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_A 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 4.480 4.480 -0.000 0.000 0.227 217 M C 0.000 176.300 176.300 -0.000 0.000 1.140 217 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 217 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 218 K N -0.136 120.263 120.400 -0.001 0.000 6.402 218 K HA -0.127 4.192 4.320 -0.001 0.000 0.650 218 K C -1.839 174.761 176.600 -0.000 0.000 1.670 218 K CA 0.305 56.592 56.287 -0.001 0.000 1.619 218 K CB -0.899 31.601 32.500 -0.001 0.000 1.825 218 K HN -0.021 8.229 8.250 -0.001 0.000 0.338 219 I N 2.605 123.175 120.570 -0.001 0.000 2.465 219 I HA 0.153 4.323 4.170 0.000 0.000 0.291 219 I C -0.986 175.131 176.117 -0.000 0.000 1.014 219 I CA -0.830 60.470 61.300 -0.000 0.000 1.093 219 I CB 0.443 38.442 38.000 -0.000 0.000 1.267 219 I HN 0.123 8.332 8.210 -0.001 0.000 0.431 220 D N 7.963 128.363 120.400 0.000 0.000 2.683 220 D HA 0.066 4.706 4.640 0.000 0.000 0.246 220 D C -1.879 174.421 176.300 0.001 0.000 1.238 220 D CA -0.711 53.289 54.000 0.000 0.000 0.759 220 D CB 1.685 42.485 40.800 -0.000 0.000 1.349 220 D HN 0.140 8.510 8.370 0.001 0.000 0.426 221 A N 0.193 123.014 122.820 0.002 0.000 2.375 221 A HA 0.312 4.634 4.320 0.003 0.000 0.295 221 A C -0.404 177.182 177.584 0.004 0.000 1.066 221 A CA -0.216 51.823 52.037 0.003 0.000 0.722 221 A CB 0.702 19.703 19.000 0.003 0.000 1.206 221 A HN 0.261 8.411 8.150 0.001 0.000 0.435 222 I N 0.305 120.878 120.570 0.005 0.000 7.179 222 I HA -0.477 3.810 4.170 0.007 -0.113 0.126 222 I C -1.420 174.701 176.117 0.007 0.000 1.827 222 I CA 0.754 62.057 61.300 0.006 0.000 2.067 222 I CB -1.510 36.494 38.000 0.007 0.000 3.592 222 I HN 0.470 8.682 8.210 0.005 0.000 0.178 223 V N 0.583 120.501 119.914 0.006 0.000 2.711 223 V HA 0.217 4.524 4.120 0.007 -0.182 0.304 223 V C -0.079 176.019 176.094 0.006 0.000 1.097 223 V CA -1.781 60.523 62.300 0.005 0.000 0.906 223 V CB 3.830 35.654 31.823 0.002 0.000 1.015 223 V HN -0.422 7.772 8.190 0.006 0.000 0.427 224 G N 5.386 114.191 108.800 0.008 0.000 2.474 224 G HA2 -0.127 4.089 3.960 0.011 0.000 0.233 224 G HA3 -0.127 3.840 3.960 0.011 0.000 0.233 224 G C -1.371 173.530 174.900 0.002 0.000 1.278 224 G CA 0.465 45.570 45.100 0.009 0.000 0.861 224 G HN -0.102 8.081 8.290 0.010 0.112 0.567 225 R N 1.680 122.181 120.500 0.002 0.000 3.090 225 R HA 0.086 4.424 4.340 -0.004 0.000 0.279 225 R C -2.688 173.611 176.300 -0.002 0.000 1.462 225 R CA -0.983 55.116 56.100 -0.001 0.000 1.044 225 R CB 1.727 32.026 30.300 -0.001 0.000 1.365 225 R HN 0.143 8.416 8.270 0.005 0.000 0.399 226 N N 6.163 124.860 118.700 -0.004 0.000 2.401 226 N HA 0.372 5.330 4.740 -0.003 -0.220 0.255 226 N C -0.753 174.754 175.510 -0.004 0.000 1.110 226 N CA -0.177 52.870 53.050 -0.005 0.000 0.949 226 N CB 0.298 38.779 38.487 -0.010 0.000 1.110 226 N HN 0.143 8.518 8.380 -0.007 0.000 0.490 227 S N 4.416 120.115 115.700 -0.001 0.000 2.536 227 S HA 0.276 4.746 4.470 -0.001 0.000 0.287 227 S C -2.337 172.265 174.600 0.003 0.000 1.101 227 S CA -0.435 57.766 58.200 0.000 0.000 0.950 227 S CB 3.400 66.600 63.200 0.001 0.000 1.056 227 S HN 0.427 8.737 8.310 -0.000 0.000 0.481 228 A N 3.403 126.225 122.820 0.004 0.000 2.343 228 A HA 0.497 4.981 4.320 0.008 -0.160 0.308 228 A C -0.732 176.856 177.584 0.007 0.000 1.092 228 A CA -1.150 50.891 52.037 0.007 0.000 0.751 228 A CB 2.572 21.578 19.000 0.009 0.000 1.203 228 A HN 0.405 8.557 8.150 0.003 0.000 0.452 229 K N 1.616 122.021 120.400 0.008 0.000 2.076 229 K HA -0.127 4.196 4.320 0.006 0.000 0.204 229 K C -0.123 176.482 176.600 0.008 0.000 1.051 229 K CA 1.651 57.943 56.287 0.007 0.000 0.949 229 K CB 0.842 33.347 32.500 0.007 0.000 0.726 229 K HN 0.740 8.995 8.250 0.009 0.000 0.443 230 D N -4.469 115.938 120.400 0.010 0.000 2.836 230 D HA 0.126 4.772 4.640 0.010 0.000 0.215 230 D C -2.774 173.534 176.300 0.015 0.000 1.255 230 D CA -0.149 53.858 54.000 0.011 0.000 0.822 230 D CB 3.096 43.902 40.800 0.010 0.000 1.656 230 D HN -0.360 8.017 8.370 0.011 0.000 0.511 231 I N 1.621 122.200 120.570 0.016 0.000 2.500 231 I HA 0.283 4.605 4.170 0.022 -0.140 0.286 231 I C -1.388 174.740 176.117 0.019 0.000 1.063 231 I CA -0.594 60.718 61.300 0.020 0.000 1.062 231 I CB 2.551 40.565 38.000 0.023 0.000 1.223 231 I HN 0.239 8.457 8.210 0.014 0.000 0.435 232 R N 7.443 127.954 120.500 0.020 0.000 2.343 232 R HA 0.573 4.922 4.340 0.016 0.000 0.320 232 R C -1.386 174.926 176.300 0.020 0.000 0.956 232 R CA -1.624 54.487 56.100 0.018 0.000 0.836 232 R CB 1.844 32.153 30.300 0.015 0.000 1.151 232 R HN 1.052 9.334 8.270 0.021 0.000 0.450 233 T N 1.757 116.323 114.554 0.020 0.000 2.912 233 T HA 0.459 4.971 4.350 0.021 -0.149 0.299 233 T C -0.338 174.371 174.700 0.016 0.000 1.052 233 T CA -1.449 60.663 62.100 0.021 0.000 0.996 233 T CB 2.900 71.784 68.868 0.027 0.000 1.070 233 T HN 0.262 8.513 8.240 0.018 0.000 0.465 234 E N 2.126 122.334 120.200 0.013 0.000 2.449 234 E HA 0.168 4.524 4.350 0.010 0.000 0.278 234 E C -1.712 174.893 176.600 0.008 0.000 0.992 234 E CA -1.015 55.391 56.400 0.010 0.000 0.807 234 E CB 2.570 32.275 29.700 0.008 0.000 1.350 234 E HN -0.058 8.310 8.360 0.014 0.000 0.462 235 E N 0.464 120.667 120.200 0.005 0.000 2.326 235 E HA -0.381 3.970 4.350 0.002 0.000 0.195 235 E C -1.437 175.165 176.600 0.002 0.000 1.367 235 E CA 0.497 56.899 56.400 0.003 0.000 0.666 235 E CB -0.522 29.179 29.700 0.001 0.000 1.147 235 E HN 0.599 8.963 8.360 0.006 0.000 0.384 236 R N -1.933 118.569 120.500 0.003 0.000 3.188 236 R HA -0.403 3.941 4.340 0.005 0.000 0.247 236 R C -1.482 174.821 176.300 0.006 0.000 0.918 236 R CA 0.398 56.500 56.100 0.004 0.000 0.629 236 R CB -1.700 28.599 30.300 -0.001 0.000 1.087 236 R HN 0.205 8.477 8.270 0.004 0.000 0.462 237 A N -2.032 120.795 122.820 0.011 0.000 2.294 237 A HA 0.401 4.792 4.320 0.015 -0.063 0.330 237 A C -0.858 176.742 177.584 0.027 0.000 1.133 237 A CA -1.228 50.819 52.037 0.018 0.000 0.836 237 A CB 2.482 21.494 19.000 0.020 0.000 1.190 237 A HN -0.155 8.002 8.150 0.011 0.000 0.492 238 R N 0.353 120.877 120.500 0.040 0.000 2.686 238 R HA 0.400 4.765 4.340 0.042 0.000 0.286 238 R C -2.224 174.118 176.300 0.070 0.000 0.969 238 R CA -1.031 55.101 56.100 0.052 0.000 0.898 238 R CB 2.764 33.101 30.300 0.060 0.000 1.183 238 R HN 0.374 8.669 8.270 0.042 0.000 0.456 239 V N 2.693 122.643 119.914 0.061 0.000 2.733 239 V HA 0.536 4.913 4.120 0.083 -0.207 0.306 239 V C -1.800 174.324 176.094 0.050 0.000 1.084 239 V CA -1.847 60.490 62.300 0.062 0.000 0.905 239 V CB 2.266 34.117 31.823 0.046 0.000 1.010 239 V HN 0.344 8.564 8.190 0.050 0.000 0.424 240 Q N 9.008 128.837 119.800 0.049 0.000 2.331 240 Q HA 0.429 4.783 4.340 0.023 0.000 0.272 240 Q C -2.795 173.211 176.000 0.009 0.000 1.062 240 Q CA -1.289 54.531 55.803 0.028 0.000 0.806 240 Q CB 4.564 33.321 28.738 0.032 0.000 1.312 240 Q HN 0.528 8.834 8.270 0.060 0.000 0.431 241 L N 5.417 126.641 121.223 0.001 0.000 2.298 241 L HA 0.442 4.902 4.340 -0.012 -0.128 0.284 241 L C -0.567 176.292 176.870 -0.017 0.000 1.013 241 L CA -0.203 54.632 54.840 -0.008 0.000 0.824 241 L CB 1.796 43.853 42.059 -0.003 0.000 1.221 241 L HN 0.401 8.633 8.230 0.003 0.000 0.418 242 G N 3.943 112.727 108.800 -0.028 0.000 2.369 242 G HA2 -0.207 3.734 3.960 -0.030 0.000 0.293 242 G HA3 -0.207 3.734 3.960 -0.031 0.000 0.293 242 G C -3.038 171.835 174.900 -0.044 0.000 1.301 242 G CA -0.362 44.718 45.100 -0.033 0.000 0.913 242 G HN 0.700 8.864 8.290 -0.032 0.107 0.540 243 N N -0.184 118.487 118.700 -0.048 0.000 2.518 243 N HA 0.351 5.254 4.740 -0.040 -0.187 0.283 243 N C -0.121 175.356 175.510 -0.055 0.000 1.119 243 N CA -0.847 52.172 53.050 -0.051 0.000 0.983 243 N CB 1.312 39.755 38.487 -0.073 0.000 1.139 243 N HN 0.056 8.406 8.380 -0.049 0.000 0.465 244 V N 3.806 123.692 119.914 -0.047 0.000 2.357 244 V HA 0.222 4.315 4.120 -0.043 0.000 0.284 244 V C -1.410 174.678 176.094 -0.010 0.000 1.018 244 V CA -0.482 61.790 62.300 -0.046 0.000 0.841 244 V CB 0.652 32.418 31.823 -0.095 0.000 0.991 244 V HN 0.550 8.720 8.190 -0.034 0.000 0.437 245 V N 9.034 128.937 119.914 -0.017 0.000 2.394 245 V HA 0.252 4.507 4.120 0.046 -0.108 0.282 245 V C 0.117 176.222 176.094 0.018 0.000 1.031 245 V CA -0.557 61.744 62.300 0.002 0.000 0.881 245 V CB 1.696 33.490 31.823 -0.048 0.000 0.982 245 V HN 0.483 8.655 8.190 -0.030 0.000 0.451 246 T N 8.768 123.346 114.554 0.039 0.000 2.927 246 T HA 0.181 4.551 4.350 0.032 0.000 0.281 246 T C 0.049 174.772 174.700 0.038 0.000 0.998 246 T CA -1.361 