REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xtj_1_E DATA FIRST_RESID 132 DATA SEQUENCE ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DYFPEPVTVS WNSGALTSGV DATA SEQUENCE HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT YIcNVNHKPS NTKVDKKVEP DATA SEQUENCE KSEFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 132 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 132 A C 0.000 177.241 177.584 -0.572 0.000 1.274 132 A CA 0.000 51.616 52.037 -0.702 0.000 0.836 132 A CB 0.000 18.359 19.000 -1.069 0.000 0.831 133 S N -0.060 115.480 115.700 -0.267 0.000 2.621 133 S HA 0.692 5.162 4.470 0.001 0.000 0.302 133 S C 0.062 174.835 174.600 0.287 0.000 1.093 133 S CA -0.232 57.982 58.200 0.024 0.000 1.017 133 S CB 1.444 64.664 63.200 0.033 0.000 1.077 133 S HN 0.850 9.160 8.310 -0.000 0.000 0.517 134 T N 3.318 118.107 114.554 0.392 0.000 2.933 134 T HA 0.125 4.476 4.350 0.001 0.000 0.306 134 T C -0.034 174.846 174.700 0.301 0.000 1.045 134 T CA 0.688 63.031 62.100 0.406 0.000 1.143 134 T CB -0.152 68.859 68.868 0.238 0.000 1.003 134 T HN 0.456 8.696 8.240 -0.000 0.000 0.540 135 K N 1.406 122.011 120.400 0.341 0.000 2.569 135 K HA 0.472 4.792 4.320 0.001 0.000 0.259 135 K C -0.143 176.562 176.600 0.176 0.000 0.932 135 K CA -0.699 55.722 56.287 0.223 0.000 0.833 135 K CB 1.580 34.186 32.500 0.176 0.000 1.340 135 K HN 0.746 8.996 8.250 -0.000 0.000 0.429 136 G N 3.399 112.272 108.800 0.121 0.000 2.503 136 G HA2 0.407 4.367 3.960 0.001 0.000 0.257 136 G HA3 0.407 4.367 3.960 0.001 0.000 0.257 136 G C -2.451 172.435 174.900 -0.023 0.000 1.214 136 G CA -0.925 44.197 45.100 0.037 0.000 0.839 136 G HN 0.392 8.682 8.290 -0.000 0.000 0.559 137 P HA 0.300 4.720 4.420 -0.000 0.000 0.278 137 P C -0.386 176.848 177.300 -0.110 0.000 1.266 137 P CA -0.485 62.586 63.100 -0.049 0.000 0.807 137 P CB 1.493 33.123 31.700 -0.116 0.000 1.094 138 S N -0.383 115.218 115.700 -0.166 0.000 2.578 138 S HA 0.418 4.888 4.470 0.001 0.000 0.283 138 S C -0.235 174.021 174.600 -0.573 0.000 1.195 138 S CA -0.571 57.383 58.200 -0.409 0.000 1.050 138 S CB 0.676 63.551 63.200 -0.541 0.000 1.012 138 S HN 0.185 8.495 8.310 -0.000 0.000 0.511 139 V N 4.164 123.713 119.914 -0.609 0.000 2.378 139 V HA 0.501 4.621 4.120 0.001 0.000 0.288 139 V C -1.135 174.667 176.094 -0.486 0.000 1.016 139 V CA -0.561 61.474 62.300 -0.441 0.000 0.840 139 V CB 0.437 32.121 31.823 -0.231 0.000 0.994 139 V HN 0.693 8.883 8.190 -0.000 0.000 0.431 140 F N 5.685 125.653 119.950 0.030 0.000 2.492 140 F HA 0.691 5.219 4.527 0.000 0.000 0.327 140 F C -2.234 173.599 175.800 0.055 0.000 1.079 140 F CA -3.057 54.966 58.000 0.039 0.000 0.967 140 F CB 1.523 40.546 39.000 0.039 0.000 1.169 140 F HN 0.278 8.578 8.300 -0.000 0.000 0.472 141 P HA 0.292 4.712 4.420 -0.000 0.000 0.279 141 P C -0.782 176.626 177.300 0.180 0.000 1.239 141 P CA -0.254 62.963 63.100 0.195 0.000 0.789 141 P CB 0.837 32.635 31.700 0.163 0.000 0.933 142 L N 2.093 123.422 121.223 0.178 0.000 2.353 142 L HA 0.448 4.788 4.340 0.001 0.000 0.269 142 L C 0.679 177.617 176.870 0.114 0.000 1.085 142 L CA -0.805 54.116 54.840 0.135 0.000 0.938 142 L CB 0.251 42.392 42.059 0.138 0.000 1.312 142 L HN 0.386 8.616 8.230 -0.000 0.000 0.429 143 A N 5.308 128.185 122.820 0.095 0.000 2.477 143 A HA 0.463 4.783 4.320 0.001 0.000 0.246 143 A C -2.064 175.555 177.584 0.057 0.000 1.078 143 A CA -0.879 51.208 52.037 0.083 0.000 0.770 143 A CB -0.353 18.692 19.000 0.075 0.000 1.011 143 A HN 0.366 8.516 8.150 -0.000 0.000 0.494 144 P HA 0.309 4.729 4.420 -0.000 0.000 0.272 144 P C -0.028 177.292 177.300 0.033 0.000 1.223 144 P CA 0.191 63.307 63.100 0.027 0.000 0.784 144 P CB 1.239 32.952 31.700 0.022 0.000 