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 1k9c_1_A DATA FIRST_RESID 188 DATA SEQUENCE SKKIKDPDAA KPEDWDERAK IDDPTDSKPE DWDKPEHIPD PDAKKPEDWD DATA SEQUENCE EEMDGEWEPP VIQNPEYKGE WKPR 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 188 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 188 S C 0.000 174.600 174.600 -0.000 0.000 0.000 188 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 188 S CB 0.000 63.200 63.200 0.000 0.000 0.000 189 K N 0.851 121.251 120.400 -0.000 0.000 2.318 189 K HA 0.511 4.831 4.320 -0.000 0.000 0.265 189 K C -1.971 174.628 176.600 -0.000 0.000 1.055 189 K CA -0.738 55.549 56.287 -0.000 0.000 0.896 189 K CB 2.120 34.620 32.500 -0.001 0.000 1.479 189 K HN 0.359 8.609 8.250 -0.000 0.000 0.449 190 K N 0.640 121.040 120.400 -0.000 0.000 2.444 190 K HA 0.452 4.772 4.320 -0.001 0.000 0.252 190 K C -1.348 175.251 176.600 -0.002 0.000 0.993 190 K CA -0.632 55.654 56.287 -0.001 0.000 0.847 190 K CB 1.943 34.444 32.500 0.000 0.000 1.340 190 K HN 0.030 8.279 8.250 -0.001 0.000 0.446 191 I N 1.514 122.082 120.570 -0.002 0.000 2.750 191 I HA 0.147 4.424 4.170 -0.005 -0.110 0.279 191 I C -1.132 174.982 176.117 -0.004 0.000 1.206 191 I CA -0.607 60.691 61.300 -0.004 0.000 1.101 191 I CB 0.571 38.568 38.000 -0.004 0.000 1.431 191 I HN 0.361 8.570 8.210 -0.002 0.000 0.551 192 K N 6.247 126.645 120.400 -0.003 0.000 2.723 192 K HA 0.217 4.535 4.320 -0.004 0.000 0.229 192 K C -2.079 174.519 176.600 -0.004 0.000 1.022 192 K CA -0.587 55.699 56.287 -0.003 0.000 1.045 192 K CB 1.158 33.658 32.500 0.000 0.000 1.227 192 K HN 0.274 8.522 8.250 -0.004 0.000 0.516 193 D N 3.701 124.095 120.400 -0.009 0.000 2.717 193 D HA 0.234 4.867 4.640 -0.012 0.000 0.223 193 D C -1.827 174.459 176.300 -0.023 0.000 1.240 193 D CA -0.675 53.316 54.000 -0.014 0.000 0.801 193 D CB 0.714 41.505 40.800 -0.014 0.000 1.556 193 D HN -0.367 7.996 8.370 -0.010 0.000 0.462 194 P HA 0.077 4.471 4.420 -0.044 0.000 0.261 194 P C -0.197 177.065 177.300 -0.063 0.000 1.268 194 P CA -0.061 63.008 63.100 -0.053 0.000 0.833 194 P CB 0.962 32.617 31.700 -0.075 0.000 1.231 195 D N 1.244 121.613 120.400 -0.051 0.000 4.541 195 D HA -0.377 4.238 4.640 -0.042 0.000 0.246 195 D C -0.464 175.793 176.300 -0.072 0.000 0.855 195 D CA 2.208 56.177 54.000 -0.052 0.000 1.958 195 D CB -1.211 39.562 40.800 -0.045 0.000 1.116 195 D HN 0.208 8.483 8.370 -0.041 0.071 0.413 196 A N -0.106 122.656 122.820 -0.097 0.000 2.793 196 A HA 0.295 4.552 4.320 -0.104 0.000 0.301 196 A C -1.341 176.121 177.584 -0.203 0.000 1.172 