60.759 62.100 0.034 0.000 1.019 246 T CB 1.193 70.077 68.868 0.025 0.000 1.061 246 T HN 0.401 8.679 8.240 0.064 0.000 0.518 247 A N 0.865 123.706 122.820 0.035 0.000 1.902 247 A HA -0.232 4.116 4.320 0.046 0.000 0.217 247 A C 1.503 179.109 177.584 0.036 0.000 1.181 247 A CA 2.625 54.684 52.037 0.038 0.000 0.623 247 A CB -0.221 18.798 19.000 0.031 0.000 0.818 247 A HN 0.348 8.518 8.150 0.033 0.000 0.443 248 A N -3.008 119.827 122.820 0.026 0.000 1.940 248 A HA -0.188 4.142 4.320 0.018 0.000 0.219 248 A C 1.377 178.976 177.584 0.026 0.000 1.176 248 A CA 2.380 54.428 52.037 0.018 0.000 0.631 248 A CB -0.802 18.198 19.000 0.000 0.000 0.814 248 A HN 0.103 8.267 8.150 0.023 0.000 0.446 249 A N -1.736 121.108 122.820 0.042 0.000 3.117 249 A HA 0.097 4.456 4.320 0.065 0.000 0.255 249 A C -0.864 176.773 177.584 0.090 0.000 1.583 249 A CA -1.251 50.831 52.037 0.075 0.000 1.234 249 A CB -1.437 17.638 19.000 0.125 0.000 1.076 249 A HN 0.009 8.073 8.150 0.038 0.109 0.653 250 L N -3.091 118.179 121.223 0.078 0.000 1.641 250 L HA -0.407 3.975 4.340 0.070 0.000 0.351 250 L C -0.501 176.472 176.870 0.170 0.000 1.082 250 L CA 1.037 55.944 54.840 0.112 0.000 1.226 250 L CB -0.748 41.397 42.059 0.143 0.000 0.561 250 L HN -0.648 7.523 8.230 0.056 0.093 0.249 251 H N -1.819 117.247 119.070 -0.007 0.000 2.344 251 H HA 0.011 4.561 4.556 -0.010 0.000 0.333 251 H C 0.363 175.674 175.328 -0.027 0.000 1.607 251 H CA -1.312 54.728 56.048 -0.013 0.000 1.455 251 H CB 0.575 30.330 29.762 -0.012 0.000 1.716 251 H HN 0.006 8.527 8.280 0.403 0.000 0.646 252 G N -2.425 106.174 108.800 -0.335 0.000 2.661 252 G HA2 -0.169 3.649 3.960 -0.237 0.000 0.292 252 G HA3 -0.169 3.621 3.960 -0.284 0.000 0.292 252 G C -0.558 173.985 174.900 -0.594 0.000 0.781 252 G CA -0.003 44.870 45.100 -0.377 0.000 1.860 252 G HN 0.244 8.428 8.290 -0.176 0.000 0.512 253 G N 3.043 111.592 108.800 -0.418 0.000 2.441 253 G HA2 -0.097 3.646 3.960 -0.362 0.000 0.212 253 G HA3 -0.097 3.772 3.960 -0.153 0.000 0.212 253 G C -0.431 174.350 174.900 -0.198 0.000 1.164 253 G CA -0.148 44.779 45.100 -0.287 0.000 0.811 253 G HN -0.070 8.035 8.290 -0.281 0.016 0.535 254 I N -2.169 118.274 120.570 -0.211 0.000 9.119 254 I HA -0.407 3.630 4.170 -0.222 0.000 0.126 254 I C -1.009 175.016 176.117 -0.154 0.000 1.866 254 I CA -0.102 61.086 61.300 -0.187 0.000 2.042 254 I CB -0.082 37.831 38.000 -0.144 0.000 3.955 254 I HN -0.361 7.706 8.210 -0.239 0.000 0.171 255 R N 0.839 121.250 120.500 -0.148 0.000 1.884 255 R HA -0.329 3.957 4.340 -0.090 0.000 0.377 255 R C -1.818 174.424 176.300 -0.096 0.000 1.211 255 R CA 1.038 57.077 56.100 -0.101 0.000 1.026 255 R CB -0.645 29.615 30.300 -0.066 0.000 3.052 255 R HN 0.377 8.550 8.270 -0.163 0.000 0.489 256 I N 2.234 122.752 120.570 -0.087 0.000 4.399 256 I HA 0.102 4.263 4.170 -0.014 0.000 0.301 256 I C 0.120 