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 1z00_1_A DATA FIRST_RESID 219 DATA SEQUENCE MADLLMEKLE QDFVSRVTEC LTTVKSVNKT DSQTLLTTFG SLEQLIAASR DATA SEQUENCE EDLALCPGLG PQKARRLFDV LHEPFLKVPG GLEH 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 219 M HA 0.000 4.466 4.480 -0.023 0.000 0.227 219 M C 0.000 176.286 176.300 -0.024 0.000 1.140 219 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 219 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 220 A N 3.611 126.411 122.820 -0.034 0.000 1.874 220 A HA -0.019 4.279 4.320 -0.038 0.000 0.214 220 A C 0.102 177.665 177.584 -0.035 0.000 1.189 220 A CA 1.514 53.525 52.037 -0.044 0.000 0.615 220 A CB 0.152 19.109 19.000 -0.072 0.000 0.830 220 A HN 0.386 8.514 8.150 -0.036 0.000 0.443 221 D N -1.704 118.677 120.400 -0.032 0.000 2.344 221 D HA -0.076 4.551 4.640 -0.021 0.000 0.242 221 D C 0.173 176.466 176.300 -0.013 0.000 1.159 221 D CA 0.448 54.435 54.000 -0.022 0.000 0.859 221 D CB -0.976 39.811 40.800 -0.022 0.000 0.925 221 D HN 0.314 8.664 8.370 -0.034 0.000 0.510 222 L N -0.488 120.728 121.223 -0.012 0.000 2.191 222 L HA -0.158 4.177 4.340 -0.008 0.000 0.212 222 L C -0.281 176.587 176.870 -0.002 0.000 1.103 222 L CA 1.857 56.693 54.840 -0.007 0.000 0.769 222 L CB 0.678 42.733 42.059 -0.006 0.000 0.908 222 L HN -0.342 7.707 8.230 -0.015 0.171 0.438 223 L N -5.471 115.752 121.223 -0.000 0.000 2.703 223 L HA 0.162 4.505 4.340 0.004 0.000 0.257 223 L C -0.994 175.882 176.870 0.010 0.000 0.923 223 L CA 0.320 55.163 54.840 0.005 0.000 0.936 223 L CB 2.130 44.194 42.059 0.007 0.000 1.482 223 L HN -0.895 7.284 8.230 -0.003 0.050 0.432 224 M N 2.162 121.770 119.600 0.013 0.000 2.435 224 M HA 0.033 4.525 4.480 0.020 0.000 0.265 224 M C 0.660 176.979 176.300 0.031 0.000 1.104 224 M CA 2.978 58.291 55.300 0.021 0.000 1.140 224 M CB -0.237 32.375 32.600 0.019 0.000 1.372 224 M HN 0.192 8.489 8.290 0.011 0.000 0.456 225 E N 0.453 120.668 120.200 0.025 0.000 2.153 225 E HA -0.205 4.162 4.350 0.028 0.000 0.194 225 E C 1.975 178.594 176.600 0.030 0.000 0.988 225 E CA 2.837 59.253 56.400 0.026 0.000 0.811 225 E CB -1.290 28.421 29.700 0.019 0.000 0.746 225 E HN 0.605 8.976 8.360 0.019 0.000 0.466 226 K N -3.264 117.153 120.400 0.029 0.000 2.352 226 K HA 0.048 4.388 4.320 0.033 0.000 0.194 226 K C 1.671 178.298 176.600 0.046 0.000 1.038 226 K CA 0.127 56.434 56.287 0.032 0.000 1.023 226 K CB -0.367 32.147 32.500 0.023 0.000 0.840 226 K HN -0.056 8.187 8.250 0.024 0.021 0.519 227 L N 1.609 122.860 121.223 0.046 0.000 2.017 227 L HA -0.334 4.032 4.340 0.043 0.000 0.208 227 L C 0.927 177.875 176.870 0.130 0.000 1.073 227 L CA 3.547 58.421 54.840 0.058 0.000 0.745 227 L CB -0.302 41.775 42.059 0.030 0.000 0.894 227 L HN -0.295 7.839 8.230 0.036 0.118 0.432 228 E N -2.283 117.994 120.200 0.129 0.000 2.106 228 E HA -0.425 4.095 4.350 0.283 0.000 0.192 228 E C 2.212 178.886 176.600 0.123 0.000 0.984 228 E CA 2.902 59.401 56.400 0.164 0.000 0.806 228 E CB -0.955 28.806 