 0.324 0.218 RESID 912 (L): 3.146 0.165 0.680 -0.241 -0.007 0.676 RESID 913 (T): 3.857 0.085 -0.344 -0.273 0.304 0.502 RESID 914 (E): 0.880 0.001 0.005 0.518 0.184 0.318 RESID 915 (A): -120.746 0.154 0.939 0.119 -0.268 0.122 RESID 916 (S): -0.584 0.135 -0.131 0.310 -0.306 -0.124 RESID 917 (L): 1.283 0.181 1.207 0.232 -0.003 0.124 RESID 918 (Q): 0.816 0.116 0.137 0.187 0.237 0.416 RESID 919 (K): 0.441 -0.175 -1.640 2.138 0.437 0.518 RESID 920 (L): -1.421 0.068 0.253 -0.106 0.279 -0.174 RESID 921 (Q): -0.704 0.177 1.044 0.398 0.193 0.099 RESID 922 (L): 1.147 -0.000 -0.195 -0.227 1.950 0.252 RESID 923 (E): 1.219 0.019 1.368 0.517 0.014 0.785 RESID 924 (D): 0.443 0.039 0.593 0.685 -0.313 0.267 RESID 925 (K): 1.759 0.174 -0.224 -0.849 -1.025 0.327 RESID 926 (V): 0.515 -0.242 0.064 1.896 -0.064 0.392 RESID 927 (E): -2.240 0.169 0.907 0.387 0.182 -0.530 RESID 928 (E): 1.298 0.039 0.446 0.426 0.254 0.275 RESID 929 (L): 0.637 -0.045 0.610 -0.280 1.734 0.968 RESID 930 (L): 1.870 0.100 1.609 0.258 0.735 0.828 RESID 931 (S): -0.998 0.201 0.861 -0.168 0.244 -0.195 RESID 932 (K): 0.493 0.226 0.121 -0.204 0.709 0.367 RESID 933 (N): 0.970 -0.053 -0.532 0.814 0.346 0.875 RESID 934 (Y): -0.905 0.276 0.273 -1.508 -0.528 0.146 RESID 935 (H): -1.104 0.184 1.030 -0.057 -0.132 -0.173 RESID 936 (L): 0.364 0.237 -0.105 0.319 1.891 -0.262 RESID 937 (E): 0.693 0.051 1.202 0.807 0.415 0.191 RESID 938 (N): 0.753 0.160 0.288 -0.129 -0.441 0.054 RESID 939 (E): 3.065 0.509 -0.609 -0.623 0.382 0.603 RESID 940 (V): 0.017 -0.230 -0.491 1.351 0.454 0.288 RESID 941 (A): -1.876 0.056 1.141 0.145 -0.048 -0.792 RESID 942 (R): 0.235 -0.058 0.543 0.337 0.584 0.262 RESID 943 (L): 0.901 -0.051 0.591 0.867 2.167 0.729 RESID 944 (K): -1.270 -0.073 0.944 1.337 0.445 0.547 RESID 945 (K): -1.513 0.050 -0.489 -0.430 0.016 -0.391 RESID 946 (L): -1.102 0.198 0.649 -0.148 0.877 -0.107 RESID 947 (V): -3.053 -0.012 0.163 -0.269 -0.013 0.254 RESID 948 (G): 1.947 ----- 1.607 0.936 ----- -0.123 DATA CS_STAT_INFO N RMS: 15.043 ppm Count: 65 Average Difference: 1.441 +/- 15.090 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 65 Average Difference: -0.086 +/- 0.143 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 66 Average Difference: -0.186 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 66 Average Difference: -0.080 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.708 ppm Count: 65 Average Difference: -0.312 +/- 0.640 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 65 Average Difference: -0.179 +/- 0.405 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 176.539 -1.039 RESID 883 (H): CA 56.720 56.720 58.187 -1.467 RESID 883 (H): CB 30.040 30.040 29.885 0.155 RESID 884 (E): N 121.300 121.300 120.852 0.448 RESID 884 (E): HA 4.223 4.223 3.947 0.276 RESID 884 (E): C 176.600 176.600 177.616 -1.016 RESID 884 (E): CA 57.510 57.510 58.389 -0.879 RESID 884 (E): CB 30.050 30.050 29.163 0.887 RESID 884 (E): H 8.428 8.428 8.291 0.137 RESID 885 (N): N 119.500 119.500 118.133 1.367 RESID 885 (N): HA 4.690 4.690 4.408 0.282 RESID 885 (N): C 175.900 175.900 177.465 -1.565 RESID 885 (N): CA 53.760 53.760 55.824 -2.064 RESID 885 (N): CB 38.730 38.730 38.058 0.672 RESID 885 (N): H 8.474 8.474 7.696 0.778 RESID 886 (K): N 121.700 121.700 120.446 1.254 RESID 886 (K): HA 4.230 4.230 4.039 0.191 RESID 886 (K): C 177.700 177.700 179.259 -1.559 RESID 886 (K): CA 57.740 57.740 59.944 -2.204 RESID 886 (K): CB 32.560 32.560 32.224 0.336 RESID 886 (K): H 8.311 8.311 7.674 0.637 RESID 887 (Q): N 119.600 119.600 119.068 0.532 RESID 887 (Q): HA 4.239 4.239 4.068 0.171 RESID 887 (Q): C 177.200 177.200 178.495 -1.295 RESID 887 (Q): CA 58.230 58.230 58.834 -0.604 RESID 887 (Q): CB 28.910 28.910 28.750 0.160 RESID 887 (Q): H 8.247 8.247 7.683 0.564 RESID 888 (V): N 119.100 119.100 119.662 -0.562 RESID 888 (V): HA 3.782 3.782 3.605 0.177 RESID 888 (V): C 177.600 177.600 178.223 -0.623 RESID 888 (V): CA 65.320 65.320 66.601 -1.281 RESID 888 (V): CB 31.990 31.990 31.321 0.669 RESID 888 (V): H 7.843 7.843 7.969 -0.126 RESID 889 (E): N 120.400 120.400 119.543 0.857 RESID 889 (E): HA 3.978 3.978 3.959 0.019 RESID 889 (E): C 178.900 178.900 179.020 -0.120 RESID 889 (E): CA 59.640 59.640 59.693 -0.053 RESID 889 (E): CB 29.470 29.470 29.411 0.059 RESID 889 (E): H 8.090 8.090 8.659 -0.569 RESID 890 (E): N 120.700 120.700 120.341 0.359 RESID 890 (E): HA 4.264 4.264 4.116 0.148 RESID 890 (E): C 178.200 178.200 178.998 -0.798 RESID 890 (E): CA 59.120 59.120 59.102 0.018 RESID 890 (E): CB 29.670 29.670 29.312 0.357 RESID 890 (E): H 8.133 8.133 8.177 -0.044 RESID 891 (I): N 119.400 119.400 120.482 -1.082 RESID 891 (I): HA 3.551 3.551 3.783 -0.232 RESID 891 (I): C 177.400 177.400 177.894 -0.494 RESID 891 (I): CA 65.820 65.820 64.660 1.160 RESID 891 (I): CB 37.900 37.900 37.766 0.134 RESID 891 (I): H 7.799 7.799 8.181 -0.382 RESID 892 (L): N 118.400 118.400 121.403 -3.003 RESID 892 (L): HA 4.108 4.108 3.973 0.135 RESID 892 (L): C 180.100 180.100 178.335 1.765 RESID 892 (L): CA 58.070 58.070 58.411 -0.341 RESID 892 (L): CB 41.690 41.690 41.515 0.175 RESID 892 (L): H 7.814 7.814 8.120 -0.306 RESID 893 (R): N 119.900 119.900 118.706 1.194 RESID 893 (R): HA 4.029 4.029 3.990 0.039 RESID 893 (R): C 179.500 179.500 178.886 0.614 RESID 893 (R): CA 59.790 59.790 59.751 0.039 RESID 893 (R): CB 30.140 30.140 29.998 0.142 RESID 893 (R): H 7.918 7.918 7.680 0.238 RESID 894 (L): N 121.300 121.300 120.464 0.836 RESID 894 (L): HA 4.075 4.075 4.035 0.040 RESID 894 (L): C 179.200 179.200 179.356 -0.156 RESID 894 (L): CA 58.130 58.130 57.844 0.286 RESID 894 (L): CB 42.510 42.510 41.616 0.894 RESID 894 (L): H 8.236 8.236 7.957 0.279 RESID 895 (E): N 118.200 118.200 119.415 -1.215 RESID 895 (E): HA 3.962 3.962 3.955 0.007 RESID 895 (E): C 180.100 180.100 179.229 0.871 RESID 895 (E): CA 60.270 60.270 60.000 0.270 RESID 895 (E): CB 29.500 29.500 29.373 0.126 RESID 895 (E): H 8.780 8.780 8.492 0.288 RESID 896 (K): N 120.600 120.600 119.645 0.955 RESID 896 (K): C 178.300 178.300 179.293 -0.993 RESID 896 (K): CA 58.980 58.980 59.574 -0.594 RESID 896 (K): CB 31.840 31.840 32.677 -0.837 RESID 896 (K): H 7.884 7.884 7.923 -0.039 RESID 897 (E): N 121.100 121.100 119.921 1.179 RESID 897 (E): HA 4.155 4.155 4.068 0.087 RESID 897 (E): C 179.800 179.800 179.166 0.634 RESID 897 (E): CA 59.870 59.870 59.262 0.608 RESID 897 (E): CB 29.230 29.230 29.782 -0.552 RESID 897 (E): H 7.913 7.913 8.380 -0.467 RESID 898 (I): N 120.000 120.000 120.696 -0.696 RESID 898 (I): HA 3.535 3.535 3.710 -0.175 RESID 898 (I): C 177.300 177.300 177.291 0.009 RESID 898 (I): CA 66.300 66.300 64.079 2.221 RESID 898 (I): CB 38.130 38.130 38.148 -0.018 RESID 898 (I): H 8.274 8.274 8.503 -0.229 RESID 899 (E): N 120.400 120.400 120.020 0.380 RESID 899 (E): HA 4.024 4.024 3.970 0.054 RESID 899 (E): C 179.400 179.400 178.878 0.522 RESID 899 (E): CA 59.890 59.890 59.675 0.215 RESID 899 (E): CB 29.530 29.530 29.240 0.290 RESID 899 (E): H 7.891 7.891 7.958 -0.067 RESID 900 (D): N 119.600 119.600 120.744 -1.144 RESID 900 (D): HA 4.464 4.464 4.411 0.053 RESID 900 (D): C 179.800 179.800 178.794 1.006 RESID 900 (D): CA 57.710 57.710 57.187 0.523 RESID 900 (D): CB 40.560 40.560 40.357 0.203 RESID 900 (D): H 8.231 8.231 7.779 0.452 RESID 901 (L): N 122.200 122.200 119.901 2.299 RESID 901 (L): HA 4.122 4.122 4.074 0.048 RESID 901 (L): C 179.900 179.900 179.153 0.747 RESID 901 (L): CA 58.370 58.370 57.882 0.488 RESID 901 (L): CB 43.750 43.750 41.141 2.609 RESID 901 (L): H 8.470 8.470 7.809 0.661 RESID 902 (Q): N 121.000 121.000 118.634 2.366 RESID 902 (Q): HA 4.093 4.093 3.957 0.136 RESID 902 (Q): C 179.100 179.100 178.715 0.385 RESID 902 (Q): CA 59.420 59.420 59.352 0.068 RESID 902 (Q): CB 27.800 27.800 28.433 -0.633 RESID 902 (Q): H 9.079 9.079 8.483 0.596 RESID 903 (R): N 119.900 119.900 119.056 0.844 RESID 903 (R): HA 4.200 4.200 4.122 0.078 RESID 903 (R): C 179.800 179.800 178.902 0.898 RESID 903 (R): CA 59.440 59.440 58.810 0.630 RESID 903 (R): CB 30.280 30.280 30.009 0.271 RESID 903 (R): H 8.107 8.107 8.319 -0.212 RESID 904 (M): N 119.500 119.500 119.034 0.466 RESID 904 (M): HA 4.218 4.218 4.142 0.076 RESID 904 (M): C 177.800 177.800 178.192 -0.392 RESID 904 (M): CA 58.590 58.590 59.422 -0.832 RESID 904 (M): CB 32.280 32.280 32.461 -0.181 RESID 904 (M): H 8.005 8.005 7.935 0.070 RESID 905 (K): N 121.900 121.900 120.422 1.478 RESID 905 (K): HA 4.369 4.369 3.913 0.456 RESID 905 (K): C 179.300 179.300 178.776 0.524 RESID 905 (K): CA 59.290 59.290 60.083 -0.793 RESID 905 (K): CB 32.420 32.420 32.300 0.120 RESID 905 (K): H 8.465 8.465 8.436 0.029 RESID 906 (E): N 119.200 119.200 118.743 0.457 RESID 906 (E): HA 4.152 4.152 4.179 -0.027 RESID 906 (E): C 179.400 179.400 179.472 -0.072 RESID 906 (E): CA 59.360 59.360 59.530 -0.170 RESID 906 (E): CB 29.620 29.620 29.497 0.123 RESID 906 (E): H 8.013 8.013 8.313 -0.300 RESID 907 (R): N 120.000 120.000 119.643 0.357 RESID 907 (R): HA 4.161 4.161 4.049 0.112 RESID 907 (R): C 179.800 179.800 179.093 0.707 RESID 907 (R): CA 59.470 59.470 59.517 -0.047 RESID 907 (R): CB 30.060 30.060 30.157 -0.097 RESID 907 (R): H 7.946 7.946 8.197 -0.251 RESID 908 (Q): N 119.300 119.300 118.602 0.698 RESID 908 (Q): HA 4.269 4.269 4.047 0.222 RESID 908 (Q): C 178.400 178.400 178.517 -0.117 RESID 908 (Q): CA 59.410 59.410 58.979 0.431 RESID 908 (Q): CB 29.460 29.460 28.429 1.031 RESID 908 (Q): H 8.639 8.639 8.543 0.096 RESID 909 (E): N 120.300 120.300 119.477 0.823 RESID 909 (E): HA 4.020 4.020 4.047 -0.027 RESID 909 (E): C 179.700 179.700 178.959 0.741 RESID 909 (E): CA 59.910 59.910 58.944 0.966 RESID 909 (E): CB 29.390 29.390 29.177 0.213 RESID 909 (E): H 8.346 8.346 8.038 0.308 RESID 910 (L): N 121.100 121.100 122.615 -1.515 RESID 910 (L): HA 4.231 4.231 4.089 0.142 RESID 910 (L): C 180.100 180.100 178.546 1.554 RESID 910 (L): CA 58.370 58.370 57.702 0.668 RESID 910 (L): CB 41.490 41.490 41.856 -0.366 RESID 910 (L): H 7.825 7.825 7.938 -0.113 RESID 911 (S): N 116.500 116.500 115.571 0.929 RESID 911 (S): HA 4.322 4.322 4.159 0.163 RESID 911 (S): C 177.300 177.300 176.918 0.382 RESID 911 (S): CA 62.340 62.340 62.418 -0.078 RESID 911 (S): CB 62.990 62.990 62.935 0.055 RESID 911 (S): H 8.142 8.142 8.231 -0.089 RESID 912 (L): N 125.300 125.300 122.301 2.999 RESID 912 (L): HA 4.213 4.213 4.056 0.157 RESID 912 (L): C 179.500 179.500 178.807 0.693 RESID 912 (L): CA 58.390 58.390 58.376 0.014 RESID 912 (L): CB 41.620 41.620 41.815 -0.195 RESID 912 (L): H 8.651 8.651 7.953 0.698 RESID 913 (T): N 120.000 120.000 116.642 3.358 RESID 913 (T): HA 3.983 3.983 3.858 0.125 RESID 913 (T): C 176.800 176.800 176.909 -0.109 RESID 913 (T): CA 67.130 67.130 67.663 -0.533 RESID 913 (T): CB 68.680 68.680 68.527 0.153 RESID 913 (T): H 8.419 8.419 8.113 0.306 RESID 914 (E): N 122.200 122.200 121.388 0.812 RESID 914 (E): HA 4.058 4.058 4.024 0.034 RESID 914 (E): C 178.800 178.800 178.885 -0.085 RESID 914 (E): CA 59.820 59.820 59.304 0.516 RESID 914 (E): CB 29.600 29.600 29.532 0.068 RESID 914 (E): H 8.189 8.189 7.849 0.340 RESID 915 (A): N 1.501 1.501 122.218 -120.717 RESID 915 (A): HA 4.217 4.217 4.056 0.161 RESID 915 (A): C 180.700 180.700 179.527 1.173 RESID 915 (A): CA 55.200 55.200 54.958 0.242 RESID 915 (A): CB 17.900 17.900 18.356 -0.456 RESID 915 (A): H 8.315 8.315 8.461 -0.146 RESID 916 (S): N 115.000 115.000 114.703 0.297 RESID 916 (S): HA 4.233 4.233 4.194 0.039 RESID 916 (S): C 176.700 176.700 176.610 0.090 RESID 916 (S): CA 