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 2rnm_1_D DATA FIRST_RESID 217 DATA SEQUENCE MKIDAIVGRN SAKDIRTEER ARVQLGNVVT AAALHGGIRI SDQTTNSVET DATA SEQUENCE VVGKGESRVL IGNEYGGKGF WDNHHHHHH 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 217 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 217 M C 0.000 176.298 176.300 -0.003 0.000 1.140 217 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 217 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 218 K N 4.289 124.687 120.400 -0.003 0.000 2.349 218 K HA 0.093 4.411 4.320 -0.003 0.000 0.288 218 K C -0.480 176.117 176.600 -0.004 0.000 1.058 218 K CA 0.231 56.516 56.287 -0.004 0.000 0.953 218 K CB 0.192 32.689 32.500 -0.004 0.000 0.997 218 K HN -0.010 8.237 8.250 -0.004 0.000 0.477 219 I N 1.707 122.275 120.570 -0.004 0.000 3.399 219 I HA 0.210 4.378 4.170 -0.004 0.000 0.345 219 I C -1.024 175.090 176.117 -0.004 0.000 1.512 219 I CA -0.735 60.562 61.300 -0.004 0.000 1.047 219 I CB 0.469 38.467 38.000 -0.004 0.000 1.552 219 I HN 0.272 8.480 8.210 -0.003 0.000 0.494 220 D N 2.300 122.697 120.400 -0.004 0.000 2.469 220 D HA 0.259 4.896 4.640 -0.004 0.000 0.251 220 D C -1.416 174.881 176.300 -0.005 0.000 1.173 220 D CA -0.245 53.752 54.000 -0.004 0.000 0.882 220 D CB 0.471 41.269 40.800 -0.004 0.000 1.129 220 D HN -0.224 8.077 8.370 -0.004 0.066 0.549 221 A N 3.042 125.859 122.820 -0.005 0.000 2.511 221 A HA 0.177 4.494 4.320 -0.005 0.000 0.293 221 A C -1.224 176.356 177.584 -0.006 0.000 1.098 221 A CA -0.512 51.522 52.037 -0.006 0.000 0.643 221 A CB 1.471 20.467 19.000 -0.006 0.000 1.302 221 A HN -0.132 8.015 8.150 -0.005 0.000 0.446 222 I N -1.657 118.909 120.570 -0.006 0.000 3.269 222 I HA 0.163 4.329 4.170 -0.006 0.000 0.287 222 I C -0.074 176.038 176.117 -0.008 0.000 1.152 222 I CA -0.162 61.134 61.300 -0.007 0.000 1.263 222 I CB 0.750 38.746 38.000 -0.007 0.000 1.439 222 I HN -0.231 7.975 8.210 -0.007 0.000 0.637 223 V N 1.650 121.559 119.914 -0.008 0.000 2.341 223 V HA -0.019 4.096 4.120 -0.009 0.000 0.240 223 V C 0.737 176.825 176.094 -0.011 0.000 1.035 223 V CA 0.491 62.785 62.300 -0.009 0.000 1.033 223 V CB -0.240 31.578 31.823 -0.009 0.000 0.678 223 V HN 0.190 8.375 8.190 -0.007 0.000 0.464 224 G N -1.663 107.130 108.800 -0.011 0.000 2.315 224 G HA2 -0.024 3.929 3.960 -0.012 0.000 0.296 224 G HA3 -0.024 3.928 3.960 -0.014 0.000 0.296 224 G C -0.989 173.903 174.900 -0.013 0.000 1.289 224 G CA -0.894 44.198 45.100 -0.012 0.000 0.996 224 G HN -0.485 7.799 8.290 -0.010 0.000 0.487 225 R N 0.147 120.638 120.500 -0.015 0.000 2.054 225 R HA -0.079 4.253 4.340 -0.013 0.000 0.223 225 R C -0.246 176.042 176.300 -0.020 0.000 1.176 225 R CA 0.739 56.830 56.100 -0.016 0.000 0.934 225 R CB 0.497 30.787 30.300 -0.017 0.000 0.828 225 R HN 0.201 8.461 8.270 -0.016 0.000 0.441 226 N N -0.309 118.376 118.700 -0.025 0.000 2.401 226 N