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 1g1e_15_B DATA FIRST_RESID 295 DATA SEQUENCE SLQNNQPVEF NHAINYVNKI KNRFQGQPDI YKAFLEILHT YQKEQRNAKE DATA SEQUENCE AGGNYTPALT EQEVYAQVAR LFKNQEDLLS EFGQFLPDA 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 295 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 295 S C 0.000 174.591 174.600 -0.015 0.000 1.055 295 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 295 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 296 L N -1.115 120.102 121.223 -0.010 0.000 2.365 296 L HA 0.732 5.058 4.340 -0.024 0.000 0.267 296 L C -0.550 176.315 176.870 -0.008 0.000 1.033 296 L CA 0.037 54.870 54.840 -0.013 0.000 0.802 296 L CB 1.165 43.221 42.059 -0.005 0.000 1.267 296 L HN 0.142 8.370 8.230 -0.004 0.000 0.457 297 Q N -2.118 117.677 119.800 -0.009 0.000 1.773 297 Q HA 0.022 4.362 4.340 -0.001 0.000 0.185 297 Q C -0.147 175.852 176.000 -0.002 0.000 0.660 297 Q CA 0.260 56.061 55.803 -0.005 0.000 0.761 297 Q CB 1.555 30.289 28.738 -0.008 0.000 1.213 297 Q HN 0.475 8.738 8.270 -0.013 0.000 0.399 298 N N 3.733 122.430 118.700 -0.006 0.000 3.178 298 N HA -0.029 4.711 4.740 -0.000 0.000 0.300 298 N C -1.509 174.007 175.510 0.010 0.000 1.242 298 N CA -0.119 52.930 53.050 -0.001 0.000 1.192 298 N CB -0.981 37.500 38.487 -0.009 0.000 1.463 298 N HN -0.053 8.320 8.380 -0.012 0.000 0.539 299 N N -0.184 118.524 118.700 0.013 0.000 2.637 299 N HA -0.432 4.320 4.740 0.019 0.000 0.287 299 N C -1.194 174.336 175.510 0.032 0.000 1.130 299 N CA 0.592 53.655 53.050 0.021 0.000 0.764 299 N CB -1.141 37.359 38.487 0.021 0.000 0.935 299 N HN -0.218 8.109 8.380 0.009 0.059 0.558 300 Q N -3.121 116.698 119.800 0.031 0.000 2.355 300 Q HA -0.278 4.083 4.340 0.036 0.000 0.060 300 Q C -1.083 174.954 176.000 0.061 0.000 1.453 300 Q CA 1.180 57.009 55.803 0.043 0.000 0.212 300 Q CB -0.717 28.052 28.738 0.051 0.000 3.945 300 Q HN 0.225 8.509 8.270 0.024 0.000 0.313 301 P HA 0.177 4.672 4.420 0.125 0.000 0.266 301 P C -0.008 177.403 177.300 0.186 0.000 1.381 301 P CA 0.091 63.272 63.100 0.134 0.000 0.940 301 P CB 0.386 32.162 31.700 0.126 0.000 1.435 302 V N 0.838 120.835 119.914 0.140 0.000 2.407 302 V HA -0.437 3.771 4.120 0.146 0.000 0.248 302 V C 1.727 177.935 176.094 0.190 0.000 1.055 302 V CA 4.697 67.086 62.300 0.149 0.000 1.049 302 V CB -0.599 31.295 31.823 0.119 0.000 0.662 302 V HN 0.120 8.288 8.190 0.109 0.088 0.455 303 E N -0.866 119.436 120.200 0.168 0.000 2.077 303 E HA -0.427 4.020 4.350 0.163 0.000 0.193 303 E C 2.058 178.775 176.600 0.195 0.000 0.989 303 E CA 3.060 59.559 56.400 0.165 0.000 0.800 303 E CB -0.457 29.310 29.700 0.112 0.000 0.746 303 E HN 0.182 8.613 8.360 0.141 0.013 0.452 304 F N -0.071 119.906 119.950 0.044 0.000 2.075 304 F HA -0.289 4.215 4.527 -0.037 0.000 0.297 304 F C 1.267 177.102 175.800 0.058 0.000 1.113 304 F CA 2.682 60.690 58.000 0.014 0.000 1.218 304 F CB 0.159 39.162 39.000 0.005 0.000 0.984 304 F HN -0.497 7.990 8.300 0.311 0.000 0.472 305 N N -0.110 118.625 118.700 0.058 0.000 2.149 305 N HA -0.497 4.131 4.740 -0.186 0.000 0.188 305 N C 1.910 177.427 175.510 0.012 0.000 1.019 305 N CA 3.447 56.479 53.050 -0.030 0.000 0.857 305 N