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 1vrc_1_D DATA FIRST_RESID 201 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 201 M HA 0.000 4.532 4.480 0.087 0.000 0.227 201 M C 0.000 176.408 176.300 0.181 0.000 1.140 201 M CA 0.000 55.354 55.300 0.091 0.000 0.988 201 M CB 0.000 32.629 32.600 0.048 0.000 1.302 202 F N 3.413 123.353 119.950 -0.016 0.000 2.578 202 F HA 0.498 5.018 4.527 -0.013 0.000 0.311 202 F C -2.661 173.129 175.800 -0.018 0.000 1.094 202 F CA -0.660 57.330 58.000 -0.018 0.000 0.923 202 F CB 4.198 43.183 39.000 -0.024 0.000 1.230 202 F HN 0.462 8.858 8.300 0.161 0.000 0.450 203 Q N 3.233 122.463 119.800 -0.950 0.000 2.482 203 Q HA 0.745 4.973 4.340 -0.467 -0.169 0.286 203 Q C -2.026 173.511 176.000 -0.771 0.000 1.007 203 Q CA -1.475 53.949 55.803 -0.632 0.000 0.801 203 Q CB 4.171 32.732 28.738 -0.295 0.000 1.455 203 Q HN 0.196 7.682 8.270 -1.305 0.000 0.398 204 Q N -2.235 117.302 119.800 -0.439 0.000 2.391 204 Q HA 0.349 4.526 4.340 -0.272 0.000 0.279 204 Q C -2.220 173.694 176.000 -0.144 0.000 1.028 204 Q CA -0.929 54.708 55.803 -0.278 0.000 0.836 204 Q CB 4.971 33.585 28.738 -0.208 0.000 1.414 204 Q HN 0.665 8.748 8.270 -0.311 0.000 0.397 205 E N 2.559 122.700 120.200 -0.099 0.000 2.248 205 E HA 0.762 5.241 4.350 -0.071 -0.172 0.272 205 E C -0.840 175.733 176.600 -0.045 0.000 1.008 205 E CA -0.840 55.520 56.400 -0.067 0.000 0.856 205 E CB 2.033 31.698 29.700 -0.057 0.000 1.120 205 E HN 0.238 8.540 8.360 -0.096 0.000 0.397 206 V N 3.139 123.029 119.914 -0.040 0.000 3.012 206 V HA 0.349 4.457 4.120 -0.021 0.000 0.307 206 V C -2.067 174.006 176.094 -0.035 0.000 1.166 206 V CA -1.542 60.741 62.300 -0.028 0.000 0.974 206 V CB 3.917 35.730 31.823 -0.016 0.000 1.040 206 V HN 0.608 8.770 8.190 -0.047 0.000 0.428 207 T N 8.401 122.938 114.554 -0.027 0.000 2.837 207 T HA 0.266 4.731 4.350 -0.036 -0.137 0.285 207 T C -0.741 173.940 174.700 -0.031 0.000 0.984 207 T CA 0.306 62.389 62.100 -0.030 0.000 1.049 207 T CB 0.720 69.575 68.868 -0.021 0.000 0.947 207 T HN -0.034 8.194 8.240 -0.020 0.000 0.472 208 I N 7.829 128.375 120.570 -0.039 0.000 2.322 208 I HA 0.023 4.168 4.170 -0.041 0.000 0.292 208 I C 0.173 176.276 176.117 -0.022 0.000 1.060 208 I CA 0.043 61.319 61.300 -0.040 0.000 1.309 208 I CB 0.384 38.350 38.000 -0.056 0.000 1.415 208 I HN 0.515 8.700 8.210 -0.042 0.000 0.492 209 T N 6.282 120.829 114.554 -0.012 0.000 3.054 209 T HA 0.030 4.376 4.350 -0.006 0.000 0.255 209 T C -0.514 174.188 174.700 0.004 0.000 1.035 209 T CA -1.004 61.093 62.100 -0.004 0.000 0.941 209 T CB -0.014 68.853 68.868 -0.001 0.000 1.026 209 T HN 0.301 8.534 8.240 -0.012 0.000 0.533 210 A N 3.025 125.851 122.820 0.011 0.000 2.425 210 A HA 0.269 4.605 4.320 0.025 0.000 0.249 210 A C -0.430 177.167 177.584 0.021 0.000 1.084 210 A CA -1.782 50.271 52.037 0.026 0.000 0.781 210 A CB -0.202 18.829 19.000 0.052 0.000 1.019 210 A HN -0.359 7.795 8.150 0.006 0.000 0.490 211 P HA -0.252 4.167 4.420 -0.002 0.000 0.216 211 P C -0.128 177.172 177.300 -0.000 0.000 1.157 211 P