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 2khw_1_B DATA FIRST_RESID 201 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 4.440 4.480 -0.067 0.000 0.000 201 M C 0.000 176.235 176.300 -0.108 0.000 0.000 201 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 201 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 202 Q N 2.094 121.812 119.800 -0.137 0.000 2.193 202 Q HA 0.599 4.988 4.340 -0.136 -0.130 0.246 202 Q C -1.316 174.466 176.000 -0.364 0.000 0.959 202 Q CA -1.334 54.360 55.803 -0.182 0.000 0.904 202 Q CB 3.249 31.918 28.738 -0.114 0.000 1.238 202 Q HN 0.157 8.353 8.270 -0.124 0.000 0.469 203 I N -7.351 112.982 120.570 -0.394 0.000 2.722 203 I HA 0.533 4.316 4.170 -0.816 -0.103 0.295 203 I C -2.051 173.803 176.117 -0.439 0.000 1.161 203 I CA -1.046 59.925 61.300 -0.549 0.000 1.032 203 I CB 3.757 41.566 38.000 -0.319 0.000 1.244 203 I HN -0.213 7.850 8.210 -0.245 0.000 0.421 204 F N 2.594 122.518 119.950 -0.044 0.000 2.399 204 F HA 0.770 5.485 4.527 -0.039 -0.212 0.334 204 F C -0.188 175.575 175.800 -0.062 0.000 1.097 204 F CA -3.209 54.765 58.000 -0.044 0.000 1.076 204 F CB 1.699 40.677 39.000 -0.037 0.000 1.162 204 F HN 0.770 8.502 8.300 -0.771 0.106 0.495 205 V N 2.111 122.101 119.914 0.127 0.000 2.349 205 V HA 0.292 4.556 4.120 -0.006 -0.148 0.284 205 V C -0.741 175.360 176.094 0.012 0.000 1.014 205 V CA -0.986 61.331 62.300 0.029 0.000 0.826 205 V CB 1.058 32.890 31.823 0.015 0.000 1.009 205 V HN 0.784 8.961 8.190 0.159 0.109 0.431 206 K N 6.985 127.360 120.400 -0.042 0.000 2.201 206 K HA 0.679 5.212 4.320 -0.009 -0.218 0.278 206 K C -0.059 176.540 176.600 -0.001 0.000 1.027 206 K CA -1.590 54.677 56.287 -0.032 0.000 0.909 206 K CB 1.020 33.479 32.500 -0.068 0.000 1.062 206 K HN 0.208 8.394 8.250 -0.107 0.000 0.465 207 T N -0.321 114.244 114.554 0.018 0.000 2.852 207 T HA 0.246 4.621 4.350 0.041 0.000 0.281 207 T C 2.106 176.834 174.700 0.047 0.000 0.993 207 T CA -2.305 59.815 62.100 0.033 0.000 0.933 207 T CB 1.914 70.796 68.868 0.023 0.000 1.187 207 T HN 0.170 8.309 8.240 0.012 0.109 0.559 208 L N -1.801 119.449 121.223 0.044 0.000 2.291 208 L HA -0.007 4.368 4.340 0.057 0.000 0.214 208 L C 1.278 178.166 176.870 0.031 0.000 1.120 208 L CA 2.159 57.025 54.840 0.043 0.000 0.799 208 L CB -0.661 41.417 42.059 0.032 0.000 0.925 208 L HN 0.569 8.822 8.230 0.038 0.000 0.446 209 T N -6.190 108.378 114.554 0.024 0.000 3.107 209 T HA 0.048 4.408 4.350 0.016 0.000 0.249 209 T C 0.858 175.567 174.700 0.015 0.000 1.096 209 T CA -0.248 61.862 62.100 0.017 0.000 1.012 209 T CB 0.736 69.611 68.868 0.012 0.000 0.977 209 T HN -0.491 7.725 8.240 