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 2doq_1_D DATA FIRST_RESID 214 DATA SEQUENCE PLGSNEEANR FANQAKLRVQ EAVFYIWSDK TLKYSQXAND EAESFRNTWL DATA SEQUENCE LFRSFQQWIT LTQTFKEQSR LADQAFLNKX FRK 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 214 P HA 0.000 4.420 4.420 0.000 0.000 0.216 214 P C 0.000 177.301 177.300 0.001 0.000 1.155 214 P CA 0.000 63.101 63.100 0.001 0.000 0.800 214 P CB 0.000 31.702 31.700 0.003 0.000 0.726 215 L N -0.005 121.220 121.223 0.003 0.000 2.323 215 L HA 0.729 5.069 4.340 -0.000 0.000 0.265 215 L C -0.149 176.723 176.870 0.004 0.000 1.012 215 L CA 0.735 55.577 54.840 0.003 0.000 0.820 215 L CB 1.770 43.831 42.059 0.003 0.000 1.334 215 L HN 0.587 8.817 8.230 0.000 0.000 0.427 216 G N 1.311 110.113 108.800 0.003 0.000 2.662 216 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 216 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 216 G C -0.789 174.112 174.900 0.002 0.000 1.271 216 G CA -0.277 44.826 45.100 0.004 0.000 0.816 216 G HN 0.773 9.063 8.290 0.000 0.000 0.608 217 S N -0.584 115.117 115.700 0.002 0.000 2.561 217 S HA 0.644 5.114 4.470 -0.000 0.000 0.282 217 S C 0.735 175.333 174.600 -0.004 0.000 1.123 217 S CA -0.566 57.634 58.200 -0.001 0.000 1.011 217 S CB 0.663 63.863 63.200 -0.000 0.000 1.244 217 S HN 0.671 8.981 8.310 0.000 0.000 0.503 218 N N 1.688 120.383 118.700 -0.007 0.000 2.538 218 N HA 0.164 4.904 4.740 -0.000 0.000 0.291 218 N C 0.196 175.703 175.510 -0.004 0.000 1.323 218 N CA 0.043 53.085 53.050 -0.013 0.000 0.934 218 N CB 0.850 39.322 38.487 -0.024 0.000 1.255 218 N HN 0.547 8.927 8.380 0.000 0.000 0.509 219 E N 0.777 120.979 120.200 0.004 0.000 2.385 219 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 219 E C 1.433 178.048 176.600 0.025 0.000 1.013 219 E CA 0.794 57.201 56.400 0.013 0.000 0.866 219 E CB 0.178 29.884 29.700 0.011 0.000 0.832 219 E HN 0.331 8.691 8.360 0.000 0.000 0.500 220 E N -0.081 120.133 120.200 0.024 0.000 2.204 220 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 220 E C 1.795 178.435 176.600 0.066 0.000 0.990 220 E CA 0.901 57.327 56.400 0.044 0.000 0.821 220 E CB -0.179 29.541 29.700 0.033 0.000 0.750 220 E HN 0.425 8.785 8.360 0.000 0.000 0.477 221 A N 0.871 123.703 122.820 0.020 0.000 1.948 221 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 221 A C 1.870 179.515 177.584 0.101 0.000 1.177 221 A CA 1.969 54.010 52.037 0.007 0.000 0.636 221 A CB -0.663 18.317 19.000 -0.034 0.000 0.815 221 A HN 0.322 8.472 8.150 0.000 0.000 0.449 222 N N -1.663 117.083 118.700 0.078 0.000 2.376 222 N HA 0.010 4.750 4.740 -0.000 0.000 0.177 222 N C 1.767 177.331 175.510 0.091 0.000 1.024 222 N CA 0.137 53.235 53.050 0.081 0.000 0.893 222 N CB -0.061 38.453 38.487 0.045 0.000 0.980 222 N HN 0.372 8.752 8.380 0.000 0.000 0.439 223 R N -0.622 119.935 120.500 0.095 0.000 2.339 223 R HA -0.047 4.293 4.340 -0.000 0.000 0.199 223 R C 0.717 177.097 176.300 0.133 0.000 1.018 223 R CA 0.574 56.726 56.100 0.087 0.000 1.036 223 R CB -0.046 30.296 30.300 0.070 0.000 0.899 223 R HN 0.320 8.590 8.270 0.000 0.000 0.473 224 F N -1.196 118.753 119.950 -0.002 0.000 2.712 224 F HA 0.285 4.812 4.527 -0.000 0.000 0.297 224 F C 1.727 177.528 175.800 0.000 0.000 1.114 224 F CA 0.391 58.391 58.000 -0.000 0.000 1.305 224 F CB 0.249 39.249 39.000 0.001 0.000 1.086 224 F HN -0.050 8.250 8.300 0.000 0.000 0.599 225 A N 1.427 124.366 122.820 0.199 0.000 1.854 225 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 225 A C 1.926 179.510 177.584 0.000 0.000 1.192 225 A CA 1.617 53.712 52.037 0.096 0.000 0.611 225 A CB -1.223 17.838 19.000 0.102 0.000 0.832 225 A HN 0.556 8.706 8.150 0.000 0.000 0.442 226 N N 0.618 119.322 118.700 0.007 0.000 2.247 226 N HA -0.278 4.462 4.740 -0.000 0.000 0.189 226 N C 1.509 176.984 175.510 -0.058 0.000 1.009 226 N CA 2.338 55.376 53.050 -0.020 0.000 0.872 226 N CB -0.647 37.835 38.487 -0.009 0.000 0.980 226 N HN 0.670 9.050 8.380 0.000 0.000 0.436 227 Q N -0.350 119.392 119.800 -0.097 0.000 2.204 227 Q HA 0.281 4.621 4.340 -0.000 0.000 0.198 227 Q C 1.984 177.866 176.000 -0.196 0.000 0.946 227 Q CA 1.338 57.050 55.803 -0.152 0.000 0.859 227 Q CB -0.420 28.202 28.738 -0.194 0.000 0.946 227 Q HN 0.358 8.628 8.270 0.000 0.000 0.474 228 A N 1.171 123.842 122.820 -0.248 0.000 1.898 228 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 228 A C 1.847 179.373 177.584 -0.097 0.000 1.181 228 A CA 1.440 53.353 52.037 -0.206 0.000 0.620 228 A CB -0.426 18.462 19.000 -0.187 0.000 0.819 228 A HN 0.262 8.412 8.150 0.000 0.000 0.442 229 K N -0.613 119.746 120.400 -0.067 0.000 2.360 229 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 229 K C 1.550 178.123 176.600 -0.046 0.000 1.046 229 K CA 0.625 56.889 56.287 -0.038 0.000 0.945 229 K CB -0.461 32.024 32.500 -0.025 0.000 0.750 229 K HN 0.439 8.689 8.250 0.000 0.000 0.464 230 L N 0.457 121.640 121.223 -0.067 0.000 2.130 230 L HA 0.022 4.361 4.340 -0.000 0.000 0.200 230 L C 2.184 179.021 176.870 -0.056 0.000 1.075 230 L CA 1.183 55.981 54.840 -0.071 0.000 0.768 230 L CB -0.231 41.780 42.059 -0.080 0.000 0.933 230 L HN -0.127 8.103 8.230 0.000 0.000 0.451 231 R N -1.234 119.233 120.500 -0.056 0.000 2.226 231 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 231 R C 2.168 178.469 176.300 0.001 0.000 1.161 231 R CA 1.369 57.453 56.100 -0.026 0.000 0.997 231 R CB -0.757 29.518 30.300 -0.042 0.000 0.870 231 R HN 0.290 8.560 8.270 0.000 0.000 0.465 232 V N -0.907 119.003 119.914 -0.008 0.000 2.725 232 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 232 V C 1.886 177.995 176.094 0.024 0.000 1.058 232 V CA 1.148 63.457 62.300 0.016 0.000 1.080 232 V CB 0.179 32.010 31.823 0.013 0.000 0.713 232 V HN 0.263 8.453 8.190 0.000 0.000 0.465 233 Q N 0.946 120.741 119.800 -0.007 0.000 2.020 233 Q HA -0.257 4.082 4.340 -0.000 0.000 0.202 233 Q C 2.083 178.064 176.000 -0.030 0.000 0.982 233 Q CA 2.692 58.483 55.803 -0.020 0.000 0.838 233 Q CB -0.250 28.440 28.738 -0.080 0.000 0.899 233 Q HN 0.894 9.164 8.270 0.000 0.000 0.423 234 E N -0.420 119.724 120.200 -0.093 0.000 2.038 234 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 234 E C 1.924 178.531 176.600 0.012 0.000 1.000 234 E CA 1.313 57.606 56.400 -0.179 0.000 0.803 234 