62.080 62.080 61.569 0.511 RESID 916 (S): CB 62.710 62.710 63.031 -0.321 RESID 916 (S): H 8.238 8.238 8.301 -0.063 RESID 917 (L): N 123.500 123.500 121.860 1.640 RESID 917 (L): HA 4.113 4.113 3.919 0.194 RESID 917 (L): C 180.000 180.000 178.382 1.618 RESID 917 (L): CA 58.180 58.180 57.857 0.323 RESID 917 (L): CB 41.640 41.640 41.678 -0.038 RESID 917 (L): H 7.880 7.880 7.703 0.177 RESID 918 (Q): N 119.000 119.000 118.925 0.075 RESID 918 (Q): HA 4.100 4.100 3.944 0.156 RESID 918 (Q): C 178.900 178.900 178.392 0.508 RESID 918 (Q): CA 58.910 58.910 59.248 -0.339 RESID 918 (Q): CB 28.290 28.290 28.506 -0.216 RESID 918 (Q): H 8.201 8.201 7.785 0.416 RESID 919 (K): N 120.300 120.300 119.561 0.739 RESID 919 (K): HA 3.883 3.883 4.035 -0.152 RESID 919 (K): C 177.600 177.600 179.261 -1.661 RESID 919 (K): CA 60.600 60.600 58.631 1.969 RESID 919 (K): CB 32.380 32.380 31.913 0.467 RESID 919 (K): H 8.191 8.191 7.679 0.512 RESID 920 (L): N 119.100 119.100 120.225 -1.125 RESID 920 (L): HA 4.183 4.183 3.973 0.210 RESID 920 (L): C 179.500 179.500 178.921 0.579 RESID 920 (L): CA 58.270 58.270 58.665 -0.395 RESID 920 (L): CB 41.850 41.850 41.477 0.373 RESID 920 (L): H 7.738 7.738 7.934 -0.196 RESID 921 (Q): N 117.500 117.500 118.068 -0.568 RESID 921 (Q): HA 4.170 4.170 4.033 0.137 RESID 921 (Q): C 180.000 180.000 179.033 0.967 RESID 921 (Q): CA 59.100 59.100 58.387 0.713 RESID 921 (Q): CB 28.470 28.470 28.347 0.123 RESID 921 (Q): H 7.828 7.828 7.708 0.120 RESID 922 (L): N 121.500 121.500 120.277 1.223 RESID 922 (L): HA 3.964 3.964 3.924 0.040 RESID 922 (L): C 178.700 178.700 178.878 -0.178 RESID 922 (L): CA 58.160 58.160 57.947 0.213 RESID 922 (L): CB 43.590 43.590 41.530 2.060 RESID 922 (L): H 8.078 8.078 7.854 0.224 RESID 923 (E): N 120.400 120.400 119.775 0.625 RESID 923 (E): HA 3.896 3.896 3.895 0.001 RESID 923 (E): C 180.100 180.100 179.155 0.945 RESID 923 (E): CA 60.440 60.440 59.812 0.628 RESID 923 (E): CB 29.270 29.270 29.193 0.077 RESID 923 (E): H 8.738 8.738 8.085 0.653 RESID 924 (D): N 120.100 120.100 119.634 0.466 RESID 924 (D): HA 4.470 4.470 4.375 0.095 RESID 924 (D): C 178.800 178.800 178.362 0.438 RESID 924 (D): CA 57.490 57.490 57.185 0.305 RESID 924 (D): CB 40.490 40.490 40.140 0.350 RESID 924 (D): H 8.102 8.102 7.872 0.230 RESID 925 (K): N 122.500 122.500 120.995 1.505 RESID 925 (K): HA 4.220 4.220 4.060 0.160 RESID 925 (K): C 178.700 178.700 178.978 -0.278 RESID 925 (K): CA 58.620 58.620 59.543 -0.923 RESID 925 (K): CB 31.550 31.550 32.614 -1.063 RESID 925 (K): H 7.825 7.825 7.519 0.305 RESID 926 (V): N 120.000 120.000 119.345 0.655 RESID 926 (V): HA 3.436 3.436 3.569 -0.133 RESID 926 (V): C 177.300 177.300 177.719 -0.419 RESID 926 (V): CA 67.820 67.820 66.917 0.903 RESID 926 (V): CB 31.700 31.700 31.754 -0.054 RESID 926 (V): H 8.578 8.578 8.411 0.167 RESID 927 (E): N 118.000 118.000 120.040 -2.040 RESID 927 (E): HA 4.111 4.111 3.968 0.143 RESID 927 (E): C 179.600 179.600 178.849 0.751 RESID 927 (E): CA 59.940 59.940 59.618 0.322 RESID 927 (E): CB 29.270 29.270 29.124 0.146 RESID 927 (E): H 7.848 7.848 8.667 -0.819 RESID 928 (E): N 120.900 120.900 119.338 1.562 RESID 928 (E): HA 4.112 4.112 4.115 -0.003 RESID 928 (E): C 179.700 179.700 179.221 0.479 RESID 928 (E): CA 59.490 59.490 59.067 0.423 RESID 928 (E): CB 29.820 29.820 29.510 0.310 RESID 928 (E): H 8.139 8.139 7.970 0.169 RESID 929 (L): N 120.600 120.600 120.190 0.410 RESID 929 (L): HA 4.025 4.025 4.137 -0.112 RESID 929 (L): C 179.600 179.600 179.281 0.319 RESID 929 (L): CA 58.060 58.060 57.339 0.721 RESID 929 (L): CB 43.360 43.360 40.992 2.368 RESID 929 (L): H 8.557 8.557 8.189 0.368 RESID 930 (L): N 122.000 122.000 120.798 1.202 RESID 930 (L): HA 4.067 4.067 3.996 0.071 RESID 930 (L): C 180.000 180.000 178.561 1.439 RESID 930 (L): CA 58.290 58.290 58.422 -0.132 RESID 930 (L): CB 42.090 42.090 41.818 0.272 RESID 930 (L): H 9.107 9.107 8.813 0.294 RESID 931 (S): N 114.800 114.800 115.116 -0.316 RESID 931 (S): HA 4.346 4.346 4.116 0.230 RESID 931 (S): C 177.700 177.700 176.779 0.921 RESID 931 (S): CA 61.790 61.790 62.041 -0.251 RESID 931 (S): CB 62.830 62.830 63.065 -0.235 RESID 931 (S): H 7.883 7.883 8.219 -0.336 RESID 932 (K): N 122.200 122.200 121.877 0.323 RESID 932 (K): HA 4.220 4.220 4.139 0.081 RESID 932 (K): C 178.800 178.800 178.961 -0.161 RESID 932 (K): CA 59.780 59.780 59.948 -0.168 RESID 932 (K): CB 32.780 32.780 32.381 0.399 RESID 932 (K): H 8.202 8.202 7.997 0.205 RESID 933 (N): N 119.500 119.500 119.268 0.232 RESID 933 (N): HA 4.401 4.401 4.413 -0.012 RESID 933 (N): C 176.800 176.800 177.604 -0.804 RESID 933 (N): CA 57.330 57.330 56.266 1.064 RESID 933 (N): CB 39.010 39.010 38.595 0.415 RESID 933 (N): H 8.777 8.777 8.522 0.255 RESID 934 (Y): N 120.300 120.300 122.232 -1.932 RESID 934 (Y): HA 4.372 4.372 4.271 0.101 RESID 934 (Y): C 178.200 178.200 177.775 0.425 RESID 934 (Y): CA 60.840 60.840 61.399 -0.559 RESID 934 (Y): CB 37.930 37.930 38.356 -0.426 RESID 934 (Y): H 8.236 8.236 8.411 -0.175 RESID 935 (H): N 118.000 118.000 117.551 0.449 RESID 935 (H): HA 4.353 4.353 4.170 0.183 RESID 935 (H): C 178.600 178.600 177.858 0.742 RESID 935 (H): CA 59.910 59.910 60.301 -0.391 RESID 935 (H): CB 29.790 29.790 29.980 -0.190 RESID 935 (H): H 7.817 7.817 7.913 -0.096 RESID 936 (L): N 120.500 120.500 120.522 -0.022 RESID 936 (L): HA 4.123 4.123 4.085 0.038 RESID 936 (L): C 178.900 178.900 178.981 -0.081 RESID 936 (L): CA 58.220 58.220 58.070 0.150 RESID 936 (L): CB 43.640 43.640 41.612 2.028 RESID 936 (L): H 8.522 8.522 8.770 -0.248 RESID 937 (E): N 119.600 119.600 119.848 -0.248 RESID 937 (E): HA 3.911 3.911 3.820 0.091 RESID 937 (E): C 180.300 180.300 179.262 1.038 RESID 937 (E): CA 60.280 60.280 59.843 0.437 RESID 937 (E): CB 29.270 