0.024 0.038 0.527 210 G N 1.149 109.960 108.800 0.019 0.000 2.159 210 G HA2 -0.421 3.549 3.960 0.017 0.000 0.227 210 G HA3 -0.421 3.544 3.960 0.009 0.000 0.227 210 G C -1.179 173.723 174.900 0.003 0.000 0.986 210 G CA -0.315 44.792 45.100 0.012 0.000 0.651 210 G HN -0.588 7.529 8.290 0.025 0.188 0.523 211 K N 2.367 122.770 120.400 0.005 0.000 2.402 211 K HA -0.049 4.269 4.320 -0.003 0.000 0.285 211 K C -0.623 175.977 176.600 0.000 0.000 1.054 211 K CA -0.818 55.470 56.287 0.001 0.000 1.001 211 K CB -0.013 32.491 32.500 0.005 0.000 0.946 211 K HN -0.519 7.688 8.250 0.010 0.049 0.473 212 T N 7.082 121.630 114.554 -0.009 0.000 2.795 212 T HA 0.296 4.836 4.350 0.005 -0.186 0.282 212 T C -0.812 173.895 174.700 0.011 0.000 0.980 212 T CA -0.487 61.609 62.100 -0.007 0.000 1.012 212 T CB 1.097 69.937 68.868 -0.046 0.000 0.936 212 T HN 0.041 8.272 8.240 -0.015 0.000 0.457 213 I N 5.002 125.599 120.570 0.046 0.000 2.582 213 I HA 0.244 4.439 4.170 0.042 0.000 0.292 213 I C -1.532 174.663 176.117 0.130 0.000 1.066 213 I CA -1.101 60.235 61.300 0.060 0.000 1.053 213 I CB 3.917 41.941 38.000 0.039 0.000 1.241 213 I HN 0.188 8.332 8.210 0.061 0.103 0.421 214 T N 8.332 122.970 114.554 0.140 0.000 2.770 214 T HA 0.357 5.083 4.350 0.340 -0.172 0.297 214 T C -0.948 173.811 174.700 0.097 0.000 0.997 214 T CA 0.004 62.239 62.100 0.226 0.000 0.949 214 T CB 0.223 69.255 68.868 0.272 0.000 0.941 214 T HN 0.277 8.571 8.240 0.091 0.000 0.457 215 L N 7.534 128.783 121.223 0.043 0.000 2.325 215 L HA 0.348 4.697 4.340 0.014 0.000 0.281 215 L C -0.944 175.910 176.870 -0.028 0.000 1.004 215 L CA -1.206 53.636 54.840 0.003 0.000 0.823 215 L CB 1.607 43.660 42.059 -0.010 0.000 1.236 215 L HN 0.372 8.619 8.230 0.029 0.000 0.415 216 E N 4.492 124.681 120.200 -0.018 0.000 2.376 216 E HA 0.148 4.471 4.350 -0.046 0.000 0.266 216 E C -0.357 176.218 176.600 -0.041 0.000 1.009 216 E CA 1.446 57.827 56.400 -0.032 0.000 0.902 216 E CB 0.102 29.792 29.700 -0.015 0.000 0.972 216 E HN 0.318 8.676 8.360 -0.003 0.000 0.439 217 V N -0.655 119.225 119.914 -0.057 0.000 3.084 217 V HA 0.446 4.541 4.120 -0.041 0.000 0.311 217 V C -1.909 174.155 176.094 -0.051 0.000 1.311 217 V CA -2.318 59.949 62.300 -0.054 0.000 1.062 217 V CB 3.536 35.316 31.823 -0.071 0.000 1.113 217 V HN 0.388 8.428 8.190 -0.069 0.108 0.468 218 E N -2.376 117.796 120.200 -0.046 0.000 2.367 218 E HA 0.413 4.738 4.350 -0.042 0.000 0.273 218 E C -1.359 175.217 176.600 -0.041 0.000 0.903 218 E CA -3.076 53.300 56.400 -0.040 0.000 0.764 218 E CB 2.071 31.755 29.700 -0.028 0.000 1.252 218 E HN 0.165 8.499 8.360 -0.044 0.000 0.446 219 P HA -0.057 4.337 