CA 2.382 65.482 63.100 0.000 0.000 0.880 211 P CB 0.221 31.914 31.700 -0.011 0.000 0.791 212 N N -4.248 114.458 118.700 0.009 0.000 2.320 212 N HA 0.071 4.811 4.740 0.001 0.000 0.237 212 N C 0.831 176.374 175.510 0.055 0.000 1.129 212 N CA -0.844 52.214 53.050 0.014 0.000 0.854 212 N CB -0.212 38.257 38.487 -0.030 0.000 1.083 212 N HN -0.145 8.248 8.380 0.021 0.000 0.504 213 G N -0.092 108.732 108.800 0.040 0.000 2.575 213 G HA2 -0.424 3.538 3.960 0.003 0.000 0.267 213 G HA3 -0.424 3.692 3.960 0.008 -0.151 0.267 213 G C -0.706 174.222 174.900 0.046 0.000 1.264 213 G CA 0.176 45.289 45.100 0.023 0.000 0.935 213 G HN 0.044 8.163 8.290 0.028 0.188 0.568 214 L N 3.998 125.215 121.223 -0.011 0.000 2.391 214 L HA 0.036 4.342 4.340 -0.057 0.000 0.249 214 L C -0.561 176.293 176.870 -0.026 0.000 1.308 214 L CA -0.873 53.935 54.840 -0.054 0.000 1.209 214 L CB -1.015 40.964 42.059 -0.133 0.000 1.401 214 L HN -0.128 8.083 8.230 -0.031 0.000 0.416 215 H N 2.639 121.700 119.070 -0.015 0.000 2.465 215 H HA -0.003 4.550 4.556 -0.006 0.000 0.367 215 H C 0.577 175.911 175.328 0.010 0.000 1.737 215 H CA -0.346 55.700 56.048 -0.003 0.000 1.447 215 H CB 0.616 30.378 29.762 0.001 0.000 1.620 215 H HN -0.112 8.255 8.280 0.211 0.039 0.587 216 T N 0.506 115.076 114.554 0.027 0.000 2.565 216 T HA -0.485 3.849 4.350 -0.028 0.000 0.265 216 T C 1.716 176.325 174.700 -0.152 0.000 1.082 216 T CA 6.282 68.370 62.100 -0.020 0.000 1.173 216 T CB -0.230 68.699 68.868 0.101 0.000 0.864 216 T HN 0.313 8.714 8.240 0.269 0.000 0.425 217 R N -0.332 120.045 120.500 -0.205 0.000 2.073 217 R HA -0.125 4.186 4.340 -0.048 0.000 0.234 217 R C -0.913 175.272 176.300 -0.192 0.000 1.134 217 R CA 4.957 60.980 56.100 -0.128 0.000 0.952 217 R CB -1.713 28.592 30.300 0.008 0.000 0.850 217 R HN -0.387 7.828 8.270 -0.091 0.000 0.433 218 P HA -0.137 4.243 4.420 -0.066 0.000 0.219 218 P C 1.004 178.266 177.300 -0.063 0.000 1.150 218 P CA 2.219 65.212 63.100 -0.179 0.000 0.814 218 P CB -0.670 30.899 31.700 -0.218 0.000 0.787 219 A N -1.922 120.830 122.820 -0.115 0.000 1.930 219 A HA -0.232 4.111 4.320 0.038 0.000 0.217 219 A C 1.887 179.519 177.584 0.081 0.000 1.175 219 A CA 3.001 55.036 52.037 -0.003 0.000 0.627 219 A CB -0.974 18.003 19.000 -0.038 0.000 0.815 219 A HN 0.174 8.160 8.150 -0.238 0.022 0.443 220 A N -2.017 120.823 122.820 0.033 0.000 1.929 220 A HA -0.299 4.059 4.320 0.063 0.000 0.216 220 A C 2.365 179.985 177.584 0.059 0.000 1.176 220 A CA 2.865 54.931 52.037 0.049 0.000 0.628 220 A CB -0.761 18.254 19.000 0.024 0.000 0.816 220 A HN -0.305 7.834 8.150 -0.019 0.000 0.444 221 Q N -0.808 119.025 119.800 0.055 0.000 2.119 221 Q HA -0.331 4.028 4.340 0.032 0.000 0.201 221 Q C 2.409 178.461 176.000 0.087 0.000 0.972 221 Q CA 2.773 58.609 55.803 0.056 0.000 0.847 221 Q CB 0.006 28.774 28.738 0.050 0.000 0.903 221 Q HN -0.318 7.894 8.270 0.031 0.077 0.433 222 F N 1.293 121.246 119.950 0.005 0.000 2.095 222 F HA -0.397 4.157 4.527 0.044 0.000 0.298 222 F C 1.247 177.073 175.800 0.044 0.000 1.104 222 F CA 3.576 61.591 