196 A CA -0.135 51.829 52.037 -0.121 0.000 0.973 196 A CB 0.598 19.540 19.000 -0.098 0.000 1.164 196 A HN -0.380 7.661 8.150 -0.093 0.053 0.542 197 A N -0.944 121.738 122.820 -0.230 0.000 6.702 197 A HA -0.196 3.957 4.320 -0.279 0.000 0.279 197 A C -1.312 176.053 177.584 -0.365 0.000 2.141 197 A CA 1.378 53.191 52.037 -0.374 0.000 0.658 197 A CB -0.416 18.173 19.000 -0.684 0.000 1.332 197 A HN 0.080 8.052 8.150 -0.161 0.080 0.388 198 K N -2.956 117.163 120.400 -0.468 0.000 2.592 198 K HA 0.334 4.545 4.320 -0.182 0.000 0.212 198 K C -2.247 174.196 176.600 -0.261 0.000 1.013 198 K CA -2.666 53.470 56.287 -0.252 0.000 1.034 198 K CB 0.528 32.979 32.500 -0.082 0.000 1.292 198 K HN 0.068 7.890 8.250 -0.713 0.000 0.521 199 P HA -0.025 4.511 4.420 0.193 0.000 0.238 199 P C -1.582 175.783 177.300 0.108 0.000 1.729 199 P CA 0.378 63.493 63.100 0.025 0.000 1.055 199 P CB -1.980 29.724 31.700 0.007 0.000 1.980 200 E N -0.418 119.882 120.200 0.165 0.000 2.586 200 E HA 0.068 4.488 4.350 0.118 0.000 0.225 200 E C -0.342 176.357 176.600 0.164 0.000 1.064 200 E CA 0.099 56.577 56.400 0.130 0.000 1.695 200 E CB 1.708 31.450 29.700 0.069 0.000 2.917 200 E HN 0.424 8.876 8.360 0.257 0.062 1.096 201 D N 0.069 120.598 120.400 0.214 0.000 3.118 201 D HA 0.267 4.992 4.640 0.140 0.000 0.286 201 D C -1.696 174.763 176.300 0.264 0.000 1.255 201 D CA 0.113 54.218 54.000 0.175 0.000 0.748 201 D CB 1.513 42.373 40.800 0.101 0.000 1.332 201 D HN -0.379 8.124 8.370 0.223 0.000 0.575 202 W N -1.402 119.900 121.300 0.004 0.000 3.772 202 W HA 0.220 4.881 4.660 0.002 0.000 0.224 202 W C -1.334 175.186 176.519 0.002 0.000 1.009 202 W CA 0.014 57.361 57.345 0.003 0.000 1.889 202 W CB 0.720 30.183 29.460 0.005 0.000 0.909 202 W HN -0.375 8.080 8.180 0.458 0.000 0.794 203 D N -0.804 119.241 120.400 -0.591 0.000 3.003 203 D HA -0.458 3.651 4.640 -0.885 0.000 0.223 203 D C -0.564 175.244 176.300 -0.820 0.000 1.204 203 D CA 0.913 54.491 54.000 -0.705 0.000 0.828 203 D CB -1.505 39.121 40.800 -0.289 0.000 0.918 203 D HN -0.046 7.987 8.370 -0.561 0.000 0.401 204 E N -0.871 118.364 120.200 -1.609 0.000 3.170 204 E HA -0.412 2.830 4.350 -1.847 0.000 0.284 204 E C -1.206 175.139 176.600 -0.426 0.000 0.967 204 E CA 1.216 56.922 56.400 -1.157 0.000 0.919 204 E CB -0.828 28.527 29.700 -0.575 0.000 1.469 204 E HN 0.471 7.223 8.360 -2.681 0.000 0.444 205 R N -4.325 116.066 120.500 -0.182 0.000 3.627 205 R HA -0.370 4.178 4.340 0.176 -0.102 0.281 205 R C -0.937 175.360 176.300 -0.005 0.000 1.140 205 R CA 0.565 56.732 56.100 0.112 0.000 