4.420 -0.044 0.000 0.221 219 P C -0.710 176.573 177.300 -0.028 0.000 1.145 219 P CA 1.998 65.076 63.100 -0.036 0.000 0.795 219 P CB 0.527 32.208 31.700 -0.031 0.000 0.775 220 S N -5.725 109.960 115.700 -0.024 0.000 2.554 220 S HA 0.086 4.544 4.470 -0.020 0.000 0.226 220 S C -0.720 173.871 174.600 -0.015 0.000 0.980 220 S CA -1.061 57.127 58.200 -0.019 0.000 0.939 220 S CB -0.189 63.001 63.200 -0.017 0.000 0.832 220 S HN -0.391 7.851 8.310 -0.025 0.053 0.486 221 D N 2.711 123.101 120.400 -0.017 0.000 2.382 221 D HA -0.022 4.611 4.640 -0.012 0.000 0.245 221 D C -0.425 175.875 176.300 -0.001 0.000 1.120 221 D CA 0.679 54.671 54.000 -0.013 0.000 0.890 221 D CB 1.536 42.323 40.800 -0.023 0.000 1.201 221 D HN -0.223 7.936 8.370 -0.024 0.196 0.433 222 T N -0.545 114.012 114.554 0.004 0.000 2.909 222 T HA 0.524 5.093 4.350 0.032 -0.200 0.289 222 T C 1.429 176.144 174.700 0.024 0.000 1.005 222 T CA -1.693 60.419 62.100 0.021 0.000 1.084 222 T CB 2.414 71.291 68.868 0.016 0.000 0.975 222 T HN -0.335 7.905 8.240 -0.000 0.000 0.509 223 I N 2.731 123.331 120.570 0.050 0.000 2.248 223 I HA -0.471 3.704 4.170 0.008 0.000 0.248 223 I C 1.711 177.835 176.117 0.012 0.000 1.107 223 I CA 2.495 63.813 61.300 0.030 0.000 1.373 223 I CB -1.637 36.395 38.000 0.054 0.000 1.055 223 I HN 0.000 8.258 8.210 0.080 0.000 0.418 224 E N -0.704 119.507 120.200 0.018 0.000 2.153 224 E HA -0.410 3.945 4.350 0.009 0.000 0.194 224 E C 2.109 178.711 176.600 0.003 0.000 0.988 224 E CA 3.295 59.702 56.400 0.010 0.000 0.811 224 E CB -0.793 28.915 29.700 0.013 0.000 0.746 224 E HN 0.427 8.789 8.360 0.028 0.016 0.466 225 N N 0.184 118.884 118.700 0.001 0.000 2.109 225 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 225 N C 2.313 177.817 175.510 -0.010 0.000 1.034 225 N CA 2.537 55.585 53.050 -0.005 0.000 0.846 225 N CB -0.217 38.266 38.487 -0.006 0.000 1.010 225 N HN -0.249 7.988 8.380 0.004 0.146 0.425 226 V N 0.902 120.806 119.914 -0.016 0.000 2.282 226 V HA -0.585 3.519 4.120 -0.027 0.000 0.249 226 V C 1.760 177.844 176.094 -0.018 0.000 1.057 226 V CA 4.346 66.631 62.300 -0.025 0.000 1.032 226 V CB -0.822 30.977 31.823 -0.041 0.000 0.645 226 V HN -0.546 7.635 8.190 -0.014 0.000 0.447 227 K N -0.930 119.462 120.400 -0.014 0.000 2.074 227 K HA -0.420 3.895 4.320 -0.009 0.000 0.209 227 K C 2.183 178.781 176.600 -0.004 0.000 1.048 227 K CA 3.697 59.979 56.287 -0.008 0.000 0.926 227 K CB -0.251 32.246 32.500 -0.004 0.000 0.713 227 K HN -0.212 8.032 8.250 -0.013 -0.002 0.444 228 A N -2.657 120.161 122.820 -0.004 0.000 1.972 228 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 228 A C 1.751 179.334 