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 4cha_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A C 0.000 177.586 177.584 0.003 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 1.249 119.951 118.700 0.004 0.000 2.279 150 N HA 0.136 4.876 4.740 0.000 0.000 0.226 150 N C -0.124 175.388 175.510 0.004 0.000 1.126 150 N CA 0.816 53.869 53.050 0.005 0.000 0.846 150 N CB 0.635 39.126 38.487 0.006 0.000 1.050 150 N HN 0.817 9.197 8.380 -0.000 0.000 0.502 151 T N -0.146 114.409 114.554 0.003 0.000 2.767 151 T HA 0.456 4.806 4.350 0.000 0.000 0.288 151 T C -2.223 172.478 174.700 0.001 0.000 0.963 151 T CA -1.439 60.662 62.100 0.002 0.000 1.019 151 T CB 1.879 70.748 68.868 0.002 0.000 0.923 151 T HN -0.017 8.223 8.240 -0.000 0.000 0.468 152 P HA 0.420 4.840 4.420 -0.000 0.000 0.279 152 P C -0.317 176.982 177.300 -0.002 0.000 1.239 152 P CA -0.396 62.703 63.100 -0.001 0.000 0.789 152 P CB 1.254 32.953 31.700 -0.002 0.000 0.933 153 D N 1.126 121.524 120.400 -0.003 0.000 2.240 153 D HA 0.027 4.667 4.640 0.000 0.000 0.206 153 D C 0.631 176.928 176.300 -0.005 0.000 0.963 153 D CA 0.955 54.953 54.000 -0.003 0.000 0.863 153 D CB 0.286 41.084 40.800 -0.003 0.000 0.973 153 D HN 0.391 8.761 8.370 -0.000 0.000 0.501 154 R N 0.308 120.804 120.500 -0.006 0.000 2.540 154 R HA 0.407 4.747 4.340 0.000 0.000 0.287 154 R C -0.433 175.860 176.300 -0.012 0.000 0.980 154 R CA -1.054 55.040 56.100 -0.009 0.000 0.966 154 R CB 1.504 31.798 30.300 -0.010 0.000 1.106 154 R HN -0.064 8.206 8.270 -0.000 0.000 0.480 155 L N 2.576 123.789 121.223 -0.016 0.000 2.559 155 L HA -0.046 4.295 4.340 0.000 0.000 0.274 155 L C -0.408 176.448 176.870 -0.024 0.000 1.205 155 L CA 1.009 55.836 54.840 -0.021 0.000 0.907 155 L CB 0.326 42.368 42.059 -0.028 0.000 1.153 155 L HN 0.428 8.658 8.230 -0.000 0.000 0.490 156 Q N 4.920 124.706 119.800 -0.022 0.000 2.215 156 Q HA 0.461 4.801 4.340 0.000 0.000 0.256 156 Q C -0.967 175.013 176.000 -0.033 0.000 0.972 156 Q CA -0.519 55.271 55.803 -0.022 0.000 0.889 156 Q CB 1.980 30.711 28.738 -0.012 0.000 1.281 156 Q HN 0.756 9.026 8.270 -0.000 0.000 0.456 157 Q N -0.841 118.938 119.800 -0.035 0.000 2.456 157 Q HA 0.899 5.239 4.340 0.000 0.000 0.284 157 Q C -1.749 174.232 176.000 -0.032 0.000 1.061 157 Q CA -1.180 54.593 55.803 -0.049 0.000 0.799 157 Q CB 2.313 31.006 28.738 -0.076 0.000 1.445 157 Q HN 0.551 8.821 8.270 -0.000 0.000 0.411 158 A N 0.831 123.630 122.820 -0.034 0.000 2.589 158 A HA 0.645 4.965 4.320 0.000 0.000 0.296 158 A C -1.391 176.181 177.584 -0.021 0.000 1.062 158 A CA -0.584 51.443 52.037 -0.017 0.000 0.686 158 A CB 2.231 21.230 19.000 -0.001 0.000 1.282 158 A HN 0.553 8.703 8.150 -0.000 0.000 0.404 159 S N 0.396 116.092 115.700 -0.006 0.000 2.508 159 S HA 0.839 5.309 4.470 0.000 0.000 0.284 159 S C -0.593 174.009 174.600 0.003 0.000 1.192 159 S CA -0.371 57.833 58.200 0.006 0.000 1.070 159 S CB 0.084 63.296 63.200 0.021 0.000 1.004 159 S HN 1.429 9.739 8.310 -0.000 0.000 0.493 160 L N 2.382 123.603 121.223 -0.003 0.000 2.612 160 L HA 0.759 5.099 4.340 0.000 0.000 0.256 160 L C -2.960 173.898 176.870 -0.020 0.000 0.949 160 L CA -1.780 53.053 54.840 -0.011 0.000 0.867 160 L CB 1.736 43.786 42.059 -0.015 0.000 1.417 160 L HN 0.388 8.618 8.230 -0.000 0.000 0.414 161 P HA 0.469 4.889 4.420 -0.000 0.000 0.286 161 P C -0.928 176.355 177.300 -0.028 0.000 1.261 161 P CA -0.466 62.625 63.100 -0.015 0.000 0.821 161 P CB 1.779 33.479 31.700 -0.001 0.000 1.013 162 L N 1.947 123.152 121.223 -0.029 0.000 2.395 162 L HA 0.304 4.644 4.340 0.000 0.000 0.269 162 L C 0.385 177.253 176.870 -0.003 0.000 1.133 162 L CA -0.721 54.099 54.840 -0.033 0.000 0.812 162 L CB 0.151 42.189 42.059 -0.035 0.000 1.125 162 L HN 0.241 8.471 8.230 -0.000 0.000 0.452 163 L N 0.985 122.214 121.223 0.010 0.000 2.322 163 L HA 0.455 4.795 4.340 0.000 0.000 0.269 163 L C 0.164 177.060 176.870 0.043 0.000 1.012 163 L CA -0.084 54.778 54.840 0.037 0.000 0.815 163 L CB 2.058 44.152 42.059 0.059 0.000 1.295 163 L HN 0.624 8.854 8.230 -0.000 0.000 0.438 164 S N -0.513 115.219 115.700 0.053 0.000 2.617 164 S HA 0.262 4.732 4.470 0.000 0.000 0.269 164 S C 0.783 175.424 174.600 0.069 0.000 1.292 164 S CA -0.677 57.553 58.200 0.049 0.000 1.010 164 S CB 0.447 63.673 63.200 0.044 0.000 0.944 164 S HN 0.620 8.930 8.310 -0.000 0.000 0.536 165 N N 0.528 119.266 118.700 0.063 0.000 2.289 165 N HA -0.113 4.627 4.740 0.000 0.000 0.184 165 N C 1.251 176.817 175.510 0.095 0.000 1.016 165 N CA 1.298 54.396 53.050 0.081 0.000 0.872 165 N CB -0.234 38.293 38.487 0.067 0.000 0.973 165 N HN 0.606 8.986 8.380 -0.000 0.000 0.433 166 T N 0.830 115.429 114.554 0.075 0.000 2.737 166 T HA -0.081 4.269 4.350 0.000 0.000 0.265 166 T C 1.470 176.220 174.700 0.084 0.000 1.038 166 T CA 1.232 63.373 62.100 0.069 0.000 1.144 166 T CB -0.359 68.537 68.868 0.047 0.000 0.866 166 T HN 0.295 8.535 8.240 -0.000 0.000 0.434 167 N N 0.364 119.120 118.700 0.094 0.000 2.104 167 N HA -0.086 4.654 4.740 0.000 0.000 0.190 167 N C 2.009 177.657 175.510 0.230 0.000 1.024 167 N CA 1.000 54.125 53.050 0.125 0.000 0.853 167 N CB -0.600 37.964 38.487 0.129 0.000 1.008 167 N HN 0.341 8.721 8.380 -0.000 0.000 0.424 168 c N 1.295 120.036 118.600 0.236 0.000 2.422 168 c HA -0.005 4.565 4.570 0.000 0.000 0.279 168 c C 2.151 176.465 174.090 0.374 0.000 1.305 168 c CA 0.748 57.279 56.329 0.337 0.000 1.757 168 c CB -0.811 41.841 42.510 0.237 0.000 1.962 168 c HN 0.387 8.617 8.230 -0.000 0.000 0.499 169 K N 0.257 120.801 120.400 0.239 0.000 2.283 169 K HA -0.097 4.223 4.320 0.000 0.000 0.202 169 K C 2.042 178.714 176.600 0.120 0.000 1.048 169 K CA 0.980 57.386 56.287 0.199 0.000 0.948 169 K CB -0.112 32.469 32.500 0.135 0.000 0.742 169 K HN 0.564 8.814 8.250 -0.000 0.000 0.458 170 K N -0.255 120.167 120.400 0.036 0.000 2.211 170 K HA -0.169 4.151 4.320 0.000 0.000 0.204 170 K C 1.506 177.923 176.600 -0.306 0.000 1.047 170 K CA 1.460 57.646 56.287 -0.169 0.000 0.935 170 K CB -0.016 32.306 32.500 -0.298 0.000 0.728 170 K HN 0.247 8.497 8.250 -0.000 0.000 0.452 171 Y N -2.168 118.085 120.300 -0.079 0.000 2.422 171 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 171 Y C 1.536 177.257 175.900 -0.298 0.000 1.144 171 Y CA 0.393 58.330 58.100 -0.272 0.000 1.208 171 Y CB -0.001 38.185 38.460 -0.456 0.000 1.195 171 Y HN 0.048 8.328 8.280 -0.000 0.000 0.535 172 W N -0.247 121.212 121.300 0.266 0.000 2.998 172 W HA 0.419 5.078 4.660 -0.000 0.000 0.336 172 W C 1.584 178.209 176.519 0.176 0.000 1.112 172 W CA 0.369 57.856 57.345 0.237 0.000 1.682 172 W CB 0.150 29.792 29.460 0.303 0.000 1.065 172 W HN 0.225 8.405 8.180 -0.000 0.000 0.570 173 G N 1.848 110.841 108.800 0.321 0.000 2.652 173 G HA2 -0.520 3.440 3.960 0.000 0.000 0.318 173 G HA3 -0.520 3.440 3.960 0.000 0.000 0.318 173 G C 1.152 176.174 174.900 