58.000 0.026 0.000 1.232 222 F CB 0.203 39.208 39.000 0.008 0.000 0.987 222 F HN 0.002 8.453 8.300 0.251 0.000 0.475 223 V N 0.140 120.137 119.914 0.139 0.000 2.343 223 V HA -0.606 3.697 4.120 0.025 -0.167 0.247 223 V C 2.074 178.147 176.094 -0.035 0.000 1.051 223 V CA 4.015 66.350 62.300 0.058 0.000 1.036 223 V CB -0.146 31.748 31.823 0.118 0.000 0.654 223 V HN -0.134 8.211 8.190 0.259 0.000 0.451 224 K N -0.806 119.581 120.400 -0.022 0.000 2.097 224 K HA -0.407 3.894 4.320 -0.031 0.000 0.206 224 K C 1.665 178.217 176.600 -0.081 0.000 1.049 224 K CA 3.332 59.595 56.287 -0.039 0.000 0.933 224 K CB -0.193 32.295 32.500 -0.021 0.000 0.717 224 K HN -0.312 7.865 8.250 0.010 0.079 0.442 225 E N -1.723 118.415 120.200 -0.103 0.000 2.106 225 E HA -0.216 4.069 4.350 -0.107 0.000 0.192 225 E C 2.597 179.163 176.600 -0.056 0.000 0.984 225 E CA 2.530 58.872 56.400 -0.097 0.000 0.806 225 E CB 0.071 29.731 29.700 -0.066 0.000 0.750 225 E HN -0.599 7.699 8.360 -0.102 0.000 0.458 226 A N 0.720 123.442 122.820 -0.164 0.000 1.908 226 A HA -0.316 4.093 4.320 0.148 0.000 0.218 226 A C 1.995 179.619 177.584 0.068 0.000 1.181 226 A CA 3.181 55.196 52.037 -0.038 0.000 0.627 226 A CB -0.703 18.182 19.000 -0.193 0.000 0.818 226 A HN 0.226 8.112 8.150 -0.321 0.071 0.445 227 K N -3.816 116.570 120.400 -0.024 0.000 2.442 227 K HA -0.198 4.122 4.320 0.001 0.000 0.198 227 K C 1.836 178.375 176.600 -0.103 0.000 1.044 227 K CA 1.915 58.182 56.287 -0.033 0.000 0.948 227 K CB -0.190 32.289 32.500 -0.035 0.000 0.762 227 K HN -0.264 7.954 8.250 -0.053 0.000 0.472 228 G N -2.358 106.300 108.800 -0.235 0.000 2.650 228 G HA2 -0.035 3.749 3.960 -0.294 0.000 0.214 228 G HA3 -0.035 3.568 3.960 -0.596 0.000 0.214 228 G C -0.283 174.243 174.900 -0.623 0.000 1.136 228 G CA -0.098 44.732 45.100 -0.450 0.000 0.789 228 G HN -0.593 7.389 8.290 -0.210 0.182 0.536 229 F N -0.352 119.547 119.950 -0.085 0.000 2.425 229 F HA 0.240 4.783 4.527 -0.086 -0.068 0.331 229 F C 0.261 176.028 175.800 -0.054 0.000 1.085 229 F CA -1.573 56.378 58.000 -0.081 0.000 1.028 229 F CB 1.842 40.786 39.000 -0.094 0.000 1.177 229 F HN -0.643 7.478 8.300 -0.030 0.161 0.487 230 T N 0.919 115.551 114.554 0.130 0.000 2.985 230 T HA -0.095 4.281 4.350 0.045 0.000 0.266 230 T C 0.997 175.740 174.700 0.072 0.000 1.076 230 T CA 1.535 63.675 62.100 0.067 0.000 1.135 230 T CB 0.323 69.213 68.868 0.037 0.000 0.890 230 T HN 0.286 8.891 8.240 0.145 -0.278 0.480 231 S N 2.881 118.634 115.700 0.087 0.000 2.569 231 S HA -0.262 4.234 4.470 0.043 0.000 0.274 231 S C -0.573 174.058 174.600 0.051 0.000 1.353 231 S CA 2.091 60.324 58.200 0.055 0.000 1.023 231 S CB 0.697 63.919 63.200 0.037 0.000 0.876 231 S HN -0.567 8.071 8.310 0.120 -0.256 0.540 232 E N 2.098 122.320 120.200 0.038 0.000 2.259 232 E HA 0.090 4.463 4.350 0.039 0.000 0.281 232 E C -1.813 174.806 176.600 0.032 0.000 1.037 232 E CA -0.831 55.590 56.400 0.035 0.000 0.854 232 E CB 0.114 29.831 29.700 0.028 0.000 1.051 232 E HN -0.222 8.158 8.360 0.033 0.000 0.409 233 I N 6.318 126.909 120.570 