CB -0.145 38.392 38.487 0.084 0.000 0.997 305 N HN 0.286 8.708 8.380 0.249 0.108 0.426 306 H N 1.622 120.714 119.070 0.037 0.000 2.267 306 H HA -0.380 4.249 4.556 0.121 0.000 0.297 306 H C 1.663 177.096 175.328 0.175 0.000 1.080 306 H CA 4.222 60.349 56.048 0.131 0.000 1.278 306 H CB 0.267 30.152 29.762 0.206 0.000 1.365 306 H HN 0.227 8.448 8.280 0.244 0.206 0.489 307 A N -1.084 121.918 122.820 0.304 0.000 1.930 307 A HA -0.300 4.262 4.320 0.403 0.000 0.217 307 A C 2.210 179.779 177.584 -0.025 0.000 1.175 307 A CA 2.896 54.971 52.037 0.063 0.000 0.627 307 A CB -0.593 18.084 19.000 -0.540 0.000 0.815 307 A HN -0.560 7.714 8.150 0.207 0.000 0.443 308 I N -0.284 120.149 120.570 -0.229 0.000 2.069 308 I HA -0.578 3.418 4.170 -0.290 0.000 0.237 308 I C 2.008 178.080 176.117 -0.075 0.000 1.053 308 I CA 3.049 64.181 61.300 -0.279 0.000 1.311 308 I CB -0.477 37.215 38.000 -0.512 0.000 1.030 308 I HN 0.393 8.248 8.210 -0.314 0.166 0.398 309 N N -1.032 117.639 118.700 -0.049 0.000 2.272 309 N HA -0.340 4.379 4.740 -0.034 0.000 0.185 309 N C 2.361 177.886 175.510 0.025 0.000 1.014 309 N CA 3.246 56.281 53.050 -0.024 0.000 0.870 309 N CB -0.118 38.341 38.487 -0.048 0.000 0.975 309 N HN 0.210 8.438 8.380 -0.071 0.109 0.433 310 Y N 1.232 121.503 120.300 -0.050 0.000 2.163 310 Y HA -0.337 4.195 4.550 -0.030 0.000 0.288 310 Y C 1.335 177.218 175.900 -0.030 0.000 1.136 310 Y CA 2.932 61.035 58.100 0.005 0.000 1.147 310 Y CB -0.056 38.518 38.460 0.189 0.000 0.987 310 Y HN -0.476 7.795 8.280 0.191 0.124 0.509 311 V N -0.724 119.399 119.914 0.348 0.000 2.332 311 V HA -0.735 3.514 4.120 0.215 0.000 0.248 311 V C 1.633 177.783 176.094 0.093 0.000 1.055 311 V CA 4.497 66.919 62.300 0.202 0.000 1.038 311 V CB -0.597 31.300 31.823 0.123 0.000 0.651 311 V HN 0.539 8.696 8.190 0.260 0.189 0.450 312 N N -1.795 116.923 118.700 0.030 0.000 2.205 312 N HA -0.352 4.357 4.740 -0.052 0.000 0.186 312 N C 1.598 177.050 175.510 -0.096 0.000 1.015 312 N CA 3.383 56.408 53.050 -0.042 0.000 0.862 312 N CB -0.195 38.266 38.487 -0.043 0.000 0.986 312 N HN -0.175 8.145 8.380 0.041 0.084 0.429 313 K N -0.495 119.830 120.400 -0.126 0.000 2.009 313 K HA -0.349 3.880 4.320 -0.153 0.000 0.210 313 K C 2.148 178.665 176.600 -0.138 0.000 1.049 313 K CA 3.472 59.646 56.287 -0.188 0.000 0.929 313 K CB -0.130 32.154 32.500 -0.360 0.000 0.714 313 K HN -0.457 7.585 8.250 -0.101 0.147 0.440 314 I N -0.295 120.144 120.570 -0.219 0.000 2.163 314 I HA -0.545 3.559 4.170 -0.110 0.000 0.240 314 I C 1.673 177.692 176.117 -0.164 0.000 1.081 314 I CA 4.514 65.619 61.300 -0.325 0.000 1.353 314 I CB -0.273 37.312 38.000 -0.691 0.000 1.054 314 I HN -0.613 7.448 8.210 -0.248 0.000 0.407 315 K N -0.319 119.879 120.400 -0.336 0.000 2.044 315 K HA -0.501 3.087 4.320 -1.220 0.000 0.210 315 K C 1.725 178.132 176.600 -0.322 0.000 1.049 315 K CA 3.952 59.795 56.287 -0.740 0.000 0.927 315 K CB -0.148 31.856 32.500 -0.827 0.000 0.713 315 K HN 0.271 8.410 8.250 -0.186 0.000 0.443 316 N N -2.168 116.426 118.700 -0.177 0.000 2.062 316 N HA -0.309 4.357 4.740 -0.123 0.000 0.191 316 N C 2.636 178.108 175.510 -0.064 0.000 1.042 316 N CA 2.913 55.895 53.050 -0.112 0.000 0.845 316 N