E CB -0.656 28.988 29.700 -0.093 0.000 0.750 234 E HN 0.322 8.682 8.360 0.000 0.000 0.448 235 A N 1.413 124.299 122.820 0.111 0.000 1.870 235 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 235 A C 2.623 180.309 177.584 0.170 0.000 1.224 235 A CA 2.297 54.431 52.037 0.162 0.000 0.650 235 A CB -1.277 17.786 19.000 0.105 0.000 0.836 235 A HN 0.268 8.418 8.150 0.000 0.000 0.454 236 V N -1.550 118.451 119.914 0.144 0.000 2.667 236 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 236 V C 2.135 178.380 176.094 0.251 0.000 1.065 236 V CA 1.954 64.360 62.300 0.177 0.000 1.083 236 V CB -0.534 31.382 31.823 0.155 0.000 0.692 236 V HN 0.598 8.788 8.190 0.000 0.000 0.468 237 F N -0.074 119.886 119.950 0.018 0.000 2.134 237 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 237 F C 1.987 177.770 175.800 -0.029 0.000 1.097 237 F CA 1.900 59.850 58.000 -0.084 0.000 1.264 237 F CB -0.357 38.446 39.000 -0.327 0.000 1.001 237 F HN 0.274 8.574 8.300 0.000 0.000 0.479 238 Y N 0.161 120.548 120.300 0.145 0.000 2.153 238 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 238 Y C 2.432 178.341 175.900 0.015 0.000 1.127 238 Y CA 1.081 59.197 58.100 0.026 0.000 1.131 238 Y CB -0.545 37.981 38.460 0.111 0.000 0.995 238 Y HN 0.217 8.497 8.280 0.000 0.000 0.505 239 I N -1.467 119.243 120.570 0.234 0.000 2.335 239 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 239 I C 2.194 178.419 176.117 0.180 0.000 1.129 239 I CA 1.269 62.670 61.300 0.168 0.000 1.402 239 I CB -0.633 37.444 38.000 0.128 0.000 1.069 239 I HN 0.306 8.516 8.210 0.000 0.000 0.424 240 W N 1.470 122.741 121.300 -0.049 0.000 2.352 240 W HA -0.173 4.487 4.660 -0.000 0.000 0.322 240 W C 2.683 179.119 176.519 -0.138 0.000 1.208 240 W CA 2.218 59.504 57.345 -0.098 0.000 1.286 240 W CB -1.161 28.213 29.460 -0.143 0.000 1.167 240 W HN 0.383 8.563 8.180 0.000 0.000 0.469 241 S N -0.160 115.548 115.700 0.013 0.000 2.288 241 S HA -0.147 4.323 4.470 -0.000 0.000 0.198 241 S C 1.769 176.359 174.600 -0.018 0.000 1.021 241 S CA 1.389 59.495 58.200 -0.155 0.000 0.973 241 S CB -1.193 61.627 63.200 -0.632 0.000 0.946 241 S HN 0.223 8.533 8.310 0.000 0.000 0.470 242 D N 0.956 121.354 120.400 -0.003 0.000 2.204 242 D HA -0.193 4.447 4.640 -0.000 0.000 0.189 242 D C 1.806 178.121 176.300 0.025 0.000 1.006 242 D CA 1.750 55.773 54.000 0.038 0.000 0.855 242 D CB -0.250 40.596 40.800 0.077 0.000 0.946 242 D HN 0.472 8.842 8.370 0.000 0.000 0.448 243 K N -0.737 119.704 120.400 0.069 0.000 2.005 243 K HA -0.001 4.319 4.320 -0.000 0.000 0.214 243 K C 2.444 179.133 176.600 0.148 0.000 1.030 243 K CA 1.267 57.607 56.287 0.089 0.000 0.955 243 K CB -0.761 31.808 32.500 0.115 0.000 0.767 243 K HN -0.014 8.236 8.250 0.000 0.000 0.446 244 T N 1.869 116.528 114.554 0.176 0.000 2.720 244 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 244 T C 1.871 176.689 174.700 0.196 0.000 1.037 244 T CA 1.212 63.429 62.100 0.194 0.000 1.144 244 T CB -0.184 68.740 68.868 0.093 0.000 0.864 244 T HN 0.088 8.328 8.240 0.000 0.000 0.444 245 L N 0.375 121.708 121.223 0.182 0.000 2.240 245 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 