0.036 0.000 2.545 233 I HA 0.715 5.101 4.170 0.023 -0.202 0.292 233 I C -0.513 175.632 176.117 0.046 0.000 1.040 233 I CA -1.472 59.849 61.300 0.034 0.000 1.068 233 I CB 3.753 41.773 38.000 0.033 0.000 1.251 233 I HN 0.271 8.506 8.210 0.042 0.000 0.424 234 T N 8.304 122.880 114.554 0.037 0.000 2.863 234 T HA 0.693 5.231 4.350 0.040 -0.164 0.285 234 T C -1.278 173.443 174.700 0.035 0.000 1.009 234 T CA -1.278 60.842 62.100 0.032 0.000 0.989 234 T CB 2.348 71.222 68.868 0.010 0.000 1.004 234 T HN 0.899 9.154 8.240 0.025 0.000 0.455 235 V N 7.270 127.203 119.914 0.032 0.000 2.398 235 V HA 0.612 4.919 4.120 0.002 -0.186 0.286 235 V C -1.065 175.013 176.094 -0.027 0.000 1.026 235 V CA -1.181 61.121 62.300 0.003 0.000 0.868 235 V CB 1.579 33.398 31.823 -0.006 0.000 0.982 235 V HN 1.188 9.397 8.190 0.031 0.000 0.443 236 T N 10.476 125.006 114.554 -0.040 0.000 2.847 236 T HA 0.788 5.349 4.350 -0.042 -0.237 0.291 236 T C -1.502 173.167 174.700 -0.051 0.000 0.998 236 T CA -0.836 61.238 62.100 -0.043 0.000 0.967 236 T CB 1.471 70.316 68.868 -0.039 0.000 0.954 236 T HN 0.809 9.024 8.240 -0.042 0.000 0.441 237 S N 5.472 121.141 115.700 -0.052 0.000 2.605 237 S HA 0.455 4.894 4.470 -0.052 0.000 0.308 237 S C -0.224 174.350 174.600 -0.044 0.000 1.113 237 S CA -2.000 56.169 58.200 -0.053 0.000 1.049 237 S CB 1.690 64.853 63.200 -0.061 0.000 1.001 237 S HN 0.947 9.131 8.310 -0.051 0.096 0.480 238 N N 9.342 128.019 118.700 -0.038 0.000 2.721 238 N HA -0.382 4.341 4.740 -0.029 0.000 0.249 238 N C -0.565 174.927 175.510 -0.029 0.000 1.072 238 N CA 0.959 53.990 53.050 -0.032 0.000 0.710 238 N CB -0.312 38.157 38.487 -0.030 0.000 0.993 238 N HN 1.163 9.519 8.380 -0.039 0.000 0.547 239 G N -5.190 103.592 108.800 -0.030 0.000 2.143 239 G HA2 -0.438 3.507 3.960 -0.026 0.000 0.249 239 G HA3 -0.438 3.508 3.960 -0.023 0.000 0.249 239 G C -1.019 173.865 174.900 -0.028 0.000 0.981 239 G CA 0.324 45.408 45.100 -0.027 0.000 0.665 239 G HN 0.432 8.689 8.290 -0.033 0.013 0.528 240 K N 0.855 121.235 120.400 -0.033 0.000 2.324 240 K HA 0.339 4.640 4.320 -0.032 0.000 0.253 240 K C -1.580 174.995 176.600 -0.041 0.000 0.932 240 K CA -1.190 55.075 56.287 -0.037 0.000 0.799 240 K CB 3.000 35.474 32.500 -0.042 0.000 1.154 240 K HN -0.290 7.776 8.250 -0.036 0.163 0.425 241 S N 2.451 118.127 115.700 -0.039 0.000 2.600 241 S HA 1.008 5.688 4.470 -0.037 -0.232 0.300 241 S C -1.224 173.350 174.600 -0.044 0.000 1.087 241 S CA -1.389 56.789 58.200 -0.036 0.000 0.965 241 S CB 3.239 66.424 63.200 -0.024 0.000 1.089 241 S HN 0.410 8.698 8.310 -0.036 0.000 0.496 242 A N 1.239 124.038 122.820 -0.035 0.000 2.572 242 A HA 0.428 4.721 4.320 -0.044 0.000 0.295 242 A C -2.702 174.884 177.584 0.003 0.000 1.072 242 A CA -0.926 51.090 52.037 -0.035 0.000 0.691 242 A CB 3.084 22.047 19.000 -0.062 0.000 1.291 242 A HN 0.635 8.769 8.150 -0.026 0.000 0.404 243 S N 0.444 116.153 115.700 0.015 0.000 2.531 243 S HA 0.054 4.689 4.470 0.042 -0.139 0.279 243 S C 1.531 176.176 174.600 0.075 0.000 1.305 243 S CA -0.565 57.661 58.200 