CB 0.219 38.646 38.487 -0.100 0.000 1.024 316 N HN 0.153 8.314 8.380 -0.169 0.117 0.424 317 R N 1.299 121.787 120.500 -0.019 0.000 2.105 317 R HA -0.257 3.991 4.340 -0.153 0.000 0.239 317 R C 1.536 177.761 176.300 -0.126 0.000 1.135 317 R CA 2.119 58.163 56.100 -0.092 0.000 0.967 317 R CB -0.181 30.032 30.300 -0.145 0.000 0.861 317 R HN 0.361 8.508 8.270 -0.014 0.114 0.442 318 F N -3.693 116.158 119.950 -0.164 0.000 2.837 318 F HA 0.275 4.757 4.527 -0.076 0.000 0.298 318 F C 0.715 176.449 175.800 -0.110 0.000 1.161 318 F CA -2.591 55.348 58.000 -0.101 0.000 1.353 318 F CB -1.967 37.009 39.000 -0.039 0.000 0.951 318 F HN 0.188 8.686 8.300 0.552 0.133 0.508 319 Q N 1.147 120.957 119.800 0.016 0.000 2.197 319 Q HA -0.303 4.062 4.340 -0.093 -0.081 0.207 319 Q C 1.846 177.840 176.000 -0.009 0.000 0.984 319 Q CA 3.090 58.867 55.803 -0.043 0.000 0.869 319 Q CB -0.347 28.353 28.738 -0.064 0.000 0.906 319 Q HN -0.420 7.676 8.270 -0.008 0.169 0.426 320 G N -3.862 104.942 108.800 0.006 0.000 2.712 320 G HA2 -0.050 3.914 3.960 0.006 0.000 0.212 320 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 320 G C -0.342 174.587 174.900 0.048 0.000 1.142 320 G CA -0.242 44.866 45.100 0.013 0.000 0.789 320 G HN 0.232 8.498 8.290 -0.004 0.021 0.535 321 Q N 0.140 119.997 119.800 0.096 0.000 2.636 321 Q HA 0.529 4.934 4.340 0.108 0.000 0.233 321 Q C -1.507 174.586 176.000 0.155 0.000 1.143 321 Q CA -3.293 52.595 55.803 0.143 0.000 0.969 321 Q CB -1.140 27.738 28.738 0.235 0.000 1.185 321 Q HN -0.249 7.894 8.270 0.109 0.192 0.546 322 P HA -0.163 4.346 4.420 0.147 0.000 0.223 322 P C 0.595 177.984 177.300 0.149 0.000 1.151 322 P CA 2.164 65.342 63.100 0.129 0.000 0.787 322 P CB 0.144 31.898 31.700 0.091 0.000 0.788 323 D N -1.478 118.998 120.400 0.128 0.000 2.178 323 D HA -0.182 4.518 4.640 0.100 0.000 0.202 323 D C 2.125 178.506 176.300 0.135 0.000 0.974 323 D CA 3.453 57.521 54.000 0.114 0.000 0.841 323 D CB -0.456 40.400 40.800 0.093 0.000 0.953 323 D HN 0.445 8.849 8.370 0.118 0.036 0.478 324 I N 0.451 121.129 120.570 0.180 0.000 2.193 324 I HA -0.485 3.781 4.170 0.159 0.000 0.240 324 I C 1.463 177.686 176.117 0.177 0.000 1.084 324 I CA 3.924 65.338 61.300 0.190 0.000 1.365 324 I CB 0.069 38.246 38.000 0.297 0.000 1.064 324 I HN -0.696 7.502 8.210 0.196 0.129 0.410 325 Y N -0.003 120.304 120.300 0.011 0.000 2.181 325 Y HA -0.521 3.965 4.550 -0.107 0.000 0.288 325 Y C 1.795 177.742 175.900 0.079 0.000 1.146 325 Y CA 3.800 61.890 58.100 -0.017 0.000 1.164 325 Y CB -0.213 38.231 38.460 -0.027 0.000 0.982 325 Y HN -0.672 7.777 8.280 0.282 0.000 0.515 326 K N -2.078 118.412 120.400 0.150 0.000 2.002 326 K HA -0.442 3.906 4.320 0.047 0.000 0.209 326 K C 2.251 178.893 176.600 0.071 0.000 1.048 326 K CA 2.996 59.334 56.287 0.083 0.000 0.930 326 K CB -0.487 32.071 32.500 0.096 0.000 0.714 326 K HN -0.089 8.288 8.250 0.212 0.000 0.438 327 A N 0.393 123.262 122.820 0.081 0.000 1.865 327 A HA -0.229 4.114 4.320 0.039 0.000 0.217 327 A C 2.014 179.616 177.584 0.031 0.000 1.191 327 A CA 2.866 54.934 52.037 0.051 0.000 0.623 327 A CB -0.752 18.274 19.000 0.043 0.000 0.826 327 A HN 0.024 8.114 8.150 0.099 0.120 0.444 328 F N -0.114 