HA 0.059 4.999 4.740 -0.032 -0.219 0.255 226 N C -0.921 174.572 175.510 -0.028 0.000 1.110 226 N CA 0.324 53.356 53.050 -0.032 0.000 0.949 226 N CB 0.465 38.926 38.487 -0.043 0.000 1.110 226 N HN -0.255 8.110 8.380 -0.025 0.000 0.490 227 S N 4.315 120.000 115.700 -0.025 0.000 2.536 227 S HA 0.262 4.719 4.470 -0.021 0.000 0.287 227 S C -2.299 172.289 174.600 -0.021 0.000 1.101 227 S CA -1.398 56.789 58.200 -0.021 0.000 0.950 227 S CB 1.832 65.023 63.200 -0.016 0.000 1.056 227 S HN 0.439 8.733 8.310 -0.025 0.000 0.481 228 A N 5.783 128.592 122.820 -0.019 0.000 2.332 228 A HA 0.381 4.834 4.320 -0.018 -0.144 0.300 228 A C -0.598 176.979 177.584 -0.012 0.000 1.153 228 A CA -1.013 51.014 52.037 -0.017 0.000 0.764 228 A CB 2.341 21.328 19.000 -0.020 0.000 1.174 228 A HN 0.448 8.588 8.150 -0.018 0.000 0.467 229 K N 1.719 122.113 120.400 -0.010 0.000 2.155 229 K HA -0.128 4.187 4.320 -0.007 0.000 0.203 229 K C -0.265 176.331 176.600 -0.006 0.000 1.052 229 K CA 1.683 57.966 56.287 -0.007 0.000 0.948 229 K CB 0.728 33.224 32.500 -0.006 0.000 0.728 229 K HN 0.555 8.799 8.250 -0.010 0.000 0.448 230 D N -4.514 115.883 120.400 -0.006 0.000 2.787 230 D HA 0.125 4.762 4.640 -0.004 0.000 0.215 230 D C -2.599 173.698 176.300 -0.004 0.000 1.246 230 D CA -0.061 53.937 54.000 -0.004 0.000 0.798 230 D CB 2.939 43.737 40.800 -0.002 0.000 1.649 230 D HN -0.538 7.828 8.370 -0.007 0.000 0.507 231 I N 1.768 122.337 120.570 -0.002 0.000 2.512 231 I HA 0.155 4.440 4.170 0.000 -0.114 0.287 231 I C -1.522 174.597 176.117 0.004 0.000 1.069 231 I CA -0.934 60.365 61.300 -0.000 0.000 1.056 231 I CB 2.548 40.546 38.000 -0.003 0.000 1.229 231 I HN 0.214 8.423 8.210 -0.002 0.000 0.429 232 R N 7.347 127.851 120.500 0.007 0.000 2.387 232 R HA 0.458 4.803 4.340 0.008 0.000 0.314 232 R C -1.392 174.916 176.300 0.014 0.000 0.958 232 R CA -1.538 54.568 56.100 0.009 0.000 0.846 232 R CB 2.510 32.815 30.300 0.008 0.000 1.147 232 R HN 0.785 8.943 8.270 0.007 0.117 0.447 233 T N 0.830 115.393 114.554 0.015 0.000 2.921 233 T HA 0.175 4.539 4.350 0.023 0.000 0.297 233 T C -0.716 173.995 174.700 0.018 0.000 1.013 233 T CA -1.303 60.809 62.100 0.020 0.000 0.990 233 T CB 2.408 71.291 68.868 0.024 0.000 1.023 233 T HN 0.268 8.516 8.240 0.012 0.000 0.447 234 E N 2.721 122.932 120.200 0.019 0.000 2.449 234 E HA 0.179 4.538 4.350 0.015 0.000 0.278 234 E C -1.528 175.082 176.600 0.017 0.000 0.992 234 E CA -1.122 55.288 56.400 0.016 0.000 0.807 234 E CB 2.745 32.453 29.700 0.012 0.000 1.350 234 E HN -0.196 8.177 8.360 0.021 0.000 0.462 235 E N -0.662 119.546 120.200 0.014 0.000 2.442 235 E HA -0.385 3.972 4.350 0.011 0.000 0.177 235 E C -0.922 175.688 176.600 0.016 0.000 1.505 235 E CA 0.750 57.158 56.400 0.013 0.000 0.662 235 E CB -1.545 28.163 29.700 0.013 0.000 1.117 235 E HN 0.719 9.087 8.360 0.012 0.000 0.375 236 R N -4.577 115.933 120.500 0.016 