0.044 0.000 1.058 243 S CB 0.691 63.919 63.200 0.046 0.000 0.899 243 S HN 0.272 8.585 8.310 0.004 0.000 0.493 244 A N 8.569 131.457 122.820 0.112 0.000 2.209 244 A HA -0.104 4.370 4.320 0.258 0.000 0.212 244 A C 0.299 177.971 177.584 0.148 0.000 1.158 244 A CA 1.846 54.008 52.037 0.209 0.000 0.742 244 A CB -0.151 19.016 19.000 0.279 0.000 0.790 244 A HN 0.812 8.907 8.150 0.095 0.112 0.472 245 K N -3.950 116.504 120.400 0.090 0.000 2.410 245 K HA 0.151 4.504 4.320 0.055 0.000 0.200 245 K C -1.235 175.410 176.600 0.075 0.000 1.023 245 K CA -0.518 55.809 56.287 0.066 0.000 1.149 245 K CB 0.339 32.868 32.500 0.049 0.000 0.859 245 K HN -0.440 7.790 8.250 0.081 0.069 0.514 246 S N -0.689 115.064 115.700 0.089 0.000 2.789 246 S HA 0.269 4.801 4.470 0.104 0.000 0.286 246 S C -0.521 174.137 174.600 0.095 0.000 1.153 246 S CA -2.092 56.168 58.200 0.100 0.000 1.084 246 S CB 0.790 64.054 63.200 0.108 0.000 1.036 246 S HN -0.722 7.559 8.310 0.095 0.086 0.484 247 L N 10.046 131.336 121.223 0.111 0.000 2.079 247 L HA -0.211 4.178 4.340 0.082 0.000 0.210 247 L C 0.217 177.148 176.870 0.102 0.000 1.081 247 L CA 2.667 57.567 54.840 0.099 0.000 0.752 247 L CB -0.049 42.070 42.059 0.101 0.000 0.896 247 L HN 0.717 9.013 8.230 0.111 0.000 0.433 248 F N -0.294 119.673 119.950 0.028 0.000 2.075 248 F HA -0.405 4.133 4.527 0.018 0.000 0.297 248 F C 0.563 176.375 175.800 0.019 0.000 1.113 248 F CA 2.617 60.629 58.000 0.021 0.000 1.218 248 F CB -0.316 38.695 39.000 0.018 0.000 0.984 248 F HN -0.222 8.234 8.300 0.276 0.010 0.472 249 K N -2.291 117.768 120.400 -0.567 0.000 2.148 249 K HA -0.270 3.424 4.320 -1.043 0.000 0.204 249 K C 2.319 178.716 176.600 -0.338 0.000 1.050 249 K CA 2.706 58.620 56.287 -0.622 0.000 0.942 249 K CB -0.433 31.904 32.500 -0.272 0.000 0.724 249 K HN -0.421 7.738 8.250 -0.152 0.000 0.446 250 L N -0.819 120.296 121.223 -0.180 0.000 2.131 250 L HA -0.361 3.917 4.340 -0.103 0.000 0.210 250 L C 2.246 179.044 176.870 -0.120 0.000 1.092 250 L CA 3.156 57.932 54.840 -0.106 0.000 0.759 250 L CB -0.240 41.799 42.059 -0.032 0.000 0.903 250 L HN -0.170 7.963 8.230 -0.128 0.021 0.435 251 Q N -4.762 114.960 119.800 -0.130 0.000 2.437 251 Q HA -0.208 4.100 4.340 -0.052 0.000 0.210 251 Q C 1.234 177.171 176.000 -0.106 0.000 0.972 251 Q CA 1.844 57.597 55.803 -0.083 0.000 0.903 251 Q CB 0.066 28.788 28.738 -0.027 0.000 0.967 251 Q HN -0.538 7.526 8.270 -0.152 0.115 0.486 252 T N -5.538 108.909 114.554 -0.179 0.000 3.100 252 T HA -0.029 4.261 4.350 -0.100 0.000 0.253 252 T C 0.214 174.853 174.700 -0.101 0.000 1.118 252 T CA 0.598 62.609 62.100 -0.147 0.000 1.058 252 T CB 0.501 69.242 68.868 -0.212 0.000 0.953 252 T HN -0.430 7.464 8.240 -0.240 0.202 0.515 253 L N 1.206 122.370 121.223 -0.098 0.000 2.399 253 L HA 0.212 4.509 4.340 -0.070 0.000 0.265 253 L C -0.033 176.799 176.870 -0.063 0.000 1.089 253 L CA -0.494 54.300 54.840 -0.078 0.000 0.802 253 L CB 1.404 43.412 42.059 -0.085 0.000 1.180 253 L HN -0.781 7.217 8.230 -0.111 0.165 0.454 254 G N 0.299 109.067 108.800 -0.054 0.000 