0.203 0.000 1.295 173 G CA 2.196 47.419 45.100 0.206 0.000 0.999 173 G HN 0.295 8.585 8.290 -0.000 0.000 0.548 174 T N -1.024 113.620 114.554 0.149 0.000 2.996 174 T HA 0.016 4.366 4.350 0.000 0.000 0.271 174 T C 1.904 176.682 174.700 0.130 0.000 1.126 174 T CA 1.979 64.148 62.100 0.115 0.000 1.103 174 T CB -0.169 68.743 68.868 0.075 0.000 0.870 174 T HN 0.679 8.919 8.240 -0.000 0.000 0.528 175 K N 0.280 120.794 120.400 0.190 0.000 2.288 175 K HA 0.120 4.440 4.320 0.000 0.000 0.201 175 K C 0.282 177.034 176.600 0.253 0.000 1.048 175 K CA 0.337 56.733 56.287 0.180 0.000 0.956 175 K CB 0.023 32.642 32.500 0.199 0.000 0.746 175 K HN 0.386 8.636 8.250 -0.000 0.000 0.461 176 I N 2.574 123.293 120.570 0.248 0.000 2.337 176 I HA 0.109 4.279 4.170 0.000 0.000 0.291 176 I C 0.092 176.285 176.117 0.127 0.000 1.046 176 I CA -0.278 61.136 61.300 0.191 0.000 1.324 176 I CB 0.695 38.801 38.000 0.178 0.000 1.409 176 I HN -0.149 8.061 8.210 -0.000 0.000 0.494 177 K N 3.991 124.456 120.400 0.108 0.000 2.168 177 K HA 0.318 4.638 4.320 0.000 0.000 0.239 177 K C 0.682 177.316 176.600 0.057 0.000 0.999 177 K CA -0.559 55.772 56.287 0.073 0.000 0.900 177 K CB 0.718 33.256 32.500 0.063 0.000 1.111 177 K HN 0.319 8.569 8.250 -0.000 0.000 0.452 178 D N 0.388 120.814 120.400 0.043 0.000 2.123 178 D HA -0.158 4.482 4.640 0.000 0.000 0.196 178 D C 0.605 176.924 176.300 0.032 0.000 0.992 178 D CA 1.671 55.692 54.000 0.035 0.000 0.833 178 D CB -0.022 40.795 40.800 0.028 0.000 0.954 178 D HN 0.544 8.914 8.370 -0.000 0.000 0.455 179 A N -0.272 122.565 122.820 0.029 0.000 2.359 179 A HA 0.266 4.586 4.320 0.000 0.000 0.240 179 A C 0.293 177.895 177.584 0.030 0.000 1.306 179 A CA 0.071 52.124 52.037 0.026 0.000 0.898 179 A CB -0.523 18.485 19.000 0.013 0.000 0.956 179 A HN 0.117 8.267 8.150 -0.000 0.000 0.497 180 M N -0.723 118.895 119.600 0.031 0.000 2.591 180 M HA 0.646 5.126 4.480 0.000 0.000 0.306 180 M C -0.978 175.331 176.300 0.014 0.000 1.190 180 M CA -0.463 54.844 55.300 0.012 0.000 0.889 180 M CB 2.524 35.124 32.600 0.000 0.000 1.728 180 M HN 0.195 8.485 8.290 -0.000 0.000 0.458 181 I N 0.759 121.336 120.570 0.012 0.000 2.644 181 I HA 0.493 4.663 4.170 0.000 0.000 0.291 181 I C -1.508 174.650 176.117 0.069 0.000 1.180 181 I CA -0.334 60.984 61.300 0.031 0.000 1.040 181 I CB 1.411 39.425 38.000 0.023 0.000 1.255 181 I HN 0.777 8.987 8.210 -0.000 0.000 0.422 182 c N 5.773 124.405 118.600 0.054 0.000 2.397 182 c HA 1.014 5.585 4.570 0.000 0.000 0.343 182 c C 0.214 174.343 174.090 0.064 0.000 1.188 182 c CA -0.259 56.126 56.329 0.092 0.000 1.992 182 c CB 0.836 43.382 42.510 0.060 0.000 2.358 182 c HN 0.854 9.084 8.230 -0.000 0.000 0.518 183 A N 1.201 124.092 122.820 0.119 0.000 2.594 183 A HA 0.944 5.264 4.320 0.000 0.000 0.295 183 A C -0.118 177.505 177.584 0.066 0.000 1.071 183 A CA 0.427 52.473 52.037 0.015 0.000 0.685 183 A CB 0.962 19.843 19.000 -0.198 0.000 1.285 183 A HN 2.498 10.648 8.150 -0.000 0.000 0.405 184 G N -0.118 108.687 108.800 0.008 0.000 2.443 184 G HA2 0.503 4.463 3.960 0.000 0.000 0.209 184 G HA3 0.503 4.463 3.960 0.000 0.000 0.209 184 G C 0.824 175.702 174.900 -0.037 0.000 1.176 184 G CA 1.567 46.669 45.100 0.004 0.000 1.074 184 G HN 2.643 10.933 8.290 -0.000 0.000 0.577 185 A N -1.982 120.799 122.820 -0.065 0.000 2.861 185 A HA 0.066 4.387 4.320 0.000 0.000 0.261 185 A C 1.724 179.291 177.584 -0.029 0.000 1.351 185 