0.761 205 R CB -2.130 28.342 30.300 0.286 0.000 1.181 205 R HN -0.046 7.821 8.270 -0.468 0.122 0.472 206 A N -3.830 118.930 122.820 -0.099 0.000 2.109 206 A HA -0.340 3.963 4.320 -0.124 -0.057 0.556 206 A C -1.723 175.809 177.584 -0.086 0.000 0.434 206 A CA 1.179 53.161 52.037 -0.091 0.000 0.334 206 A CB -0.541 18.431 19.000 -0.046 0.000 3.228 206 A HN -0.042 7.835 8.150 -0.195 0.156 0.445 207 K N 2.052 122.384 120.400 -0.112 0.000 2.270 207 K HA 0.364 4.641 4.320 -0.073 0.000 0.255 207 K C -1.648 174.897 176.600 -0.091 0.000 0.936 207 K CA -0.600 55.629 56.287 -0.097 0.000 0.809 207 K CB 1.208 33.639 32.500 -0.116 0.000 1.131 207 K HN -0.043 8.124 8.250 -0.138 0.000 0.427 208 I N 2.253 122.777 120.570 -0.077 0.000 4.237 208 I HA 0.093 4.212 4.170 -0.084 0.000 0.161 208 I C 0.140 176.209 176.117 -0.080 0.000 0.582 208 I CA -2.049 59.206 61.300 -0.075 0.000 2.408 208 I CB -0.235 37.731 38.000 -0.058 0.000 1.214 208 I HN -0.279 7.891 8.210 -0.066 0.000 0.424 209 D N 0.176 120.535 120.400 -0.068 0.000 3.245 209 D HA -0.274 4.330 4.640 -0.059 0.000 0.196 209 D C -1.025 175.220 176.300 -0.092 0.000 1.370 209 D CA 1.432 55.389 54.000 -0.072 0.000 1.087 209 D CB 0.116 40.876 40.800 -0.068 0.000 0.612 209 D HN 0.080 8.415 8.370 -0.057 0.000 0.704 210 D N 0.817 121.149 120.400 -0.114 0.000 2.586 210 D HA -0.025 4.545 4.640 -0.117 0.000 0.234 210 D C -0.887 175.314 176.300 -0.165 0.000 1.132 210 D CA -0.455 53.458 54.000 -0.144 0.000 0.860 210 D CB -0.580 40.106 40.800 -0.189 0.000 1.159 210 D HN 0.108 8.410 8.370 -0.113 0.000 0.490 211 P HA -0.108 4.237 4.420 -0.125 0.000 0.212 211 P C 0.510 177.706 177.300 -0.173 0.000 1.179 211 P CA 1.668 64.688 63.100 -0.133 0.000 0.898 211 P CB 0.702 32.344 31.700 -0.096 0.000 0.775 212 T N -9.384 105.062 114.554 -0.180 0.000 2.985 212 T HA 0.177 4.509 4.350 -0.240 -0.126 0.254 212 T C 0.112 174.612 174.700 -0.332 0.000 1.021 212 T CA -0.238 61.732 62.100 -0.217 0.000 0.957 212 T CB 0.710 69.505 68.868 -0.122 0.000 1.047 212 T HN -0.384 7.769 8.240 -0.145 0.000 0.511 213 D N 1.913 122.126 120.400 -0.312 0.000 2.363 213 D HA 0.058 4.568 4.640 -0.218 0.000 0.226 213 D C -0.255 175.680 176.300 -0.609 0.000 1.020 213 D CA 1.004 54.821 54.000 -0.304 0.000 0.892 213 D CB 0.041 40.741 40.800 -0.167 0.000 0.900 213 D HN -0.063 8.111 8.370 -0.238 0.052 0.531 214 S N -1.585 113.487 115.700 -1.047 0.000 2.680 214 S HA 0.012 2.303 4.470 -3.631 0.000 0.153 214 S C -2.389 171.237 174.600 -1.622 0.000 1.224 214 S CA -0.086 57.026 58.200 -1.813 0.000 1.197 214 S CB 0.289 