29.700 0.101 0.000 0.750 228 E HN -0.227 8.187 8.360 0.090 0.000 0.458 229 Q N -0.870 118.980 119.800 0.083 0.000 2.046 229 Q HA -0.297 4.066 4.340 0.040 0.000 0.200 229 Q C 2.490 178.533 176.000 0.071 0.000 0.975 229 Q CA 2.660 58.497 55.803 0.057 0.000 0.836 229 Q CB -0.547 28.215 28.738 0.040 0.000 0.896 229 Q HN -0.296 7.922 8.270 0.075 0.096 0.428 230 D N 0.094 120.549 120.400 0.091 0.000 2.117 230 D HA -0.238 4.443 4.640 0.069 0.000 0.198 230 D C 1.968 178.367 176.300 0.165 0.000 0.982 230 D CA 3.447 57.504 54.000 0.095 0.000 0.828 230 D CB 0.093 40.935 40.800 0.071 0.000 0.967 230 D HN -0.007 8.416 8.370 0.087 0.000 0.464 231 F N 1.363 121.316 119.950 0.004 0.000 2.069 231 F HA -0.391 4.137 4.527 0.003 0.000 0.298 231 F C 1.049 176.853 175.800 0.008 0.000 1.113 231 F CA 1.773 59.776 58.000 0.005 0.000 1.214 231 F CB -0.035 38.969 39.000 0.006 0.000 0.978 231 F HN -0.010 8.457 8.300 0.279 0.000 0.474 232 V N -3.758 116.137 119.914 -0.031 0.000 2.490 232 V HA -0.491 3.451 4.120 -0.297 0.000 0.250 232 V C 1.936 178.004 176.094 -0.044 0.000 1.061 232 V CA 4.327 66.542 62.300 -0.141 0.000 1.064 232 V CB -1.527 30.233 31.823 -0.105 0.000 0.670 232 V HN 0.289 8.509 8.190 0.051 0.000 0.461 233 S N 2.500 118.209 115.700 0.016 0.000 2.348 233 S HA -0.308 4.167 4.470 0.010 0.000 0.221 233 S C 1.883 176.504 174.600 0.035 0.000 1.033 233 S CA 4.636 62.850 58.200 0.024 0.000 1.010 233 S CB -0.283 62.939 63.200 0.036 0.000 0.891 233 S HN -0.438 7.799 8.310 0.041 0.098 0.442 234 R N 0.401 120.945 120.500 0.073 0.000 2.081 234 R HA -0.210 4.165 4.340 0.059 0.000 0.235 234 R C 2.816 179.157 176.300 0.069 0.000 1.131 234 R CA 2.178 58.328 56.100 0.084 0.000 0.960 234 R CB -0.588 29.792 30.300 0.134 0.000 0.856 234 R HN 0.147 8.480 8.270 0.104 0.000 0.436 235 V N -2.302 117.647 119.914 0.057 0.000 2.427 235 V HA -0.330 3.816 4.120 0.043 0.000 0.248 235 V C 1.292 177.379 176.094 -0.012 0.000 1.051 235 V CA 4.158 66.463 62.300 0.007 0.000 1.048 235 V CB -1.058 30.711 31.823 -0.091 0.000 0.666 235 V HN 0.214 8.444 8.190 0.067 0.000 0.456 236 T N 3.820 118.364 114.554 -0.017 0.000 2.652 236 T HA -0.423 3.919 4.350 -0.013 0.000 0.267 236 T C 2.012 176.714 174.700 0.003 0.000 1.039 236 T CA 5.663 67.758 62.100 -0.009 0.000 1.153 236 T CB -0.231 68.632 68.868 -0.009 0.000 0.863 236 T HN -0.298 7.928 8.240 -0.022 0.000 0.428 237 E N 0.682 120.888 120.200 0.010 0.000 2.150 237 E HA -0.193 4.164 4.350 0.012 0.000 0.193 237 E C 2.046 178.655 176.600 0.014 0.000 0.985 237 E CA 2.263 58.672 56.400 0.014 0.000 0.814 237 E CB -0.702 29.008 29.700 0.017 0.000 0.752 237 E HN -0.439 7.929 8.360 0.013 0.000 0.466 238 C N -0.451 118.859 119.300 0.016 0.000 2.432 238 C HA -0.376 4.094 4.460 0.017 0.000 0.277 238 C C 1.886 176.878 174.990 0.003 0.000 1.249 238 C CA 5.340 64.366 59.018 0.013 0.000 1.725 238 C CB -0.586 27.165 27.740 0.018 0.000 2.028 238 C HN -0.428 7.684 8.230 0.018 0.128 0.477 239 L N -2.234 118.988 121.223 -0.001 0.000 