0.000 3.610 236 R HA -0.470 3.881 4.340 0.017 0.000 0.274 236 R C -1.319 174.995 176.300 0.024 0.000 1.123 236 R CA 0.511 56.622 56.100 0.018 0.000 0.747 236 R CB -1.785 28.524 30.300 0.015 0.000 1.149 236 R HN 0.234 8.512 8.270 0.014 0.000 0.471 237 A N -2.919 119.917 122.820 0.027 0.000 2.322 237 A HA 0.363 4.784 4.320 0.042 -0.076 0.269 237 A C -0.165 177.443 177.584 0.041 0.000 1.094 237 A CA -0.803 51.256 52.037 0.037 0.000 0.807 237 A CB 1.376 20.398 19.000 0.035 0.000 1.047 237 A HN -0.304 7.838 8.150 0.023 0.022 0.487 238 R N 0.346 120.880 120.500 0.056 0.000 2.686 238 R HA 0.390 4.757 4.340 0.044 0.000 0.283 238 R C -2.364 173.976 176.300 0.066 0.000 0.978 238 R CA -1.096 55.039 56.100 0.059 0.000 0.897 238 R CB 2.976 33.318 30.300 0.070 0.000 1.192 238 R HN 0.313 8.624 8.270 0.068 0.000 0.457 239 V N 3.504 123.445 119.914 0.046 0.000 2.525 239 V HA 0.371 4.671 4.120 0.038 -0.158 0.299 239 V C -1.800 174.304 176.094 0.017 0.000 1.034 239 V CA -1.804 60.514 62.300 0.030 0.000 0.863 239 V CB 1.994 33.826 31.823 0.015 0.000 0.999 239 V HN 0.367 8.580 8.190 0.038 0.000 0.423 240 Q N 9.422 129.223 119.800 0.001 0.000 2.321 240 Q HA 0.396 4.732 4.340 -0.005 0.000 0.270 240 Q C -2.394 173.570 176.000 -0.060 0.000 1.032 240 Q CA -1.610 54.184 55.803 -0.015 0.000 0.784 240 Q CB 3.258 32.001 28.738 0.009 0.000 1.264 240 Q HN 0.935 9.095 8.270 -0.006 0.106 0.448 241 L N 4.932 126.126 121.223 -0.048 0.000 2.319 241 L HA 0.665 5.084 4.340 -0.088 -0.132 0.281 241 L C 0.359 177.197 176.870 -0.054 0.000 1.005 241 L CA -1.240 53.563 54.840 -0.062 0.000 0.828 241 L CB -0.751 41.281 42.059 -0.045 0.000 1.227 241 L HN 0.426 8.637 8.230 -0.030 0.000 0.415 242 G N 3.998 112.756 108.800 -0.070 0.000 2.356 242 G HA2 -0.187 3.745 3.960 -0.047 0.000 0.300 242 G HA3 -0.187 3.749 3.960 -0.041 0.000 0.300 242 G C -2.838 172.024 174.900 -0.063 0.000 1.331 242 G CA -0.178 44.889 45.100 -0.054 0.000 0.905 242 G HN 0.562 8.695 8.290 -0.095 0.100 0.587 243 N N 0.154 118.829 118.700 -0.042 0.000 2.472 243 N HA 0.353 5.277 4.740 -0.046 -0.211 0.277 243 N C 0.031 175.531 175.510 -0.017 0.000 1.081 243 N CA -0.874 52.157 53.050 -0.032 0.000 0.973 243 N CB 1.218 39.693 38.487 -0.019 0.000 1.105 243 N HN 0.048 8.408 8.380 -0.034 0.000 0.470 244 V N 5.298 125.206 119.914 -0.011 0.000 2.333 244 V HA 0.171 4.304 4.120 0.021 0.000 0.274 244 V C -1.394 174.737 176.094 0.062 0.000 1.028 244 V CA -0.362 61.950 62.300 0.020 0.000 0.851 244 V CB 0.134 31.968 31.823 0.019 0.000 1.000 244 V HN 0.509 8.683 8.190 -0.027 0.000 0.456 245 V N 8.434 128.387 119.914 0.065 0.000 2.384 245 V HA 0.597 5.049 4.120 0.163 -0.234 0.287 245 V C 0.671 176.820 176.094 0.092 0.000 1.020 245 V CA -1.416 60.944 62.300 0.099 0.000 0.850 245 V CB 1.106 32.962 31.823 0.055 0.000 0.987 245 V HN 0.453 8.670 8.190 0.045 0.000 0.436 246 T N 4.310 118.932 114.554 