29.270 29.177 0.093 RESID 937 (E): H 8.856 8.856 8.716 0.140 RESID 938 (N): N 118.900 118.900 117.747 1.153 RESID 938 (N): HA 4.434 4.434 4.384 0.050 RESID 938 (N): C 177.900 177.900 177.955 -0.055 RESID 938 (N): CA 56.100 56.100 55.837 0.263 RESID 938 (N): CB 38.010 38.010 37.767 0.243 RESID 938 (N): H 7.735 7.735 7.817 -0.082 RESID 939 (E): N 123.800 123.800 120.588 3.212 RESID 939 (E): HA 4.442 4.442 4.017 0.425 RESID 939 (E): C 178.400 178.400 179.004 -0.604 RESID 939 (E): CA 58.710 58.710 59.572 -0.862 RESID 939 (E): CB 30.130 30.130 29.885 0.245 RESID 939 (E): H 8.098 8.098 7.722 0.376 RESID 940 (V): N 120.000 120.000 117.175 2.825 RESID 940 (V): HA 3.400 3.400 3.736 -0.336 RESID 940 (V): C 177.400 177.400 177.591 -0.191 RESID 940 (V): CA 67.720 67.720 66.238 1.482 RESID 940 (V): CB 31.630 31.630 31.048 0.582 RESID 940 (V): H 8.669 8.669 8.345 0.324 RESID 941 (A): N 119.800 119.800 122.806 -3.006 RESID 941 (A): HA 4.014 4.014 3.963 0.051 RESID 941 (A): C 180.500 180.500 179.396 1.104 RESID 941 (A): CA 55.400 55.400 55.301 0.099 RESID 941 (A): CB 18.030 18.030 17.984 0.046 RESID 941 (A): H 7.725 7.725 8.457 -0.732 RESID 942 (R): N 119.400 119.400 119.281 0.119 RESID 942 (R): HA 3.965 3.965 4.039 -0.074 RESID 942 (R): C 179.300 179.300 178.774 0.526 RESID 942 (R): CA 59.520 59.520 59.303 0.217 RESID 942 (R): CB 30.740 30.740 30.229 0.511 RESID 942 (R): H 7.904 7.904 7.898 0.006 RESID 943 (L): N 120.100 120.100 119.436 0.664 RESID 943 (L): HA 3.972 3.972 4.009 -0.037 RESID 943 (L): C 179.300 179.300 178.905 0.395 RESID 943 (L): CA 58.080 58.080 57.532 0.548 RESID 943 (L): CB 43.940 43.940 41.792 2.148 RESID 943 (L): H 8.417 8.417 7.804 0.613 RESID 944 (K): N 118.700 118.700 119.816 -1.116 RESID 944 (K): HA 3.824 3.824 3.910 -0.086 RESID 944 (K): C 179.500 179.500 178.876 0.624 RESID 944 (K): CA 60.800 60.800 60.074 0.726 RESID 944 (K): CB 32.460 32.460 32.123 0.337 RESID 944 (K): H 8.955 8.955 8.589 0.366 RESID 945 (K): N 117.000 117.000 119.421 -2.421 RESID 945 (K): HA 4.164 4.164 4.079 0.085 RESID 945 (K): C 179.000 179.000 179.108 -0.108 RESID 945 (K): CA 58.670 58.670 59.446 -0.776 RESID 945 (K): CB 32.270 32.270 32.285 -0.015 RESID 945 (K): H 7.291 7.291 7.879 -0.588 RESID 946 (L): N 118.700 118.700 118.418 0.282 RESID 946 (L): HA 4.203 4.203 4.047 0.156 RESID 946 (L): C 179.000 179.000 178.814 0.186 RESID 946 (L): CA 57.120 57.120 57.093 0.027 RESID 946 (L): CB 42.680 42.680 41.809 0.871 RESID 946 (L): H 7.441 7.441 7.261 0.180 RESID 947 (V): N 113.800 113.800 116.855 -3.055 RESID 947 (V): HA 4.148 4.148 3.863 0.285 RESID 947 (V): C 176.600 176.600 176.949 -0.349 RESID 947 (V): CA 62.750 62.750 64.370 -1.620 RESID 947 (V): CB 32.620 32.620 32.758 -0.138 RESID 947 (V): H 7.677 7.677 7.560 0.117 RESID 948 (G): N 109.600 109.600 105.621 3.979 RESID 948 (G): C 174.200 174.200 173.649 0.551 RESID 948 (G): CA 46.020 46.020 44.762 1.258 RESID 948 (G): H 7.853 7.853 8.227 -0.374 N HA C CA CB H RESID 884 (E): 0.448 0.276 -1.016 -0.879 0.887 0.137 RESID 885 (N): 1.367 0.282 -1.565 -2.064 0.672 0.778 RESID 886 (K): 1.254 0.191 -1.559 -2.204 0.336 0.637 RESID 887 (Q): 0.532 0.171 -1.295 -0.604 0.160 0.564 RESID 888 (V): -0.562 0.177 -0.623 -1.281 0.669 -0.126 RESID 889 (E): 0.857 0.019 -0.120 -0.053 0.059 -0.569 RESID 890 (E): 0.359 0.148 -0.798 0.018 0.357 -0.044 RESID 891 (I): -1.082 -0.232 -0.494 1.160 0.134 -0.382 RESID 892 (L): -3.003 0.135 1.765 -0.341 0.175 -0.306 RESID 893 (R): 1.194 0.039 0.614 0.039 0.142 0.238 RESID 894 (L): 0.836 0.040 -0.156 0.286 0.894 0.279 RESID 895 (E): -1.215 0.007 0.871 0.270 0.126 0.288 RESID 896 (K): 0.955 ----- -0.993 -0.594 -0.837 -0.039 RESID 897 (E): 1.179 0.087 0.634 0.608 -0.552 -0.467 RESID 898 (I): -0.696 -0.175 0.009 2.221 -0.018 -0.229 RESID 899 (E): 0.380 0.054 0.522 0.215 0.290 -0.067 RESID 900 (D): -1.144 0.053 1.006 0.523 0.203 0.452 RESID 901 (L): 2.299 0.048 0.747 0.488 2.609 0.661 RESID 902 (Q): 2.366 0.136 0.385 0.068 -0.633 0.596 RESID 903 (R): 0.844 0.078 0.898 0.630 0.271 -0.212 RESID 904 (M): 0.466 0.076 -0.392 -0.832 -0.181 0.070 RESID 905 (K): 1.478 0.456 0.524 -0.793 0.120 0.029 RESID 906 (E): 0.457 -0.027 -0.072 -0.170 0.123 -0.300 RESID 907 (R): 0.357 0.112 0.707 -0.047 -0.097 -0.251 RESID 908 (Q): 0.698 0.222 -0.117 0.431 1.031 0.096 RESID 909 (E): 0.823 -0.027 0.741 0.966 0.213 0.308 RESID 910 (L): -1.515 0.142 1.554 0.668 -0.366 -0.113 RESID 911 (S): 0.929 0.163 0.382 -0.078 0.055 -0.089 RESID 912 (L): 2.999 0.157 0.693 0.014 -0.195 0.698 RESID 913 (T): 3.358 0.125 -0.109 -0.533 0.153 0.306 RESID 914 (E): 0.812 0.034 -0.085 0.516 0.068 0.340 RESID 915 (A): -120.717 0.161 1.173 0.242 -0.456 -0.146 RESID 916 (S): 0.297 0.039 0.090 0.511 -0.321 -0.063 RESID 917 (L): 1.640 0.194 1.618 0.323 -0.038 0.177 RESID 918 (Q): 0.075 0.156 0.508 -0.339 -0.216 0.416 RESID 919 (K): 0.739 -0.152 -1.661 1.969 0.467 0.512 RESID 920 (L): -1.125 0.210 0.579 -0.395 0.373 -0.196 RESID 921 (Q): -0.568 0.137 0.967 0.713 0.123 0.120 RESID 922 (L): 1.223 0.040 -0.178 0.213 2.060 0.224 RESID 923 (E): 0.625 0.001 0.945 0.628 0.077 0.653 RESID 924 (D): 0.466 0.095 0.438 0.305 0.350 0.230 RESID 925 (K): 1.505 0.160 -0.278 -0.923 -1.063 0.305 RESID 926 (V): 0.655 -0.133 -0.419 0.903 -0.054 0.167 RESID 927 (E): -2.040 0.143 0.751 0.322 0.146 -0.819 RESID 928 (E): 1.562 -0.003 0.479 0.423 0.310 0.169 RESID 929 (L): 0.410 -0.112 0.319 0.721 2.368 0.368 RESID 930 (L): 1.202 0.071 1.439 -0.132 0.272 0.294 RESID 931 (S): -0.316 0.230 0.921 -0.251 -0.235 -0.336 RESID 932 (K): 0.323 0.081 -0.161 -0.168 0.399 0.205 RESID 933 (N): 0.232 -0.012 -0.804 1.064 0.415 0.255 RESID 934 (Y): -1.932 0.101 0.425 -0.559 -0.426 -0.175 RESID 935 (H): 0.449 0.183 0.742 -0.391 -0.190 -0.096 RESID 936 (L): -0.022 0.038 -0.081 0.150 2.028 -0.248 RESID 937 (E): -0.248 0.091 1.038 0.437 0.093 0.140 RESID 938 (N): 1.153 0.050 -0.055 0.263 0.243 -0.082 RESID 939 (E): 3.212 0.425 -0.604 -0.862 0.245 0.376 RESID 940 (V): 2.825 -0.336 -0.191 1.482 0.582 0.324 RESID 941 (A): -3.006 0.051 1.104 0.099 0.046 -0.732 RESID 942 (R): 0.119 -0.074 0.526 0.217 0.511 0.006 RESID 943 (L): 0.664 -0.037 0.395 0.548 2.148 0.613 RESID 944 (K): -1.116 -0.086 0.624 0.726 0.337 0.366 RESID 945 (K): -2.421 0.085 -0.108 -0.776 -0.015 -0.588 RESID 946 (L): 0.282 0.156 0.186 0.027 0.871 0.180 RESID 947 (V): -3.055 0.285 -0.349 -1.620 -0.138 0.117 RESID 948 (G): 3.979 ----- 0.551 1.258 ----- -0.374 DATA CS_STAT_INFO N RMS: 15.048 ppm Count: 65 Average Difference: 1.460 +/- 15.094 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 65 Average Difference: -0.085 +/- 0.137 ppm DATA CS_STAT_INFO C RMS: 0.796 ppm Count: 66 Average Difference: -0.190 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 66 Average Difference: -0.065 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.741 ppm Count: 65 Average Difference: -0.282 +/- 0.690 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 65 Average Difference: -0.087 +/- 0.359 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 883 (H): C 175.500 175.500 176.460 -0.960 RESID 883 (H): CA 56.720 56.720 57.404 -0.684 RESID 883 (H): CB 30.040 30.040 29.675 0.365 RESID 884 (E): N 121.300 121.300 121.145 0.155 RESID 884 (E): HA 4.223 4.223 3.827 0.396 RESID 884 (E): C 176.600 176.600 178.014 -1.414 RESID 884 (E): CA 57.510 57.510 58.814 -1.304 RESID 884 (E): CB 30.050 30.050 29.052 0.998 RESID 884 (E): H 8.428 8.428 8.290 0.138 RESID 885 (N): N 119.500 119.500 117.990 1.510 RESID 885 (N): HA 4.690 4.690 4.370 0.320 RESID 885 (N): C 175.900 175.900 177.302 -1.402 RESID 885 (N): CA 53.760 53.760 55.802 -2.042 RESID 885 (N): CB 38.730 38.730 37.912 0.818 RESID 885 (N): H 8.474 8.474 7.930 0.544 RESID 886 (K): N 121.700 121.700 119.875 1.825 RESID 886 (K): HA 4.230 4.230 4.021 0.209 RESID 886 (K): C 177.700 177.700 178.779 -1.079 RESID 886 (K): CA 57.740 57.740 59.640 -1.900 RESID 886 (K): CB 32.560 32.560 31.792 0.768 RESID 886 (K): H 8.311 8.311 7.870 0.441 RESID 887 (Q): N 119.600 119.600 119.854 -0.254 RESID 887 (Q): HA 4.239 4.239 4.270 -0.031 RESID 887 (Q): C 177.200 177.200 178.585 -1.385 RESID 887 (Q): CA 58.230 58.230 58.639 -0.409 RESID 887 (Q): CB 28.910 28.910 28.844 0.066 RESID 887 (Q): H 8.247 8.247 7.758 0.489 RESID 888 (V): N 119.100 119.100 119.098 0.002 RESID 888 (V): HA 3.782 3.782 3.662 0.120 RESID 888 (V): C 177.600 177.600 178.355 -0.755 RESID 888 (V): CA 65.320 65.320 66.251 -0.931 RESID 888 (V): CB 31.990 31.990 31.187 0.803 RESID 888 (V): H 7.843 7.843 7.863 -0.020 RESID 889 (E): N 120.400 120.400 120.016 0.384 RESID 889 (E): HA 3.978 3.978 3.989 -0.011 RESID 889 (E): C 178.900 178.900 178.952 -0.052 RESID 889 (E): CA 59.640 59.640 60.034 -0.394 RESID 889 (E): CB 29.470 29.470 29.552 -0.082 RESID 889 (E): H 8.090 8.090 8.793 -0.703 RESID 890 (E): N 120.700 120.700 119.185 1.515 RESID 890 (E): HA 4.264 4.264 4.063 0.201 RESID 890 (E): C 178.200 178.200 178.954 -0.754 RESID 890 (E): CA 59.120 59.120 58.987 0.133 RESID 890 (E): CB 29.670 29.670 29.380 0.290 RESID 890 (E): H 8.133 8.133 8.168 -0.035 RESID 891 (I): N 119.400 119.400 121.321 -1.921 RESID 891 (I): HA 3.551 3.551 3.769 -0.218 RESID 891 (I): C 177.400 177.400 177.535 -0.135 RESID 891 (I): CA 65.820 65.820 63.883 1.937 RESID 891 (I): CB 37.900 37.900 38.105 -0.205 RESID 891 (I): H 7.799 7.799 7.665 0.134 RESID 892 (L): N 118.400 118.400 119.948 -1.548 RESID 892 (L): HA 4.108 4.108 3.822 0.286 RESID 892 (L): C 180.100 180.100 178.959 1.141 RESID 892 (L): CA 58.070 58.070 58.335 -0.265 RESID 892 (L): CB 41.690 41.690 41.412 0.278 RESID 892 (L): H 7.814 7.814 7.799 0.015 RESID 893 (R): N 119.900 119.900 118.938 0.962 RESID 893 (R): HA 4.029 4.029 4.005 0.024 RESID 893 (R): C 179.500 179.500 178.944 0.556 RESID 893 (R): CA 59.790 59.790 59.502 0.289 RESID 893 (R): CB 30.140 30.140 30.009 0.132 RESID 893 (R): H 7.918 7.918 7.621 0.297 RESID 894 (L): N 121.300 121.300 120.173 1.127 RESID 894 (L): HA 4.075 4.075 4.063 0.012 RESID 894 (L): C 179.200 179.200 179.085 0.115 RESID 894 (L): CA 58.130 58.130 57.749 0.381 RESID 894 (L): CB 42.510 42.510 41.684 0.826 RESID 894 (L): H 8.236 8.236 7.833 0.403 RESID 895 (E): N 118.200 118.200 119.746 -1.546 RESID 895 (E): HA 3.962 3.962 3.930 0.032 RESID 895 (E): C 180.100 180.100 179.229 0.871 RESID 895 (E): CA 60.270 60.270 59.971 0.299 RESID 895 (E): CB 29.500 29.500 29.184 0.316 RESID 895 (E): H 8.780 8.780 8.050 0.730 RESID 896 (K): N 120.600 120.600 119.312 1.288 RESID 896 (K): C 178.300 178.300 179.031 -0.731 RESID 896 (K): CA 58.980 58.980 59.789 -0.809 RESID 896 (K): CB 31.840 31.840 32.481 -0.641 RESID 896 (K): H 7.884 7.884 7.757 0.127 RESID 897 (E): N 121.100 121.100 120.465 0.635 RESID 897 (E): HA 4.155 4.155 4.088 0.067 RESID 897 (E): C 179.800 179.800 178.974 0.826 RESID 897 (E): CA 59.870 59.870 59.205 0.665 RESID 897 (E): CB 29.230 29.230 29.845 -0.615 RESID 897 (E): H 7.913 7.913 7.752 0.161 RESID 898 (I): N 120.000 120.000 120.241 -0.241 RESID 898 (I): HA 3.535 3.535 3.722 -0.187 RESID 898 (I): C 177.300 177.300 178.013 -0.713 RESID 898 (I): CA 66.300 66.300 64.912 1.388 RESID 898 (I): CB 38.130 38.130 37.225 0.905 RESID 898 (I): H 8.274 8.274 8.651 -0.377 RESID 899 (E): N 120.400 120.400 120.854 -0.454 RESID 899 (E): HA 4.024 4.024 3.913 0.111 RESID 899 (E): C 179.400 179.400 178.583 0.817 RESID 899 (E): CA 59.890 59.890 59.858 0.032 RESID 899 (E): CB 29.530 29.530 29.502 0.028 RESID 899 (E): H 7.891 7.891 8.604 -0.713 RESID 900 (D): N 119.600 119.600 120.328 -0.728 RESID 900 (D): HA 4.464 4.464 4.393 0.071 RESID 900 (D): C 179.800 179.800 178.977 0.823 RESID 900 (D): CA 57.710 57.710 57.175 0.535 RESID 900 (D): CB 40.560 40.560 40.428 0.132 RESID 900 (D): H 8.231 8.231 7.826 0.405 RESID 901 (L): N 122.200 122.200 120.342 1.858 RESID 901 (L): HA 4.122 4.122 3.891 0.231 RESID 901 (L): C 179.900 179.900 178.968 0.932 RESID 901 (L): CA 58.370 58.370 58.008 0.362 RESID 901 (L): CB 43.750 43.750 41.707 2.043 RESID 901 (L): H 8.470 8.470 7.952 0.518 RESID 902 (Q): N 121.000 121.000 118.873 2.127 RESID 902 (Q): HA 4.093 4.093 3.916 0.177 RESID 902 (Q): C 179.100 179.100 178.734 0.366 RESID 902 (Q): CA 59.420 59.420 59.389 0.031 RESID 902 (Q): CB 27.800 27.800 28.375 -0.575 RESID 902 (Q): H 9.079 9.079 8.147 0.932 RESID 903 (R): N 119.900 119.900 119.677 0.223 RESID 903 (R): HA 4.200 4.200 4.130 0.070 RESID 903 (R): C 179.800 179.800 179.059 0.741 RESID 903 (R): CA 59.440 59.440 58.900 0.540 RESID 903 (R): CB 30.280 30.280 29.765 0.516 RESID 903 (R): H 8.107 8.107 7.804 0.303 RESID 904 (M): N 119.500 119.500 119.093 0.407 RESID 904 (M): HA 4.218 4.218 4.183 0.035 RESID 904 (M): C 177.800 177.800 178.480 -0.680 RESID 904 (M): CA 58.590 58.590 57.822 0.768 RESID 904 (M): CB 32.280 32.280 31.723 0.557 RESID 904 (M): H 8.005 8.005 8.044 -0.039 RESID 905 (K): N 121.900 121.900 121.068 0.832 RESID 905 (K): HA 4.369 4.369 4.046 0.323 RESID 905 (K): C 179.300 179.300 178.833 0.467 RESID 905 (K): CA 59.290 59.290 59.679 -0.389 RESID 905 (K): CB 32.420 32.420 32.406 0.014 RESID 905 (K): H 8.465 8.465 8.546 -0.081 RESID 906 (E): N 119.200 119.200 119.939 -0.739 RESID 906 (E): HA 4.152 4.152 4.026 0.126 RESID 906 (E): C 179.400 179.400 179.106 0.294 RESID 906 (E): CA 59.360 59.360 59.295 0.064 RESID 906 (E): CB 29.620 29.620 29.610 0.010 RESID 906 (E): H 8.013 8.013 8.453 -0.440 RESID 907 (R): N 120.000 120.000 118.659 1.341 RESID 907 (R): HA 4.161 4.161 4.055 0.106 RESID 907 (R): C 179.800 179.800 179.058 0.742 RESID 907 (R): CA 59.470 59.470 58.928 0.542 RESID 907 (R): CB 30.060 30.060 29.838 0.222 RESID 907 (R): H 7.946 7.946 8.417 -0.471 RESID 908 (Q): N 119.300 119.300 119.089 0.211 RESID 908 (Q): HA 4.269 4.269 3.986 0.283 RESID 908 (Q): C 178.400 178.400 178.390 0.010 RESID 908 (Q): CA 59.410 59.410 59.496 -0.086 RESID 908 (Q): CB 29.460 29.460 28.636 0.824 RESID 908 (Q): H 8.639 8.639 8.326 0.313 RESID 909 (E): N 120.300 120.300 120.587 -0.287 RESID 909 (E): HA 4.020 4.020 4.047 -0.027 RESID 909 (E): C 179.700 179.700 179.270 0.430 RESID 909 (E): CA 59.910 59.910 59.371 0.539 RESID 909 (E): CB 29.390 29.390 29.555 -0.165 RESID 909 (E): H 8.346 8.346 8.016 0.330 RESID 910 (L): N 121.100 121.100 120.074 1.026 RESID 910 (L): HA 4.231 4.231 4.011 0.220 RESID 910 (L): C 180.100 180.100 178.947 1.153 RESID 910 (L): CA 58.370 58.370 57.955 0.415 RESID 910 (L): CB 41.490 41.490 41.842 -0.352 RESID 910 (L): H 7.825 7.825 8.199 -0.374 RESID 911 (S): N 116.500 116.500 115.073 1.427 RESID 911 (S): HA 4.322 4.322 4.151 0.171 RESID 911 (S): C 177.300 177.300 176.700 0.600 RESID 911 (S): CA 62.340 62.340 61.805 0.535 RESID 911 (S): CB 62.990 62.990 63.046 -0.056 RESID 911 (S): H 8.142 8.142 8.040 0.102 RESID 912 (L): N 125.300 125.300 122.051 3.249 RESID 912 (L): HA 4.213 4.213 3.975 0.238 RESID 912 (L): C 179.500 179.500 178.973 0.527 RESID 912 (L): CA 58.390 58.390 58.171 0.219 RESID 912 (L): CB 41.620 41.620 41.813 -0.193 RESID 912 (L): H 8.651 8.651 8.086 0.565 RESID 913 (T): N 120.000 120.000 116.039 3.961 RESID 913 (T): HA 3.983 3.983 3.925 0.058 RESID 913 (T): C 176.800 176.800 177.106 -0.306 RESID 913 (T): CA 67.130 67.130 67.357 -0.227 RESID 913 (T): CB 68.680 68.680 68.394 0.286 RESID 913 (T): H 8.419 8.419 7.957 0.462 RESID 914 (E): N 122.200 122.200 121.419 0.781 RESID 914 (E): HA 4.058 4.058 4.063 -0.005 RESID 914 (E): C 178.800 178.800 178.829 -0.029 RESID 914 (E): CA 59.820 59.820 59.289 0.531 RESID 914 (E): CB 29.600 29.600 29.458 0.142 RESID 914 (E): H 8.189 8.189 7.931 0.258 RESID 915 (A): N 1.501 1.501 122.852 -121.351 RESID 915 (A): HA 4.217 4.217 4.040 0.177 RESID 915 (A): C 180.700 180.700 179.625 1.075 RESID 915 (A): CA 55.200 55.200 55.158 0.042 RESID 915 (A): CB 17.900 17.900 18.351 -0.451 RESID 915 (A): H 8.315 8.315 8.540 -0.225 RESID 916 (S): N 115.000 115.000 115.353 -0.353 RESID 916 (S): HA 4.233 4.233 4.161 0.072 RESID 916 (S): C 176.700 176.700 176.839 -0.139 RESID 916 (S): CA 62.080 62.080 62.447 -0.367 RESID 916 (S): CB 62.710 62.710 62.902 -0.192 RESID 916 (S): H 8.238 8.238 8.402 -0.164 RESID 917 (L): N 123.500 123.500 122.284 1.216 RESID 917 (L): HA 4.113 4.113 3.937 0.176 RESID 917 (L): C 180.000 180.000 178.442 1.558 RESID 917 (L): CA 58.180 58.180 57.923 0.257 RESID 917 (L): CB 41.640 41.640 41.655 -0.015 RESID 917 (L): H 7.880 7.880 7.790 0.090 RESID 918 (Q): N 119.000 119.000 119.039 -0.039 RESID 918 (Q): HA 4.100 4.100 3.952 0.148 RESID 918 (Q): C 178.900 178.900 178.422 0.478 RESID 918 (Q): CA 58.910 58.910 59.284 -0.374 RESID 918 (Q): CB 28.290 28.290 28.564 -0.274 RESID 918 (Q): H 8.201 8.201 7.803 0.398 RESID 919 (K): N 120.300 120.300 119.517 0.783 RESID 919 (K): HA 3.883 3.883 4.039 -0.156 RESID 919 (K): C 177.600 177.600 179.252 -1.652 RESID 919 (K): CA 60.600 60.600 58.553 2.047 RESID 919 (K): CB 32.380 32.380 31.941 0.440 RESID 919 (K): H 8.191 8.191 7.870 0.321 RESID 920 (L): N 119.100 119.100 120.157 -1.057 RESID 920 (L): HA 4.183 4.183 3.921 0.262 RESID 920 (L): C 179.500 179.500 178.844 0.656 RESID 920 (L): CA 58.270 58.270 58.533 -0.263 RESID 920 (L): CB 41.850 41.850 41.605 0.245 RESID 920 (L): H 7.738 7.738 8.184 -0.446 RESID 921 (Q): N 117.500 117.500 117.976 -0.476 RESID 921 (Q): HA 4.170 