2.109 239 L HA -0.203 4.130 4.340 -0.012 0.000 0.207 239 L C 2.041 178.916 176.870 0.008 0.000 1.086 239 L CA 2.791 57.630 54.840 -0.002 0.000 0.760 239 L CB -0.582 41.477 42.059 0.001 0.000 0.910 239 L HN 0.117 8.346 8.230 -0.001 0.000 0.437 240 T N -7.082 107.478 114.554 0.011 0.000 3.194 240 T HA -0.054 4.421 4.350 0.016 -0.116 0.251 240 T C 0.916 175.625 174.700 0.015 0.000 1.132 240 T CA 0.425 62.533 62.100 0.014 0.000 1.028 240 T CB -0.462 68.414 68.868 0.012 0.000 0.976 240 T HN -0.381 7.751 8.240 0.009 0.113 0.535 241 T N 0.339 114.902 114.554 0.015 0.000 2.822 241 T HA -0.269 4.093 4.350 0.019 0.000 0.270 241 T C 0.718 175.430 174.700 0.020 0.000 1.064 241 T CA 2.280 64.390 62.100 0.018 0.000 1.131 241 T CB -0.027 68.852 68.868 0.019 0.000 0.858 241 T HN -0.552 7.497 8.240 0.012 0.198 0.483 242 V N -1.796 118.130 119.914 0.020 0.000 2.743 242 V HA 0.230 4.364 4.120 0.023 0.000 0.301 242 V C -0.243 175.863 176.094 0.021 0.000 1.057 242 V CA -2.363 59.951 62.300 0.023 0.000 1.006 242 V CB 1.431 33.272 31.823 0.029 0.000 1.024 242 V HN -0.925 7.245 8.190 0.019 0.031 0.473 243 K N 2.661 123.073 120.400 0.020 0.000 2.032 243 K HA -0.310 4.019 4.320 0.016 0.000 0.209 243 K C 0.714 177.325 176.600 0.017 0.000 1.048 243 K CA 2.205 58.502 56.287 0.017 0.000 0.927 243 K CB -0.274 32.235 32.500 0.016 0.000 0.712 243 K HN 0.324 8.587 8.250 0.021 0.000 0.441 244 S N -1.908 113.804 115.700 0.020 0.000 2.355 244 S HA -0.195 4.285 4.470 0.017 0.000 0.222 244 S C 0.310 174.923 174.600 0.021 0.000 1.031 244 S CA 1.365 59.576 58.200 0.019 0.000 0.993 244 S CB -0.066 63.147 63.200 0.022 0.000 0.859 244 S HN -0.341 7.982 8.310 0.021 0.000 0.453 245 V N 2.146 122.075 119.914 0.024 0.000 2.493 245 V HA -0.104 4.032 4.120 0.027 0.000 0.292 245 V C -1.103 175.003 176.094 0.020 0.000 1.016 245 V CA 0.767 63.082 62.300 0.025 0.000 1.097 245 V CB 0.216 32.055 31.823 0.027 0.000 0.947 245 V HN -0.336 7.869 8.190 0.025 0.000 0.479 246 N N 7.193 125.904 118.700 0.019 0.000 2.906 246 N HA 0.145 4.893 4.740 0.014 0.000 0.327 246 N C 0.719 176.238 175.510 0.014 0.000 1.344 246 N CA -0.980 52.079 53.050 0.015 0.000 0.823 246 N CB 3.475 41.969 38.487 0.013 0.000 1.351 246 N HN -0.007 8.386 8.380 0.020 0.000 0.604 247 K N -0.627 119.779 120.400 0.011 0.000 2.211 247 K HA -0.177 4.148 4.320 0.008 0.000 0.204 247 K C 1.720 178.325 176.600 0.009 0.000 1.047 247 K CA 3.003 59.295 56.287 0.008 0.000 0.935 247 K CB -0.587 31.917 32.500 0.006 0.000 0.728 247 K HN 0.425 8.681 8.250 0.010 0.000 0.452 248 T N 1.542 116.102 114.554 0.011 0.000 2.684 248 T HA -0.377 3.979 4.350 0.009 0.000 0.267 248 T C 1.924 176.634 174.700 0.017 0.000 1.036 248 T CA 4.554 66.661 62.100 0.011 0.000 1.148 248 T CB -0.517 68.357 68.868 0.011 0.000 0.863 248 T HN -0.185 8.036 8.240 0.011 0.025 0.436 249 D N 1.819 122.232 120.400 0.023 0.000 2.183 249 D HA -0.161 4.501 4.640 0.037 0.000 0.203 249 D C 1.861 178.186 176.300 0.040 0.000 0.969 249 D CA 2.819 56.840 