A CA 2.842 54.819 52.037 -0.099 0.000 0.904 185 A CB -2.188 16.677 19.000 -0.224 0.000 1.076 185 A HN 2.640 10.790 8.150 -0.000 0.000 0.729 186 S N -2.218 113.475 115.700 -0.012 0.000 2.593 186 S HA 0.504 4.974 4.470 0.000 0.000 0.236 186 S C 1.654 176.258 174.600 0.006 0.000 0.991 186 S CA 1.028 59.230 58.200 0.003 0.000 0.963 186 S CB 0.343 63.545 63.200 0.003 0.000 0.865 186 S HN 2.449 10.759 8.310 -0.000 0.000 0.488 187 G N 0.380 109.182 108.800 0.004 0.000 2.163 187 G HA2 -0.147 3.813 3.960 0.000 0.000 0.213 187 G HA3 -0.147 3.813 3.960 0.000 0.000 0.213 187 G C -0.042 174.863 174.900 0.008 0.000 0.991 187 G CA -0.017 45.087 45.100 0.007 0.000 0.653 187 G HN 1.638 9.928 8.290 -0.000 0.000 0.518 188 V N -2.313 117.606 119.914 0.010 0.000 3.114 188 V HA 1.019 5.139 4.120 0.000 0.000 0.308 188 V C -0.259 175.849 176.094 0.022 0.000 1.168 188 V CA -0.072 62.237 62.300 0.015 0.000 1.015 188 V CB 1.902 33.734 31.823 0.015 0.000 1.050 188 V HN 1.945 10.135 8.190 -0.000 0.000 0.433 189 S N 0.450 116.167 115.700 0.028 0.000 2.543 189 S HA 0.625 5.095 4.470 0.000 0.000 0.274 189 S C -0.626 173.996 174.600 0.038 0.000 1.149 189 S CA -0.490 57.732 58.200 0.038 0.000 0.866 189 S CB 1.238 64.457 63.200 0.030 0.000 1.111 189 S HN 1.307 9.617 8.310 -0.000 0.000 0.457 190 S N 1.032 116.758 115.700 0.044 0.000 2.576 190 S HA 0.608 5.078 4.470 0.000 0.000 0.276 190 S C -0.001 174.602 174.600 0.006 0.000 1.339 190 S CA -0.377 57.838 58.200 0.025 0.000 1.039 190 S CB 0.612 63.814 63.200 0.004 0.000 0.902 190 S HN 0.936 9.246 8.310 -0.000 0.000 0.516 191 c N 2.246 120.850 118.600 0.006 0.000 3.259 191 c HA 0.574 5.144 4.570 0.000 0.000 0.328 191 c C -0.502 173.591 174.090 0.006 0.000 1.425 191 c CA -1.072 55.263 56.329 0.010 0.000 1.465 191 c CB 0.895 43.414 42.510 0.015 0.000 1.890 191 c HN 0.904 9.134 8.230 -0.000 0.000 0.450 192 M N 2.485 122.091 119.600 0.010 0.000 2.409 192 M HA 0.292 4.773 4.480 0.000 0.000 0.376 192 M C 1.210 177.513 176.300 0.005 0.000 1.631 192 M CA 2.217 57.521 55.300 0.008 0.000 0.987 192 M CB -0.258 32.348 32.600 0.011 0.000 2.090 192 M HN 1.068 9.358 8.290 -0.000 0.000 0.474 193 G N 1.634 110.436 108.800 0.002 0.000 2.316 193 G HA2 -0.188 3.772 3.960 0.000 0.000 0.203 193 G HA3 -0.188 3.772 3.960 0.000 0.000 0.203 193 G C 0.638 175.539 174.900 0.002 0.000 0.999 193 G CA -0.049 45.052 45.100 0.002 0.000 0.649 193 G HN 0.622 8.912 8.290 -0.000 0.000 0.489 194 D N 1.291 121.692 120.400 0.001 0.000 2.347 194 D HA 0.181 4.821 4.640 0.000 0.000 0.213 194 D C 1.328 177.628 176.300 -0.000 0.000 0.985 194 D CA 0.708 54.710 54.000 0.004 0.000 0.879 194 D CB 0.101 40.905 40.800 0.007 0.000 0.919 194 D HN 0.336 8.706 8.370 -0.000 0.000 0.526 195 S N -0.459 115.235 115.700 -0.010 0.000 2.573 195 S HA 0.240 4.710 4.470 0.000 0.000 0.297 195 S C 1.576 176.179 174.600 0.005 0.000 1.280 195 S CA 0.888 59.081 58.200 -0.012 0.000 1.061 195 S CB 0.776 63.972 63.200 -0.006 0.000 0.812 195 S HN 0.494 8.804 8.310 -0.000 0.000 0.500 196 G N 2.405 111.212 108.800 0.012 0.000 2.253 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 196 G C 0.453 175.376 174.900 0.038 0.000 0.998 196 G CA 0.022 45.138 45.100 0.028 0.000 0.621 196 G HN 1.138 9.428 8.290 -0.000 0.000 0.524 197 G N 0.977 109.800 108.800 0.039 0.000 2.634 197 G HA2 0.588 4.548 3.960 0.000 0.000 0.255 197 G HA3 0.588 4.548 3.960 0.000 0.000 0.255 197 G C -1.633 173.307 174.900 0.067 0.000 1.205 197 G CA -0.111 45.014 45.100 0.041 0.000 0.884 197 G HN 0.398 8.688 8.290 -0.000 0.000 0.549 198 P HA 0.333 4.753 4.420 -0.000 0.000 0.279 198 P C -1.125 176.189 177.300 0.025 0.000 1.252 198 P CA -0.555 62.567 63.100 0.037 0.000 0.811 198 P CB 1.929 33.628 31.700 -0.002 0.000 1.035 199 L N 3.171 124.387 121.223 -0.012 0.000 2.377 199 L HA 0.397 4.737 4.340 0.000 0.000 0.270 199 L C -0.803 176.038 176.870 -0.049 0.000 0.991 199 L CA -0.774 53.990 54.840 -0.127 0.000 0.851 199 L CB 1.207 43.025 42.059 -0.401 0.000 1.218 199 L HN 0.215 8.445 8.230 -0.000 0.000 0.420 200 V N 1.296 121.206 119.914 -0.007 0.000 2.715 200 V HA 0.803 4.924 4.120 0.000 0.000 0.310 200 V C -0.379 175.892 176.094 0.294 0.000 1.054 200 V CA -0.653 61.729 62.300 0.136 0.000 0.928 200 V CB 1.393 33.299 31.823 0.138 0.000 1.007 200 V HN 0.796 8.986 8.190 -0.000 0.000 0.437 201 C N 2.996 122.482 119.300 0.310 0.000 2.563 201 C HA 0.607 5.067 4.460 0.000 0.000 0.314 201 C C 0.015 175.005 174.990 0.001 0.000 1.199 201 C CA -0.827 58.304 59.018 0.188 0.000 1.564 201 C CB 1.560 29.331 27.740 0.051 0.000 2.173 201 C HN 1.040 9.270 8.230 -0.000 0.000 0.485 202 K N 2.194 122.366 120.400 -0.380 0.000 2.234 202 K HA 0.425 4.745 4.320 0.000 0.000 0.282 202 K C -0.493 175.909 176.600 -0.330 0.000 1.039 202 K CA -0.075 55.799 56.287 -0.688 0.000 0.928 202 K CB 0.636 32.462 32.500 -1.123 0.000 1.039 202 K HN 0.671 8.921 8.250 -0.000 0.000 0.470 203 K N 3.529 123.772 120.400 -0.261 0.000 2.553 203 K HA 0.124 4.444 4.320 0.000 0.000 0.250 203 K C -1.002 175.514 176.600 -0.139 0.000 0.953 203 K CA -0.479 55.716 56.287 -0.153 0.000 0.800 203 K CB 0.883 33.330 32.500 -0.089 0.000 1.243 203 K HN 0.660 8.910 8.250 -0.000 0.000 0.435 204 N N 2.440 121.070 118.700 -0.117 0.000 2.721 204 N HA -0.215 4.526 4.740 0.000 0.000 0.249 204 N C 0.542 175.987 175.510 -0.109 0.000 1.072 204 N CA 1.696 54.690 53.050 -0.092 0.000 0.710 204 N CB -1.257 37.193 38.487 -0.062 0.000 0.993 204 N HN 1.106 9.486 8.380 -0.000 0.000 0.547 205 G N -2.546 106.158 108.800 -0.161 0.000 2.189 205 G HA2 -0.137 3.823 3.960 0.000 0.000 0.267 205 G HA3 -0.137 3.823 3.960 0.000 0.000 0.267 205 G C 0.192 174.957 174.900 -0.225 0.000 0.975 205 G CA 0.998 45.987 45.100 -0.186 0.000 0.644 205 G HN 1.225 9.515 8.290 -0.000 0.000 0.537 206 A N -0.847 121.846 122.820 -0.212 0.000 2.340 206 A HA 0.701 5.021 4.320 0.000 0.000 0.331 206 A C -0.344 177.117 177.584 -0.205 0.000 1.140 206 A CA -0.721 51.227 52.037 -0.147 0.000 0.801 206 A CB 0.826 19.802 19.000 -0.038 0.000 1.234 206 A HN 0.592 8.742 8.150 -0.000 0.000 0.469 207 W N 1.264 122.558 121.300 -0.010 0.000 2.287 207 W HA 0.471 5.131 4.660 0.001 0.000 0.313 207 W C 0.025 176.537 176.519 -0.012 0.000 1.267 207 W CA 0.460 57.797 57.345 -0.013 0.000 1.201 207 W CB 1.353 30.805 29.460 -0.013 0.000 1.196 207 W HN 0.569 8.749 8.180 -0.000 0.000 0.536 208 T N 4.401 119.084 114.554 0.216 0.000 2.807 208 T HA 0.291 4.641 4.350 0.000 0.000 0.279 208 T C -0.871 173.898 174.700 0.116 0.000 0.993 208 T CA -0.843 61.330 62.100 0.121 0.000 0.970 208 T CB 1.257 70.155 68.868 0.050 0.000 0.950 208 T HN 0.165 8.405 8.240 -0.000 0.000 0.441 209 L N 4.744 126.018 121.223 0.084 0.000 2.456 209 L HA 0.220 4.560 4.340 0.000 0.000 0.277 209 L C 0.757 177.656 176.870 0.047 0.000 1.124 209 L CA 0.585 55.463 54.840 0.063 0.000 0.880 209 