177.584 -0.003 0.000 1.169 228 A CA 3.157 55.192 52.037 -0.002 0.000 0.635 228 A CB -0.764 18.235 19.000 -0.002 0.000 0.810 228 A HN -0.498 7.553 8.150 -0.005 0.097 0.446 229 K N -0.912 119.485 120.400 -0.005 0.000 2.009 229 K HA -0.359 3.960 4.320 -0.003 0.000 0.210 229 K C 2.476 179.075 176.600 -0.001 0.000 1.049 229 K CA 3.075 59.359 56.287 -0.004 0.000 0.929 229 K CB -0.282 32.213 32.500 -0.009 0.000 0.714 229 K HN -0.715 7.410 8.250 -0.008 0.121 0.440 230 I N -1.263 119.306 120.570 -0.001 0.000 2.335 230 I HA -0.508 3.665 4.170 0.005 0.000 0.251 230 I C 1.873 177.992 176.117 0.003 0.000 1.129 230 I CA 3.740 65.042 61.300 0.002 0.000 1.402 230 I CB -0.422 37.580 38.000 0.002 0.000 1.069 230 I HN -0.546 7.661 8.210 -0.004 0.000 0.424 231 Q N 1.367 121.168 119.800 0.002 0.000 2.050 231 Q HA -0.430 4.155 4.340 0.003 -0.242 0.202 231 Q C 2.073 178.074 176.000 0.003 0.000 0.980 231 Q CA 3.354 59.158 55.803 0.003 0.000 0.840 231 Q CB -0.167 28.572 28.738 0.002 0.000 0.898 231 Q HN -0.372 7.779 8.270 0.000 0.119 0.424 232 D N -2.523 117.879 120.400 0.002 0.000 2.264 232 D HA -0.195 4.446 4.640 0.002 0.000 0.208 232 D C 1.919 178.221 176.300 0.003 0.000 0.966 232 D CA 2.604 56.605 54.000 0.002 0.000 0.864 232 D CB 0.145 40.946 40.800 0.001 0.000 0.933 232 D HN -0.293 8.078 8.370 0.001 0.000 0.499 233 K N -1.617 118.786 120.400 0.004 0.000 2.172 233 K HA 0.023 4.346 4.320 0.005 0.000 0.203 233 K C 1.606 178.209 176.600 0.005 0.000 1.040 233 K CA 1.385 57.675 56.287 0.005 0.000 0.974 233 K CB 1.280 33.784 32.500 0.007 0.000 0.857 233 K HN -0.579 7.536 8.250 0.004 0.138 0.464 234 E N -3.561 116.642 120.200 0.006 0.000 2.478 234 E HA 0.035 4.389 4.350 0.006 0.000 0.194 234 E C 0.786 177.389 176.600 0.005 0.000 1.045 234 E CA -0.426 55.977 56.400 0.006 0.000 0.868 234 E CB 0.009 29.714 29.700 0.007 0.000 0.885 234 E HN 0.205 8.445 8.360 0.006 0.123 0.505 235 G N -0.685 108.118 108.800 0.004 0.000 2.179 235 G HA2 -0.442 3.627 3.960 0.003 0.000 0.257 235 G HA3 -0.442 3.521 3.960 0.004 0.000 0.257 235 G C -0.679 174.223 174.900 0.004 0.000 1.010 235 G CA 0.752 45.854 45.100 0.004 0.000 0.736 235 G HN -0.107 8.046 8.290 0.004 0.139 0.513 236 I N 1.168 121.741 120.570 0.005 0.000 2.359 236 I HA 0.286 4.459 4.170 0.005 0.000 0.294 236 I C -1.739 174.381 176.117 0.005 0.000 0.987 236 I CA -3.468 57.835 61.300 0.005 0.000 1.225 236 I CB 1.118 39.122 38.000 0.007 0.000 1.366 236 I HN -0.737 7.443 8.210 0.005 0.034 0.466 237 P HA 0.301 4.723 4.420 0.004 0.000 0.276 237 P C -1.294 176.009 177.300 0.004 0.000 1.252 237 P CA -2.007 61.096 63.100 0.004 0.000 0.802 237 P CB -0.827 30.876 