0.115 0.000 2.788 246 T HA 0.172 4.563 4.350 0.068 0.000 0.287 246 T C 1.189 175.936 174.700 0.079 0.000 1.007 246 T CA -1.354 60.797 62.100 0.085 0.000 1.005 246 T CB 1.823 70.735 68.868 0.074 0.000 1.012 246 T HN 0.173 8.507 8.240 0.155 0.000 0.530 247 A N 0.627 123.481 122.820 0.057 0.000 1.933 247 A HA -0.221 4.124 4.320 0.043 0.000 0.218 247 A C 0.671 178.286 177.584 0.051 0.000 1.175 247 A CA 2.280 54.344 52.037 0.045 0.000 0.628 247 A CB -0.620 18.399 19.000 0.031 0.000 0.814 247 A HN 0.398 8.578 8.150 0.050 0.000 0.444 248 A N -2.056 120.799 122.820 0.058 0.000 1.940 248 A HA -0.178 4.168 4.320 0.043 0.000 0.219 248 A C 0.536 178.176 177.584 0.094 0.000 1.176 248 A CA 1.135 53.208 52.037 0.060 0.000 0.631 248 A CB -0.149 18.882 19.000 0.051 0.000 0.814 248 A HN -0.336 7.831 8.150 0.056 0.016 0.446 249 A N -0.739 122.168 122.820 0.146 0.000 2.512 249 A HA -0.225 4.288 4.320 0.323 0.000 0.278 249 A C -0.914 176.746 177.584 0.127 0.000 1.128 249 A CA 0.989 53.159 52.037 0.221 0.000 0.818 249 A CB -0.437 18.725 19.000 0.270 0.000 1.044 249 A HN -0.530 7.597 8.150 0.138 0.106 0.526 250 L N 3.587 124.885 121.223 0.124 0.000 2.464 250 L HA 0.221 4.601 4.340 0.067 0.000 0.264 250 L C -0.306 176.665 176.870 0.168 0.000 1.062 250 L CA -1.595 53.297 54.840 0.086 0.000 0.935 250 L CB 3.157 45.228 42.059 0.021 0.000 1.603 250 L HN -0.225 8.099 8.230 0.157 0.000 0.528 251 H N 0.686 119.762 119.070 0.009 0.000 3.253 251 H HA -0.098 4.446 4.556 -0.020 0.000 0.250 251 H C -0.068 175.267 175.328 0.010 0.000 1.051 251 H CA 0.766 56.812 56.048 -0.002 0.000 1.458 251 H CB -0.191 29.570 29.762 -0.002 0.000 1.549 251 H HN 0.156 8.455 8.280 0.032 0.000 0.506 252 G N 2.768 111.633 108.800 0.108 0.000 5.005 252 G HA2 -0.115 3.886 3.960 0.069 0.000 0.222 252 G HA3 -0.115 3.907 3.960 0.104 0.000 0.222 252 G C -0.264 174.672 174.900 0.060 0.000 1.437 252 G CA -0.121 45.029 45.100 0.083 0.000 0.894 252 G HN 0.394 8.723 8.290 0.065 0.000 0.394 253 G N 0.544 109.341 108.800 -0.004 0.000 2.135 253 G HA2 -0.318 3.614 3.960 -0.046 0.000 0.183 253 G HA3 -0.318 3.655 3.960 0.022 0.000 0.183 253 G C -0.256 174.541 174.900 -0.172 0.000 1.004 253 G CA -0.360 44.718 45.100 -0.036 0.000 0.677 253 G HN -0.300 7.976 8.290 -0.024 0.000 0.512 254 I N -1.250 119.172 120.570 -0.246 0.000 2.315 254 I HA -0.323 3.272 4.170 -0.960 0.000 0.251 254 I C -0.051 175.827 176.117 -0.399 0.000 1.125 254 I CA 1.477 62.490 61.300 -0.480 0.000 1.392 254 I CB 0.411 38.253 38.000 -0.262 0.000 1.065 254 I HN 0.091 8.216 8.210 -0.141 0.000 0.424 255 R N -0.591 119.777 120.500 -0.220 0.000 2.878 255 R HA -0.094 4.157 4.340 -0.149 0.000 0.239 255 R C 0.395 176.626 176.300 -0.115 0.000 1.515 255 R CA 0.015 56.026 56.100 -0.148 0.000 1.210 255 R CB -1.860 28.378 30.300 -0.102 0.000 1.209 255 R HN 0.010 8.146 8.270 -0.180 0.026 0.610 256 I N 1.943 122.439 