L CB 0.090 42.183 42.059 0.056 0.000 1.192 209 L HN 0.611 8.841 8.230 -0.000 0.000 0.463 210 V N 4.239 124.170 119.914 0.030 0.000 3.085 210 V HA 0.442 4.562 4.120 0.000 0.000 0.245 210 V C 1.013 177.109 176.094 0.003 0.000 1.114 210 V CA 0.791 63.096 62.300 0.009 0.000 1.108 210 V CB 0.151 31.968 31.823 -0.011 0.000 0.798 210 V HN 0.848 9.038 8.190 -0.000 0.000 0.471 211 G N -0.597 108.199 108.800 -0.006 0.000 2.694 211 G HA2 0.717 4.677 3.960 0.000 0.000 0.290 211 G HA3 0.717 4.677 3.960 0.000 0.000 0.290 211 G C -1.719 173.250 174.900 0.115 0.000 1.386 211 G CA -0.576 44.551 45.100 0.045 0.000 0.872 211 G HN 0.044 8.334 8.290 -0.000 0.000 0.475 212 I N 0.748 121.430 120.570 0.186 0.000 2.418 212 I HA 0.244 4.414 4.170 0.000 0.000 0.287 212 I C 0.089 176.314 176.117 0.180 0.000 1.008 212 I CA -0.982 60.414 61.300 0.159 0.000 1.104 212 I CB 2.292 40.348 38.000 0.094 0.000 1.264 212 I HN 0.164 8.374 8.210 -0.000 0.000 0.438 213 V N 5.225 125.233 119.914 0.157 0.000 2.506 213 V HA -0.071 4.049 4.120 0.000 0.000 0.296 213 V C 0.918 176.917 176.094 -0.159 0.000 1.004 213 V CA 0.799 63.038 62.300 -0.103 0.000 1.150 213 V CB 0.544 32.343 31.823 -0.040 0.000 0.911 213 V HN 0.979 9.169 8.190 -0.000 0.000 0.476 214 S N 5.024 120.533 115.700 -0.318 0.000 2.877 214 S HA 0.337 4.807 4.470 0.000 0.000 0.230 214 S C -0.014 174.571 174.600 -0.026 0.000 0.999 214 S CA 0.010 58.129 58.200 -0.135 0.000 0.866 214 S CB 0.508 63.632 63.200 -0.127 0.000 0.819 214 S HN 0.886 9.196 8.310 -0.000 0.000 0.607 215 W N -0.433 120.675 121.300 -0.320 0.000 3.005 215 W HA 0.638 5.298 4.660 -0.000 0.000 0.343 215 W C -0.368 175.955 176.519 -0.327 0.000 1.243 215 W CA -0.576 56.595 57.345 -0.291 0.000 1.186 215 W CB 0.277 29.558 29.460 -0.297 0.000 1.453 215 W HN 0.425 8.605 8.180 -0.000 0.000 0.575 216 G N 0.233 109.074 108.800 0.069 0.000 2.570 216 G HA2 0.390 4.350 3.960 0.000 0.000 0.310 216 G HA3 0.390 4.350 3.960 0.000 0.000 0.310 216 G C -1.092 174.035 174.900 0.378 0.000 1.266 216 G CA -0.337 44.807 45.100 0.075 0.000 0.825 216 G HN 0.769 9.059 8.290 -0.000 0.000 0.483 217 S N -0.314 115.650 115.700 0.439 0.000 2.558 217 S HA 0.205 4.675 4.470 0.000 0.000 0.291 217 S C 1.746 176.496 174.600 0.250 0.000 1.306 217 S CA 0.765 59.203 58.200 0.397 0.000 1.056 217 S CB 0.658 63.981 63.200 0.205 0.000 0.836 217 S HN 0.723 9.033 8.310 -0.000 0.000 0.504 218 S N 3.385 119.228 115.700 0.238 0.000 2.383 218 S HA -0.092 4.378 4.470 0.000 0.000 0.229 218 S C 1.669 176.326 174.600 0.094 0.000 1.030 218 S CA 1.894 60.182 58.200 0.146 0.000 1.002 218 S CB -0.388 62.888 63.200 0.126 0.000 0.829 218 S HN 0.864 9.174 8.310 -0.000 0.000 0.467 219 T N -0.050 114.556 114.554 0.087 0.000 3.086 219 T HA 0.125 4.475 4.350 0.000 0.000 0.250 219 T C 0.593 175.325 174.700 0.054 0.000 1.074 219 T CA 0.181 62.317 62.100 0.060 0.000 0.988 219 T CB -0.400 68.499 68.868 0.052 0.000 0.988 219 T HN 0.445 8.685 8.240 -0.000 0.000 0.530 220 c N 2.878 121.520 118.600 0.070 0.000 4.365 220 c HA -0.140 4.430 4.570 0.000 0.000 0.299 220 c C 1.063 175.179 174.090 0.043 0.000 1.409 220 c CA -0.102 56.260 56.329 0.056 0.000 2.007 220 c CB -3.184 39.349 42.510 0.039 0.000 1.264 220 c HN 0.674 8.904 8.230 -0.000 0.000 0.777 221 S N 0.973 116.700 115.700 0.045 0.000 2.552 221 S HA 0.280 4.750 4.470 0.000 0.000 0.289 221 S C 1.440 176.048 174.600 0.013 0.000 1.304 221 S CA 0.814 