54.000 0.035 0.000 0.842 249 D CB -0.201 40.622 40.800 0.039 0.000 0.957 249 D HN -0.384 7.913 8.370 0.021 0.085 0.484 250 S N 0.754 116.470 115.700 0.027 0.000 2.353 250 S HA -0.374 4.111 4.470 0.025 0.000 0.222 250 S C 2.069 176.680 174.600 0.019 0.000 1.035 250 S CA 3.740 61.952 58.200 0.020 0.000 1.025 250 S CB -0.424 62.780 63.200 0.007 0.000 0.902 250 S HN -0.348 7.870 8.310 0.021 0.104 0.440 251 Q N -0.608 119.199 119.800 0.011 0.000 2.170 251 Q HA -0.315 4.023 4.340 -0.004 0.000 0.203 251 Q C 2.228 178.237 176.000 0.015 0.000 0.976 251 Q CA 2.936 58.742 55.803 0.005 0.000 0.858 251 Q CB -0.798 27.940 28.738 -0.000 0.000 0.907 251 Q HN 0.015 8.291 8.270 0.010 0.000 0.433 252 T N 3.692 118.261 114.554 0.026 0.000 2.674 252 T HA -0.292 4.064 4.350 0.010 0.000 0.265 252 T C 1.978 176.713 174.700 0.057 0.000 1.039 252 T CA 4.766 66.883 62.100 0.029 0.000 1.150 252 T CB -0.146 68.743 68.868 0.035 0.000 0.864 252 T HN -0.577 7.573 8.240 0.026 0.106 0.427 253 L N 0.492 121.788 121.223 0.122 0.000 2.217 253 L HA -0.201 4.336 4.340 0.329 0.000 0.211 253 L C 2.221 179.238 176.870 0.245 0.000 1.107 253 L CA 2.715 57.725 54.840 0.284 0.000 0.783 253 L CB -0.878 41.362 42.059 0.302 0.000 0.919 253 L HN 0.471 8.761 8.230 0.100 0.000 0.442 254 L N -0.685 120.597 121.223 0.099 0.000 2.012 254 L HA -0.419 3.943 4.340 0.036 0.000 0.210 254 L C 2.390 179.274 176.870 0.024 0.000 1.073 254 L CA 3.594 58.456 54.840 0.036 0.000 0.748 254 L CB -0.840 41.207 42.059 -0.020 0.000 0.891 254 L HN 0.207 8.378 8.230 0.071 0.101 0.431 255 T N -3.058 111.498 114.554 0.004 0.000 2.985 255 T HA -0.193 4.145 4.350 -0.021 0.000 0.266 255 T C 1.914 176.577 174.700 -0.061 0.000 1.076 255 T CA 3.279 65.365 62.100 -0.024 0.000 1.135 255 T CB -0.030 68.821 68.868 -0.027 0.000 0.890 255 T HN -0.365 7.881 8.240 0.011 0.000 0.480 256 T N 2.809 117.302 114.554 -0.101 0.000 2.735 256 T HA -0.225 3.970 4.350 -0.259 0.000 0.256 256 T C 0.737 175.206 174.700 -0.386 0.000 1.042 256 T CA 3.125 65.036 62.100 -0.314 0.000 1.147 256 T CB 0.545 69.103 68.868 -0.515 0.000 0.865 256 T HN -0.578 7.516 8.240 -0.037 0.123 0.421 257 F N -1.357 118.590 119.950 -0.005 0.000 2.222 257 F HA 0.023 4.555 4.527 0.009 0.000 0.285 257 F C 1.539 177.336 175.800 -0.006 0.000 1.068 257 F CA 1.409 59.410 58.000 0.001 0.000 1.265 257 F CB 0.823 39.827 39.000 0.006 0.000 1.087 257 F HN 0.292 8.568 8.300 0.145 0.111 0.511 258 G N -3.159 105.752 108.800 0.186 0.000 2.176 258 G HA2 -0.436 3.678 3.960 0.012 0.000 0.253 258 G HA3 -0.436 3.555 3.960 0.053 0.000 0.253 258 G C -1.054 173.873 174.900 0.044 0.000 0.979 258 G CA 0.192 45.331 45.100 0.064 0.000 0.641 258 G HN -0.415 8.019 8.290 0.241 0.000 0.530 259 S N -2.445 113.313 115.700 0.097 0.000 2.556 259 S HA 0.198 4.746 4.470 0.131 0.000 0.271 259 S C -0.334 174.327 174.600 0.102 0.000 1.135 259 S CA -2.076 56.199 58.200 0.124 0.000 0.858 259 S CB 1.173 64.465 63.200 0.154 0.000 1.114 259 S HN -0.708 7.640 8.310 0.160 0.059 0.468 