62.996 63.200 -0.821 0.000 1.634 214 S HN -0.633 7.067 8.310 -0.815 0.122 0.422 215 K N -0.248 118.906 120.400 -2.078 0.000 6.650 215 K HA -0.158 3.401 4.320 -1.269 0.000 0.632 215 K C -3.219 173.068 176.600 -0.522 0.000 2.550 215 K CA 0.375 55.941 56.287 -1.203 0.000 1.969 215 K CB -0.698 31.303 32.500 -0.832 0.000 2.515 215 K HN -0.638 6.064 8.250 -2.580 0.000 0.176 216 P HA 0.353 4.690 4.420 -0.138 0.000 0.284 216 P C 0.540 177.831 177.300 -0.015 0.000 1.287 216 P CA -0.913 62.132 63.100 -0.092 0.000 0.824 216 P CB 1.156 32.852 31.700 -0.008 0.000 1.180 217 E N -1.373 118.817 120.200 -0.016 0.000 2.472 217 E HA -0.232 4.113 4.350 -0.008 0.000 0.200 217 E C -0.361 176.261 176.600 0.038 0.000 1.046 217 E CA 2.343 58.743 56.400 -0.001 0.000 0.871 217 E CB -0.670 29.017 29.700 -0.023 0.000 0.806 217 E HN 0.341 8.681 8.360 -0.033 0.000 0.533 218 D N -2.568 117.875 120.400 0.071 0.000 2.473 218 D HA -0.000 4.662 4.640 0.037 0.000 0.230 218 D C -0.395 175.966 176.300 0.102 0.000 1.097 218 D CA -0.166 53.873 54.000 0.066 0.000 0.861 218 D CB 0.247 41.076 40.800 0.049 0.000 1.114 218 D HN -0.138 8.175 8.370 0.075 0.102 0.500 219 W N 0.652 121.934 121.300 -0.031 0.000 2.342 219 W HA -0.328 4.322 4.660 -0.015 0.000 0.297 219 W C -0.446 176.024 176.519 -0.082 0.000 1.213 219 W CA 2.202 59.534 57.345 -0.022 0.000 1.251 219 W CB 0.311 29.795 29.460 0.041 0.000 1.136 219 W HN -0.871 7.487 8.180 0.297 0.000 0.526 220 D N -0.510 120.005 120.400 0.190 0.000 2.455 220 D HA -0.052 4.611 4.640 0.037 0.000 0.234 220 D C -0.402 175.827 176.300 -0.118 0.000 1.224 220 D CA 0.204 54.243 54.000 0.065 0.000 0.999 220 D CB -0.857 40.035 40.800 0.154 0.000 1.072 220 D HN -0.298 8.188 8.370 0.238 0.027 0.514 221 K N 5.897 126.079 120.400 -0.363 0.000 2.276 221 K HA 0.059 4.286 4.320 -0.155 0.000 0.259 221 K C -1.878 174.670 176.600 -0.086 0.000 1.001 221 K CA -1.694 54.431 56.287 -0.270 0.000 0.927 221 K CB -0.408 31.869 32.500 -0.372 0.000 0.969 221 K HN -0.475 7.416 8.250 -0.571 0.016 0.490 222 P HA -0.062 4.442 4.420 0.139 0.000 0.265 222 P C -0.523 176.909 177.300 0.219 0.000 1.193 222 P CA 0.349 63.519 63.100 0.117 0.000 0.765 222 P CB 0.774 32.522 31.700 0.081 0.000 0.823 223 E N 1.017 121.340 120.200 0.204 0.000 2.038 223 E HA -0.320 4.044 4.350 0.023 0.000 0.195 223 E C 0.060 176.529 176.600 -0.218 0.000 1.000 223 E CA 3.299 59.661 56.400 -0.064 0.000 0.803 223 E CB 0.043 29.565 29.700 -0.297 0.000 0.750 223 E HN 0.496 8.974 8.360 0.198 0.000 0.448 224 H N -2.696 116.409 119.070 0.059 0.000 2.594 224 H