120.570 -0.123 0.000 2.423 256 I HA -0.303 3.861 4.170 -0.009 0.000 0.254 256 I C -0.424 175.682 176.117 -0.018 0.000 1.151 256 I CA 1.374 62.653 61.300 -0.036 0.000 1.421 256 I CB 0.627 38.637 38.000 0.017 0.000 1.079 256 I HN -0.087 7.988 8.210 -0.178 0.029 0.431 257 S N -3.131 112.548 115.700 -0.034 0.000 3.585 257 S HA -0.320 4.132 4.470 -0.030 0.000 0.638 257 S C -1.737 172.855 174.600 -0.013 0.000 2.340 257 S CA 0.282 58.467 58.200 -0.024 0.000 2.517 257 S CB 0.041 63.229 63.200 -0.020 0.000 0.329 257 S HN -0.314 7.928 8.310 -0.052 0.037 1.795 258 D N 1.789 122.182 120.400 -0.011 0.000 2.351 258 D HA 0.045 4.680 4.640 -0.008 0.000 0.251 258 D C -0.437 175.862 176.300 -0.002 0.000 1.137 258 D CA 0.627 54.623 54.000 -0.007 0.000 0.879 258 D CB 0.178 40.973 40.800 -0.009 0.000 1.181 258 D HN -0.021 8.341 8.370 -0.014 0.000 0.448 259 Q N 3.562 123.363 119.800 0.001 0.000 1.958 259 Q HA 0.019 4.362 4.340 0.005 0.000 0.154 259 Q C -0.705 175.298 176.000 0.005 0.000 0.549 259 Q CA 0.095 55.901 55.803 0.006 0.000 0.824 259 Q CB 1.644 30.391 28.738 0.014 0.000 1.031 259 Q HN 0.376 8.646 8.270 -0.000 0.000 0.312 260 T N 2.626 117.183 114.554 0.005 0.000 2.829 260 T HA 0.138 4.490 4.350 0.003 0.000 0.282 260 T C -0.567 174.131 174.700 -0.003 0.000 0.990 260 T CA -0.476 61.626 62.100 0.003 0.000 1.028 260 T CB 0.510 69.382 68.868 0.007 0.000 0.951 260 T HN -0.050 8.195 8.240 0.007 0.000 0.460 261 T N 7.358 121.910 114.554 -0.004 0.000 2.801 261 T HA 0.047 4.391 4.350 -0.010 0.000 0.306 261 T C -1.638 173.057 174.700 -0.009 0.000 1.020 261 T CA -0.349 61.747 62.100 -0.008 0.000 0.948 261 T CB 0.932 69.796 68.868 -0.007 0.000 0.962 261 T HN 0.135 8.374 8.240 -0.002 0.000 0.465 262 N N 6.210 124.902 118.700 -0.014 0.000 2.421 262 N HA 0.076 4.809 4.740 -0.012 0.000 0.285 262 N C -1.783 173.716 175.510 -0.019 0.000 1.027 262 N CA 0.041 53.081 53.050 -0.017 0.000 0.918 262 N CB 1.743 40.215 38.487 -0.025 0.000 1.152 262 N HN 0.315 8.684 8.380 -0.017 0.000 0.485 263 S N 3.864 119.555 115.700 -0.015 0.000 2.677 263 S HA 0.594 5.286 4.470 -0.018 -0.233 0.283 263 S C -1.592 173.000 174.600 -0.013 0.000 1.159 263 S CA -0.959 57.232 58.200 -0.015 0.000 1.001 263 S CB 2.028 65.221 63.200 -0.011 0.000 1.032 263 S HN 0.286 8.589 8.310 -0.012 0.000 0.487 264 V N 7.159 127.064 119.914 -0.015 0.000 2.547 264 V HA 0.275 4.389 4.120 -0.010 0.000 0.299 264 V C -0.687 175.402 176.094 -0.009 0.000 1.040 264 V CA -2.531 59.761 62.300 -0.012 0.000 0.913 264 V CB 3.156 34.969 31.823 -0.016 0.000 0.992 264 V HN 0.705 8.884 8.190 -0.018 0.000 0.449 265 E N 7.006 127.202 120.200 -0.006 0.000 2.022 265 E HA -0.037 4.310 4.350 -0.005 0.000 0.193 265 E C -0.759 175.839 176.600 -0.004 0.000 0.969 265 E CA 2.319 58.716 56.400 -0.005 0.000 0.834 265 E CB 0.392 30.090 29.700 -0.003 0.000 0.798 265 E HN 0.487 8.844 8.360 -0.005 0.000 