260 L N 5.246 126.578 121.223 0.181 0.000 2.093 260 L HA -0.120 4.240 4.340 0.034 0.000 0.208 260 L C 0.766 177.654 176.870 0.030 0.000 1.085 260 L CA 2.879 57.785 54.840 0.109 0.000 0.755 260 L CB -0.137 42.052 42.059 0.217 0.000 0.904 260 L HN 0.566 9.016 8.230 0.367 0.000 0.435 261 E N -0.533 119.702 120.200 0.058 0.000 2.065 261 E HA -0.475 3.877 4.350 0.002 0.000 0.201 261 E C 1.739 178.333 176.600 -0.010 0.000 1.016 261 E CA 4.096 60.509 56.400 0.022 0.000 0.818 261 E CB -0.415 29.313 29.700 0.046 0.000 0.749 261 E HN -0.340 8.087 8.360 0.111 0.000 0.453 262 Q N -3.995 115.812 119.800 0.013 0.000 2.230 262 Q HA -0.246 4.109 4.340 0.026 0.000 0.202 262 Q C 2.039 177.875 176.000 -0.274 0.000 0.963 262 Q CA 2.517 58.323 55.803 0.005 0.000 0.866 262 Q CB -0.879 27.992 28.738 0.221 0.000 0.931 262 Q HN 0.415 8.718 8.270 0.055 0.000 0.452 263 L N -0.642 120.384 121.223 -0.329 0.000 2.027 263 L HA -0.197 3.507 4.340 -1.059 0.000 0.206 263 L C 2.221 178.878 176.870 -0.355 0.000 1.074 263 L CA 2.656 57.183 54.840 -0.522 0.000 0.745 263 L CB -1.108 40.779 42.059 -0.286 0.000 0.898 263 L HN -0.839 7.143 8.230 -0.157 0.154 0.433 264 I N -1.504 118.933 120.570 -0.222 0.000 2.353 264 I HA -0.302 3.717 4.170 -0.252 0.000 0.248 264 I C 0.613 176.602 176.117 -0.213 0.000 1.119 264 I CA 1.680 62.846 61.300 -0.224 0.000 1.417 264 I CB -0.336 37.555 38.000 -0.182 0.000 1.078 264 I HN 0.051 8.159 8.210 -0.170 0.000 0.421 265 A N -1.061 121.682 122.820 -0.128 0.000 2.168 265 A HA -0.134 4.171 4.320 -0.025 0.000 0.215 265 A C 0.071 177.678 177.584 0.039 0.000 1.152 265 A CA 0.460 52.478 52.037 -0.031 0.000 0.716 265 A CB 0.152 19.156 19.000 0.006 0.000 0.794 265 A HN -0.462 7.542 8.150 -0.127 0.070 0.465 266 A N -1.238 121.557 122.820 -0.042 0.000 2.425 266 A HA 0.052 4.634 4.320 0.156 -0.169 0.249 266 A C -0.590 177.128 177.584 0.223 0.000 1.084 266 A CA -0.237 51.829 52.037 0.047 0.000 0.781 266 A CB 1.052 19.902 19.000 -0.250 0.000 1.019 266 A HN -0.701 7.160 8.150 -0.179 0.182 0.490 267 S N 2.196 118.060 115.700 0.273 0.000 2.738 267 S HA 0.223 5.058 4.470 0.610 0.000 0.284 267 S C 1.370 176.134 174.600 0.273 0.000 1.146 267 S CA -1.678 56.740 58.200 0.363 0.000 0.997 267 S CB 1.808 65.139 63.200 0.219 0.000 1.081 267 S HN -0.160 8.293 8.310 0.238 0.000 0.553 268 R N 0.562 121.118 120.500 0.093 0.000 2.096 268 R HA -0.324 4.053 4.340 0.062 0.000 0.235 268 R C 2.884 179.187 176.300 0.005 0.000 1.127 268 R CA 4.055 60.130 56.100 -0.043 0.000 0.968 268 R CB -0.233 29.870 30.300 -0.329 0.000 0.861 268 R HN 0.632 8.861 8.270 -0.067 0.000 0.440 269 E N -0.945 119.257 120.200 0.002 0.000 2.072 269 E HA -0.229 4.123 4.350 0.005 0.000 0.190 269 E C 1.805 178.453 176.600 0.080 0.000 0.982 269 E CA 3.084 59.497 56.400 0.022 0.000 0.803 269 E CB -0.495 29.207 29.700 0.004 0.000 0.755 269 E HN 0.139 8.472 8.360 -0.019 0.015 0.453 270 D N 0.493 120.978 120.400 0.141 0.000 2.144 270 D HA -0.208 4.528 4.640 0.159 0.000 0.199 270 D C 