HA 0.331 5.089 4.556 0.020 -0.190 0.304 224 H C 0.314 175.657 175.328 0.026 0.000 1.068 224 H CA -0.620 55.444 56.048 0.027 0.000 1.308 224 H CB 0.144 29.910 29.762 0.008 0.000 1.409 224 H HN -0.410 7.860 8.280 -0.016 0.000 0.460 225 I N -0.082 120.555 120.570 0.112 0.000 2.648 225 I HA 0.675 4.880 4.170 0.057 0.000 0.304 225 I C -2.535 173.607 176.117 0.041 0.000 1.009 225 I CA -3.716 57.621 61.300 0.062 0.000 1.114 225 I CB 2.663 40.687 38.000 0.039 0.000 1.293 225 I HN 0.815 9.091 8.210 0.110 0.000 0.449 226 P HA 0.075 4.628 4.420 -0.040 -0.158 0.275 226 P C -0.657 176.649 177.300 0.010 0.000 1.227 226 P CA -0.796 62.294 63.100 -0.018 0.000 0.781 226 P CB 0.324 31.998 31.700 -0.043 0.000 0.906 227 D N 3.680 124.087 120.400 0.012 0.000 2.479 227 D HA -0.109 4.557 4.640 0.044 0.000 0.257 227 D C -0.294 176.057 176.300 0.085 0.000 1.230 227 D CA -1.193 52.838 54.000 0.052 0.000 0.912 227 D CB 0.813 41.653 40.800 0.067 0.000 1.130 227 D HN 0.061 8.415 8.370 -0.027 0.000 0.515 228 P HA 0.107 4.566 4.420 0.066 0.000 0.251 228 P C -0.755 176.576 177.300 0.051 0.000 1.223 228 P CA 0.427 63.560 63.100 0.055 0.000 0.796 228 P CB 0.645 32.364 31.700 0.031 0.000 1.068 229 D N 0.321 120.754 120.400 0.055 0.000 2.149 229 D HA -0.097 4.560 4.640 0.029 0.000 0.206 229 D C -0.036 176.296 176.300 0.053 0.000 0.967 229 D CA 0.422 54.449 54.000 0.044 0.000 0.848 229 D CB 1.022 41.847 40.800 0.041 0.000 0.998 229 D HN 0.269 8.982 8.370 0.066 -0.303 0.474 230 A N -0.520 122.363 122.820 0.106 0.000 2.366 230 A HA -0.019 4.328 4.320 0.044 0.000 0.249 230 A C -1.693 175.948 177.584 0.095 0.000 1.084 230 A CA 0.247 52.364 52.037 0.133 0.000 0.794 230 A CB 1.562 20.767 19.000 0.342 0.000 1.034 230 A HN -0.409 8.268 8.150 0.126 -0.452 0.491 231 K N -1.193 119.081 120.400 -0.209 0.000 3.017 231 K HA 0.042 4.285 4.320 -0.127 0.000 0.178 231 K C -1.209 174.924 176.600 -0.777 0.000 1.103 231 K CA -0.275 55.819 56.287 -0.322 0.000 1.084 231 K CB 1.111 33.528 32.500 -0.138 0.000 0.711 231 K HN 0.103 8.166 8.250 -0.312 0.000 0.416 232 K N -0.046 119.230 120.400 -1.874 0.000 7.036 232 K HA -0.263 2.030 4.320 -3.378 0.000 0.759 232 K C -2.724 173.386 176.600 -0.816 0.000 2.417 232 K CA 0.087 55.233 56.287 -1.901 0.000 1.750 232 K CB -0.294 31.507 32.500 -1.166 0.000 1.984 232 K HN -0.313 6.358 8.250 -2.633 0.000 0.300 233 P HA 0.044 4.353 4.420 -0.184 0.000 0.267 233 P C 0.655 177.903 177.300 -0.086 0.000 1.200 233 P CA -0.444 62.547 63.100 -0.183 0.000 0.772 233 P CB 0.646 32.347 31.700 0.001 0.000 0.855 234 E N 0.623 