0.923 145 S N -0.339 115.375 115.700 0.023 0.000 3.047 145 S HA 0.228 4.698 4.470 0.001 0.000 0.308 145 S C 1.264 175.876 174.600 0.019 0.000 1.245 145 S CA -0.242 57.973 58.200 0.026 0.000 1.109 145 S CB -0.281 62.936 63.200 0.027 0.000 1.417 145 S HN 0.205 8.515 8.310 -0.000 0.000 0.555 146 S N 1.322 117.034 115.700 0.020 0.000 2.377 146 S HA -0.133 4.337 4.470 0.001 0.000 0.224 146 S C 1.305 175.911 174.600 0.010 0.000 1.042 146 S CA 2.487 60.697 58.200 0.017 0.000 1.086 146 S CB -0.721 62.490 63.200 0.018 0.000 0.995 146 S HN 0.928 9.238 8.310 -0.000 0.000 0.428 147 K N -1.976 118.429 120.400 0.008 0.000 2.424 147 K HA -0.138 4.182 4.320 0.001 0.000 0.435 147 K C 1.084 177.689 176.600 0.007 0.000 0.370 147 K CA 1.330 57.623 56.287 0.009 0.000 1.929 147 K CB -1.653 30.855 32.500 0.012 0.000 0.580 147 K HN 0.409 8.659 8.250 -0.000 0.000 0.358 148 S N -0.491 115.213 115.700 0.006 0.000 2.629 148 S HA 0.339 4.809 4.470 0.001 0.000 0.236 148 S C 0.050 174.646 174.600 -0.007 0.000 1.010 148 S CA 0.062 58.263 58.200 0.001 0.000 0.981 148 S CB 0.857 64.057 63.200 0.001 0.000 0.919 148 S HN 0.237 8.547 8.310 -0.000 0.000 0.514 149 T N 2.357 116.909 114.554 -0.003 0.000 2.867 149 T HA 0.696 5.047 4.350 0.001 0.000 0.282 149 T C -0.615 174.082 174.700 -0.006 0.000 1.000 149 T CA -0.460 61.636 62.100 -0.007 0.000 1.042 149 T CB 1.524 70.390 68.868 -0.004 0.000 0.973 149 T HN 0.300 8.540 8.240 -0.000 0.000 0.465 150 S N 1.692 117.387 115.700 -0.009 0.000 2.592 150 S HA 0.607 5.077 4.470 0.001 0.000 0.275 150 S C 0.513 175.108 174.600 -0.010 0.000 1.169 150 S CA 0.350 58.546 58.200 -0.007 0.000 0.958 150 S CB 0.628 63.826 63.200 -0.004 0.000 1.095 150 S HN 1.429 9.739 8.310 -0.000 0.000 0.471 151 G N 4.053 112.848 108.800 -0.008 0.000 2.596 151 G HA2 -0.223 3.738 3.960 0.001 0.000 0.304 151 G HA3 -0.223 3.738 3.960 0.001 0.000 0.304 151 G C 0.848 175.740 174.900 -0.013 0.000 1.189 151 G CA 0.422 45.516 45.100 -0.010 0.000 0.986 151 G HN 1.955 10.245 8.290 -0.000 0.000 0.548 152 G N 0.091 108.882 108.800 -0.015 0.000 3.284 152 G HA2 0.484 4.444 3.960 0.001 0.000 0.236 152 G HA3 0.484 4.444 3.960 0.001 0.000 0.236 152 G C 0.476 175.363 174.900 -0.021 0.000 1.158 152 G CA 1.380 46.470 45.100 -0.018 0.000 0.774 152 G HN 1.162 9.452 8.290 -0.000 0.000 0.545 153 T N 0.534 115.073 114.554 -0.024 0.000 2.824 153 T HA 0.695 5.046 4.350 0.001 0.000 0.280 153 T C -0.275 174.402 174.700 -0.038 0.000 0.995 153 T CA -0.400 61.678 62.100 -0.036 0.000 1.009 153 T CB 2.293 71.138 68.868 -0.039 0.000 0.955 153 T HN 0.256 8.496 8.240 -0.000 0.000 0.452 154 A N 1.899 124.686 122.820 -0.055 0.000 2.343 154 A HA 0.838 5.158 4.320 0.001 0.000 0.316 154 A C -0.081 177.442 177.584 -0.101 0.000 1.104 154 A CA -1.002 51.001 52.037 -0.057 0.000 0.768 154 A CB 0.921 19.899 19.000 -0.037 0.000 1.213 154 A HN 1.127 9.277 8.150 -0.000 0.000 0.456 155 A N 2.065 124.838 122.820 -0.078 0.000 2.290 155 A HA 0.714 5.034 4.320 0.001 0.000 0.310 155 A C -0.266 177.262 177.584 -0.093 0.000 1.202 155 A CA -0.292 51.687 52.037 -0.097 0.000 0.837 155 A CB -0.058 18.919 19.000 -0.038 0.000 1.139 155 A HN 1.895 10.046 8.150 -0.000 0.000 0.509 156 L N 0.361 121.488 121.223 -0.160 0.000 2.341 156 L HA 1.101 5.441 4.340 0.001 0.000 0.254 156 L C 0.049 176.876 176.870 -0.071 0.000 1.040 156 L CA -0.107 54.673 54.840 -0.101 0.000 0.837 156 L CB 1.664 43.642 42.059 -0.135 0.000 1.425 156 L HN 1.145 9.375 8.230 -0.000 0.000 0.414 157 G N -1.264 107.613 108.800 0.128 0.000 2.427 157 G HA2 0.551 4.512 3.960 0.001 0.000 0.306 157 G HA3 0.551 4.512 3.960 0.001 0.000 0.306 157 G C -1.982 173.172 174.900 0.423 0.000 1.280 157 G CA -0.280 45.037 45.100 0.362 