2.477 178.964 176.300 0.312 0.000 0.984 270 D CA 2.910 57.047 54.000 0.228 0.000 0.834 270 D CB -0.035 40.960 40.800 0.325 0.000 0.955 270 D HN -0.514 7.855 8.370 0.140 0.085 0.465 271 L N -2.248 119.149 121.223 0.292 0.000 2.109 271 L HA -0.056 4.556 4.340 0.454 0.000 0.207 271 L C 2.932 179.894 176.870 0.154 0.000 1.086 271 L CA 2.597 57.606 54.840 0.281 0.000 0.760 271 L CB -0.197 41.982 42.059 0.201 0.000 0.910 271 L HN 0.114 8.478 8.230 0.235 0.006 0.437 272 A N -0.141 122.737 122.820 0.097 0.000 1.968 272 A HA -0.123 4.227 4.320 0.050 0.000 0.217 272 A C 1.563 179.167 177.584 0.033 0.000 1.169 272 A CA 2.779 54.847 52.037 0.050 0.000 0.638 272 A CB -0.383 18.631 19.000 0.023 0.000 0.812 272 A HN -0.377 7.733 8.150 0.098 0.099 0.446 273 L N -7.609 113.634 121.223 0.033 0.000 2.456 273 L HA 0.004 4.343 4.340 -0.002 0.000 0.224 273 L C -0.237 176.619 176.870 -0.024 0.000 1.148 273 L CA 0.401 55.242 54.840 0.002 0.000 0.825 273 L CB -1.271 40.787 42.059 -0.001 0.000 0.937 273 L HN -0.144 8.118 8.230 0.054 0.000 0.450 274 C N 0.098 119.390 119.300 -0.015 0.000 2.702 274 C HA -0.070 4.321 4.460 -0.115 0.000 0.411 274 C C 0.359 175.332 174.990 -0.029 0.000 1.286 274 C CA -0.241 58.749 59.018 -0.046 0.000 1.979 274 C CB -0.303 27.443 27.740 0.009 0.000 2.728 274 C HN -0.703 7.367 8.230 0.029 0.178 0.652 275 P HA -0.153 4.250 4.420 -0.028 0.000 0.285 275 P C -1.118 176.175 177.300 -0.012 0.000 1.521 275 P CA 0.479 63.563 63.100 -0.028 0.000 0.792 275 P CB -1.806 29.873 31.700 -0.035 0.000 1.613 276 G N -1.198 107.601 108.800 -0.003 0.000 2.618 276 G HA2 -0.179 3.783 3.960 0.003 0.000 0.234 276 G HA3 -0.179 3.783 3.960 0.002 0.000 0.234 276 G C -1.807 173.102 174.900 0.014 0.000 2.826 276 G CA -0.268 44.835 45.100 0.004 0.000 0.836 276 G HN -0.061 8.082 8.290 -0.002 0.146 0.498 277 L N 0.250 121.486 121.223 0.021 0.000 3.260 277 L HA 0.389 4.748 4.340 0.031 0.000 0.171 277 L C -1.787 175.098 176.870 0.026 0.000 1.315 277 L CA -0.259 54.601 54.840 0.032 0.000 0.886 277 L CB 2.034 44.126 42.059 0.055 0.000 1.431 277 L HN -0.432 7.808 8.230 0.017 0.000 0.583 278 G N -5.307 103.508 108.800 0.025 0.000 2.841 278 G HA2 -0.160 3.807 3.960 0.012 0.000 0.684 278 G HA3 -0.160 3.809 3.960 0.015 0.000 0.684 278 G C -2.315 172.596 174.900 0.019 0.000 1.273 278 G CA -0.749 44.361 45.100 0.017 0.000 0.811 278 G HN -0.607 7.701 8.290 0.031 0.000 0.631 279 P HA -0.239 4.183 4.420 0.004 0.000 0.217 279 P C 1.089 178.391 177.300 0.003 0.000 1.148 279 P CA 1.519 64.618 63.100 -0.000 0.000 0.828 279 P CB 0.517 32.207 31.700 -0.016 0.000 0.783 280 Q N -1.925 117.879 119.800 0.006 0.000 2.030 280 Q HA -0.336 4.006 4.340 0.003 0.000 0.204 280 Q C 2.361 178.375 176.000 0.022 0.000 0.986 280 Q CA 3.396 59.205 55.803 0.009 0.000 0.843 280 Q CB -1.171 27.572 28.738 0.009 0.000 0.904 280 Q HN 0.624 8.866 8.270 0.005 0.031 0.420 281 K N -0.028 120.390 120.400 0.030 0.000 2.103 281 K HA -0.223 4.119 4.320 0.038 0.000 0.204 281 K C 2.315 178.950 