119.761 119.950 -0.125 0.000 2.091 328 F HA -0.454 3.921 4.527 -0.253 0.000 0.299 328 F C 1.582 177.280 175.800 -0.171 0.000 1.103 328 F CA 3.965 61.844 58.000 -0.201 0.000 1.228 328 F CB 0.072 38.946 39.000 -0.210 0.000 0.984 328 F HN 0.257 8.546 8.300 0.175 0.117 0.477 329 L N -2.741 118.561 121.223 0.131 0.000 1.994 329 L HA -0.579 3.727 4.340 -0.057 0.000 0.208 329 L C 2.101 178.998 176.870 0.046 0.000 1.071 329 L CA 3.397 58.248 54.840 0.018 0.000 0.745 329 L CB -0.573 41.514 42.059 0.046 0.000 0.892 329 L HN -0.397 7.915 8.230 0.137 0.000 0.431 330 E N -1.017 119.269 120.200 0.143 0.000 2.160 330 E HA -0.407 4.119 4.350 0.293 0.000 0.195 330 E C 2.907 179.542 176.600 0.058 0.000 0.991 330 E CA 3.162 59.654 56.400 0.154 0.000 0.810 330 E CB -0.243 29.505 29.700 0.080 0.000 0.742 330 E HN -0.227 8.196 8.360 0.105 0.000 0.466 331 I N -0.151 120.386 120.570 -0.055 0.000 2.127 331 I HA -0.507 3.638 4.170 -0.042 0.000 0.241 331 I C 1.988 178.055 176.117 -0.084 0.000 1.075 331 I CA 4.328 65.568 61.300 -0.101 0.000 1.334 331 I CB -0.044 37.815 38.000 -0.234 0.000 1.040 331 I HN 0.300 8.248 8.210 -0.080 0.214 0.405 332 L N -1.989 119.108 121.223 -0.210 0.000 2.017 332 L HA -0.516 3.739 4.340 -0.143 0.000 0.208 332 L C 2.262 179.079 176.870 -0.088 0.000 1.073 332 L CA 3.395 58.111 54.840 -0.207 0.000 0.745 332 L CB -0.771 41.069 42.059 -0.364 0.000 0.894 332 L HN -0.684 7.352 8.230 -0.322 0.000 0.432 333 H N -1.669 117.391 119.070 -0.016 0.000 2.390 333 H HA -0.328 4.240 4.556 0.020 0.000 0.298 333 H C 2.913 178.273 175.328 0.052 0.000 1.106 333 H CA 3.910 59.968 56.048 0.016 0.000 1.297 333 H CB -0.340 29.422 29.762 0.001 0.000 1.375 333 H HN 0.414 8.580 8.280 -0.190 0.000 0.509 334 T N 1.411 116.065 114.554 0.166 0.000 2.746 334 T HA -0.425 3.989 4.350 0.107 0.000 0.267 334 T C 1.248 176.033 174.700 0.141 0.000 1.039 334 T CA 5.137 67.310 62.100 0.121 0.000 1.142 334 T CB 0.072 68.988 68.868 0.080 0.000 0.866 334 T HN -0.087 8.224 8.240 0.138 0.012 0.444 335 Y N 2.083 122.390 120.300 0.013 0.000 2.030 335 Y HA -0.517 4.040 4.550 0.012 0.000 0.274 335 Y C 1.534 177.445 175.900 0.019 0.000 1.153 335 Y CA 3.497 61.601 58.100 0.007 0.000 1.115 335 Y CB -0.433 38.015 38.460 -0.020 0.000 0.969 335 Y HN -0.894 7.432 8.280 0.235 0.095 0.488 336 Q N -2.937 117.104 119.800 0.400 0.000 2.112 336 Q HA -0.451 4.091 4.340 0.335 0.000 0.206 336 Q C 2.722 178.805 176.000 0.139 0.000 0.987 336 Q CA 3.125 59.084 55.803 0.261 0.000 0.858 336 Q CB -0.692 28.149 28.738 0.171 0.000 0.905 336 Q HN -0.499 7.977 8.270 0.342 0.000 0.420 337 K N -0.845 119.625 120.400 0.116 0.000 2.009 337 K HA -0.399 3.953 4.320 0.054 0.000 0.210 337 K C 2.470 179.102 176.600 0.053 0.000 1.049 337 K CA 4.040 60.369 56.287 0.069 0.000 0.929 337 K CB -0.267 32.273 32.500 0.067 0.000 0.714 337 K HN -0.551 7.785 8.250 0.143 0.000 0.440 338 E N -1.917 118.316 120.200 0.055 0.000 2.118 338 E HA -0.286 4.162 4.350 0.164 0.000 0.195 338 E C 2.880 179.512 176.600 0.054 0.000 0.992 338 E CA 2.592 59.036 56.400 0.074 0.000 0.804 338 E CB -0.777 28.923 29.700 -0.000 0.000 0.741 338 E HN -0.429 7.963 8.360 0.053 0.000 0.458 339 Q N -1.223 118.570 119.800 -0.012 