0.000 0.837 157 G HN 0.838 9.128 8.290 -0.000 0.000 0.482 158 c N -0.741 118.087 118.600 0.380 0.000 2.626 158 c HA 0.733 5.303 4.570 0.001 0.000 0.310 158 c C -0.618 173.580 174.090 0.179 0.000 1.191 158 c CA -0.536 55.919 56.329 0.210 0.000 1.517 158 c CB 1.041 43.583 42.510 0.054 0.000 2.102 158 c HN 0.755 8.985 8.230 -0.000 0.000 0.479 159 L N 3.541 124.866 121.223 0.170 0.000 2.283 159 L HA 0.565 4.905 4.340 0.001 0.000 0.281 159 L C -0.490 176.454 176.870 0.122 0.000 1.033 159 L CA 0.157 55.108 54.840 0.183 0.000 0.848 159 L CB 0.908 43.123 42.059 0.260 0.000 1.226 159 L HN 0.560 8.790 8.230 -0.000 0.000 0.429 160 V N 5.608 125.581 119.914 0.098 0.000 2.356 160 V HA 0.340 4.460 4.120 0.001 0.000 0.258 160 V C 0.343 176.542 176.094 0.175 0.000 1.065 160 V CA -0.403 61.926 62.300 0.049 0.000 0.935 160 V CB 0.250 32.070 31.823 -0.004 0.000 1.061 160 V HN 0.645 8.835 8.190 -0.000 0.000 0.484 161 K N 2.853 123.333 120.400 0.133 0.000 2.259 161 K HA 0.392 4.712 4.320 0.001 0.000 0.252 161 K C -0.712 175.995 176.600 0.178 0.000 0.936 161 K CA -0.658 55.747 56.287 0.198 0.000 0.810 161 K CB 1.248 33.910 32.500 0.271 0.000 1.143 161 K HN 0.622 8.872 8.250 -0.000 0.000 0.427 162 D N 2.085 122.569 120.400 0.139 0.000 2.746 162 D HA -0.219 4.421 4.640 0.001 0.000 0.241 162 D C -1.145 175.221 176.300 0.110 0.000 1.140 162 D CA 1.174 55.220 54.000 0.077 0.000 0.707 162 D CB -1.362 39.488 40.800 0.083 0.000 1.034 162 D HN 0.474 8.844 8.370 -0.000 0.000 0.423 163 Y N -1.458 118.860 120.300 0.031 0.000 2.598 163 Y HA 0.801 5.351 4.550 0.000 0.000 0.340 163 Y C -0.946 175.075 175.900 0.201 0.000 1.038 163 Y CA -1.729 56.341 58.100 -0.051 0.000 1.100 163 Y CB 1.592 39.816 38.460 -0.392 0.000 1.281 163 Y HN -0.031 8.249 8.280 -0.000 0.000 0.488 164 F N 3.781 123.821 119.950 0.150 0.000 2.615 164 F HA 0.685 5.212 4.527 0.000 0.000 0.312 164 F C -3.011 173.033 175.800 0.407 0.000 1.119 164 F CA -2.266 55.894 58.000 0.267 0.000 0.979 164 F CB 2.400 41.495 39.000 0.158 0.000 1.266 164 F HN 0.443 8.743 8.300 -0.000 0.000 0.444 165 P HA 0.229 4.649 4.420 -0.000 0.000 0.321 165 P C -0.912 176.327 177.300 -0.103 0.000 1.304 165 P CA -0.222 62.418 63.100 -0.765 0.000 0.759 165 P CB 0.954 32.092 31.700 -0.936 0.000 1.385 166 E N 0.058 120.029 120.200 -0.382 0.000 2.408 166 E HA 0.194 4.544 4.350 0.001 0.000 0.259 166 E C -1.767 174.758 176.600 -0.126 0.000 1.110 166 E CA -0.794 55.484 56.400 -0.204 0.000 0.929 166 E CB -0.598 28.887 29.700 -0.359 0.000 0.971 166 E HN 0.418 8.778 8.360 -0.000 0.000 0.438 167 P HA 0.357 4.777 4.420 -0.000 0.000 0.292 167 P C -1.090 176.195 177.300 -0.025 0.000 1.304 167 P CA -0.685 62.387 63.100 -0.047 0.000 0.848 167 P CB 1.288 32.946 31.700 -0.071 0.000 1.260 168 V N -0.243 119.624 119.914 -0.077 0.000 2.709 168 V HA 0.605 4.726 4.120 0.001 0.000 0.308 168 V C -0.778 175.250 176.094 -0.110 0.000 1.062 168 V CA -0.409 61.792 62.300 -0.165 0.000 0.901 168 V CB 1.885 33.429 31.823 -0.464 0.000 1.003 168 V HN 0.859 9.049 8.190 -0.000 0.000 0.425 169 T N 3.539 118.029 114.554 -0.106 0.000 2.859 169 T HA 0.815 5.165 4.350 0.001 0.000 0.281 169 T C -0.763 173.875 174.700 -0.102 0.000 1.005 169 T CA -0.690 61.361 62.100 -0.082 0.000 1.025 169 T CB 1.572 70.398 68.868 -0.070 0.000 0.977 169 T HN 0.644 8.884 8.240 -0.000 0.000 0.458 170 V N 2.857 122.720 119.914 -0.085 0.000 2.588 170 V HA 0.757 4.878 4.120 0.001 0.000 0.304 170 V C 0.026 176.048 176.094 -0.119 0.000 1.042 170 V CA -0.717 61.501 62.300 -0.136 0.000 0.877 170 V CB 1.760 33.507 31.823 -0.127 0.000 0.996 170 V HN 1.281 9.471 8.190 -0.000 0.000 0.425 171 S N 3.069 118.654 115.700 -0.192 0.000 2.671 171 S HA 0.808 5.278 4.470 0.001 0.000 