176.600 0.057 0.000 1.052 281 K CA 2.464 58.775 56.287 0.040 0.000 0.945 281 K CB -0.310 32.213 32.500 0.039 0.000 0.722 281 K HN -0.628 7.638 8.250 0.026 0.000 0.443 282 A N -0.126 122.730 122.820 0.059 0.000 1.908 282 A HA -0.356 4.026 4.320 0.103 0.000 0.218 282 A C 2.222 179.866 177.584 0.101 0.000 1.181 282 A CA 3.278 55.364 52.037 0.082 0.000 0.627 282 A CB -0.600 18.438 19.000 0.063 0.000 0.818 282 A HN -0.443 7.735 8.150 0.047 0.000 0.445 283 R N -1.966 118.567 120.500 0.054 0.000 2.073 283 R HA -0.265 4.091 4.340 0.026 0.000 0.234 283 R C 2.750 179.127 176.300 0.127 0.000 1.134 283 R CA 2.779 58.911 56.100 0.054 0.000 0.952 283 R CB -0.577 29.722 30.300 -0.002 0.000 0.850 283 R HN 0.076 8.270 8.270 0.031 0.095 0.433 284 R N -0.188 120.366 120.500 0.090 0.000 2.081 284 R HA -0.286 4.105 4.340 0.085 0.000 0.235 284 R C 2.634 178.994 176.300 0.100 0.000 1.131 284 R CA 3.375 59.525 56.100 0.084 0.000 0.960 284 R CB -0.256 30.076 30.300 0.053 0.000 0.856 284 R HN -0.596 7.713 8.270 0.066 0.000 0.436 285 L N -0.542 120.744 121.223 0.104 0.000 2.093 285 L HA -0.321 4.050 4.340 0.050 0.000 0.208 285 L C 1.857 178.810 176.870 0.138 0.000 1.085 285 L CA 2.875 57.768 54.840 0.087 0.000 0.755 285 L CB 0.013 42.110 42.059 0.064 0.000 0.904 285 L HN 0.164 8.453 8.230 0.098 0.000 0.435 286 F N 0.965 120.957 119.950 0.071 0.000 2.161 286 F HA -0.429 4.295 4.527 0.328 0.000 0.300 286 F C 1.563 177.476 175.800 0.188 0.000 1.089 286 F CA 3.319 61.427 58.000 0.180 0.000 1.282 286 F CB 0.210 39.253 39.000 0.072 0.000 1.010 286 F HN 0.184 8.678 8.300 0.323 0.000 0.485 287 D N -1.663 118.888 120.400 0.253 0.000 2.084 287 D HA -0.394 4.315 4.640 0.115 0.000 0.196 287 D C 1.946 178.243 176.300 -0.004 0.000 0.985 287 D CA 3.750 57.821 54.000 0.117 0.000 0.826 287 D CB 0.154 41.020 40.800 0.110 0.000 0.978 287 D HN -0.461 7.982 8.370 0.284 0.098 0.456 288 V N -4.908 115.003 119.914 -0.004 0.000 2.490 288 V HA -0.362 3.726 4.120 -0.055 0.000 0.250 288 V C 1.595 177.604 176.094 -0.140 0.000 1.061 288 V CA 3.592 65.861 62.300 -0.052 0.000 1.064 288 V CB 0.026 31.839 31.823 -0.016 0.000 0.670 288 V HN -0.530 7.682 8.190 0.037 0.000 0.461 289 L N -4.965 116.144 121.223 -0.191 0.000 2.554 289 L HA -0.109 4.045 4.340 -0.310 0.000 0.226 289 L C -0.010 176.427 176.870 -0.721 0.000 1.137 289 L CA 0.593 55.197 54.840 -0.394 0.000 0.863 289 L CB 0.376 42.205 42.059 -0.383 0.000 0.985 289 L HN -0.216 7.827 8.230 -0.110 0.120 0.451 290 H N -5.728 113.116 119.070 -0.377 0.000 3.540 290 H HA 0.232 4.569 4.556 -0.364 0.000 0.259 290 H C -0.480 174.668 175.328 -0.300 0.000 1.197 290 H CA -0.393 55.403 56.048 -0.420 0.000 1.136 290 H CB 2.048 31.365 29.762 -0.741 0.000 1.605 290 H HN -0.488 7.464 8.280 -0.245 0.181 0.657 291 E N 1.814 121.903 120.200 -0.185 0.000 2.204 291 E HA 0.318 4.604 4.350 -0.108 0.000 0.276 291 E C -1.738 174.690 176.600 -0.287 0.000 0.974 291 E CA -3.690 52.615 56.400 -0.159 0.000 0.815 291 E CB 1.308 30.951 29.700 -0.095 0.000 1.119 291 E HN -0.538 7.693 8.360 -0.217 0.000 0.393 292 P HA 0.085 4.250 4.420 -0.424 0.000 0.272 292 P C -0.286 176.853 177.300 -0.268 0.000 1.240 292 P CA -0.443 62.486 63.100 -0.285 0.000 0.791 292 P CB 0.716 32.352 31.700 -0.107 0.000 0.978 293 F N -1.215 118.726 119.950 -0.015 0.000 2.187 293 F HA -0.060 4.458 4.527 -0.015 0.000 0.295 293 F C 1.064 176.859 175.800 -0.007 0.000 1.091 293 F CA 1.901 59.893 58.000 -0.013 0.000 1.308 293 F CB -0.057 38.934 39.000 -0.015 0.000 1.030 293 F HN 0.187 8.363 8.300 -0.207 0.000 0.487 294 L N -4.569 116.760 121.223 0.177 0.000 2.741 294 L HA 0.217 4.617 4.340 0.099 0.000 0.237 294 L C 0.196 177.101 176.870 0.058 0.000 1.178 294 L CA -0.907 53.995 54.840 0.104 0.000 0.973 294 L CB -1.077 41.037 42.059 0.091 0.000 1.255 294 L HN -0.378 7.958 8.230 0.176 0.000 0.498 295 K N -3.778 116.644 120.400 0.037 0.000 10.669 295 K HA -0.395 3.922 4.320 -0.006 0.000 0.523 295 K C -1.145 175.463 176.600 0.013 0.000 0.380 295 K CA 2.569 58.863 56.287 0.011 0.000 1.946 295 K CB -0.697 31.808 32.500 0.008 0.000 0.755 295 K HN -0.363 7.818 8.250 0.038 0.092 1.190 296 V N -0.688 119.243 119.914 0.029 0.000 2.568 296 V HA 0.457 4.789 4.120 0.048 -0.183 0.276 296 V C -1.796 174.331 176.094 0.055 0.000 1.002 296 V CA -2.747 59.582 62.300 0.048 0.000 0.879 296 V CB 1.387 33.247 31.823 0.062 0.000 1.040 296 V HN -0.207 7.958 8.190 0.031 0.044 0.457 297 P HA 0.157 4.603 4.420 0.043 0.000 0.245 297 P C -0.485 176.841 177.300 0.043 0.000 1.212 297 P CA 0.443 63.571 63.100 0.046 0.000 0.774 297 P CB 0.703 32.431 31.700 0.047 0.000 0.999 298 G N -0.698 108.134 108.800 0.053 0.000 4.432 298 G HA2 -0.122 3.864 3.960 0.044 0.000 0.158 298 G HA3 -0.122 3.855 3.960 0.029 0.000 0.158 298 G C -1.422 173.508 174.900 0.050 0.000 1.637 298 G CA -0.218 44.908 45.100 0.043 0.000 0.900 298 G HN -0.184 8.057 8.290 0.065 0.088 0.292 299 G N -0.692 108.132 108.800 0.041 0.000 4.494 299 G HA2 0.264 4.466 3.960 0.084 0.000 0.238 299 G HA3 0.264 4.218 3.960 -0.009 0.000 0.238 299 G C -0.450 174.468 174.900 0.030 0.000 3.102 299 G CA -0.046 45.075 45.100 0.035 0.000 0.616 299 G HN -0.016 8.296 8.290 0.036 0.000 0.237 300 L N -1.768 119.479 121.223 0.040 0.000 2.307 300 L HA 0.142 4.494 4.340 0.020 0.000 0.211 300 L C 0.792 177.680 176.870 0.031 0.000 1.099 300 L CA 1.595 56.451 54.840 0.027 0.000 0.816 300 L CB 0.069 42.141 42.059 0.022 0.000 0.952 300 L HN 0.200 8.461 8.230 0.051 0.000 0.455 301 E N -2.859 117.372 120.200 0.052 0.000 2.433 301 E HA 0.303 4.689 4.350 0.060 0.000 0.264 301 E C -1.379 175.314 176.600 0.154 0.000 0.960 301 E CA -0.738 55.703 56.400 0.068 0.000 0.866 301 E CB 2.069 31.789 29.700 0.034 0.000 1.615 301 E HN -0.337 8.035 8.360 0.061 0.025 0.442 302 H N 0.000 119.071 119.070 0.001 0.000 2.539 302 H HA 0.000 4.558 4.556 0.003 0.000 0.296 302 H CA 0.000 56.050 56.048 0.003 0.000 1.023 302 H CB 0.000 29.764 29.762 0.004 0.000 1.292 302 H HN 0.000 8.346 8.280 0.110 0.000 0.496