0.000 2.020 339 Q HA -0.355 3.968 4.340 -0.028 0.000 0.202 339 Q C 2.710 178.718 176.000 0.014 0.000 0.982 339 Q CA 2.882 58.680 55.803 -0.008 0.000 0.838 339 Q CB -0.533 28.221 28.738 0.026 0.000 0.899 339 Q HN -0.290 7.957 8.270 -0.020 0.011 0.423 340 R N -0.737 119.771 120.500 0.013 0.000 2.096 340 R HA -0.358 3.975 4.340 -0.011 0.000 0.235 340 R C 2.513 178.769 176.300 -0.073 0.000 1.127 340 R CA 3.315 59.406 56.100 -0.016 0.000 0.968 340 R CB -0.383 29.913 30.300 -0.006 0.000 0.861 340 R HN -0.192 8.096 8.270 0.031 0.000 0.440 341 N N 0.059 118.700 118.700 -0.100 0.000 2.069 341 N HA -0.284 4.436 4.740 -0.324 -0.174 0.191 341 N C 1.862 177.084 175.510 -0.480 0.000 1.031 341 N CA 3.257 56.113 53.050 -0.323 0.000 0.852 341 N CB -0.254 38.056 38.487 -0.296 0.000 1.018 341 N HN 0.285 8.464 8.380 -0.034 0.180 0.423 342 A N 0.033 122.790 122.820 -0.105 0.000 1.883 342 A HA -0.333 4.182 4.320 0.326 0.000 0.217 342 A C 1.988 179.557 177.584 -0.024 0.000 1.186 342 A CA 3.265 55.362 52.037 0.099 0.000 0.624 342 A CB -0.601 18.507 19.000 0.180 0.000 0.822 342 A HN -0.017 8.161 8.150 0.048 0.000 0.444 343 K N -1.812 118.563 120.400 -0.040 0.000 2.057 343 K HA -0.367 3.943 4.320 -0.017 0.000 0.206 343 K C 2.081 178.640 176.600 -0.068 0.000 1.050 343 K CA 2.883 59.148 56.287 -0.037 0.000 0.935 343 K CB -0.030 32.455 32.500 -0.025 0.000 0.715 343 K HN -0.691 7.539 8.250 -0.033 0.000 0.439 344 E N -2.303 117.829 120.200 -0.113 0.000 2.085 344 E HA -0.309 3.991 4.350 -0.083 0.000 0.194 344 E C 2.364 178.887 176.600 -0.128 0.000 0.994 344 E CA 2.345 58.672 56.400 -0.122 0.000 0.801 344 E CB -0.008 29.598 29.700 -0.156 0.000 0.743 344 E HN -0.134 8.043 8.360 -0.129 0.106 0.453 345 A N -3.209 119.499 122.820 -0.186 0.000 1.930 345 A HA -0.109 4.143 4.320 -0.113 0.000 0.217 345 A C 0.925 178.483 177.584 -0.043 0.000 1.175 345 A CA 0.855 52.817 52.037 -0.125 0.000 0.627 345 A CB 0.300 19.216 19.000 -0.140 0.000 0.815 345 A HN -0.185 7.803 8.150 -0.270 0.000 0.443 346 G N -1.498 107.285 108.800 -0.029 0.000 2.350 346 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.298 346 G HA3 -0.380 3.572 3.960 -0.013 0.000 0.298 346 G C -0.292 174.615 174.900 0.011 0.000 1.037 346 G CA 0.809 45.906 45.100 -0.006 0.000 1.074 346 G HN -0.400 7.783 8.290 -0.046 0.080 0.511 347 G N -0.183 108.638 108.800 0.034 0.000 2.492 347 G HA2 -0.153 3.824 3.960 0.028 0.000 0.065 347 G HA3 -0.153 3.826 3.960 0.031 0.000 0.065 347 G C -1.104 173.833 174.900 0.062 0.000 0.956 347 G CA 0.699 45.822 45.100 0.038 0.000 1.223 347 G HN -0.196 8.124 8.290 0.050 0.000 0.511 348 N N 2.991 121.730 118.700 0.064 0.000 2.739 348 N HA 0.146 4.913 4.740 0.044 0.000 0.266 348 N C -1.313 174.274 175.510 0.129 0.000 1.168 348 N CA 0.376 53.465 53.050 0.065 0.000 1.055 348 N CB -1.303 37.207 38.487 0.039 0.000 1.393 348 N HN 0.220 8.632 8.380 0.053 0.000 0.514 349 Y N 4.892 125.182 120.300 -0.017 0.000 2.287 349 Y HA 0.011 4.550 4.550 -0.018 0.000 0.321 349 Y C -1.844 174.040 175.900 -0.026 0.000 1.173 349 Y CA -0.067 58.021 58.100 -0.020 0.000 1.124 349 Y CB 1.808 40.257 38.460 -0.019 0.000 1.201 349 Y HN -0.346 8.011 8.280 0.129 0.000 0.421 350 T N 6.895 