245 L C 2.381 179.317 176.870 0.110 0.000 1.106 245 L CA 1.215 56.151 54.840 0.160 0.000 0.793 245 L CB -0.162 42.005 42.059 0.180 0.000 0.927 245 L HN -0.062 8.168 8.230 0.000 0.000 0.446 246 K N -0.761 119.684 120.400 0.075 0.000 2.103 246 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 246 K C 2.010 178.632 176.600 0.035 0.000 1.048 246 K CA 1.643 57.941 56.287 0.018 0.000 0.930 246 K CB -0.562 31.908 32.500 -0.049 0.000 0.716 246 K HN 0.376 8.626 8.250 0.000 0.000 0.444 247 Y N 1.256 121.557 120.300 0.002 0.000 2.365 247 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 247 Y C 2.611 178.506 175.900 -0.008 0.000 1.162 247 Y CA 1.478 59.574 58.100 -0.008 0.000 1.260 247 Y CB -0.084 38.369 38.460 -0.012 0.000 0.976 247 Y HN 0.204 8.484 8.280 0.000 0.000 0.548 248 S N -0.514 115.280 115.700 0.156 0.000 2.406 248 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 248 S C 0.904 175.540 174.600 0.061 0.000 1.020 248 S CA 0.355 58.608 58.200 0.089 0.000 0.965 248 S CB -0.114 63.130 63.200 0.072 0.000 0.798 248 S HN 0.467 8.777 8.310 0.000 0.000 0.488 252 N N 1.458 120.182 118.700 0.039 0.000 2.094 252 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 252 N C 1.166 176.692 175.510 0.027 0.000 1.023 252 N CA 2.386 55.452 53.050 0.027 0.000 0.857 252 N CB -0.102 38.402 38.487 0.028 0.000 1.013 252 N HN 0.506 8.886 8.380 0.000 0.000 0.426 253 D N 0.178 120.593 120.400 0.026 0.000 2.078 253 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 253 D C 1.624 177.945 176.300 0.035 0.000 0.990 253 D CA 0.968 54.984 54.000 0.027 0.000 0.827 253 D CB -0.566 40.245 40.800 0.018 0.000 0.975 253 D HN 0.355 8.725 8.370 0.000 0.000 0.451 254 E N 0.291 120.509 120.200 0.029 0.000 2.273 254 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 254 E C 1.762 178.393 176.600 0.052 0.000 1.002 254 E CA 1.021 57.443 56.400 0.037 0.000 0.828 254 E CB -0.092 29.621 29.700 0.022 0.000 0.747 254 E HN 0.258 8.618 8.360 0.000 0.000 0.491 255 A N 0.110 122.949 122.820 0.031 0.000 1.874 255 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 255 A C 2.094 179.740 177.584 0.104 0.000 1.189 255 A CA 1.354 53.407 52.037 0.026 0.000 0.615 255 A CB -0.390 18.607 19.000 -0.006 0.000 0.830 255 A HN 0.273 8.423 8.150 0.000 0.000 0.443 256 E N -0.374 119.875 120.200 0.082 0.000 2.017 256 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 256 E C 2.260 178.929 176.600 0.114 0.000 0.997 256 E CA 1.324 57.779 56.400 0.091 0.000 0.804 256 E CB -0.199 29.540 29.700 0.064 0.000 0.757 256 E HN 0.529 8.889 8.360 0.000 0.000 0.448 257 S N -0.652 115.106 115.700 0.096 0.000 2.407 257 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 257 S C 1.590 176.259 174.600 0.115 0.000 1.036 257 S CA 1.444 59.697 58.200 0.089 0.000 1.013 257 S CB -0.421 62.818 63.200 0.064 0.000 0.820 257 S HN 0.391 8.701 8.310 0.000 0.000 0.476 258 F N 1.992 121.929 119.950 -0.023 0.000 2.025 258 F HA 0.053 4.580 4.527 -0.000 0.000 0.291 258 F C 2.363 178.176 175.800 0.022 0.000 1.150 258 F CA 1.874 59.834 58.000 -0.065 0.000 1.166 258 F CB -0.840 38.090 39.000 -0.117 0.000 0.995 258 F HN 0.141 8.441 8.300 0.000 0.000 0.474 259 R N 1.293 122.029 120.500 0.393 0.000 2.248 259 R HA -0.340 4.000 4.340 -0.000 0.000 0.236 259 R C 1.888 178.292 176.300 0.173 0.000 1.111 259 R CA 2.640 58.907 56.100 0.277 0.000 0.894 259 R CB -1.422 29.005 30.300 0.212 0.000 0.905 259 R HN 0.410 8.680 8.270 0.000 0.000 0.426 260 N N -0.736 118.047 118.700 0.137 0.000 2.055 260 N HA -0.213 4.527 4.740 -0.000 0.000 0.200 260 N C 1.799 177.379 175.510 0.117 0.000 1.037 260 N CA 2.510 55.628 53.050 0.112 0.000 0.881 260 N CB -1.228 37.313 38.487 0.090 0.000 1.075 260 N HN 0.425 8.805 8.380 0.000 0.000 0.470 261 T N 0.273 114.879 114.554 0.087 0.000 2.624 261 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 261 T C 1.659 176.512 174.700 0.256 0.000 1.041 261 T CA 1.237 63.406 62.100 0.116 0.000 1.159 261 T CB -0.451 68.438 68.868 0.036 0.000 0.863 261 T HN 0.408 8.648 8.240 0.000 0.000 0.434 262 W N 0.579 121.755 121.300 -0.207 0.000 2.363 262 W HA -0.113 4.547 4.660 -0.000 0.000 0.296 262 W C 2.163 178.701 176.519 0.031 0.000 1.212 262 W CA -0.088 57.159 57.345 -0.162 0.000 1.260 262 W CB -0.226 29.033 29.460 -0.334 0.000 1.131 262 W HN 0.199 8.379 8.180 0.000 0.000 0.530 263 L N 0.326 121.678 121.223 0.216 0.000 1.970 263 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 263 L C 2.354 179.304 176.870 0.134 0.000 1.071 263 L CA 1.709 56.637 54.840 0.147 0.000 0.751 263 L CB -1.679 40.459 42.059 0.132 0.000 0.889 263 L HN -0.103 8.127 8.230 0.000 0.000 0.432 264 L N -1.082 120.232 121.223 0.152 0.000 1.965 264 L HA -0.319 4.021 4.340 -0.000 0.000 0.226 264 L C 2.445 179.420 176.870 0.176 0.000 1.083 264 L CA 2.161 57.098 54.840 0.162 0.000 0.790 264 L CB -1.625 40.518 42.059 0.140 0.000 0.898 264 L HN 0.327 8.557 8.230 0.000 0.000 0.439 265 F N 0.129 120.073 119.950 -0.009 0.000 2.082 265 F HA -0.355 4.172 4.527 -0.000 0.000 0.298 265 F C 2.786 178.530 175.800 -0.094 0.000 1.091 265 F CA 2.156 60.095 58.000 -0.102 0.000 1.230 265 F CB -0.279 38.537 39.000 -0.307 0.000 0.983 265 F HN 0.044 8.344 8.300 0.000 0.000 0.485 266 R N -0.103 120.397 120.500 0.000 0.000 2.070 266 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 266 R C 2.580 178.842 176.300 -0.064 0.000 1.137 266 R CA 1.973 58.020 56.100 -0.088 0.000 0.945 266 R CB -0.517 29.754 30.300 -0.049 0.000 0.845 266 R HN 0.486 8.756 8.270 0.000 0.000 0.430 267 S N 0.167 115.887 115.700 0.032 0.000 2.355 267 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 267 S C 1.859 176.548 174.600 0.148 0.000 1.031 267 S CA 1.061 59.306 58.200 0.075 0.000 0.993 267 S CB -0.770 62.493 63.200 0.104 0.000 0.859 267 S HN 0.349 8.659 8.310 0.000 0.000 0.453 268 F N 2.598 122.564 119.950 0.027 0.000 2.126 268 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 268 F C 2.682 178.426 175.800 -0.094 0.000 1.096 268 F CA 1.630 59.643 58.000 0.022 0.000 1.255 268 F CB -0.239 38.714 39.000 -0.078 0.000 0.997 268 F HN 0.100 8.400 8.300 0.000 0.000 0.479 269 Q N 0.048 119.833 119.800 -0.026 0.000 2.291 269 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 269 Q C 1.992 