176.262 176.117 0.040 0.000 1.198 256 I CA 1.002 62.288 61.300 -0.022 0.000 1.315 256 I CB 1.059 39.041 38.000 -0.029 0.000 1.452 256 I HN 0.319 8.477 8.210 -0.087 0.000 0.457 257 S N -2.338 113.388 115.700 0.044 0.000 6.091 257 S HA 0.015 4.506 4.470 0.035 0.000 0.111 257 S C -0.928 173.694 174.600 0.037 0.000 1.151 257 S CA -0.325 57.906 58.200 0.051 0.000 1.412 257 S CB 0.916 64.165 63.200 0.083 0.000 2.012 257 S HN -0.654 7.668 8.310 0.020 0.000 0.574 258 D N 2.199 122.632 120.400 0.056 0.000 4.201 258 D HA -0.153 4.517 4.640 0.051 0.000 0.238 258 D C -0.585 175.731 176.300 0.027 0.000 1.070 258 D CA 1.225 55.248 54.000 0.037 0.000 1.208 258 D CB -0.070 40.738 40.800 0.013 0.000 0.825 258 D HN 0.323 8.750 8.370 0.094 0.000 0.404 259 Q N 0.562 120.379 119.800 0.029 0.000 2.519 259 Q HA -0.030 4.383 4.340 0.016 -0.064 0.248 259 Q C -0.351 175.658 176.000 0.016 0.000 0.804 259 Q CA 0.846 56.661 55.803 0.020 0.000 0.979 259 Q CB 1.480 30.230 28.738 0.020 0.000 1.282 259 Q HN 0.069 8.361 8.270 0.036 0.000 0.558 260 T N 1.517 116.083 114.554 0.019 0.000 2.869 260 T HA 0.013 4.370 4.350 0.012 0.000 0.295 260 T C -0.641 174.067 174.700 0.013 0.000 0.987 260 T CA -0.863 61.246 62.100 0.015 0.000 1.109 260 T CB 0.391 69.268 68.868 0.015 0.000 0.932 260 T HN -0.351 7.904 8.240 0.025 0.000 0.518 261 T N 9.852 124.412 114.554 0.009 0.000 2.743 261 T HA 0.075 4.429 4.350 0.007 0.000 0.293 261 T C -1.221 173.483 174.700 0.006 0.000 0.945 261 T CA 0.461 62.566 62.100 0.007 0.000 1.030 261 T CB 0.672 69.543 68.868 0.005 0.000 0.912 261 T HN 0.199 8.444 8.240 0.009 0.000 0.483 262 N N 7.658 126.361 118.700 0.005 0.000 2.437 262 N HA 0.121 4.865 4.740 0.005 0.000 0.259 262 N C -1.739 173.773 175.510 0.003 0.000 0.983 262 N CA -0.513 52.539 53.050 0.004 0.000 0.937 262 N CB 1.363 39.851 38.487 0.002 0.000 1.122 262 N HN 0.248 8.631 8.380 0.005 0.000 0.499 263 S N 3.354 119.057 115.700 0.005 0.000 2.677 263 S HA 0.557 5.263 4.470 0.004 -0.233 0.283 263 S C -1.417 173.187 174.600 0.007 0.000 1.159 263 S CA -0.624 57.579 58.200 0.005 0.000 1.001 263 S CB 1.730 64.933 63.200 0.005 0.000 1.032 263 S HN 0.341 8.654 8.310 0.006 0.000 0.487 264 V N 6.985 126.904 119.914 0.009 0.000 2.513 264 V HA 0.328 4.455 4.120 0.012 0.000 0.299 264 V C -0.952 175.148 176.094 0.011 0.000 1.035 264 V CA -2.188 60.120 62.300 0.012 0.000 0.889 264 V CB 3.349 35.181 31.823 0.015 0.000 0.988 264 V HN 0.644 8.838 8.190 0.007 0.000 0.440 265 E N 7.170 127.377 120.200 0.012 0.000 2.012 265 E HA -0.063 4.292 4.350 0.009 0.000 0.192 265 E C -0.531 176.076 176.600 0.012 0.000 0.977 265 E CA 2.311 58.718 56.400 0.011 0.000 0.832 265 E CB 0.275 29.981 29.700 0.010 0.000 0.790 265 E HN 0.567 8.934 8.360 0.013 0.000 0.466 266 T N -5.614 108.948 114.554 0.014 0.000 2.841 266 T HA 0.568 5.153 4.350 0.015 -0.226 0.285 