31.700 0.004 0.000 1.035 238 P HA -0.086 4.336 4.420 0.004 0.000 0.219 238 P C 0.048 177.352 177.300 0.005 0.000 1.150 238 P CA 2.470 65.572 63.100 0.004 0.000 0.814 238 P CB 0.054 31.757 31.700 0.004 0.000 0.787 239 D N -6.146 114.257 120.400 0.006 0.000 2.378 239 D HA -0.216 4.428 4.640 0.007 0.000 0.222 239 D C 0.398 176.702 176.300 0.006 0.000 0.980 239 D CA 1.819 55.823 54.000 0.006 0.000 0.907 239 D CB -1.382 39.421 40.800 0.006 0.000 0.899 239 D HN 0.472 8.845 8.370 0.005 0.000 0.527 240 Q N -2.137 117.666 119.800 0.006 0.000 2.313 240 Q HA 0.056 4.400 4.340 0.006 0.000 0.263 240 Q C -0.584 175.421 176.000 0.008 0.000 0.820 240 Q CA 0.092 55.899 55.803 0.007 0.000 0.974 240 Q CB 2.534 31.276 28.738 0.006 0.000 1.156 240 Q HN -0.621 7.578 8.270 0.006 0.075 0.517 241 Q N -0.385 119.420 119.800 0.007 0.000 2.259 241 Q HA 0.214 4.670 4.340 0.011 -0.109 0.249 241 Q C -0.420 175.585 176.000 0.008 0.000 0.914 241 Q CA -0.511 55.297 55.803 0.009 0.000 0.904 241 Q CB 1.726 30.469 28.738 0.008 0.000 1.213 241 Q HN -0.653 7.621 8.270 0.006 0.000 0.428 242 R N 1.073 121.580 120.500 0.011 0.000 2.561 242 R HA 0.336 4.677 4.340 0.003 0.000 0.297 242 R C -1.703 174.605 176.300 0.014 0.000 0.969 242 R CA -1.217 54.888 56.100 0.008 0.000 0.879 242 R CB 3.373 33.679 30.300 0.009 0.000 1.178 242 R HN 0.334 8.613 8.270 0.016 0.000 0.445 243 L N 3.878 125.101 121.223 -0.000 0.000 2.296 243 L HA 0.804 5.364 4.340 0.034 -0.199 0.286 243 L C -1.134 175.741 176.870 0.008 0.000 1.023 243 L CA -0.929 53.915 54.840 0.006 0.000 0.812 243 L CB 2.009 44.051 42.059 -0.028 0.000 1.223 243 L HN 0.536 8.758 8.230 -0.013 0.000 0.421 244 I N 2.146 122.760 120.570 0.072 0.000 2.509 244 I HA 0.614 4.966 4.170 0.020 -0.170 0.293 244 I C -1.908 174.335 176.117 0.210 0.000 1.020 244 I CA -1.334 60.013 61.300 0.079 0.000 1.088 244 I CB 3.528 41.558 38.000 0.049 0.000 1.267 244 I HN 0.760 9.039 8.210 0.116 0.000 0.430 245 F N 7.686 127.616 119.950 -0.033 0.000 2.553 245 F HA 0.453 5.040 4.527 0.100 0.000 0.335 245 F C -1.128 174.681 175.800 0.015 0.000 1.148 245 F CA -1.491 56.516 58.000 0.012 0.000 0.963 245 F CB 3.152 42.118 39.000 -0.056 0.000 1.217 245 F HN 0.484 8.855 8.300 0.118 0.000 0.441 246 A N 7.810 130.331 122.820 -0.499 0.000 2.869 246 A HA -0.321 3.779 4.320 -0.368 0.000 0.280 246 A C -0.035 177.436 177.584 -0.188 0.000 1.458 246 A CA 0.525 52.311 52.037 -0.419 0.000 0.776 246 A CB -2.257 16.421 19.000 -0.536 0.000 1.028 246 A HN 0.826 8.747 8.150 -0.382 0.000 0.547 247 G N -5.584 103.132 108.800 -0.139 0.000 2.166 247 G HA2 -0.422 3.481 3.960 -0.095 0.000 0.260 247 G HA3 -0.422 3.485 