0.467 266 T N -2.272 112.281 114.554 -0.002 0.000 2.841 266 T HA 0.196 4.677 4.350 -0.002 -0.132 0.285 266 T C -0.942 173.759 174.700 0.000 0.000 0.991 266 T CA -1.085 61.014 62.100 -0.001 0.000 0.966 266 T CB 1.578 70.446 68.868 0.000 0.000 0.962 266 T HN -0.441 7.798 8.240 -0.002 0.000 0.438 267 V N 7.459 127.374 119.914 0.001 0.000 2.555 267 V HA 0.285 4.408 4.120 0.005 0.000 0.302 267 V C -1.566 174.533 176.094 0.008 0.000 1.038 267 V CA -1.451 60.852 62.300 0.004 0.000 0.887 267 V CB 2.315 34.139 31.823 0.002 0.000 0.991 267 V HN 0.582 8.672 8.190 0.000 0.101 0.434 268 V N 5.932 125.853 119.914 0.011 0.000 2.531 268 V HA 0.199 4.326 4.120 0.011 0.000 0.301 268 V C -0.709 175.396 176.094 0.018 0.000 1.034 268 V CA -1.241 61.066 62.300 0.012 0.000 0.865 268 V CB 2.194 34.023 31.823 0.010 0.000 0.995 268 V HN 0.364 8.562 8.190 0.012 0.000 0.424 269 G N 6.317 115.129 108.800 0.020 0.000 2.590 269 G HA2 0.403 4.380 3.960 0.029 0.000 0.310 269 G HA3 0.403 4.382 3.960 0.033 0.000 0.310 269 G C -2.427 172.486 174.900 0.022 0.000 1.347 269 G CA -1.023 44.093 45.100 0.027 0.000 0.963 269 G HN 0.266 8.480 8.290 0.017 0.086 0.494 270 K N 2.776 123.189 120.400 0.021 0.000 2.426 270 K HA 0.078 4.408 4.320 0.016 0.000 0.251 270 K C -0.768 175.842 176.600 0.016 0.000 0.941 270 K CA -1.107 55.190 56.287 0.016 0.000 0.808 270 K CB 3.303 35.809 32.500 0.011 0.000 1.265 270 K HN 0.034 8.298 8.250 0.023 0.000 0.432 271 G N 1.727 110.535 108.800 0.014 0.000 2.330 271 G HA2 -0.369 3.644 3.960 0.011 0.000 0.239 271 G HA3 -0.369 3.597 3.960 0.010 0.000 0.239 271 G C -0.087 174.824 174.900 0.017 0.000 0.818 271 G CA 0.613 45.721 45.100 0.013 0.000 1.189 271 G HN -0.187 8.225 8.290 0.013 -0.115 0.337 272 E N -0.846 119.366 120.200 0.019 0.000 2.183 272 E HA -0.619 4.001 4.350 0.026 -0.254 0.196 272 E C -1.083 175.538 176.600 0.036 0.000 1.364 272 E CA 1.133 57.547 56.400 0.024 0.000 0.700 272 E CB -1.644 28.066 29.700 0.017 0.000 1.106 272 E HN 0.146 8.421 8.360 0.018 0.095 0.347 273 S N -0.993 114.733 115.700 0.043 0.000 2.584 273 S HA -0.015 4.492 4.470 0.061 0.000 0.273 273 S C -0.853 173.801 174.600 0.089 0.000 1.311 273 S CA 0.601 58.837 58.200 0.060 0.000 1.034 273 S CB 1.311 64.540 63.200 0.050 0.000 0.939 273 S HN -0.621 7.710 8.310 0.037 0.000 0.513 274 R N 4.013 124.596 120.500 0.138 0.000 2.437 274 R HA 0.624 5.236 4.340 0.177 -0.166 0.310 274 R C -0.551 175.878 176.300 0.215 0.000 0.955 274 R CA -1.059 55.174 56.100 0.220 0.000 0.851 274 R CB 1.951 32.454 30.300 0.340 0.000 1.161 274 R HN 0.200 8.553 8.270 0.138 0.000 0.446 275 V N 5.020 125.013 119.914 0.133 0.000 2.409 275 V HA 0.215 4.346 4.120 0.018 0.000 0.291 275 V C -2.427 173.618 176.094 -0.081 0.000 1.020 275 V CA -0.717 61.598 62.300 0.025 0.000 0.848 275 V CB 2.400 34.229 31.823 0.011 0.000 0.990 275 V HN 0.650 8.919 8.190 0.133 0.000 0.430 