266 T C -0.828 173.883 174.700 0.019 0.000 0.991 266 T CA -1.931 60.178 62.100 0.015 0.000 0.966 266 T CB 2.132 71.007 68.868 0.013 0.000 0.962 266 T HN -0.604 7.644 8.240 0.014 0.000 0.438 267 V N 7.370 127.297 119.914 0.022 0.000 2.409 267 V HA 0.284 4.421 4.120 0.029 0.000 0.291 267 V C -1.829 174.281 176.094 0.026 0.000 1.020 267 V CA -1.750 60.567 62.300 0.028 0.000 0.848 267 V CB 1.462 33.306 31.823 0.035 0.000 0.990 267 V HN 0.593 8.795 8.190 0.020 0.000 0.430 268 V N 7.552 127.482 119.914 0.026 0.000 2.417 268 V HA 0.624 4.919 4.120 0.021 -0.163 0.291 268 V C 0.080 176.189 176.094 0.025 0.000 1.024 268 V CA -2.279 60.034 62.300 0.022 0.000 0.861 268 V CB 1.198 33.031 31.823 0.017 0.000 0.985 268 V HN 0.493 8.699 8.190 0.027 0.000 0.436 269 G N 6.391 115.206 108.800 0.024 0.000 2.530 269 G HA2 0.419 4.393 3.960 0.024 0.000 0.316 269 G HA3 0.419 4.396 3.960 0.028 0.000 0.316 269 G C -2.664 172.245 174.900 0.015 0.000 1.298 269 G CA -1.034 44.080 45.100 0.023 0.000 0.948 269 G HN 0.499 8.802 8.290 0.022 0.000 0.486 270 K N 3.278 123.684 120.400 0.011 0.000 2.426 270 K HA 0.239 4.562 4.320 0.007 0.000 0.251 270 K C -0.613 175.987 176.600 0.001 0.000 0.941 270 K CA -1.068 55.223 56.287 0.006 0.000 0.808 270 K CB 3.151 35.654 32.500 0.005 0.000 1.265 270 K HN 0.094 8.350 8.250 0.011 0.000 0.432 271 G N 1.405 110.205 108.800 -0.001 0.000 2.381 271 G HA2 -0.336 3.799 3.960 -0.005 0.000 0.281 271 G HA3 -0.336 3.620 3.960 -0.008 0.000 0.281 271 G C -0.033 174.861 174.900 -0.010 0.000 0.984 271 G CA 0.348 45.445 45.100 -0.006 0.000 1.339 271 G HN 0.312 8.602 8.290 0.001 0.000 0.485 272 E N -2.047 118.149 120.200 -0.007 0.000 2.240 272 E HA -0.603 3.936 4.350 -0.003 -0.191 0.194 272 E C -1.107 175.485 176.600 -0.012 0.000 1.385 272 E CA 0.765 57.160 56.400 -0.009 0.000 0.686 272 E CB -2.084 27.605 29.700 -0.018 0.000 1.125 272 E HN -0.003 8.355 8.360 -0.003 0.000 0.359 273 S N -1.284 114.416 115.700 0.001 0.000 2.586 273 S HA 0.015 4.479 4.470 -0.009 0.000 0.274 273 S C -0.768 173.848 174.600 0.027 0.000 1.281 273 S CA 0.281 58.485 58.200 0.007 0.000 1.035 273 S CB 1.642 64.853 63.200 0.019 0.000 0.962 273 S HN -0.290 8.024 8.310 0.006 0.000 0.512 274 R N 4.182 124.705 120.500 0.039 0.000 2.387 274 R HA 0.547 5.113 4.340 0.103 -0.165 0.314 274 R C -0.684 175.737 176.300 0.201 0.000 0.958 274 R CA -1.141 55.025 56.100 0.110 0.000 0.846 274 R CB 1.762 32.105 30.300 0.073 0.000 1.147 274 R HN 0.227 8.507 8.270 0.016 0.000 0.447 275 V N 5.288 125.314 119.914 0.187 0.000 2.409 275 V HA 0.194 4.422 4.120 0.180 0.000 0.291 275 V C -2.255 173.928 176.094 0.149 0.000 1.020 275 V CA -0.746 61.650 62.300 0.161 0.000 0.848 275 V CB 2.308 34.186 31.823 0.092 0.000 0.990 275 V HN 0.902 9.080 8.190 0.157 0.106 0.430 276 L N 8.197 129.486 121.223 0.109 0.000 2.372 276 L HA 0.553 