3.960 -0.089 0.000 0.260 247 G C -0.689 174.185 174.900 -0.044 0.000 0.986 247 G CA 0.103 45.149 45.100 -0.090 0.000 0.683 247 G HN 0.415 8.608 8.290 -0.148 0.008 0.527 248 K N 0.202 120.587 120.400 -0.024 0.000 2.221 248 K HA 0.245 4.574 4.320 0.017 0.000 0.258 248 K C -1.503 175.087 176.600 -0.017 0.000 0.944 248 K CA -1.318 54.977 56.287 0.012 0.000 0.823 248 K CB 1.932 34.474 32.500 0.070 0.000 1.113 248 K HN -0.615 7.426 8.250 -0.036 0.187 0.431 249 Q N 5.867 125.660 119.800 -0.013 0.000 2.295 249 Q HA -0.007 4.305 4.340 -0.047 0.000 0.259 249 Q C -0.518 175.411 176.000 -0.118 0.000 0.976 249 Q CA -0.248 55.530 55.803 -0.041 0.000 0.923 249 Q CB 0.443 29.179 28.738 -0.004 0.000 1.185 249 Q HN 0.334 8.613 8.270 0.016 0.000 0.410 250 L N 6.182 127.259 121.223 -0.244 0.000 2.456 250 L HA -0.071 3.621 4.340 -1.081 0.000 0.272 250 L C -0.510 176.316 176.870 -0.073 0.000 1.189 250 L CA 0.192 54.749 54.840 -0.472 0.000 0.846 250 L CB 0.296 42.085 42.059 -0.450 0.000 1.111 250 L HN -0.271 7.853 8.230 -0.178 0.000 0.475 251 E N 1.954 122.255 120.200 0.168 0.000 2.214 251 E HA 0.094 4.502 4.350 0.098 0.000 0.274 251 E C -0.148 176.533 176.600 0.134 0.000 0.977 251 E CA -1.396 55.105 56.400 0.169 0.000 0.827 251 E CB 2.324 32.154 29.700 0.218 0.000 1.130 251 E HN 0.360 8.983 8.360 0.439 0.000 0.394 252 D N 3.651 124.098 120.400 0.077 0.000 2.378 252 D HA -0.054 4.618 4.640 0.053 0.000 0.227 252 D C 0.189 176.523 176.300 0.056 0.000 1.012 252 D CA 0.823 54.856 54.000 0.056 0.000 0.905 252 D CB -0.373 40.447 40.800 0.034 0.000 0.895 252 D HN 0.307 8.716 8.370 0.064 0.000 0.532 253 G N -3.147 105.695 108.800 0.070 0.000 4.547 253 G HA2 0.178 4.157 3.960 0.033 0.000 0.301 253 G HA3 0.178 4.159 3.960 0.035 0.000 0.301 253 G C -1.347 173.577 174.900 0.040 0.000 1.240 253 G CA -0.335 44.791 45.100 0.044 0.000 0.970 253 G HN 0.151 8.391 8.290 0.094 0.107 0.574 254 R N -0.831 119.710 120.500 0.069 0.000 2.766 254 R HA 0.349 4.669 4.340 -0.032 0.000 0.270 254 R C -1.860 174.471 176.300 0.052 0.000 1.035 254 R CA -1.610 54.502 56.100 0.020 0.000 0.911 254 R CB 4.220 34.491 30.300 -0.048 0.000 1.243 254 R HN -0.711 7.561 8.270 0.098 0.057 0.460 255 T N -2.865 111.687 114.554 -0.004 0.000 2.950 255 T HA 0.760 5.322 4.350 0.041 -0.187 0.288 255 T C 1.045 175.785 174.700 0.066 0.000 1.035 255 T CA -2.469 59.645 62.100 0.023 0.000 1.028 255 T CB 3.311 72.169 68.868 -0.015 0.000 1.109 255 T HN -0.061 8.129 8.240 -0.084 0.000 0.514 256 L N -0.536 120.718 121.223 0.052 0.000 2.042 256 L HA -0.400 4.011 4.340 0.119 0.000 0.210 256 L C 2.294 179.175 176.870 0.020 0.000 1.076 256 L CA 