4.170 4.048 0.122 RESID 921 (Q): C 180.000 180.000 178.951 1.049 RESID 921 (Q): CA 59.100 59.100 58.354 0.746 RESID 921 (Q): CB 28.470 28.470 28.276 0.194 RESID 921 (Q): H 7.828 7.828 7.745 0.083 RESID 922 (L): N 121.500 121.500 120.439 1.061 RESID 922 (L): HA 3.964 3.964 3.970 -0.006 RESID 922 (L): C 178.700 178.700 178.959 -0.259 RESID 922 (L): CA 58.160 58.160 58.209 -0.049 RESID 922 (L): CB 43.590 43.590 41.542 2.048 RESID 922 (L): H 8.078 8.078 7.796 0.282 RESID 923 (E): N 120.400 120.400 119.853 0.547 RESID 923 (E): HA 3.896 3.896 3.894 0.002 RESID 923 (E): C 180.100 180.100 179.151 0.949 RESID 923 (E): CA 60.440 60.440 59.801 0.639 RESID 923 (E): CB 29.270 29.270 29.138 0.132 RESID 923 (E): H 8.738 8.738 8.094 0.644 RESID 924 (D): N 120.100 120.100 120.075 0.025 RESID 924 (D): HA 4.470 4.470 4.446 0.024 RESID 924 (D): C 178.800 178.800 178.792 0.008 RESID 924 (D): CA 57.490 57.490 56.991 0.499 RESID 924 (D): CB 40.490 40.490 40.257 0.233 RESID 924 (D): H 8.102 8.102 7.939 0.163 RESID 925 (K): N 122.500 122.500 120.675 1.825 RESID 925 (K): HA 4.220 4.220 4.075 0.145 RESID 925 (K): C 178.700 178.700 179.193 -0.493 RESID 925 (K): CA 58.620 58.620 59.631 -1.011 RESID 925 (K): CB 31.550 31.550 32.660 -1.110 RESID 925 (K): H 7.825 7.825 7.537 0.288 RESID 926 (V): N 120.000 120.000 119.812 0.188 RESID 926 (V): HA 3.436 3.436 3.575 -0.139 RESID 926 (V): C 177.300 177.300 177.595 -0.295 RESID 926 (V): CA 67.820 67.820 66.931 0.889 RESID 926 (V): CB 31.700 31.700 31.654 0.046 RESID 926 (V): H 8.578 8.578 8.413 0.165 RESID 927 (E): N 118.000 118.000 120.480 -2.480 RESID 927 (E): HA 4.111 4.111 3.911 0.200 RESID 927 (E): C 179.600 179.600 178.867 0.733 RESID 927 (E): CA 59.940 59.940 60.267 -0.327 RESID 927 (E): CB 29.270 29.270 29.466 -0.196 RESID 927 (E): H 7.848 7.848 8.669 -0.821 RESID 928 (E): N 120.900 120.900 119.481 1.419 RESID 928 (E): HA 4.112 4.112 4.055 0.057 RESID 928 (E): C 179.700 179.700 179.253 0.447 RESID 928 (E): CA 59.490 59.490 59.015 0.475 RESID 928 (E): CB 29.820 29.820 29.675 0.145 RESID 928 (E): H 8.139 8.139 8.064 0.075 RESID 929 (L): N 120.600 120.600 121.622 -1.022 RESID 929 (L): HA 4.025 4.025 4.110 -0.085 RESID 929 (L): C 179.600 179.600 178.460 1.140 RESID 929 (L): CA 58.060 58.060 57.872 0.188 RESID 929 (L): CB 43.360 43.360 41.883 1.477 RESID 929 (L): H 8.557 8.557 8.196 0.361 RESID 930 (L): N 122.000 122.000 119.601 2.399 RESID 930 (L): HA 4.067 4.067 3.900 0.167 RESID 930 (L): C 180.000 180.000 178.633 1.367 RESID 930 (L): CA 58.290 58.290 58.767 -0.477 RESID 930 (L): CB 42.090 42.090 41.514 0.576 RESID 930 (L): H 9.107 9.107 8.737 0.370 RESID 931 (S): N 114.800 114.800 114.613 0.187 RESID 931 (S): HA 4.346 4.346 4.260 0.086 RESID 931 (S): C 177.700 177.700 176.923 0.777 RESID 931 (S): CA 61.790 61.790 62.385 -0.595 RESID 931 (S): CB 62.830 62.830 63.054 -0.224 RESID 931 (S): H 7.883 7.883 8.174 -0.291 RESID 932 (K): N 122.200 122.200 121.460 0.740 RESID 932 (K): HA 4.220 4.220 4.047 0.173 RESID 932 (K): C 178.800 178.800 179.024 -0.224 RESID 932 (K): CA 59.780 59.780 59.777 0.003 RESID 932 (K): CB 32.780 32.780 32.418 0.362 RESID 932 (K): H 8.202 8.202 8.247 -0.045 RESID 933 (N): N 119.500 119.500 118.610 0.890 RESID 933 (N): HA 4.401 4.401 4.504 -0.103 RESID 933 (N): C 176.800 176.800 177.312 -0.512 RESID 933 (N): CA 57.330 57.330 55.840 1.490 RESID 933 (N): CB 39.010 39.010 38.423 0.587 RESID 933 (N): H 8.777 8.777 8.554 0.223 RESID 934 (Y): N 120.300 120.300 121.711 -1.411 RESID 934 (Y): HA 4.372 4.372 4.204 0.168 RESID 934 (Y): C 178.200 178.200 177.991 0.209 RESID 934 (Y): CA 60.840 60.840 61.802 -0.962 RESID 934 (Y): CB 37.930 37.930 38.153 -0.223 RESID 934 (Y): H 8.236 8.236 8.745 -0.509 RESID 935 (H): N 118.000 118.000 118.286 -0.286 RESID 935 (H): HA 4.353 4.353 4.096 0.257 RESID 935 (H): C 178.600 178.600 177.713 0.887 RESID 935 (H): CA 59.910 59.910 60.764 -0.854 RESID 935 (H): CB 29.790 29.790 29.657 0.133 RESID 935 (H): H 7.817 7.817 8.107 -0.290 RESID 936 (L): N 120.500 120.500 120.533 -0.033 RESID 936 (L): HA 4.123 4.123 3.975 0.148 RESID 936 (L): C 178.900 178.900 179.031 -0.131 RESID 936 (L): CA 58.220 58.220 57.964 0.256 RESID 936 (L): CB 43.640 43.640 41.706 1.934 RESID 936 (L): H 8.522 8.522 8.548 -0.026 RESID 937 (E): N 119.600 119.600 119.463 0.137 RESID 937 (E): HA 3.911 3.911 3.859 0.052 RESID 937 (E): C 180.300 180.300 179.119 1.181 RESID 937 (E): CA 60.280 60.280 60.125 0.155 RESID 937 (E): CB 29.270 29.270 29.415 -0.145 RESID 937 (E): H 8.856 8.856 8.789 0.067 RESID 938 (N): N 118.900 118.900 118.485 0.415 RESID 938 (N): HA 4.434 4.434 4.286 0.148 RESID 938 (N): C 177.900 177.900 177.896 0.004 RESID 938 (N): CA 56.100 56.100 56.207 -0.107 RESID 938 (N): CB 38.010 38.010 38.234 -0.224 RESID 938 (N): H 7.735 7.735 8.041 -0.306 RESID 939 (E): N 123.800 123.800 120.956 2.844 RESID 939 (E): HA 4.442 4.442 4.010 0.432 RESID 939 (E): C 178.400 178.400 179.037 -0.637 RESID 939 (E): CA 58.710 58.710 59.373 -0.663 RESID 939 (E): CB 30.130 30.130 29.838 0.292 RESID 939 (E): H 8.098 8.098 7.769 0.329 RESID 940 (V): N 120.000 120.000 119.724 0.276 RESID 940 (V): HA 3.400 3.400 3.707 -0.307 RESID 940 (V): C 177.400 177.400 178.129 -0.729 RESID 940 (V): CA 67.720 67.720 66.253 1.467 RESID 940 (V): CB 31.630 31.630 31.086 0.544 RESID 940 (V): H 8.669 8.669 8.431 0.238 RESID 941 (A): N 119.800 119.800 122.289 -2.489 RESID 941 (A): HA 4.014 4.014 3.920 0.094 RESID 941 (A): C 180.500 180.500 179.017 1.483 RESID 941 (A): CA 55.400 55.400 55.377 0.023 RESID 941 (A): CB 18.030 18.030 18.150 -0.120 RESID 941 (A): H 7.725 7.725 8.653 -0.928 RESID 942 (R): N 119.400 119.400 119.169 0.231 RESID 942 (R): HA 3.965 3.965 4.040 -0.075 RESID 942 (R): C 179.300 