120.789 120.200 -0.058 0.000 2.209 234 E HA -0.352 3.981 4.350 -0.027 0.000 0.196 234 E C 0.001 176.609 176.600 0.013 0.000 0.993 234 E CA 2.387 58.773 56.400 -0.023 0.000 0.819 234 E CB -0.707 28.977 29.700 -0.026 0.000 0.745 234 E HN 0.559 8.882 8.360 -0.061 0.000 0.477 235 D N -3.071 117.345 120.400 0.027 0.000 2.349 235 D HA -0.066 4.576 4.640 0.004 0.000 0.224 235 D C -0.669 175.662 176.300 0.051 0.000 1.029 235 D CA 0.033 54.051 54.000 0.029 0.000 0.879 235 D CB -0.623 40.195 40.800 0.029 0.000 0.906 235 D HN -0.162 8.192 8.370 0.019 0.027 0.528 236 W N 1.059 122.314 121.300 -0.075 0.000 2.218 236 W HA -0.175 4.478 4.660 -0.012 0.000 0.326 236 W C -1.089 175.421 176.519 -0.016 0.000 1.276 236 W CA 0.891 58.208 57.345 -0.046 0.000 1.210 236 W CB 0.792 30.194 29.460 -0.097 0.000 1.143 236 W HN -0.556 7.545 8.180 0.186 0.190 0.563 237 D N 4.677 124.649 120.400 -0.713 0.000 2.686 237 D HA 0.154 4.715 4.640 -0.132 0.000 0.249 237 D C -0.680 175.337 176.300 -0.472 0.000 1.260 237 D CA -0.830 52.931 54.000 -0.399 0.000 0.910 237 D CB 2.653 43.278 40.800 -0.292 0.000 1.323 237 D HN -0.096 7.349 8.370 -1.541 0.000 0.561 238 E N 5.582 125.758 120.200 -0.040 0.000 2.427 238 E HA -0.104 4.540 4.350 0.238 -0.151 0.196 238 E C 0.751 177.368 176.600 0.029 0.000 1.028 238 E CA 1.811 58.291 56.400 0.133 0.000 0.864 238 E CB 0.237 30.087 29.700 0.251 0.000 0.813 238 E HN 0.542 8.932 8.360 0.050 0.000 0.514 239 E N -2.284 117.894 120.200 -0.038 0.000 2.472 239 E HA -0.096 4.248 4.350 -0.010 0.000 0.196 239 E C 0.322 176.876 176.600 -0.077 0.000 1.033 239 E CA 0.900 57.278 56.400 -0.037 0.000 0.886 239 E CB 0.290 29.976 29.700 -0.024 0.000 0.944 239 E HN -0.112 8.513 8.360 -0.066 -0.305 0.492 240 M N -0.390 119.119 119.600 -0.152 0.000 2.398 240 M HA -0.027 4.379 4.480 -0.124 0.000 0.261 240 M C 0.620 176.818 176.300 -0.169 0.000 1.125 240 M CA 2.338 57.530 55.300 -0.181 0.000 1.183 240 M CB 1.077 33.515 32.600 -0.271 0.000 1.322 240 M HN -0.615 7.373 8.290 -0.203 0.179 0.467 241 D N -4.833 115.431 120.400 -0.226 0.000 2.480 241 D HA 0.189 4.790 4.640 -0.064 0.000 0.243 241 D C -0.214 176.132 176.300 0.076 0.000 1.120 241 D CA -0.344 53.587 54.000 -0.116 0.000 0.835 241 D CB 2.930 43.568 40.800 -0.269 0.000 1.204 241 D HN -0.493 7.663 8.370 -0.356 0.000 0.513 242 G N -0.162 108.710 108.800 0.120 0.000 2.566 242 G HA2 -0.315 3.855 3.960 0.164 0.000 0.599 242 G HA3 -0.315 3.765 3.960 0.200 0.000 0.599 242 G C -2.185 173.002 174.900 0.479 0.000 1.292 242 G CA -0.530 44.708 45.100 0.231 0.000 0.922 