3.439 58.305 54.840 0.043 0.000 0.749 256 L CB -0.815 41.217 42.059 -0.046 0.000 0.893 256 L HN 0.249 8.491 8.230 0.021 0.000 0.432 257 S N -2.208 113.483 115.700 -0.015 0.000 2.419 257 S HA -0.278 4.180 4.470 -0.021 0.000 0.235 257 S C 2.448 177.025 174.600 -0.039 0.000 1.019 257 S CA 3.009 61.194 58.200 -0.025 0.000 0.982 257 S CB -0.847 62.335 63.200 -0.030 0.000 0.789 257 S HN -0.161 8.138 8.310 -0.019 0.000 0.490 258 D N 2.352 122.701 120.400 -0.085 0.000 2.224 258 D HA -0.121 4.429 4.640 -0.150 0.000 0.205 258 D C 1.175 177.308 176.300 -0.278 0.000 0.965 258 D CA 2.734 56.610 54.000 -0.206 0.000 0.852 258 D CB 0.168 40.778 40.800 -0.317 0.000 0.947 258 D HN -0.451 7.730 8.370 -0.065 0.150 0.494 259 Y N -3.099 117.201 120.300 0.000 0.000 2.468 259 Y HA -0.027 4.564 4.550 0.068 0.000 0.268 259 Y C -0.917 175.027 175.900 0.073 0.000 1.177 259 Y CA -0.005 58.121 58.100 0.044 0.000 1.265 259 Y CB 0.016 38.492 38.460 0.026 0.000 1.103 259 Y HN -0.647 7.508 8.280 0.048 0.153 0.522 260 N N -2.197 116.580 118.700 0.128 0.000 2.780 260 N HA -0.391 4.385 4.740 0.061 0.000 0.248 260 N C -1.395 174.171 175.510 0.093 0.000 1.102 260 N CA 1.355 54.474 53.050 0.114 0.000 0.697 260 N CB -1.187 37.399 38.487 0.164 0.000 1.028 260 N HN -0.484 7.723 8.380 0.058 0.207 0.554 261 I N -0.902 119.644 120.570 -0.041 0.000 2.396 261 I HA -0.029 3.961 4.170 -0.300 0.000 0.292 261 I C -1.371 174.664 176.117 -0.136 0.000 0.999 261 I CA 0.313 61.468 61.300 -0.242 0.000 1.310 261 I CB 0.760 38.498 38.000 -0.437 0.000 1.404 261 I HN -0.532 7.668 8.210 -0.017 0.000 0.496 262 Q N 4.455 124.184 119.800 -0.118 0.000 2.572 262 Q HA 0.259 4.552 4.340 -0.079 0.000 0.284 262 Q C -1.363 174.560 176.000 -0.128 0.000 1.091 262 Q CA -1.702 54.051 55.803 -0.082 0.000 0.840 262 Q CB 3.384 32.108 28.738 -0.023 0.000 1.433 262 Q HN 0.168 8.367 8.270 -0.119 0.000 0.471 263 K N -1.024 119.310 120.400 -0.110 0.000 2.402 263 K HA -0.306 4.084 4.320 -0.202 -0.191 0.265 263 K C 0.346 176.827 176.600 -0.198 0.000 0.978 263 K CA 1.314 57.509 56.287 -0.154 0.000 0.913 263 K CB 0.237 32.684 32.500 -0.088 0.000 0.954 263 K HN 0.133 8.338 8.250 -0.075 0.000 0.511 264 E N -4.020 115.959 120.200 -0.368 0.000 3.426 264 E HA -0.501 3.158 4.350 -1.151 0.000 0.291 264 E C -0.465 175.907 176.600 -0.381 0.000 0.898 264 E CA 1.504 57.629 56.400 -0.458 0.000 0.970 264 E CB -1.159 28.573 29.700 0.054 0.000 1.489 264 E HN 0.152 8.265 8.360 -0.411 0.000 0.461 265 S N -1.673 113.815 115.700 -0.354 0.000 2.576 265 S HA -0.005 4.487 4.470 0.037 0.000 0.276 265 S C -0.654 173.859 174.600 -0.146 0.000 1.339 265 S CA 0.812 58.929 58.200 -0.138 0.000 1.039 265 S CB 0.867 63.950 63.200 -0.195 0.000 0.902 265 S HN -0.671 7.319 8.310 -0.387 0.088 0.516 266 T N 3.688 118.313 114.554 0.118 0.000 2.823 266 T HA 0.732 5.346 4.350 0.081 -0.215 0.279 266 T C -0.376 174.405 174.700 0.135 0.000 0.998 266 T CA -0.608 61.568 62.100 0.125 0.000 0.994 266 T CB 1.981 70.952 68.868 0.172 0.000 0.960 266 T HN -0.046 8.344 8.240 0.251 0.000 0.448 267 L N 3.692 124.921 121.223 0.010 0.000 2.279 267 L HA 0.287 4.824 4.340 0.327 0.000 0.262 267 L C -1.773 175.002 176.870 -0.159 0.000 1.019 267 L CA -1.252 53.629 54.840 0.068 0.000 0.823 267 L CB 4.192 46.270 42.059 0.032 0.000 1.358 267 L HN 0.919 9.137 8.230 -0.020 0.000 0.432 268 H N -1.639 117.489 119.070 0.097 0.000 2.469 268 H HA 0.542 5.283 4.556 0.057 -0.151 0.342 268 H C -1.029 174.320 175.328 0.034 0.000 1.115 268 H CA -0.905 55.177 56.048 0.056 0.000 1.204 268 H CB 2.484 32.271 29.762 0.041 0.000 1.492 268 H HN 0.284 8.744 8.280 0.300 0.000 0.499 269 L N 3.436 124.731 121.223 0.121 0.000 2.296 269 L HA 0.834 5.427 4.340 0.061 -0.217 0.286 269 L C -1.697 175.213 176.870 0.066 0.000 1.023 269 L CA -1.122 53.760 54.840 0.070 0.000 0.812 269 L CB 2.178 44.260 42.059 0.039 0.000 1.223 269 L HN -0.132 8.165 8.230 0.111 0.000 0.421 270 V N 7.529 127.472 119.914 0.049 0.000 2.417 270 V HA 0.220 4.363 4.120 0.038 0.000 0.291 270 V C -1.572 174.536 176.094 0.023 0.000 1.024 270 V CA -1.712 60.608 62.300 0.035 0.000 0.861 270 V CB 2.489 34.328 31.823 0.027 0.000 0.985 270 V HN 1.039 9.138 8.190 0.043 0.117 0.436 271 L N 6.125 127.360 121.223 0.019 0.000 2.371 271 L HA 0.058 4.508 4.340 0.014 -0.102 0.272 271 L C -0.147 176.729 176.870 0.011 0.000 1.124 271 L CA 0.238 55.087 54.840 0.014 0.000 0.816 271 L CB 0.997 43.063 42.059 0.013 0.000 1.129 271 L HN 0.380 8.622 8.230 0.021 0.000 0.448 272 R N 5.155 125.660 120.500 0.009 0.000 1.832 272 R HA 0.107 4.451 4.340 0.007 0.000 0.134 272 R C -0.809 175.495 176.300 0.006 0.000 0.929 272 R CA 0.237 56.341 56.100 0.007 0.000 1.715 272 R CB 0.905 31.209 30.300 0.007 0.000 1.392 272 R HN 0.261 8.537 8.270 0.009 0.000 0.655 273 L N -1.858 119.368 121.223 0.005 0.000 2.641 273 L HA 0.141 4.484 4.340 0.005 0.000 0.207 273 L C 0.899 177.772 176.870 0.005 0.000 1.049 273 L CA 0.437 55.280 54.840 0.005 0.000 0.866 273 L CB -0.104 41.957 42.059 0.004 0.000 1.264 273 L HN 0.250 8.483 8.230 0.005 0.000 0.483 274 R N 0.000 120.503 120.500 0.005 0.000 0.000 274 R HA 0.000 4.342 4.340 0.004 0.000 0.000 274 R CA 0.000 56.103 56.100 0.004 0.000 0.000 274 R CB 0.000 30.303 30.300 0.004 0.000 0.000 274 R HN 0.000 8.273 8.270 0.005 0.000 0.000