177.920 176.000 -0.119 0.000 0.970 269 Q CA 1.488 57.178 55.803 -0.189 0.000 0.876 269 Q CB -0.430 27.981 28.738 -0.546 0.000 0.935 269 Q HN 0.600 8.870 8.270 0.000 0.000 0.455 270 Q N -0.716 119.045 119.800 -0.065 0.000 2.163 270 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 270 Q C 1.632 177.642 176.000 0.017 0.000 0.954 270 Q CA 0.747 56.526 55.803 -0.039 0.000 0.851 270 Q CB -0.338 28.375 28.738 -0.041 0.000 0.928 270 Q HN 0.307 8.577 8.270 0.000 0.000 0.459 271 W N 1.281 122.462 121.300 -0.199 0.000 2.322 271 W HA -0.212 4.448 4.660 -0.000 0.000 0.326 271 W C 2.020 178.393 176.519 -0.242 0.000 1.224 271 W CA 1.716 58.923 57.345 -0.229 0.000 1.257 271 W CB -1.064 28.175 29.460 -0.369 0.000 1.174 271 W HN 0.340 8.520 8.180 0.000 0.000 0.460 272 I N 1.101 121.614 120.570 -0.095 0.000 2.286 272 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 272 I C 2.480 178.557 176.117 -0.068 0.000 1.115 272 I CA 2.481 63.661 61.300 -0.199 0.000 1.392 272 I CB -0.552 37.248 38.000 -0.332 0.000 1.065 272 I HN 0.108 8.318 8.210 0.000 0.000 0.418 273 T N -0.945 113.573 114.554 -0.059 0.000 2.951 273 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 273 T C 1.848 176.497 174.700 -0.084 0.000 1.073 273 T CA 0.978 63.038 62.100 -0.067 0.000 1.134 273 T CB -0.577 68.246 68.868 -0.075 0.000 0.884 273 T HN 0.399 8.639 8.240 0.000 0.000 0.479 274 L N 0.918 122.121 121.223 -0.034 0.000 2.005 274 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 274 L C 3.236 180.122 176.870 0.026 0.000 1.072 274 L CA 1.675 56.481 54.840 -0.055 0.000 0.744 274 L CB -1.152 40.997 42.059 0.151 0.000 0.895 274 L HN 0.280 8.510 8.230 0.000 0.000 0.433 275 T N -0.906 113.752 114.554 0.172 0.000 2.624 275 T HA -0.342 4.008 4.350 -0.000 0.000 0.268 275 T C 1.858 176.603 174.700 0.075 0.000 1.041 275 T CA 1.716 63.929 62.100 0.188 0.000 1.159 275 T CB -0.321 68.618 68.868 0.118 0.000 0.863 275 T HN 0.319 8.559 8.240 0.000 0.000 0.434 276 Q N 0.033 119.830 119.800 -0.006 0.000 2.112 276 Q HA -0.148 4.191 4.340 -0.000 0.000 0.206 276 Q C 2.599 178.548 176.000 -0.085 0.000 0.987 276 Q CA 1.910 57.690 55.803 -0.039 0.000 0.858 276 Q CB -0.325 28.382 28.738 -0.052 0.000 0.905 276 Q HN 0.508 8.778 8.270 0.000 0.000 0.420 277 T N -0.073 114.360 114.554 -0.201 0.000 2.777 277 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 277 T C 1.349 175.868 174.700 -0.300 0.000 1.040 277 T CA 1.176 63.078 62.100 -0.329 0.000 1.141 277 T CB -0.316 68.221 68.868 -0.553 0.000 0.868 277 T HN 0.233 8.473 8.240 0.000 0.000 0.444 278 F N 1.557 121.500 119.950 -0.011 0.000 2.146 278 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 278 F C 2.520 178.314 175.800 -0.010 0.000 1.096 278 F CA 0.709 58.703 58.000 -0.011 0.000 1.275 278 F CB -0.287 38.707 39.000 -0.011 0.000 1.008 278 F HN -0.036 8.264 8.300 0.000 0.000 0.480 279 K N 0.380 120.869 120.400 0.148 0.000 2.000 279 K HA -0.292 4.028 4.320 -0.000 0.000 0.218 279 K C 1.989 178.614 176.600 0.041 0.000 1.053 279 K CA 2.197 58.528 56.287 0.075 0.000 0.946 279 K CB -0.548 31.979 32.500 0.044 0.000 0.723 279 K HN 0.133 8.383 8.250 0.000 