242 G HN -0.997 7.216 8.290 0.022 0.090 0.514 243 E N -0.271 120.139 120.200 0.349 0.000 2.442 243 E HA -0.246 4.340 4.350 0.394 0.000 0.262 243 E C -0.451 176.312 176.600 0.271 0.000 1.004 243 E CA -0.099 56.495 56.400 0.324 0.000 0.928 243 E CB 0.731 30.521 29.700 0.151 0.000 0.937 243 E HN 0.199 8.694 8.360 0.225 0.000 0.446 244 W N 5.105 126.232 121.300 -0.289 0.000 2.238 244 W HA -0.020 4.026 4.660 -1.023 0.000 0.321 244 W C -0.658 175.625 176.519 -0.393 0.000 1.293 244 W CA 0.896 57.740 57.345 -0.835 0.000 1.204 244 W CB 0.507 29.134 29.460 -1.389 0.000 1.167 244 W HN 0.231 8.460 8.180 0.083 0.000 0.553 245 E N 7.090 126.691 120.200 -0.998 0.000 2.227 245 E HA 0.335 4.166 4.350 -0.864 0.000 0.268 245 E C -1.966 173.447 176.600 -1.978 0.000 0.907 245 E CA -3.175 52.564 56.400 -1.100 0.000 0.786 245 E CB 1.212 30.568 29.700 -0.575 0.000 1.191 245 E HN -0.214 7.436 8.360 -1.183 0.000 0.411 246 P HA 0.223 3.981 4.420 -1.104 0.000 0.272 246 P C -2.314 174.669 177.300 -0.528 0.000 1.240 246 P CA -1.544 60.900 63.100 -1.094 0.000 0.791 246 P CB -0.483 30.899 31.700 -0.529 0.000 0.978 247 P HA 0.003 4.316 4.420 -0.178 0.000 0.271 247 P C -0.987 176.243 177.300 -0.117 0.000 1.218 247 P CA -0.866 62.138 63.100 -0.160 0.000 0.780 247 P CB 0.532 32.186 31.700 -0.077 0.000 0.901 248 V N 0.744 120.603 119.914 -0.093 0.000 2.530 248 V HA 0.097 4.359 4.120 -0.018 -0.153 0.282 248 V C 0.281 176.385 176.094 0.017 0.000 1.048 248 V CA -0.839 61.442 62.300 -0.031 0.000 0.997 248 V CB -0.520 31.281 31.823 -0.036 0.000 0.987 248 V HN 0.053 8.178 8.190 -0.109 0.000 0.477 249 I N 3.667 124.277 120.570 0.066 0.000 3.170 249 I HA 0.566 4.795 4.170 0.098 0.000 0.312 249 I C -1.766 174.433 176.117 0.138 0.000 1.085 249 I CA -2.666 58.689 61.300 0.092 0.000 0.999 249 I CB 3.401 41.431 38.000 0.050 0.000 1.233 249 I HN 0.924 9.172 8.210 0.063 0.000 0.467 250 Q N 1.076 120.937 119.800 0.101 0.000 2.332 250 Q HA -0.138 4.335 4.340 -0.039 -0.157 0.263 250 Q C 0.529 176.536 176.000 0.012 0.000 0.979 250 Q CA 0.860 56.671 55.803 0.014 0.000 0.885 250 Q CB 0.366 29.090 28.738 -0.022 0.000 1.218 250 Q HN 0.181 8.501 8.270 0.084 0.000 0.405 251 N N 6.029 124.733 118.700 0.006 0.000 2.427 251 N HA -0.016 4.745 4.740 0.035 0.000 0.269 251 N C -0.451 175.080 175.510 0.036 0.000 1.235 251 N CA -1.230 51.845 53.050 0.042 0.000 0.934 251 N CB 0.451 39.004 38.487 0.111 0.000 1.121 251 N HN 0.347 8.709 8.380 -0.031 0.000 0.480 252 P HA -0.033 4.393 4.420 0.010 0.000 0.225 252 P C -0.488 176.829 177.300 0.027 0.000 1.156 252 