0.299 171 S C -1.666 172.769 174.600 -0.276 0.000 1.116 171 S CA -0.782 57.349 58.200 -0.115 0.000 0.912 171 S CB 1.860 65.039 63.200 -0.035 0.000 1.130 171 S HN 0.503 8.813 8.310 -0.000 0.000 0.501 172 W N 0.959 122.265 121.300 0.009 0.000 2.573 172 W HA 0.531 5.191 4.660 0.000 0.000 0.326 172 W C -0.124 176.419 176.519 0.041 0.000 1.049 172 W CA -0.225 57.138 57.345 0.030 0.000 1.220 172 W CB 0.789 30.265 29.460 0.026 0.000 1.373 172 W HN 0.828 9.008 8.180 -0.000 0.000 0.507 173 N N 1.951 120.815 118.700 0.274 0.000 2.705 173 N HA -0.239 4.502 4.740 0.001 0.000 0.255 173 N C 0.248 175.816 175.510 0.096 0.000 1.008 173 N CA 1.531 54.687 53.050 0.178 0.000 0.742 173 N CB -1.728 36.884 38.487 0.207 0.000 0.906 173 N HN 0.553 8.933 8.380 -0.000 0.000 0.541 174 S N -2.501 113.228 115.700 0.048 0.000 3.419 174 S HA -0.190 4.281 4.470 0.001 0.000 0.350 174 S C 1.467 176.085 174.600 0.032 0.000 1.128 174 S CA 2.115 60.327 58.200 0.020 0.000 0.999 174 S CB -1.365 61.841 63.200 0.010 0.000 0.923 174 S HN 1.521 9.831 8.310 -0.000 0.000 0.522 175 G N -0.638 108.197 108.800 0.059 0.000 2.253 175 G HA2 -0.042 3.918 3.960 0.001 0.000 0.209 175 G HA3 -0.042 3.918 3.960 0.001 0.000 0.209 175 G C 0.607 175.547 174.900 0.067 0.000 0.997 175 G CA 0.503 45.637 45.100 0.057 0.000 0.640 175 G HN 1.616 9.906 8.290 -0.000 0.000 0.496 176 A N -0.509 122.355 122.820 0.073 0.000 2.252 176 A HA 0.657 4.977 4.320 0.001 0.000 0.207 176 A C 0.681 178.315 177.584 0.083 0.000 1.194 176 A CA 1.325 53.401 52.037 0.065 0.000 0.809 176 A CB -0.008 19.025 19.000 0.054 0.000 0.814 176 A HN 1.300 9.450 8.150 -0.000 0.000 0.482 177 L N 0.011 121.303 121.223 0.115 0.000 2.471 177 L HA 0.462 4.802 4.340 0.001 0.000 0.263 177 L C 0.655 177.580 176.870 0.092 0.000 0.985 177 L CA 0.709 55.616 54.840 0.111 0.000 0.868 177 L CB 1.366 43.533 42.059 0.180 0.000 1.203 177 L HN 0.224 8.454 8.230 -0.000 0.000 0.429 178 T N -1.111 113.462 114.554 0.031 0.000 3.010 178 T HA 0.169 4.519 4.350 0.001 0.000 0.252 178 T C 0.753 175.426 174.700 -0.046 0.000 0.963 178 T CA 0.573 62.681 62.100 0.014 0.000 0.952 178 T CB -0.033 68.848 68.868 0.022 0.000 1.182 178 T HN 0.470 8.710 8.240 -0.000 0.000 0.495 179 S N 1.062 116.729 115.700 -0.056 0.000 2.498 179 S HA 0.443 4.913 4.470 0.001 0.000 0.281 179 S C 1.582 176.087 174.600 -0.158 0.000 1.265 179 S CA 0.710 58.859 58.200 -0.085 0.000 1.071 179 S CB -0.667 62.499 63.200 -0.057 0.000 0.894 179 S HN 1.488 9.798 8.310 -0.000 0.000 0.491 180 G N 3.148 111.826 108.800 -0.203 0.000 2.159 180 G HA2 -0.224 3.736 3.960 0.001 0.000 0.256 180 G HA3 -0.224 3.736 3.960 0.001 0.000 0.256 180 G C 0.090 174.681 174.900 -0.516 0.000 0.977 180 G CA 0.097 45.000 45.100 -0.328 0.000 0.652 180 G HN 1.002 9.292 8.290 -0.000 0.000 0.531 181 V N 2.158 121.830 119.914 -0.403 0.000 2.583 181 V HA 0.512 4.632 4.120 0.001 0.000 0.287 181 V C 0.174 176.053 176.094 -0.359 0.000 1.051 181 V CA -0.459 61.635 62.300 -0.343 0.000 1.010 181 V CB 1.308 33.066 31.823 -0.108 0.000 0.988 181 V HN 0.349 8.539 8.190 -0.000 0.000 0.478 182 H N 2.061 121.071 119.070 -0.101 0.000 2.860 182 H HA 0.390 4.947 4.556 0.001 0.000 0.312 182 H C -0.234 174.962 175.328 -0.220 0.000 0.995 182 H CA -0.559 55.336 56.048 -0.255 0.000 1.311 182 H CB 1.593 31.109 29.762 -0.410 0.000 1.478 182 H HN 0.570 8.850 8.280 -0.000 0.000 0.508 183 T N 4.768 119.294 114.554 -0.045 0.000 2.744 183 T HA 0.331 4.681 4.350 0.001 0.000 0.291 183 T C 0.405 175.056 174.700 -0.083 0.000 0.957 183 T CA -0.391 61.733 62.100 0.040 0.000 1.002 183 T CB 0.257 69.177 68.868 0.087 0.000 0.919 183 T HN 0.154 8.394 8.240 -0.000 0.000 0.468 184 F N 3.227 123.246 119.950 0.114 0.000 2.378 