2.391 254 G HA2 0.032 3.969 3.960 -0.038 0.000 0.305 254 G HA3 0.032 3.969 3.960 -0.038 0.000 0.305 254 G C -0.684 174.184 174.900 -0.053 0.000 1.072 254 G CA -0.143 44.931 45.100 -0.044 0.000 1.016 254 G HN 0.111 8.369 8.290 -0.054 0.000 0.418 255 L N 4.839 126.029 121.223 -0.054 0.000 3.100 255 L HA 0.375 4.671 4.340 -0.073 0.000 0.259 255 L C -0.407 176.436 176.870 -0.045 0.000 1.316 255 L CA -1.737 53.062 54.840 -0.068 0.000 0.992 255 L CB -0.982 41.019 42.059 -0.097 0.000 1.390 255 L HN -0.057 8.146 8.230 -0.046 0.000 0.550 256 T N -2.987 111.547 114.554 -0.033 0.000 2.788 256 T HA 0.080 4.424 4.350 -0.010 0.000 0.280 256 T C -0.123 174.565 174.700 -0.021 0.000 0.984 256 T CA -1.737 60.352 62.100 -0.019 0.000 0.972 256 T CB 1.060 69.919 68.868 -0.015 0.000 1.039 256 T HN -0.537 7.619 8.240 -0.034 0.064 0.530 257 Q N 2.201 121.994 119.800 -0.011 0.000 2.349 257 Q HA -0.544 3.888 4.340 -0.013 -0.099 0.287 257 Q C 1.234 177.225 176.000 -0.016 0.000 1.044 257 Q CA 1.965 57.761 55.803 -0.012 0.000 0.918 257 Q CB 0.060 28.794 28.738 -0.006 0.000 1.242 257 Q HN 0.493 8.759 8.270 -0.006 0.000 0.405 258 G N 6.841 115.630 108.800 -0.018 0.000 2.175 258 G HA2 -0.391 3.559 3.960 -0.017 0.000 0.244 258 G HA3 -0.391 3.560 3.960 -0.016 0.000 0.244 258 G C -0.475 174.411 174.900 -0.024 0.000 0.982 258 G CA -0.101 44.988 45.100 -0.019 0.000 0.641 258 G HN 1.222 9.376 8.290 -0.018 0.125 0.527 259 T N 4.028 118.564 114.554 -0.031 0.000 2.869 259 T HA 0.021 4.351 4.350 -0.033 0.000 0.295 259 T C -0.768 173.906 174.700 -0.042 0.000 0.987 259 T CA 0.612 62.690 62.100 -0.037 0.000 1.109 259 T CB 0.881 69.722 68.868 -0.045 0.000 0.932 259 T HN -0.490 7.659 8.240 -0.031 0.072 0.518 260 V N 7.179 127.069 119.914 -0.041 0.000 2.383 260 V HA 0.316 4.575 4.120 -0.043 -0.166 0.275 260 V C -0.452 175.610 176.094 -0.052 0.000 1.036 260 V CA -0.253 62.021 62.300 -0.043 0.000 0.889 260 V CB 0.104 31.905 31.823 -0.036 0.000 0.985 260 V HN 0.472 8.640 8.190 -0.037 0.000 0.459 261 V N 3.850 123.727 119.914 -0.062 0.000 2.994 261 V HA 0.776 4.970 4.120 -0.063 -0.113 0.318 261 V C -1.187 174.870 176.094 -0.062 0.000 1.085 261 V CA -3.024 59.235 62.300 -0.068 0.000 0.998 261 V CB 2.927 34.693 31.823 -0.094 0.000 1.063 261 V HN 0.956 9.109 8.190 -0.062 0.000 0.447 262 T N 3.470 117.988 114.554 -0.060 0.000 2.797 262 T HA 0.342 4.769 4.350 -0.073 -0.120 0.279 262 T C -1.143 173.524 174.700 -0.055 0.000 0.991 262 T CA 0.255 62.316 62.100 -0.066 0.000 0.979 262 T CB 1.241 70.068 68.868 -0.067 0.000 0.943 262 T HN 0.663 8.751 8.240 -0.058 0.117 0.444 263 I N 8.456 128.992 120.570 -0.057 0.000 2.362 263 I HA 0.535 4.891 4.170 0.007 -0.182 0.289 263 I C -1.580 174.492 176.117 -0.074 0.000 0.994 263 I CA -1.082 60.205 61.300 -0.020 0.000 1.158 263 I CB 1.568 39.586 38.000 0.029 0.000 1.315 263 I HN 0.741 8.903 8.210 -0.081 0.000 0.451 264 S N 7.488 123.158 115.700 -0.050 0.000 2.542 264 S HA 1.039 5.638 4.470 -0.121 -0.202 0.293 264 S C -1.639 172.952 174.600 -0.015 0.000 1.089 264 S CA -2.021 56.140 58.200 -0.064 0.000 0.961 264 S CB 2.951 66.117 63.200 -0.056 0.000 1.062 264 S HN 0.626 8.925 8.310 -0.018 0.000 0.483 265 A N 0.525 123.349 122.820 0.007 0.000 2.556 265 A HA 0.845 5.530 4.320 0.016 -0.355 0.294 265 A C -2.508 175.103 177.584 0.044 0.000 1.091 265 A CA -1.389 50.663 52.037 0.025 0.000 0.704 265 A CB 4.586 23.596 19.000 0.016 0.000 1.300 265 A HN 1.192 9.348 8.150 0.010 0.000 0.406 266 E N 0.674 120.894 120.200 0.034 0.000 2.302 266 E HA 0.783 5.361 4.350 0.047 -0.200 0.263 266 E C -0.903 175.715 176.600 0.030 0.000 0.897 266 E CA -1.259 55.162 56.400 0.036 0.000 0.809 266 E CB 3.833 33.550 29.700 0.028 0.000 1.270 266 E HN 0.219 8.596 8.360 0.028 0.000 0.410 267 G N 4.614 113.432 108.800 0.030 0.000 2.317 267 G HA2 -0.011 3.963 3.960 0.023 0.000 0.293 267 G HA3 -0.011 3.967 3.960 0.029 0.000 0.293 267 G C -1.148 173.765 174.900 0.021 0.000 1.287 267 G CA 0.616 45.731 45.100 0.025 0.000 0.850 267 G HN 0.540 9.288 8.290 0.033 -0.439 0.515 268 E N 0.108 120.320 120.200 0.020 0.000 2.085 268 E HA -0.248 4.107 4.350 0.009 0.000 0.194 268 E C 0.082 176.690 176.600 0.014 0.000 0.994 268 E CA 3.010 59.419 56.400 0.015 0.000 0.801 268 E CB 0.175 29.885 29.700 0.017 0.000 0.743 268 E HN 0.460 8.833 8.360 0.023 0.000 0.453 269 D N -3.507 116.909 120.400 0.027 0.000 2.755 269 D HA 0.147 4.786 4.640 -0.001 0.000 0.257 269 D C 0.203 176.487 176.300 -0.027 0.000 1.291 269 D CA -1.501 52.508 54.000 0.016 0.000 0.836 269 D CB -1.393 39.458 40.800 0.085 0.000 1.059 269 D HN -0.623 7.771 8.370 0.040 0.000 0.486 270 E N 0.023 120.216 120.200 -0.013 0.000 2.171 270 E HA -0.550 3.784 4.350 -0.026 0.000 0.197 270 E C 1.296 177.903 176.600 0.011 0.000 0.997 270 E CA 3.548 59.948 56.400 -0.000 0.000 0.810 270 E CB -0.443 29.289 29.700 0.053 0.000 0.738 270 E HN -0.643 7.649 8.360 0.001 0.068 0.467 271 Q N -0.702 119.057 119.800 -0.068 0.000 2.083 271 Q HA -0.225 4.072 4.340 -0.071 0.000 0.198 271 Q C 2.405 178.352 176.000 -0.088 0.000 0.969 271 Q CA 2.927 58.616 55.803 -0.190 0.000 0.838 271 Q CB -0.722 27.756 28.738 -0.434 0.000 0.900 271 Q HN 0.209 8.407 8.270 -0.085 0.021 0.436 272 K N 0.906 121.238 120.400 -0.113 0.000 2.057 272 K HA -0.237 4.109 4.320 0.044 0.000 0.207 272 K C 2.184 178.563 176.600 -0.368 0.000 1.049 272 K CA 3.065 59.279 56.287 -0.120 0.000 0.931 272 K CB -0.221 32.198 32.500 -0.134 0.000 0.714 272 K HN -0.302 7.880 8.250 -0.114 0.000 0.440 273 A N -1.123 121.351 122.820 -0.578 0.000 1.877 273 A HA -0.296 2.544 4.320 -2.467 0.000 0.216 273 A C 1.845 179.116 177.584 -0.521 0.000 1.186 273 A CA 3.246 54.600 52.037 -1.139 0.000 0.620 273 A CB -0.622 17.909 19.000 -0.782 0.000 0.822 273 A HN -0.018 7.919 8.150 -0.355 0.000 0.443 274 V N -1.905 117.924 119.914 -0.142 0.000 2.343 274 V HA -0.615 3.497 4.120 -0.014 0.000 0.247 274 V C 2.050 178.202 176.094 0.096 0.000 1.051 274 V CA 4.679 67.002 62.300 0.038 0.000 1.036 274 V CB -0.449 31.489 31.823 0.192 0.000 0.654 274 V HN -0.639 7.508 8.190 -0.073 0.000 0.451 275 E N -0.435 119.857 120.200 0.153 0.000 2.058 