276 L N 8.112 129.175 121.223 -0.265 0.000 2.372 276 L HA 0.797 5.189 4.340 -0.310 -0.238 0.273 276 L C -0.944 175.724 176.870 -0.335 0.000 0.989 276 L CA -1.464 53.106 54.840 -0.451 0.000 0.841 276 L CB 1.870 43.242 42.059 -1.144 0.000 1.225 276 L HN 0.431 8.513 8.230 -0.246 0.000 0.414 277 I N 5.335 125.775 120.570 -0.218 0.000 2.371 277 I HA 0.193 4.270 4.170 -0.154 0.000 0.282 277 I C -1.532 174.501 176.117 -0.141 0.000 1.031 277 I CA -1.724 59.485 61.300 -0.152 0.000 1.180 277 I CB -1.396 36.548 38.000 -0.094 0.000 1.336 277 I HN 0.494 8.591 8.210 -0.187 0.000 0.467 278 G N 6.971 115.684 108.800 -0.145 0.000 2.362 278 G HA2 -0.120 3.903 3.960 -0.079 0.000 0.288 278 G HA3 -0.120 3.953 3.960 -0.108 -0.178 0.288 278 G C -2.289 172.539 174.900 -0.120 0.000 1.305 278 G CA -0.333 44.700 45.100 -0.112 0.000 0.910 278 G HN 0.014 8.210 8.290 -0.157 0.000 0.518 279 N N -0.671 117.982 118.700 -0.077 0.000 2.472 279 N HA 0.132 4.828 4.740 -0.073 0.000 0.289 279 N C -1.165 174.312 175.510 -0.055 0.000 1.156 279 N CA -0.917 52.100 53.050 -0.056 0.000 0.940 279 N CB 1.451 39.936 38.487 -0.003 0.000 1.200 279 N HN 0.093 8.438 8.380 -0.059 0.000 0.511 280 E N -1.155 119.013 120.200 -0.054 0.000 2.185 280 E HA 0.317 4.804 4.350 -0.007 -0.141 0.261 280 E C -1.805 174.817 176.600 0.037 0.000 0.879 280 E CA -1.193 55.187 56.400 -0.034 0.000 0.756 280 E CB 1.368 30.993 29.700 -0.125 0.000 1.152 280 E HN 0.032 8.357 8.360 -0.058 0.000 0.416 281 Y N 6.524 126.807 120.300 -0.028 0.000 2.377 281 Y HA 0.177 4.724 4.550 -0.004 0.000 0.339 281 Y C -1.726 174.176 175.900 0.004 0.000 1.011 281 Y CA -0.487 57.609 58.100 -0.007 0.000 1.093 281 Y CB 2.673 41.131 38.460 -0.003 0.000 1.201 281 Y HN 0.780 9.064 8.280 0.176 0.101 0.455 282 G N 3.866 112.546 108.800 -0.200 0.000 2.361 282 G HA2 -0.177 3.808 3.960 0.041 0.000 0.331 282 G HA3 -0.177 3.830 3.960 0.078 0.000 0.331 282 G C -1.943 172.902 174.900 -0.092 0.000 1.324 282 G CA -0.564 44.518 45.100 -0.029 0.000 0.984 282 G HN -0.171 7.708 8.290 -0.685 0.000 0.586 283 G N -1.263 107.523 108.800 -0.023 0.000 2.468 283 G HA2 0.212 4.151 3.960 -0.035 0.000 0.320 283 G HA3 0.212 4.167 3.960 -0.009 0.000 0.320 283 G C -0.729 174.180 174.900 0.016 0.000 1.137 283 G CA -0.152 44.939 45.100 -0.015 0.000 0.984 283 G HN -0.092 8.207 8.290 0.015 0.000 0.462 284 K N 6.953 127.370 120.400 0.028 0.000 2.929 284 K HA 0.136 4.484 4.320 0.046 0.000 0.155 284 K C 0.729 177.380 176.600 0.085 0.000 1.096 284 K CA 0.249 56.565 56.287 0.049 0.000 1.123 284 K CB 0.964 33.490 32.500 0.042 0.000 0.757 284 K HN 0.285 8.549 8.250 0.023 0.000 0.405 285 G N 0.188 109.045 108.800 0.096 0.000 4.754 285 G HA2 -0.383 3.652 3.960 0.125 0.000 0.222 285 G HA3 -0.383 3.682 3.960 0.174 0.000 0.222 285 G C -0.822 174.241 174.900 0.272 0.000 1.377 285 G CA 1.035 46.229 45.100 0.157 0.000 0.942 285 G HN 0.250 