P CA 1.526 64.636 63.100 0.017 0.000 0.787 252 P CB 0.473 32.179 31.700 0.010 0.000 0.802 253 E N -4.070 116.148 120.200 0.030 0.000 2.330 253 E HA -0.063 4.292 4.350 0.009 0.000 0.200 253 E C -0.661 175.955 176.600 0.027 0.000 0.922 253 E CA -0.813 55.592 56.400 0.008 0.000 0.935 253 E CB 0.327 30.006 29.700 -0.035 0.000 0.917 253 E HN -0.273 8.315 8.360 0.027 -0.212 0.491 254 Y N 4.059 124.303 120.300 -0.093 0.000 2.818 254 Y HA -0.463 4.019 4.550 -0.114 0.000 0.185 254 Y C 0.060 175.895 175.900 -0.107 0.000 1.595 254 Y CA 0.796 58.839 58.100 -0.095 0.000 1.115 254 Y CB -0.673 37.749 38.460 -0.063 0.000 1.693 254 Y HN -0.309 8.393 8.280 0.106 -0.359 0.308 255 K N 5.125 125.241 120.400 -0.474 0.000 2.074 255 K HA -0.397 3.739 4.320 -0.306 0.000 0.209 255 K C 0.678 177.235 176.600 -0.071 0.000 1.048 255 K CA 2.236 58.256 56.287 -0.445 0.000 0.926 255 K CB 0.239 32.049 32.500 -1.150 0.000 0.713 255 K HN 0.405 8.279 8.250 -0.626 0.000 0.444 256 G N -3.316 105.422 108.800 -0.104 0.000 2.596 256 G HA2 -0.441 3.779 3.960 0.434 0.000 0.304 256 G HA3 -0.441 3.777 3.960 0.430 0.000 0.304 256 G C -0.702 174.474 174.900 0.459 0.000 1.189 256 G CA 0.321 45.617 45.100 0.327 0.000 0.986 256 G HN -0.032 7.860 8.290 -0.663 0.000 0.548 257 E N 4.889 125.299 120.200 0.350 0.000 2.238 257 E HA -0.233 4.292 4.350 0.292 0.000 0.264 257 E C -0.607 176.164 176.600 0.285 0.000 1.136 257 E CA -0.906 55.662 56.400 0.280 0.000 0.929 257 E CB -1.156 28.638 29.700 0.156 0.000 1.010 257 E HN 0.030 8.556 8.360 0.277 0.000 0.440 258 W N 5.978 127.289 121.300 0.019 0.000 2.193 258 W HA -0.190 4.038 4.660 -0.720 0.000 0.338 258 W C -1.498 174.844 176.519 -0.295 0.000 1.310 258 W CA 1.046 58.057 57.345 -0.556 0.000 1.243 258 W CB 0.753 29.535 29.460 -1.131 0.000 1.165 258 W HN 0.009 8.370 8.180 0.303 0.000 0.566 259 K N 4.990 124.190 120.400 -2.000 0.000 2.556 259 K HA 0.292 3.574 4.320 -1.731 0.000 0.274 259 K C -2.409 173.042 176.600 -1.915 0.000 0.966 259 K CA -3.183 52.078 56.287 -1.710 0.000 0.865 259 K CB 1.913 34.019 32.500 -0.656 0.000 1.444 259 K HN -0.426 6.387 8.250 -2.396 0.000 0.433 260 P HA 0.131 4.398 4.420 -0.256 0.000 0.260 260 P C -1.320 175.822 177.300 -0.263 0.000 1.651 260 P CA 0.106 62.955 63.100 -0.417 0.000 1.139 260 P CB -0.536 31.119 31.700 -0.074 0.000 1.756 261 R N 0.000 120.360 120.500 -0.233 0.000 0.000 261 R HA 0.000 4.297 4.340 -0.072 0.000 0.000 261 R CA 0.000 56.033 56.100 -0.111 0.000 0.000 261 R CB 0.000 30.222 30.300 -0.130 0.000 0.000 261 R HN 0.000 8.095 8.270 -0.291 0.000 0.000