5.045 4.340 -0.007 -0.156 0.273 276 L C -1.068 175.770 176.870 -0.054 0.000 0.989 276 L CA -1.338 53.485 54.840 -0.029 0.000 0.841 276 L CB 1.743 43.636 42.059 -0.277 0.000 1.225 276 L HN 0.427 8.739 8.230 0.136 0.000 0.414 277 I N 5.477 126.025 120.570 -0.036 0.000 2.337 277 I HA 0.203 4.357 4.170 -0.027 0.000 0.285 277 I C -1.493 174.599 176.117 -0.042 0.000 1.041 277 I CA -2.056 59.227 61.300 -0.029 0.000 1.199 277 I CB -1.751 36.244 38.000 -0.008 0.000 1.370 277 I HN 0.653 8.848 8.210 -0.025 0.000 0.470 278 G N 6.606 115.377 108.800 -0.050 0.000 2.361 278 G HA2 -0.159 3.961 3.960 -0.023 0.000 0.331 278 G HA3 -0.159 3.959 3.960 -0.042 -0.183 0.331 278 G C -2.316 172.556 174.900 -0.046 0.000 1.324 278 G CA -0.547 44.529 45.100 -0.040 0.000 0.984 278 G HN -0.313 7.946 8.290 -0.052 0.000 0.586 279 N N -1.814 116.883 118.700 -0.005 0.000 2.493 279 N HA 0.084 4.824 4.740 -0.001 0.000 0.275 279 N C -1.162 174.379 175.510 0.052 0.000 1.186 279 N CA -0.660 52.413 53.050 0.037 0.000 0.978 279 N CB 0.905 39.473 38.487 0.134 0.000 1.184 279 N HN 0.032 8.415 8.380 0.004 0.000 0.487 280 E N -1.876 118.357 120.200 0.055 0.000 2.293 280 E HA 0.655 5.229 4.350 0.082 -0.175 0.270 280 E C -1.564 175.116 176.600 0.132 0.000 0.879 280 E CA -1.486 54.947 56.400 0.055 0.000 0.756 280 E CB 3.042 32.670 29.700 -0.120 0.000 1.208 280 E HN -0.013 8.356 8.360 0.015 0.000 0.428 281 Y N 2.513 122.762 120.300 -0.085 0.000 2.341 281 Y HA 0.208 4.710 4.550 -0.079 0.000 0.338 281 Y C -1.406 174.442 175.900 -0.086 0.000 0.965 281 Y CA -1.192 56.862 58.100 -0.076 0.000 1.108 281 Y CB 2.171 40.599 38.460 -0.053 0.000 1.180 281 Y HN 0.972 9.396 8.280 0.241 0.000 0.458 282 G N 1.010 109.775 108.800 -0.059 0.000 2.378 282 G HA2 -0.164 3.778 3.960 -0.030 0.000 0.302 282 G HA3 -0.164 3.761 3.960 -0.059 0.000 0.302 282 G C -1.547 173.218 174.900 -0.224 0.000 1.669 282 G CA 0.257 45.306 45.100 -0.085 0.000 0.920 282 G HN -0.028 8.161 8.290 -0.167 0.000 0.697 283 G N -2.424 106.275 108.800 -0.169 0.000 2.850 283 G HA2 0.112 3.834 3.960 -0.396 0.000 0.211 283 G HA3 0.112 3.986 3.960 -0.143 0.000 0.211 283 G C -0.196 174.615 174.900 -0.148 0.000 1.124 283 G CA 0.114 45.081 45.100 -0.221 0.000 0.769 283 G HN -0.106 8.130 8.290 -0.091 0.000 0.535 284 K N 3.285 123.643 120.400 -0.069 0.000 2.081 284 K HA -0.144 4.186 4.320 0.017 0.000 0.230 284 K C -0.374 176.244 176.600 0.030 0.000 1.199 284 K CA -0.680 55.607 56.287 0.001 0.000 1.130 284 K CB -1.247 31.268 32.500 0.025 0.000 1.386 284 K HN -0.285 7.928 8.250 -0.062 0.000 0.280 285 G N 4.078 112.908 108.800 0.050 0.000 3.413 285 G HA2 -0.291 3.811 3.960 0.238 0.000 0.556 285 G HA3 -0.291 3.774 3.960 0.175 0.000 0.556 285 G C -0.571 174.424 174.900 0.160 0.000 0.870 285 G CA -0.488 44.706 45.100 0.156 0.000 0.729 285 G HN -0.398 7.882 8.290 0.032 0.029 0.428 