8.579 8.290 0.065 0.000 0.671 286 F N -0.789 119.205 119.950 0.074 0.000 2.769 286 F HA 0.114 4.845 4.527 0.118 -0.134 0.313 286 F C -1.257 174.626 175.800 0.139 0.000 1.146 286 F CA -0.713 57.355 58.000 0.112 0.000 0.934 286 F CB 1.306 40.374 39.000 0.115 0.000 1.283 286 F HN -0.435 7.938 8.300 0.222 0.060 0.443 287 W N 5.547 126.392 121.300 -0.759 0.000 2.277 287 W HA -0.314 4.208 4.660 -0.231 0.000 0.330 287 W C -1.366 175.166 176.519 0.021 0.000 1.263 287 W CA 2.250 59.367 57.345 -0.379 0.000 1.211 287 W CB 0.588 29.720 29.460 -0.546 0.000 1.167 287 W HN 0.122 7.805 8.180 -1.494 -0.399 0.459 288 D N -1.442 118.874 120.400 -0.140 0.000 2.855 288 D HA 0.074 4.495 4.640 -0.365 0.000 0.241 288 D C -1.735 174.631 176.300 0.109 0.000 1.277 288 D CA 0.040 53.754 54.000 -0.476 0.000 0.918 288 D CB 1.277 41.053 40.800 -1.706 0.000 1.462 288 D HN -0.140 8.607 8.370 0.629 0.000 0.559 289 N N 3.349 122.070 118.700 0.035 0.000 2.823 289 N HA 0.034 4.771 4.740 -0.006 0.000 0.251 289 N C -0.637 174.860 175.510 -0.023 0.000 1.392 289 N CA -0.653 52.396 53.050 -0.002 0.000 0.864 289 N CB 1.456 39.892 38.487 -0.085 0.000 1.481 289 N HN 0.077 8.442 8.380 -0.026 0.000 0.508 290 H N -0.273 118.670 119.070 -0.211 0.000 2.256 290 H HA -0.134 4.267 4.556 -0.258 0.000 0.299 290 H C -0.106 175.030 175.328 -0.319 0.000 1.071 290 H CA 2.344 58.178 56.048 -0.357 0.000 1.280 290 H CB 0.568 29.968 29.762 -0.604 0.000 1.370 290 H HN 0.222 8.492 8.280 -0.016 0.000 0.490 291 H N -7.324 111.733 119.070 -0.022 0.000 2.838 291 H HA 0.088 4.550 4.556 -0.157 0.000 0.269 291 H C -1.355 174.001 175.328 0.047 0.000 1.463 291 H CA -0.815 55.159 56.048 -0.123 0.000 1.141 291 H CB 0.618 30.214 29.762 -0.276 0.000 1.821 291 H HN -0.538 7.606 8.280 -0.227 0.000 0.544 292 H N -1.744 117.489 119.070 0.272 0.000 2.190 292 H HA -0.066 4.590 4.556 0.166 0.000 0.357 292 H C -0.225 175.290 175.328 0.311 0.000 1.993 292 H CA -0.028 56.146 56.048 0.210 0.000 1.395 292 H CB 0.705 30.542 29.762 0.125 0.000 1.620 292 H HN 0.027 8.191 8.280 -0.194 0.000 0.530 293 H N -1.678 117.566 119.070 0.290 0.000 2.732 293 H HA -0.008 4.692 4.556 0.239 0.000 0.351 293 H C 0.053 175.528 175.328 0.246 0.000 1.090 293 H CA 0.719 56.901 56.048 0.225 0.000 1.431 293 H CB 0.133 29.979 29.762 0.139 0.000 1.447 293 H HN 0.008 8.552 8.280 0.440 0.000 0.582 294 H N 3.295 122.105 119.070 -0.432 0.000 2.850 294 H HA 0.189 4.615 4.556 -0.218 0.000 0.297 294 H C -0.349 174.727 175.328 -0.421 0.000 1.508 294 H CA -0.529 55.323 56.048 -0.327 0.000 1.513 294 H CB 0.806 30.479 29.762 -0.149 0.000 1.803 294 H HN 0.451 8.560 8.280 -0.286 0.000 0.830 295 H N 0.000 118.804 119.070 -0.443 0.000 2.539 295 H HA 0.000 4.406 4.556 -0.250 0.000 0.296 295 H CA 0.000 55.876 56.048 -0.286 0.000 1.023 295 H CB 0.000 29.598 29.762 -0.274 0.000 1.292 295 H HN 0.000 7.906 8.280 -0.623 0.000 0.496