179.300 178.762 0.538 RESID 942 (R): CA 59.520 59.520 59.191 0.329 RESID 942 (R): CB 30.740 30.740 30.157 0.583 RESID 942 (R): H 7.904 7.904 7.590 0.314 RESID 943 (L): N 120.100 120.100 119.234 0.866 RESID 943 (L): HA 3.972 3.972 4.026 -0.054 RESID 943 (L): C 179.300 179.300 178.710 0.590 RESID 943 (L): CA 58.080 58.080 57.215 0.865 RESID 943 (L): CB 43.940 43.940 41.773 2.167 RESID 943 (L): H 8.417 8.417 7.663 0.754 RESID 944 (K): N 118.700 118.700 119.944 -1.244 RESID 944 (K): HA 3.824 3.824 3.903 -0.079 RESID 944 (K): C 179.500 179.500 178.567 0.933 RESID 944 (K): CA 60.800 60.800 59.399 1.401 RESID 944 (K): CB 32.460 32.460 32.021 0.439 RESID 944 (K): H 8.955 8.955 8.433 0.522 RESID 945 (K): N 117.000 117.000 118.480 -1.480 RESID 945 (K): HA 4.164 4.164 4.118 0.046 RESID 945 (K): C 179.000 179.000 179.539 -0.539 RESID 945 (K): CA 58.670 58.670 59.100 -0.430 RESID 945 (K): CB 32.270 32.270 32.272 -0.002 RESID 945 (K): H 7.291 7.291 7.697 -0.406 RESID 946 (L): N 118.700 118.700 119.878 -1.178 RESID 946 (L): HA 4.203 4.203 4.007 0.196 RESID 946 (L): C 179.000 179.000 178.312 0.688 RESID 946 (L): CA 57.120 57.120 57.352 -0.232 RESID 946 (L): CB 42.680 42.680 41.691 0.989 RESID 946 (L): H 7.441 7.441 7.601 -0.160 RESID 947 (V): N 113.800 113.800 116.702 -2.902 RESID 947 (V): HA 4.148 4.148 4.131 0.017 RESID 947 (V): C 176.600 176.600 176.556 0.044 RESID 947 (V): CA 62.750 62.750 62.955 -0.205 RESID 947 (V): CB 32.620 32.620 32.377 0.242 RESID 947 (V): H 7.677 7.677 7.479 0.198 RESID 948 (G): N 109.600 109.600 107.555 2.045 RESID 948 (G): C 174.200 174.200 172.665 1.535 RESID 948 (G): CA 46.020 46.020 45.041 0.979 RESID 948 (G): H 7.853 7.853 7.947 -0.094 N HA C CA CB H RESID 884 (E): 0.155 0.396 -1.414 -1.304 0.998 0.138 RESID 885 (N): 1.510 0.320 -1.402 -2.042 0.818 0.544 RESID 886 (K): 1.825 0.209 -1.079 -1.900 0.768 0.441 RESID 887 (Q): -0.254 -0.031 -1.385 -0.409 0.066 0.489 RESID 888 (V): 0.002 0.120 -0.755 -0.931 0.803 -0.020 RESID 889 (E): 0.384 -0.011 -0.052 -0.394 -0.082 -0.703 RESID 890 (E): 1.515 0.201 -0.754 0.133 0.290 -0.035 RESID 891 (I): -1.921 -0.218 -0.135 1.937 -0.205 0.134 RESID 892 (L): -1.548 0.286 1.141 -0.265 0.278 0.015 RESID 893 (R): 0.962 0.024 0.556 0.289 0.132 0.297 RESID 894 (L): 1.127 0.012 0.115 0.381 0.826 0.403 RESID 895 (E): -1.546 0.032 0.871 0.299 0.316 0.730 RESID 896 (K): 1.288 ----- -0.731 -0.809 -0.641 0.127 RESID 897 (E): 0.635 0.067 0.826 0.665 -0.615 0.161 RESID 898 (I): -0.241 -0.187 -0.713 1.388 0.905 -0.377 RESID 899 (E): -0.454 0.111 0.817 0.032 0.028 -0.713 RESID 900 (D): -0.728 0.071 0.823 0.535 0.132 0.405 RESID 901 (L): 1.858 0.231 0.932 0.362 2.043 0.518 RESID 902 (Q): 2.127 0.177 0.366 0.031 -0.575 0.932 RESID 903 (R): 0.223 0.070 0.741 0.540 0.516 0.303 RESID 904 (M): 0.407 0.035 -0.680 0.768 0.557 -0.039 RESID 905 (K): 0.832 0.323 0.467 -0.389 0.014 -0.081 RESID 906 (E): -0.739 0.126 0.294 0.064 0.010 -0.440 RESID 907 (R): 1.341 0.106 0.742 0.542 0.222 -0.471 RESID 908 (Q): 0.211 0.283 0.010 -0.086 0.824 0.313 RESID 909 (E): -0.287 -0.027 0.430 0.539 -0.165 0.330 RESID 910 (L): 1.026 0.220 1.153 0.415 -0.352 -0.374 RESID 911 (S): 1.427 0.171 0.600 0.535 -0.056 0.102 RESID 912 (L): 3.249 0.238 0.527 0.219 -0.193 0.565 RESID 913 (T): 3.961 0.058 -0.306 -0.227 0.286 0.462 RESID 914 (E): 0.781 -0.005 -0.029 0.531 0.142 0.258 RESID 915 (A): -121.351 0.177 1.075 0.042 -0.451 -0.225 RESID 916 (S): -0.353 0.072 -0.139 -0.367 -0.192 -0.164 RESID 917 (L): 1.216 0.176 1.558 0.257 -0.015 0.090 RESID 918 (Q): -0.039 0.148 0.478 -0.374 -0.274 0.398 RESID 919 (K): 0.783 -0.156 -1.652 2.047 0.440 0.321 RESID 920 (L): -1.057 0.262 0.656 -0.263 0.245 -0.446 RESID 921 (Q): -0.476 0.122 1.049 0.746 0.194 0.083 RESID 922 (L): 1.061 -0.006 -0.259 -0.049 2.048 0.282 RESID 923 (E): 0.547 0.002 0.949 0.639 0.132 0.644 RESID 924 (D): 0.025 0.024 0.008 0.499 0.233 0.163 RESID 925 (K): 1.825 0.145 -0.493 -1.011 -1.110 0.288 RESID 926 (V): 0.188 -0.139 -0.295 0.889 0.046 0.165 RESID 927 (E): -2.480 0.200 0.733 -0.327 -0.196 -0.821 RESID 928 (E): 1.419 0.057 0.447 0.475 0.145 0.075 RESID 929 (L): -1.022 -0.085 1.140 0.188 1.477 0.361 RESID 930 (L): 2.399 0.167 1.367 -0.477 0.576 0.370 RESID 931 (S): 0.187 0.086 0.777 -0.595 -0.224 -0.291 RESID 932 (K): 0.740 0.173 -0.224 0.003 0.362 -0.045 RESID 933 (N): 0.890 -0.103 -0.512 1.490 0.587 0.223 RESID 934 (Y): -1.411 0.168 0.209 -0.962 -0.223 -0.509 RESID 935 (H): -0.286 0.257 0.887 -0.854 0.133 -0.290 RESID 936 (L): -0.033 0.148 -0.131 0.256 1.934 -0.026 RESID 937 (E): 0.137 0.052 1.181 0.155 -0.145 0.067 RESID 938 (N): 0.415 0.148 0.004 -0.107 -0.224 -0.306 RESID 939 (E): 2.844 0.432 -0.637 -0.663 0.292 0.329 RESID 940 (V): 0.276 -0.307 -0.729 1.467 0.544 0.238 RESID 941 (A): -2.489 0.094 1.483 0.023 -0.120 -0.928 RESID 942 (R): 0.231 -0.075 0.538 0.329 0.583 0.314 RESID 943 (L): 0.866 -0.054 0.590 0.865 2.167 0.754 RESID 944 (K): -1.244 -0.079 0.933 1.401 0.439 0.522 RESID 945 (K): -1.480 0.046 -0.539 -0.430 -0.002 -0.406 RESID 946 (L): -1.178 0.196 0.688 -0.232 0.989 -0.160 RESID 947 (V): -2.902 0.017 0.044 -0.205 0.242 0.198 RESID 948 (G): 2.045 ----- 1.535 0.979 ----- -0.094 DATA CS_STAT_INFO N RMS: 15.114 ppm Count: 65 Average Difference: 1.547 +/- 15.152 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 65 Average Difference: -0.091 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 66 Average Difference: -0.208 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.782 ppm Count: 66 Average Difference: -0.100 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.696 ppm Count: 65 Average Difference: -0.294 +/- 0.636 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 65 Average Difference: -0.086 +/- 0.394 ppm