121.148 114.554 -0.501 0.000 2.837 350 T HA 0.367 4.620 4.350 -0.162 0.000 0.285 350 T C -1.556 172.815 174.700 -0.547 0.000 0.984 350 T CA -3.341 58.545 62.100 -0.356 0.000 1.049 350 T CB 1.079 69.807 68.868 -0.234 0.000 0.947 350 T HN 0.155 8.054 8.240 -0.567 0.000 0.472 351 P HA -0.016 4.437 4.420 0.054 0.000 0.271 351 P C -0.860 176.353 177.300 -0.145 0.000 1.216 351 P CA -0.329 62.716 63.100 -0.092 0.000 0.776 351 P CB 0.515 32.185 31.700 -0.051 0.000 0.881 352 A N 3.157 125.923 122.820 -0.090 0.000 2.259 352 A HA -0.121 4.137 4.320 -0.104 0.000 0.208 352 A C -1.335 176.212 177.584 -0.061 0.000 1.201 352 A CA 1.202 53.193 52.037 -0.076 0.000 0.824 352 A CB 0.593 19.572 19.000 -0.034 0.000 0.838 352 A HN 0.185 8.606 8.150 -0.016 -0.281 0.485 353 L N -5.244 115.923 121.223 -0.094 0.000 2.568 353 L HA 0.314 4.617 4.340 -0.061 0.000 0.257 353 L C -2.182 174.548 176.870 -0.233 0.000 1.024 353 L CA -0.501 54.276 54.840 -0.105 0.000 0.854 353 L CB 4.184 46.211 42.059 -0.054 0.000 1.460 353 L HN -0.706 7.372 8.230 -0.114 0.084 0.409 354 T N -8.803 105.651 114.554 -0.168 0.000 2.671 354 T HA 0.278 4.267 4.350 -0.600 0.000 0.300 354 T C 0.174 174.973 174.700 0.166 0.000 1.238 354 T CA -2.157 59.824 62.100 -0.198 0.000 1.020 354 T CB 2.499 71.310 68.868 -0.095 0.000 1.503 354 T HN -0.398 7.816 8.240 -0.042 0.000 0.497 355 E N 0.473 120.873 120.200 0.334 0.000 2.209 355 E HA -0.396 4.189 4.350 0.392 0.000 0.196 355 E C 1.979 178.699 176.600 0.200 0.000 0.993 355 E CA 4.140 60.730 56.400 0.316 0.000 0.819 355 E CB -0.717 29.093 29.700 0.184 0.000 0.745 355 E HN 0.619 9.129 8.360 0.250 0.000 0.477 356 Q N -1.750 118.123 119.800 0.123 0.000 2.084 356 Q HA -0.331 4.059 4.340 0.084 0.000 0.202 356 Q C 2.353 178.423 176.000 0.116 0.000 0.978 356 Q CA 3.026 58.883 55.803 0.090 0.000 0.844 356 Q CB -0.146 28.613 28.738 0.035 0.000 0.898 356 Q HN -0.496 7.794 8.270 0.095 0.037 0.426 357 E N -0.506 119.754 120.200 0.099 0.000 2.107 357 E HA -0.201 4.186 4.350 0.062 0.000 0.191 357 E C 2.401 179.058 176.600 0.096 0.000 0.982 357 E CA 2.296 58.743 56.400 0.079 0.000 0.809 357 E CB -0.382 29.349 29.700 0.052 0.000 0.756 357 E HN -0.524 7.799 8.360 0.089 0.091 0.459 358 V N 1.333 121.339 119.914 0.152 0.000 2.229 358 V HA -0.569 3.569 4.120 0.030 0.000 0.243 358 V C 1.686 177.879 176.094 0.166 0.000 1.042 358 V CA 4.875 67.251 62.300 0.127 0.000 1.000 358 V CB 0.035 31.957 31.823 0.166 0.000 0.637 358 V HN -0.398 7.912 8.190 0.200 0.000 0.446 359 Y N -0.308 120.096 120.300 0.173 0.000 2.256 359 Y HA -0.527 4.298 4.550 0.458 0.000 0.288 359 Y C 1.336 177.281 175.900 0.075 0.000 1.155 359 Y CA 3.553 61.791 58.100 0.230 0.000 1.203 359 Y CB -0.323 38.246 38.460 0.183 0.000 0.980 359 Y HN 0.300 8.803 8.280 0.372 0.000 0.530 360 A N -1.016 121.968 122.820 0.274 0.000 1.845 360 A HA -0.475 3.987 4.320 0.236 0.000 0.215 360 A C 2.099 179.695 177.584 0.019 0.000 1.195 360 A CA 3.274 55.407 52.037 0.159 0.000 0.616 360 A CB -0.743 18.324 19.000 0.112 0.000 0.832 360 A HN -0.295 7.996 8.150 0.264 0.018 0.443 361 Q N -1.583 118.198 119.800 -0.030 0.000 2.119 361 Q HA -0.331 3.974 4.340 -0.059 0.000 0.201 361 Q C 2.740 178.609 176.000 -0.218 0.000 0.972 361 Q CA 2.803 58.550 55.803 -0.093 0.000 0.847 361 Q CB 0.166 28.854 28.738 -0.084 0.000 0.903 361 Q HN -0.356 7.915 8.270 0.002 0.000 0.433 362 V N 0.176 119.874 119.914 -0.360 0.000 2.358 362 V HA -0.498 3.204 4.120 -0.696 0.000 0.246 362 V C 1.575 177.238 176.094 -0.719 0.000 1.047 362 V CA 3.888 65.764 62.300 -0.706 0.000 1.035 362 V CB -0.565 30.621 31.823 -1.063 0.000 0.658 362 V HN 0.069 8.094 8.190 -0.274 0.000 0.452 363 A N -1.291 121.254 122.820 -0.458 0.000 1.978 363 A HA -0.400 3.732 4.320 -0.312 0.000 0.220 363 A C 1.122 178.634 177.584 -0.120 0.000 1.170 363 A CA 3.494 55.366 52.037 -0.275 0.000 0.636 363 A CB -0.437 18.502 19.000 -0.101 0.000 0.810 363 A HN 0.033 7.852 8.150 -0.371 0.109 0.448 364 R N -3.523 116.911 120.500 -0.110 0.000 2.092 364 R HA -0.280 4.066 4.340 0.011 0.000 0.231 364 R C 2.646 178.948 176.300 0.005 0.000 1.119 364 R CA 2.608 58.690 56.100 -0.029 0.000 0.970 364 R CB -0.366 29.921 30.300 -0.023 0.000 0.864 364 R HN -0.621 7.439 8.270 -0.145 0.123 0.440 365 L N -1.166 120.011 121.223 -0.077 0.000 2.027 365 L HA -0.241 4.195 4.340 0.160 0.000 0.206 365 L C 2.060 179.214 176.870 0.474 0.000 1.074 365 L CA 2.399 57.295 54.840 0.094 0.000 0.745 365 L CB 0.105 42.100 42.059 -0.106 0.000 0.898 365 L HN -0.774 7.223 8.230 -0.227 0.097 0.433 366 F N -4.951 115.101 119.950 0.170 0.000 2.913 366 F HA 0.132 4.877 4.527 0.363 0.000 0.306 366 F C 0.467 176.326 175.800 0.098 0.000 1.205 366 F CA -3.986 54.139 58.000 0.207 0.000 1.359 366 F CB -3.300 35.794 39.000 0.157 0.000 1.260 366 F HN -0.250 7.956 8.300 -0.157 0.000 0.545 367 K N 1.129 121.674 120.400 0.243 0.000 1.977 367 K HA -0.331 4.060 4.320 0.119 0.000 0.218 367 K C 0.895 177.551 176.600 0.094 0.000 1.051 367 K CA 2.964 59.330 56.287 0.131 0.000 0.953 367 K CB -0.523 32.032 32.500 0.091 0.000 0.727 367 K HN -0.579 7.741 8.250 0.265 0.089 0.445 368 N N -5.149 113.580 118.700 0.048 0.000 2.362 368 N HA -0.102 4.644 4.740 0.010 0.000 0.211 368 N C -0.859 174.631 175.510 -0.033 0.000 1.170 368 N CA 0.034 53.080 53.050 -0.005 0.000 0.828 368 N CB -1.174 37.285 38.487 -0.047 0.000 1.034 368 N HN 0.183 8.590 8.380 0.044 0.000 0.475 369 Q N -2.766 117.046 119.800 0.021 0.000 2.632 369 Q HA 0.180 4.487 4.340 -0.055 0.000 0.352 369 Q C -0.084 175.959 176.000 0.072 0.000 0.821 369 Q CA -0.850 54.943 55.803 -0.016 0.000 1.060 369 Q CB -0.464 28.197 28.738 -0.129 0.000 1.429 369 Q HN -0.618 7.503 8.270 0.099 0.208 0.391 370 E N 2.045 122.298 120.200 0.088 0.000 2.273 370 E HA -0.423 4.031 4.350 0.172 0.000 0.198 370 E C 1.019 177.689 176.600 0.116 0.000 1.002 370 E CA 3.258 59.732 56.400 0.124 0.000 0.828 370 E CB -0.426 29.333 29.700 0.099 0.000 0.747 370 E HN 0.557 8.954 8.360 0.061 0.000 0.491 371 D N -0.259 120.174 120.400 0.054 0.000 2.078 371 D HA -0.222 4.453 4.640 0.057 0.000 0.193 371 D C 2.097 178.430 176.300 0.055 0.000 0.990 371 D CA 2.993 57.014 54.000 0.035 0.000 0.827 371 D CB -0.969 39.816 40.800 -0.026 0.000 0.975 371 D HN 0.196 8.525 8.370 0.023 0.055 0.451 372 L N -0.949 120.257 121.223 -0.028 0.000 2.081 372 L HA -0.389 3.816 4.340 -0.225 0.000 0.212 372 L C 2.175 179.275 176.870 0.383 