184 F HA 0.443 4.971 4.527 0.000 0.000 0.325 184 F C -1.683 174.166 175.800 0.081 0.000 1.097 184 F CA -2.417 55.635 58.000 0.086 0.000 1.079 184 F CB 0.167 39.218 39.000 0.085 0.000 1.240 184 F HN 0.343 8.643 8.300 -0.000 0.000 0.519 185 P HA 0.198 4.618 4.420 -0.000 0.000 0.269 185 P C -0.941 176.485 177.300 0.209 0.000 1.209 185 P CA -0.343 62.866 63.100 0.182 0.000 0.776 185 P CB 0.450 32.239 31.700 0.148 0.000 0.876 186 A N 2.219 125.156 122.820 0.196 0.000 2.346 186 A HA 0.480 4.800 4.320 0.001 0.000 0.252 186 A C 0.145 177.859 177.584 0.217 0.000 1.089 186 A CA -0.202 51.978 52.037 0.239 0.000 0.797 186 A CB -0.058 19.113 19.000 0.285 0.000 1.047 186 A HN 0.472 8.622 8.150 -0.000 0.000 0.494 187 V N -0.634 119.399 119.914 0.198 0.000 2.815 187 V HA 0.749 4.870 4.120 0.001 0.000 0.314 187 V C -0.522 175.626 176.094 0.090 0.000 1.064 187 V CA -1.038 61.343 62.300 0.135 0.000 0.952 187 V CB 1.423 33.286 31.823 0.067 0.000 1.020 187 V HN 0.898 9.088 8.190 -0.000 0.000 0.439 188 L N 3.253 124.465 121.223 -0.019 0.000 2.264 188 L HA 0.558 4.898 4.340 0.001 0.000 0.289 188 L C 0.173 176.930 176.870 -0.189 0.000 1.044 188 L CA 0.364 55.031 54.840 -0.287 0.000 0.807 188 L CB 1.044 42.911 42.059 -0.321 0.000 1.192 188 L HN 0.918 9.148 8.230 -0.000 0.000 0.425 189 Q N 2.115 121.786 119.800 -0.214 0.000 2.212 189 Q HA 0.302 4.642 4.340 0.001 0.000 0.238 189 Q C 1.185 177.108 176.000 -0.128 0.000 0.955 189 Q CA -0.116 55.609 55.803 -0.129 0.000 0.906 189 Q CB 1.212 29.889 28.738 -0.101 0.000 1.215 189 Q HN 0.793 9.063 8.270 -0.000 0.000 0.478 190 S N 0.105 115.753 115.700 -0.087 0.000 2.440 190 S HA -0.200 4.270 4.470 0.001 0.000 0.240 190 S C 1.720 176.266 174.600 -0.089 0.000 1.014 190 S CA 1.454 59.608 58.200 -0.077 0.000 0.980 190 S CB -0.301 62.866 63.200 -0.055 0.000 0.775 190 S HN 0.735 9.045 8.310 -0.000 0.000 0.499 191 S N 0.586 116.227 115.700 -0.098 0.000 2.489 191 S HA 0.354 4.825 4.470 0.001 0.000 0.228 191 S C 1.705 176.220 174.600 -0.142 0.000 0.995 191 S CA 0.602 58.742 58.200 -0.100 0.000 0.934 191 S CB -0.341 62.810 63.200 -0.080 0.000 0.771 191 S HN 0.915 9.225 8.310 -0.000 0.000 0.522 192 G N 0.657 109.347 108.800 -0.184 0.000 2.175 192 G HA2 -0.196 3.764 3.960 0.001 0.000 0.244 192 G HA3 -0.196 3.764 3.960 0.001 0.000 0.244 192 G C -0.065 174.657 174.900 -0.297 0.000 0.982 192 G CA 0.196 45.147 45.100 -0.248 0.000 0.641 192 G HN 0.519 8.809 8.290 -0.000 0.000 0.527 193 L N -0.169 120.910 121.223 -0.240 0.000 2.375 193 L HA 0.696 5.037 4.340 0.001 0.000 0.268 193 L C 0.489 177.156 176.870 -0.339 0.000 1.058 193 L CA -1.402 53.325 54.840 -0.189 0.000 0.803 193 L CB 0.805 42.814 42.059 -0.084 0.000 1.212 193 L HN 0.057 8.287 8.230 -0.000 0.000 0.451 194 Y N 0.094 120.173 120.300 -0.368 0.000 2.335 194 Y HA 0.422 4.972 4.550 0.000 0.000 0.323 194 Y C 0.476 176.093 175.900 -0.470 0.000 1.224 194 Y CA -0.087 57.693 58.100 -0.532 0.000 1.241 194 Y CB 1.877 39.788 38.460 -0.914 0.000 1.235 194 Y HN 0.464 8.744 8.280 -0.000 0.000 0.492 195 S N 3.121 118.836 115.700 0.025 0.000 2.614 195 S HA 0.704 5.175 4.470 0.001 0.000 0.275 195 S C -1.844 172.898 174.600 0.237 0.000 1.161 195 S CA -0.676 57.625 58.200 0.168 0.000 0.969 195 S CB 0.278 63.538 63.200 0.100 0.000 1.059 195 S HN 0.577 8.887 8.310 -0.000 0.000 0.482 196 L N 2.446 123.849 121.223 0.301 0.000 2.327 196 L HA 1.018 5.359 4.340 0.001 0.000 0.258 196 L C -0.597 176.394 176.870 0.201 0.000 1.024 196 L CA -0.583 54.403 54.840 0.244 0.000 0.825 196 L CB 1.578 43.801 42.059 0.274 0.000 1.386 196 L HN 0.566 8.796 8.230 -0.000 0.000 0.417 197 S N 0.063 115.891 115.700 0.212 0.000 2.536 197 S HA 0.858 5.328 4.470 0.001 0.000 0.298 197 S C -0.463 174.375 174.600 0.397 0.000 1.083 197 S CA -0.597 57.739 58.200 0.227 0.000 0.995 197 S CB 1.465 64.724 63.200 0.099 0.000 1.058 197 S HN 0.964 9.274 8.310 -0.000 0.000 0.488 198 S N 1.058 116.982 115.700 0.373 0.000 2.594 198 S HA 0.706 5.176 4.470 0.001 0.000 0.296 198 S C -0.592 174.315 174.600 0.513 0.000 1.124 198 S CA -0.555 57.918 58.200 0.455 0.000 1.011 198 S CB 0.559 63.979 63.200 0.366 0.000 1.016 198 S HN 1.383 9.693 8.310 -0.000 0.000 0.485 199 V N 2.445 122.613 119.914 0.424 0.000 3.046 199 V HA 1.016 5.137 4.120 0.001 0.000 0.316 199 V C -0.612 175.410 176.094 -0.120 0.000 1.104 199 V CA -0.713 61.708 62.300 0.200 0.000 1.006 199 V CB 1.549 33.517 31.823 0.241 0.000 1.058 199 V HN 0.748 8.938 8.190 -0.000 0.000 0.440 200 V N 1.915 121.597 119.914 -0.386 0.000 2.932 200 V HA 0.817 4.937 4.120 0.001 0.000 0.307 200 V C -0.158 175.677 176.094 -0.432 0.000 1.147 200 V CA 0.519 62.484 62.300 -0.560 0.000 0.951 200 V CB 2.617 33.840 31.823 -1.001 0.000 1.031 200 V HN 1.488 9.678 8.190 -0.000 0.000 0.426 201 T N 3.538 117.883 114.554 -0.349 0.000 2.867 201 T HA 0.871 5.222 4.350 0.001 0.000 0.282 201 T C -0.370 174.168 174.700 -0.271 0.000 1.000 201 T CA -0.203 61.744 62.100 -0.255 0.000 1.042 201 T CB 1.464 70.238 68.868 -0.156 0.000 0.973 201 T HN 1.637 9.877 8.240 -0.000 0.000 0.465 202 V N -1.763 118.016 119.914 -0.225 0.000 3.206 202 V HA 0.776 4.897 4.120 0.001 0.000 0.305 202 V C -3.254 172.793 176.094 -0.078 0.000 1.257 202 V CA -3.221 58.980 62.300 -0.166 0.000 1.057 202 V CB 1.301 32.987 31.823 -0.228 0.000 1.075 202 V HN 0.662 8.852 8.190 -0.000 0.000 0.443 203 P HA 0.250 4.670 4.420 -0.000 0.000 0.271 203 P C 0.863 178.168 177.300 0.008 0.000 1.220 203 P CA 0.307 63.402 63.100 -0.009 0.000 0.768 203 P CB 0.970 32.673 31.700 0.004 0.000 0.848 204 S N 1.631 117.329 115.700 -0.003 0.000 2.419 204 S HA -0.186 4.284 4.470 0.001 0.000 0.233 204 S C 1.920 176.528 174.600 0.013 0.000 1.016 204 S CA 1.326 59.530 58.200 0.006 0.000 0.974 204 S CB -1.348 61.848 63.200 -0.006 0.000 0.786 204 S HN 0.573 8.883 8.310 -0.000 0.000 0.492 205 S N 2.996 118.697 115.700 0.003 0.000 2.392 205 S HA -0.203 4.267 4.470 0.001 0.000 0.232 205 S C 1.918 176.525 174.600 0.012 0.000 1.041 205 S CA 1.590 59.788 58.200 -0.002 0.000 1.026 205 S CB -1.142 62.053 63.200 -0.008 0.000 0.845 205 S HN 0.803 9.113 8.310 -0.000 0.000 0.465 206 S N 1.206 116.929 115.700 0.038 0.000 2.603 206 S HA 0.260 4.730 4.470 0.001 0.000 0.220 206 S C 1.675 176.313 174.600 0.064 0.000 0.967 206 S CA 0.115 58.344 58.200 0.048 0.000 0.920 206 S CB -0.707 62.542 63.200 0.082 0.000 0.773 206 S HN 0.533 8.843 8.310 -0.000 0.000 0.529 207 L N 1.186 122.462 121.223 0.088 0.000 1.989 207 L HA -0.055 4.285 4.340 0.001 0.000 0.211 207 L C 2.935 179.842 176.870 0.063 0.000 1.071 207 L CA 1.658 56.568 54.840 0.117 0.000 0.749 207 L CB -1.222 40.893 42.059 0.094 0.000 0.890 207 L HN 0.567 8.797 8.230 -0.000 0.000 0.431 208 G N -1.061 107.760 108.800 0.034 0.000 2.421 208 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 208 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 208 G C 1.660 176.557 174.900 -0.005 0.000 1.143 208 G CA 1.095 46.208 45.100 0.022 0.000 0.784 208 G HN 0.472 8.762 8.290 -0.000 0.000 0.541 209 T N -1.234 113.307 114.554 -0.022 0.000 2.739 209 T HA 0.077 4.427 4.350 0.001 0.000 0.249 209 T C 1.325 175.968 174.700 -0.095 0.000 1.050 209 T CA 0.712 62.786 62.100 -0.043 0.000 1.165 209 T CB -0.353 68.495 68.868 -0.033 0.000 0.872 209 T HN 0.205 8.445 8.240 -0.000 0.000 0.411 210 Q N 2.495 122.206 119.800 -0.149 0.000 2.311 210 Q HA 0.298 4.639 4.340 0.001 0.000 0.272 210 Q C -0.813 174.876 176.000 -0.518 