59.028 58.200 0.024 0.000 1.063 221 S CB 0.783 63.993 63.200 0.016 0.000 0.848 221 S HN 1.039 9.349 8.310 -0.000 0.000 0.499 222 T N 1.890 116.449 114.554 0.008 0.000 3.148 222 T HA 0.135 4.485 4.350 0.000 0.000 0.253 222 T C 1.186 175.880 174.700 -0.010 0.000 1.134 222 T CA 0.443 62.545 62.100 0.003 0.000 1.051 222 T CB -0.056 68.817 68.868 0.008 0.000 0.959 222 T HN 0.415 8.655 8.240 -0.000 0.000 0.525 223 S N 0.747 116.437 115.700 -0.015 0.000 2.524 223 S HA 0.204 4.674 4.470 0.000 0.000 0.215 223 S C 0.381 174.933 174.600 -0.081 0.000 0.986 223 S CA -0.324 57.867 58.200 -0.016 0.000 0.911 223 S CB 0.388 63.598 63.200 0.018 0.000 0.805 223 S HN 0.578 8.888 8.310 -0.000 0.000 0.501 224 T N 4.491 118.963 114.554 -0.136 0.000 2.807 224 T HA 0.425 4.775 4.350 0.000 0.000 0.279 224 T C -2.837 171.722 174.700 -0.234 0.000 0.993 224 T CA -1.561 60.363 62.100 -0.294 0.000 0.970 224 T CB 1.925 70.683 68.868 -0.184 0.000 0.950 224 T HN -0.010 8.230 8.240 -0.000 0.000 0.441 225 P HA 0.307 4.727 4.420 -0.000 0.000 0.275 225 P C 0.154 177.498 177.300 0.074 0.000 1.228 225 P CA -0.242 62.781 63.100 -0.128 0.000 0.786 225 P CB 0.668 32.246 31.700 -0.204 0.000 0.927 226 G N 1.004 109.832 108.800 0.046 0.000 2.476 226 G HA2 0.478 4.438 3.960 0.000 0.000 0.286 226 G HA3 0.478 4.438 3.960 0.000 0.000 0.286 226 G C -0.765 173.948 174.900 -0.312 0.000 1.177 226 G CA -0.503 44.514 45.100 -0.138 0.000 0.870 226 G HN 0.361 8.651 8.290 -0.000 0.000 0.528 227 V N 0.945 120.376 119.914 -0.805 0.000 2.513 227 V HA 0.504 4.625 4.120 0.000 0.000 0.299 227 V C -1.041 174.517 176.094 -0.893 0.000 1.035 227 V CA -0.639 61.103 62.300 -0.930 0.000 0.889 227 V CB 0.946 31.624 31.823 -1.908 0.000 0.988 227 V HN 0.616 8.806 8.190 -0.000 0.000 0.440 228 Y N 1.361 121.457 120.300 -0.340 0.000 2.499 228 Y HA 0.731 5.282 4.550 0.000 0.000 0.347 228 Y C 0.453 176.276 175.900 -0.128 0.000 0.987 228 Y CA -1.017 56.971 58.100 -0.187 0.000 1.044 228 Y CB 1.764 40.156 38.460 -0.114 0.000 1.245 228 Y HN 0.728 9.008 8.280 -0.000 0.000 0.461 229 A N 2.658 125.520 122.820 0.069 0.000 2.454 229 A HA 0.295 4.615 4.320 0.000 0.000 0.260 229 A C 0.300 177.926 177.584 0.070 0.000 1.106 229 A CA -0.505 51.563 52.037 0.052 0.000 0.780 229 A CB -0.015 19.015 19.000 0.050 0.000 1.044 229 A HN 0.801 8.951 8.150 -0.000 0.000 0.498 230 R N 3.564 124.094 120.500 0.051 0.000 2.291 230 R HA 0.247 4.587 4.340 0.000 0.000 0.333 230 R C 0.432 176.763 176.300 0.051 0.000 1.082 230 R CA -0.307 55.820 56.100 0.046 0.000 0.948 230 R CB 0.176 30.497 30.300 0.035 0.000 1.009 230 R HN 0.564 8.834 8.270 -0.000 0.000 0.460 231 V N 3.573 123.520 119.914 0.056 0.000 2.392 231 V HA -0.253 3.867 4.120 0.000 0.000 0.249 231 V C 2.240 178.372 176.094 0.063 0.000 1.059 231 V CA 2.168 64.509 62.300 0.068 0.000 1.051 231 V CB -0.466 31.395 31.823 0.064 0.000 0.658 231 V HN 0.838 9.028 8.190 -0.000 0.000 0.455 232 T N 0.243 114.826 114.554 0.047 0.000 2.685 232 T HA -0.258 4.092 4.350 0.000 0.000 0.268 232 T C 1.842 176.572 174.700 0.049 0.000 1.034 232 T CA 1.908 64.033 62.100 0.042 0.000 1.149 232 T CB -0.321 68.564 68.868 0.029 0.000 0.860 232 T HN 0.605 8.845 8.240 -0.000 0.000 0.449 233 A N -0.348 122.501 122.820 0.049 0.000 2.168 233 A HA 0.192 4.512 4.320 0.000 0.000 0.215 233 A C 1.613 179.235 177.584 0.063 0.000 1.152 233 A CA 0.866 52.931 52.037 0.047 0.000 0.716 233 A CB -0.051 18.970 