275 E HA -0.446 4.005 4.350 0.169 0.000 0.194 275 E C 2.667 179.353 176.600 0.144 0.000 0.997 275 E CA 3.527 60.033 56.400 0.176 0.000 0.801 275 E CB -0.305 29.510 29.700 0.191 0.000 0.746 275 E HN 0.067 8.401 8.360 0.132 0.105 0.450 276 H N -1.047 117.988 119.070 -0.058 0.000 2.357 276 H HA -0.199 4.382 4.556 0.042 0.000 0.301 276 H C 2.700 178.039 175.328 0.019 0.000 1.082 276 H CA 2.950 58.994 56.048 -0.006 0.000 1.342 276 H CB 0.406 30.192 29.762 0.039 0.000 1.389 276 H HN -0.134 8.344 8.280 0.330 0.000 0.511 277 L N -0.618 120.669 121.223 0.107 0.000 2.217 277 L HA -0.151 4.301 4.340 0.188 0.000 0.211 277 L C 2.561 179.583 176.870 0.254 0.000 1.107 277 L CA 2.615 57.560 54.840 0.175 0.000 0.783 277 L CB -0.146 41.989 42.059 0.126 0.000 0.919 277 L HN -0.051 8.107 8.230 0.023 0.085 0.442 278 V N 0.237 120.238 119.914 0.145 0.000 2.358 278 V HA -0.593 3.589 4.120 0.104 0.000 0.246 278 V C 1.332 177.478 176.094 0.087 0.000 1.047 278 V CA 4.922 67.284 62.300 0.103 0.000 1.035 278 V CB -0.173 31.689 31.823 0.066 0.000 0.658 278 V HN 0.470 8.705 8.190 0.116 0.024 0.452 279 K N 0.239 120.685 120.400 0.075 0.000 2.025 279 K HA -0.299 4.041 4.320 0.035 0.000 0.207 279 K C 2.179 178.823 176.600 0.073 0.000 1.049 279 K CA 3.381 59.695 56.287 0.045 0.000 0.933 279 K CB -0.104 32.393 32.500 -0.006 0.000 0.714 279 K HN -0.842 7.449 8.250 0.078 0.006 0.438 280 L N 0.381 121.675 121.223 0.118 0.000 2.013 280 L HA -0.263 4.297 4.340 0.113 -0.152 0.212 280 L C 1.877 178.846 176.870 0.165 0.000 1.073 280 L CA 3.111 58.044 54.840 0.155 0.000 0.753 280 L CB -0.214 41.976 42.059 0.218 0.000 0.890 280 L HN 0.165 8.470 8.230 0.126 0.000 0.432 281 M N -1.874 117.840 119.600 0.189 0.000 2.149 281 M HA -0.479 4.033 4.480 0.053 0.000 0.261 281 M C 1.756 178.074 176.300 0.030 0.000 1.064 281 M CA 3.784 59.130 55.300 0.076 0.000 1.102 281 M CB -0.104 32.500 32.600 0.008 0.000 1.369 281 M HN -0.051 8.268 8.290 0.240 0.114 0.408 282 A N -3.246 119.598 122.820 0.039 0.000 1.970 282 A HA -0.082 4.243 4.320 0.008 0.000 0.216 282 A C 1.197 178.797 177.584 0.026 0.000 1.170 282 A CA 1.829 53.879 52.037 0.021 0.000 0.645 282 A CB -0.123 18.888 19.000 0.019 0.000 0.816 282 A HN -0.493 7.675 8.150 0.058 0.016 0.447 283 E N -2.422 117.801 120.200 0.039 0.000 2.158 283 E HA -0.123 4.244 4.350 0.029 0.000 0.191 283 E C 0.720 177.345 176.600 0.042 0.000 0.982 283 E CA 0.683 57.105 56.400 0.038 0.000 0.823 283 E CB 0.677 30.403 29.700 0.044 0.000 0.766 283 E HN -0.616 7.663 8.360 0.051 0.112 0.468 284 L N 1.137 122.390 121.223 0.050 0.000 2.601 284 L HA -0.217 4.155 4.340 0.055 0.000 0.277 284 L C -0.517 176.381 176.870 0.047 0.000 1.219 284 L CA 0.228 55.097 54.840 0.049 0.000 0.915 284 L CB -0.287 41.799 42.059 0.044 0.000 1.160 284 L HN -0.408 7.857 8.230 0.058 0.000 0.494 285 E N 0.000 120.238 120.200 0.064 0.000 2.725 285 E HA 0.000 4.386 4.350 0.060 0.000 0.291 285 E CA 0.000 56.447 56.400 0.079 0.000 0.976 285 E CB 0.000 29.742 29.700 0.070 0.000 0.812 285 E HN 0.000 8.399 8.360 0.065 0.000 0.440