0.000 1.012 210 Q CA 0.351 55.968 55.803 -0.311 0.000 0.891 210 Q CB 0.406 28.943 28.738 -0.335 0.000 1.201 210 Q HN 0.417 8.687 8.270 -0.000 0.000 0.391 211 T N 4.855 119.141 114.554 -0.447 0.000 2.882 211 T HA 0.411 4.762 4.350 0.001 0.000 0.287 211 T C -1.176 173.252 174.700 -0.453 0.000 0.992 211 T CA -0.047 61.844 62.100 -0.348 0.000 1.076 211 T CB 0.260 69.053 68.868 -0.126 0.000 0.961 211 T HN 0.407 8.647 8.240 -0.000 0.000 0.490 212 Y N 2.115 122.489 120.300 0.123 0.000 2.332 212 Y HA 0.550 5.100 4.550 0.001 0.000 0.326 212 Y C -0.171 175.913 175.900 0.308 0.000 0.978 212 Y CA -1.218 57.019 58.100 0.228 0.000 1.205 212 Y CB 0.725 39.296 38.460 0.185 0.000 1.131 212 Y HN 0.438 8.718 8.280 -0.000 0.000 0.462 213 I N 3.777 124.614 120.570 0.444 0.000 2.436 213 I HA 0.397 4.567 4.170 0.001 0.000 0.289 213 I C -0.475 175.588 176.117 -0.090 0.000 1.010 213 I CA -0.898 60.506 61.300 0.173 0.000 1.098 213 I CB 1.309 39.352 38.000 0.071 0.000 1.266 213 I HN 0.659 8.869 8.210 -0.000 0.000 0.434 214 c N 3.101 121.381 118.600 -0.534 0.000 2.285 214 c HA 0.569 5.139 4.570 0.001 0.000 0.335 214 c C -0.127 173.653 174.090 -0.516 0.000 1.267 214 c CA -0.859 54.828 56.329 -1.071 0.000 1.762 214 c CB -0.887 40.687 42.510 -1.560 0.000 2.365 214 c HN 0.798 9.028 8.230 -0.000 0.000 0.527 215 N N 2.544 120.990 118.700 -0.424 0.000 2.426 215 N HA 0.534 5.274 4.740 0.001 0.000 0.257 215 N C -0.880 174.491 175.510 -0.231 0.000 1.002 215 N CA -0.421 52.483 53.050 -0.243 0.000 0.942 215 N CB 1.586 39.977 38.487 -0.159 0.000 1.112 215 N HN 0.641 9.021 8.380 -0.000 0.000 0.499 216 V N 2.339 122.138 119.914 -0.192 0.000 2.417 216 V HA 0.381 4.501 4.120 0.001 0.000 0.291 216 V C -0.388 175.627 176.094 -0.130 0.000 1.024 216 V CA -0.722 61.473 62.300 -0.175 0.000 0.861 216 V CB 1.339 33.050 31.823 -0.185 0.000 0.985 216 V HN 0.667 8.857 8.190 -0.000 0.000 0.436 217 N N 2.554 121.182 118.700 -0.120 0.000 2.399 217 N HA 0.284 5.025 4.740 0.001 0.000 0.280 217 N C -0.843 174.624 175.510 -0.071 0.000 1.008 217 N CA -0.416 52.581 53.050 -0.089 0.000 0.894 217 N CB 1.022 39.458 38.487 -0.086 0.000 1.273 217 N HN 0.788 9.168 8.380 -0.000 0.000 0.486 218 H N 3.670 122.640 119.070 -0.167 0.000 2.572 218 H HA 0.205 4.761 4.556 0.000 0.000 0.248 218 H C 0.470 175.734 175.328 -0.107 0.000 1.397 218 H CA -0.180 55.762 56.048 -0.175 0.000 1.319 218 H CB 0.652 30.299 29.762 -0.191 0.000 1.452 218 H HN 0.555 8.835 8.280 -0.000 0.000 0.535 219 K N 2.389 122.625 120.400 -0.273 0.000 2.074 219 K HA -0.130 4.190 4.320 0.001 0.000 0.209 219 K C -0.892 175.528 176.600 -0.300 0.000 1.048 219 K CA 1.668 57.815 56.287 -0.233 0.000 0.926 219 K CB -0.457 31.941 32.500 -0.172 0.000 0.713 219 K HN 0.473 8.723 8.250 -0.000 0.000 0.444 220 P HA -0.169 4.251 4.420 -0.000 0.000 0.217 220 P C 1.031 178.192 177.300 -0.230 0.000 1.148 220 P CA 1.579 64.443 63.100 -0.394 0.000 0.828 220 P CB 0.084 31.472 31.700 -0.519 0.000 0.783 221 S N -3.256 112.317 115.700 -0.211 0.000 2.539 221 S HA 0.097 4.567 4.470 0.001 0.000 0.221 221 S C 0.522 175.141 174.600 0.031 0.000 0.987 221 S CA -0.403 57.834 58.200 0.061 0.000 0.929 221 S CB -0.960 62.432 63.200 0.319 0.000 0.832 221 S HN 0.026 8.336 8.310 -0.000 0.000 0.492 222 N N 1.625 120.306 118.700 -0.033 0.000 2.696 222 N HA -0.110 4.631 4.740 0.001 0.000 0.256 222 N C -1.237 174.275 175.510 0.004 0.000 1.031 222 N CA 1.198 54.234 53.050 -0.024 0.000 0.730 222 N CB -1.547 36.930 38.487 -0.017 0.000 0.894 222 N HN 0.491 8.871 8.380 -0.000 0.000 0.544 223 T N 1.539 116.105 114.554 0.019 0.000 2.815 223 T HA 0.336 4.687 4.350 0.001 0.000 0.289 223 T C 0.202 174.893 174.700 -0.016 0.000 1.000 223 T CA -0.536 61.575 62.100 