19.000 0.036 0.000 0.794 233 A HN 0.424 8.574 8.150 -0.000 0.000 0.465 234 L N -2.292 118.985 121.223 0.090 0.000 3.086 234 L HA 0.215 4.555 4.340 0.000 0.000 0.274 234 L C 1.790 178.792 176.870 0.220 0.000 1.184 234 L CA 0.498 55.426 54.840 0.146 0.000 1.002 234 L CB 0.241 42.376 42.059 0.127 0.000 1.383 234 L HN 0.149 8.379 8.230 -0.000 0.000 0.582 235 V N 0.197 120.197 119.914 0.144 0.000 2.667 235 V HA -0.175 3.945 4.120 0.000 0.000 0.252 235 V C 2.136 178.292 176.094 0.102 0.000 1.065 235 V CA 1.391 63.762 62.300 0.118 0.000 1.083 235 V CB -0.091 31.776 31.823 0.072 0.000 0.692 235 V HN 0.479 8.669 8.190 -0.000 0.000 0.468 236 N N -0.461 118.307 118.700 0.114 0.000 2.120 236 N HA -0.223 4.517 4.740 0.000 0.000 0.188 236 N C 1.384 176.966 175.510 0.119 0.000 1.024 236 N CA 1.975 55.080 53.050 0.092 0.000 0.852 236 N CB -0.543 37.996 38.487 0.087 0.000 1.003 236 N HN 0.807 9.187 8.380 -0.000 0.000 0.424 237 W N 1.862 123.168 121.300 0.010 0.000 2.358 237 W HA -0.114 4.546 4.660 0.000 0.000 0.303 237 W C 1.829 178.354 176.519 0.009 0.000 1.208 237 W CA 0.947 58.297 57.345 0.009 0.000 1.274 237 W CB -0.393 29.073 29.460 0.010 0.000 1.138 237 W HN -0.221 7.959 8.180 -0.000 0.000 0.515 238 V N 1.342 121.204 119.914 -0.087 0.000 2.255 238 V HA -0.367 3.754 4.120 0.000 0.000 0.247 238 V C 2.640 178.566 176.094 -0.281 0.000 1.051 238 V CA 2.281 64.388 62.300 -0.322 0.000 1.018 238 V CB -1.205 30.590 31.823 -0.048 0.000 0.641 238 V HN 0.212 8.402 8.190 -0.000 0.000 0.445 239 Q N -0.177 119.544 119.800 -0.133 0.000 2.096 239 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 239 Q C 2.290 178.213 176.000 -0.128 0.000 0.982 239 Q CA 1.861 57.604 55.803 -0.100 0.000 0.850 239 Q CB -0.411 28.302 28.738 -0.041 0.000 0.901 239 Q HN 0.733 9.003 8.270 -0.000 0.000 0.422 240 Q N -0.501 119.214 119.800 -0.143 0.000 2.079 240 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 240 Q C 2.108 177.988 176.000 -0.201 0.000 0.974 240 Q CA 1.718 57.442 55.803 -0.132 0.000 0.840 240 Q CB -0.088 28.601 28.738 -0.081 0.000 0.898 240 Q HN 0.367 8.637 8.270 -0.000 0.000 0.430 241 T N 1.590 115.919 114.554 -0.375 0.000 2.746 241 T HA -0.111 4.239 4.350 0.000 0.000 0.267 241 T C 1.858 176.412 174.700 -0.244 0.000 1.039 241 T CA 0.981 62.843 62.100 -0.397 0.000 1.142 241 T CB -0.209 68.211 68.868 -0.747 0.000 0.866 241 T HN 0.184 8.424 8.240 -0.000 0.000 0.444 242 L N 0.880 121.970 121.223 -0.222 0.000 2.056 242 L HA -0.031 4.309 4.340 0.000 0.000 0.207 242 L C 3.165 179.976 176.870 -0.098 0.000 1.078 242 L CA 1.214 55.971 54.840 -0.139 0.000 0.749 242 L CB -0.950 41.038 42.059 -0.118 0.000 0.901 242 L HN 0.244 8.474 8.230 -0.000 0.000 0.433 243 A N 0.455 123.218 122.820 -0.094 0.000 1.908 243 A HA -0.159 4.161 4.320 0.000 0.000 0.218 243 A C 2.420 179.970 177.584 -0.056 0.000 1.181 243 A CA 1.941 53.940 52.037 -0.064 0.000 0.627 243 A CB -0.572 18.395 19.000 -0.056 0.000 0.818 243 A HN 0.421 8.571 8.150 -0.000 0.000 0.445 244 A N -1.314 121.466 122.820 -0.068 0.000 2.178 244 A HA 0.179 4.499 4.320 0.000 0.000 0.211 244 A C 0.902 178.457 177.584 -0.047 0.000 1.157 244 A CA 0.221 52.227 52.037 -0.052 0.000 0.780 244 A CB -0.107 18.860 19.000 -0.055 0.000 0.828 244 A HN 0.575 8.725 8.150 -0.000 0.000 0.476 245 N N 0.000 118.665 118.700 -0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 245 N HN 0.000 8.380 8.380 -0.000 0.000 0.667