0.000 1.080 372 L CA 2.831 57.627 54.840 -0.074 0.000 0.754 372 L CB -0.221 41.562 42.059 -0.461 0.000 0.893 372 L HN -0.662 7.521 8.230 -0.079 0.000 0.433 373 L N -1.729 119.737 121.223 0.405 0.000 2.046 373 L HA -0.412 4.258 4.340 0.550 0.000 0.208 373 L C 2.524 179.634 176.870 0.399 0.000 1.077 373 L CA 3.244 58.344 54.840 0.433 0.000 0.747 373 L CB -0.481 41.735 42.059 0.261 0.000 0.896 373 L HN -0.589 7.735 8.230 0.295 0.083 0.432 374 S N -1.019 114.856 115.700 0.292 0.000 2.359 374 S HA -0.406 4.216 4.470 0.253 0.000 0.224 374 S C 1.800 176.536 174.600 0.225 0.000 1.035 374 S CA 3.631 61.973 58.200 0.236 0.000 1.018 374 S CB 0.024 63.318 63.200 0.156 0.000 0.876 374 S HN -0.044 8.330 8.310 0.242 0.081 0.448 375 E N 0.154 120.520 120.200 0.276 0.000 2.110 375 E HA -0.258 4.181 4.350 0.149 0.000 0.193 375 E C 2.470 179.198 176.600 0.214 0.000 0.988 375 E CA 2.396 58.968 56.400 0.288 0.000 0.804 375 E CB -0.041 29.921 29.700 0.436 0.000 0.745 375 E HN -0.561 7.965 8.360 0.277 0.000 0.458 376 F N 0.990 121.133 119.950 0.322 0.000 2.065 376 F HA -0.321 4.202 4.527 -0.008 0.000 0.298 376 F C 1.867 177.663 175.800 -0.006 0.000 1.112 376 F CA 2.918 61.012 58.000 0.157 0.000 1.212 376 F CB -0.041 39.177 39.000 0.364 0.000 0.975 376 F HN 0.386 8.955 8.300 0.765 0.189 0.476 377 G N -4.117 104.738 108.800 0.093 0.000 2.527 377 G HA2 -0.403 3.656 3.960 -0.004 0.000 0.219 377 G HA3 -0.403 3.686 3.960 0.215 0.000 0.219 377 G C 0.349 175.136 174.900 -0.188 0.000 1.117 377 G CA 1.393 46.507 45.100 0.023 0.000 0.759 377 G HN -0.037 8.461 8.290 0.347 0.000 0.556 378 Q N -0.371 119.201 119.800 -0.380 0.000 2.369 378 Q HA -0.250 3.941 4.340 -0.249 0.000 0.206 378 Q C 1.272 176.984 176.000 -0.481 0.000 0.963 378 Q CA 1.893 57.427 55.803 -0.448 0.000 0.894 378 Q CB -0.031 28.390 28.738 -0.528 0.000 0.965 378 Q HN -0.403 7.433 8.270 -0.403 0.192 0.475 379 F N -2.676 117.141 119.950 -0.221 0.000 2.222 379 F HA -0.043 4.367 4.527 -0.195 0.000 0.285 379 F C 0.724 176.379 175.800 -0.242 0.000 1.068 379 F CA 1.204 59.055 58.000 -0.249 0.000 1.265 379 F CB 0.965 39.771 39.000 -0.323 0.000 1.087 379 F HN -0.565 7.236 8.300 -0.764 0.041 0.511 380 L N -4.528 116.609 121.223 -0.143 0.000 2.257 380 L HA 0.511 4.794 4.340 -0.094 0.000 0.290 380 L C -1.391 175.421 176.870 -0.096 0.000 1.044 380 L CA -2.448 52.307 54.840 -0.142 0.000 0.810 380 L CB -0.247 41.679 42.059 -0.220 0.000 1.193 380 L HN -0.801 7.274 8.230 -0.259 0.000 0.425 381 P HA 0.038 4.419 4.420 -0.065 0.000 0.207 381 P C 0.788 178.048 177.300 -0.067 0.000 1.212 381 P CA 1.219 64.285 63.100 -0.056 0.000 0.914 381 P CB 0.531 32.208 31.700 -0.039 0.000 0.750 382 D N 1.459 121.830 120.400 -0.048 0.000 2.597 382 D HA 0.011 4.602 4.640 -0.082 0.000 0.228 382 D C -1.348 174.908 176.300 -0.074 0.000 1.120 382 D CA 0.937 54.901 54.000 -0.061 0.000 1.083 382 D CB -1.807 38.973 40.800 -0.033 0.000 1.116 382 D HN 0.231 8.584 8.370 -0.028 0.000 0.487 383 A N 0.000 122.724 122.820 -0.159 0.000 2.254 383 A HA 0.000 4.232 4.320 -0.146 0.000 0.244 383 A CA 0.000 51.905 52.037 -0.220 0.000 0.836 383 A CB 0.000 19.006 19.000 0.009 0.000 0.831 383 A HN 0.000 7.977 8.150 -0.197 0.055 0.486