0.018 0.000 0.958 223 T CB 1.912 70.811 68.868 0.052 0.000 0.944 223 T HN 0.015 8.255 8.240 -0.000 0.000 0.442 224 K N 2.600 122.980 120.400 -0.033 0.000 2.323 224 K HA 0.723 5.043 4.320 0.001 0.000 0.259 224 K C -1.236 175.328 176.600 -0.060 0.000 0.947 224 K CA -0.835 55.421 56.287 -0.052 0.000 0.819 224 K CB 2.575 35.046 32.500 -0.049 0.000 1.109 224 K HN 0.282 8.532 8.250 -0.000 0.000 0.429 225 V N 2.851 122.715 119.914 -0.082 0.000 2.623 225 V HA 0.193 4.314 4.120 0.001 0.000 0.304 225 V C -1.108 174.923 176.094 -0.104 0.000 1.054 225 V CA -0.937 61.310 62.300 -0.089 0.000 0.882 225 V CB 2.121 33.881 31.823 -0.104 0.000 1.002 225 V HN 0.698 8.888 8.190 -0.000 0.000 0.424 226 D N 3.923 124.273 120.400 -0.084 0.000 2.392 226 D HA 0.383 5.024 4.640 0.001 0.000 0.228 226 D C -0.385 175.873 176.300 -0.070 0.000 1.074 226 D CA -0.448 53.499 54.000 -0.087 0.000 0.838 226 D CB 2.221 42.985 40.800 -0.060 0.000 1.067 226 D HN 0.341 8.711 8.370 -0.000 0.000 0.511 227 K N 2.005 122.350 120.400 -0.091 0.000 2.307 227 K HA 0.216 4.537 4.320 0.001 0.000 0.263 227 K C -0.425 176.178 176.600 0.004 0.000 0.973 227 K CA -0.742 55.517 56.287 -0.047 0.000 0.846 227 K CB 1.279 33.741 32.500 -0.064 0.000 1.100 227 K HN 0.067 8.317 8.250 -0.000 0.000 0.438 228 K N 2.909 123.337 120.400 0.046 0.000 2.298 228 K HA 0.290 4.610 4.320 0.001 0.000 0.280 228 K C -1.095 175.587 176.600 0.136 0.000 1.032 228 K CA -0.573 55.774 56.287 0.100 0.000 0.958 228 K CB 0.855 33.400 32.500 0.076 0.000 0.978 228 K HN 0.350 8.600 8.250 -0.000 0.000 0.472 229 V N 5.152 125.193 119.914 0.211 0.000 2.350 229 V HA 0.219 4.339 4.120 0.001 0.000 0.285 229 V C -0.593 175.617 176.094 0.193 0.000 1.014 229 V CA -0.685 61.745 62.300 0.216 0.000 0.831 229 V CB 1.332 33.333 31.823 0.296 0.000 1.000 229 V HN 0.806 8.996 8.190 -0.000 0.000 0.433 230 E N 6.309 126.593 120.200 0.140 0.000 2.191 230 E HA 0.483 4.834 4.350 0.001 0.000 0.274 230 E C -2.364 174.297 176.600 0.102 0.000 0.948 230 E CA -1.583 54.886 56.400 0.115 0.000 0.802 230 E CB 2.530 32.282 29.700 0.087 0.000 1.137 230 E HN 0.440 8.800 8.360 -0.000 0.000 0.397 231 P HA 0.143 4.563 4.420 -0.000 0.000 0.275 231 P C 0.170 177.510 177.300 0.067 0.000 1.266 231 P CA -0.125 63.022 63.100 0.077 0.000 0.793 231 P CB 0.791 32.536 31.700 0.076 0.000 1.074 232 K N 0.441 120.877 120.400 0.060 0.000 2.103 232 K HA 0.188 4.509 4.320 0.001 0.000 0.215 232 K C 1.039 177.674 176.600 0.059 0.000 1.027 232 K CA 1.104 57.423 56.287 0.053 0.000 0.953 232 K CB -1.097 31.430 32.500 0.044 0.000 0.904 232 K HN 0.612 8.862 8.250 -0.000 0.000 0.454 233 S N -0.688 115.052 115.700 0.066 0.000 2.620 233 S HA 0.507 4.978 4.470 0.001 0.000 0.244 233 S C 0.360 175.030 174.600 0.117 0.000 1.192 233 S CA 0.515 58.771 58.200 0.093 0.000 1.148 233 S CB 0.905 64.149 63.200 0.073 0.000 1.106 233 S HN 1.141 9.451 8.310 -0.000 0.000 0.474 234 E N 2.159 122.428 120.200 0.116 0.000 4.484 234 E HA -0.304 4.046 4.350 0.001 0.000 0.162 234 E C 0.955 177.639 176.600 0.140 0.000 0.911 234 E CA 1.279 57.743 56.400 0.106 0.000 2.591 234 E CB -2.277 27.480 29.700 0.094 0.000 1.589 234 E HN 0.962 9.322 8.360 -0.000 0.000 0.602 235 F N 1.709 121.668 119.950 0.015 0.000 2.659 235 F HA 0.070 4.598 4.527 0.001 0.000 0.288 235 F C 1.333 177.140 175.800 0.011 0.000 1.265 235 F CA 4.946 62.953 58.000 0.012 0.000 1.439 235 F CB -1.097 37.908 39.000 0.010 0.000 0.807 235 F HN 1.462 9.762 8.300 -0.000 0.000 0.572 236 E N 0.000 119.819 120.200 -0.634 0.000 2.725 236 E HA 0.000 4.350 4.350 0.001 0.000 0.291 236 E CA 0.000 56.013 56.400 -0.645 0.000 0.976 236 E CB 0.000 29.051 29.700 -1.081 0.000 0.812 236 E HN 0.000 8.360 8.360 -0.000 0.000 0.440