286 F N 4.538 124.571 119.950 0.138 0.000 2.539 286 F HA -0.241 4.363 4.527 0.128 0.000 0.393 286 F C 1.307 177.288 175.800 0.302 0.000 1.032 286 F CA 0.567 58.668 58.000 0.168 0.000 1.120 286 F CB -0.613 38.476 39.000 0.147 0.000 1.014 286 F HN 0.006 8.694 8.300 0.647 0.000 0.546 287 W N 2.354 123.732 121.300 0.130 0.000 0.649 287 W HA -0.492 4.210 4.660 0.070 0.000 0.221 287 W C -1.611 174.952 176.519 0.073 0.000 1.002 287 W CA 2.259 59.662 57.345 0.097 0.000 0.879 287 W CB -0.655 28.874 29.460 0.115 0.000 1.806 287 W HN 0.374 8.692 8.180 0.231 0.000 0.496 288 D N -0.673 119.928 120.400 0.334 0.000 2.684 288 D HA 0.152 4.887 4.640 0.158 0.000 0.233 288 D C -2.239 174.118 176.300 0.096 0.000 1.374 288 D CA 0.415 54.502 54.000 0.145 0.000 0.906 288 D CB 0.352 41.173 40.800 0.036 0.000 1.526 288 D HN 0.074 8.610 8.370 0.364 0.053 0.518 289 N N 0.473 119.268 118.700 0.159 0.000 2.402 289 N HA 0.307 5.104 4.740 0.095 0.000 0.294 289 N C -0.584 175.056 175.510 0.217 0.000 1.203 289 N CA -0.368 52.779 53.050 0.162 0.000 0.838 289 N CB 2.601 41.227 38.487 0.232 0.000 1.306 289 N HN 0.235 8.728 8.380 0.188 0.000 0.510 290 H N 0.300 119.376 119.070 0.010 0.000 3.727 290 H HA 0.240 4.824 4.556 0.046 0.000 0.248 290 H C -0.748 174.578 175.328 -0.005 0.000 1.238 290 H CA 0.298 56.346 56.048 0.001 0.000 1.090 290 H CB -0.005 29.730 29.762 -0.045 0.000 3.166 290 H HN 0.395 8.730 8.280 0.092 0.000 0.653 291 H N -0.079 119.016 119.070 0.042 0.000 2.765 291 H HA -0.156 4.397 4.556 -0.005 0.000 0.385 291 H C -0.441 174.911 175.328 0.040 0.000 1.562 291 H CA 1.527 57.589 56.048 0.022 0.000 1.473 291 H CB 0.810 30.606 29.762 0.056 0.000 1.536 291 H HN 0.043 8.434 8.280 0.185 0.000 0.610 292 H N -2.896 116.229 119.070 0.091 0.000 2.147 292 H HA -0.028 4.552 4.556 0.039 0.000 0.148 292 H C -0.576 174.840 175.328 0.146 0.000 0.912 292 H CA 0.651 56.709 56.048 0.017 0.000 0.710 292 H CB 0.604 30.296 29.762 -0.118 0.000 0.699 292 H HN 0.251 8.713 8.280 0.302 0.000 0.385 293 H N 1.629 120.821 119.070 0.203 0.000 3.038 293 H HA -0.106 4.495 4.556 0.075 0.000 0.338 293 H C -0.460 174.992 175.328 0.207 0.000 1.041 293 H CA 0.863 56.995 56.048 0.140 0.000 1.394 293 H CB 0.568 30.418 29.762 0.147 0.000 1.357 293 H HN -0.064 8.187 8.280 -0.048 0.000 0.600 294 H N 2.531 121.677 119.070 0.126 0.000 2.529 294 H HA 0.282 4.911 4.556 0.122 0.000 0.348 294 H C -1.141 174.263 175.328 0.126 0.000 1.079 294 H CA -0.791 55.309 56.048 0.085 0.000 1.198 294 H CB 1.220 30.973 29.762 -0.016 0.000 1.521 294 H HN 0.362 8.824 8.280 0.302 0.000 0.514 295 H N 0.000 119.037 119.070 -0.055 0.000 2.539 295 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 295 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 295 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 295 H HN 0.000 8.313 8.280 0.054 0.000 0.496