0.000 0.446 280 E N 0.852 121.056 120.200 0.007 0.000 2.160 280 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 280 E C 2.053 178.650 176.600 -0.004 0.000 0.991 280 E CA 1.379 57.772 56.400 -0.011 0.000 0.810 280 E CB 0.087 29.763 29.700 -0.039 0.000 0.742 280 E HN 0.174 8.534 8.360 0.000 0.000 0.466 281 Q N -0.269 119.533 119.800 0.005 0.000 2.049 281 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 281 Q C 2.327 178.356 176.000 0.048 0.000 0.971 281 Q CA 1.356 57.175 55.803 0.025 0.000 0.833 281 Q CB -0.866 27.905 28.738 0.055 0.000 0.896 281 Q HN 0.252 8.522 8.270 0.000 0.000 0.434 282 S N 1.082 116.824 115.700 0.069 0.000 2.365 282 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 282 S C 1.860 176.481 174.600 0.036 0.000 1.039 282 S CA 1.944 60.177 58.200 0.055 0.000 1.033 282 S CB -0.055 63.180 63.200 0.058 0.000 0.887 282 S HN 0.457 8.767 8.310 0.000 0.000 0.447 283 R N 0.292 120.810 120.500 0.031 0.000 2.235 283 R HA 0.154 4.494 4.340 -0.000 0.000 0.213 283 R C 1.612 177.926 176.300 0.024 0.000 1.059 283 R CA 1.091 57.206 56.100 0.025 0.000 0.997 283 R CB -0.584 29.727 30.300 0.018 0.000 0.884 283 R HN 0.356 8.626 8.270 0.000 0.000 0.462 284 L N 0.036 121.273 121.223 0.022 0.000 2.375 284 L HA 0.340 4.680 4.340 -0.000 0.000 0.215 284 L C 2.248 179.138 176.870 0.034 0.000 1.108 284 L CA 1.366 56.217 54.840 0.019 0.000 0.830 284 L CB -0.348 41.716 42.059 0.009 0.000 0.959 284 L HN 0.393 8.623 8.230 0.000 0.000 0.457 285 A N -0.649 122.196 122.820 0.042 0.000 1.897 285 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 285 A C 1.948 179.585 177.584 0.088 0.000 1.181 285 A CA 1.609 53.678 52.037 0.054 0.000 0.620 285 A CB -0.422 18.599 19.000 0.035 0.000 0.821 285 A HN 0.334 8.484 8.150 0.000 0.000 0.443 286 D N -0.158 120.288 120.400 0.076 0.000 2.097 286 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 286 D C 2.149 178.529 176.300 0.134 0.000 0.989 286 D CA 1.183 55.256 54.000 0.122 0.000 0.827 286 D CB -0.473 40.375 40.800 0.079 0.000 0.966 286 D HN 0.428 8.798 8.370 0.000 0.000 0.456 287 Q N 0.462 120.305 119.800 0.072 0.000 2.103 287 Q HA -0.257 4.083 4.340 -0.000 0.000 0.213 287 Q C 2.224 178.248 176.000 0.040 0.000 1.008 287 Q CA 1.934 57.759 55.803 0.036 0.000 0.879 287 Q CB -0.448 28.294 28.738 0.007 0.000 0.946 287 Q HN 0.301 8.571 8.270 0.000 0.000 0.413 288 A N 0.472 123.330 122.820 0.063 0.000 1.877 288 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 288 A C 1.924 179.570 177.584 0.103 0.000 1.186 288 A CA 1.392 53.466 52.037 0.063 0.000 0.620 288 A CB -1.031 18.013 19.000 0.073 0.000 0.822 288 A HN 0.434 8.584 8.150 0.000 0.000 0.443 289 F N 0.526 120.480 119.950 0.007 0.000 2.202 289 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 289 F C 1.833 177.650 175.800 0.029 0.000 1.082 289 F CA 1.467 59.476 58.000 0.016 0.000 1.313 289 F CB -0.035 38.974 39.000 0.015 0.000 1.024 289 F HN 0.146 8.446 8.300 0.000 0.000 0.495 290 L N -0.143 121.054 121.223 -0.042 0.000 2.072 290 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 290 L C 2.153 178.994 176.870 -0.049 0.000 1.079 290 L CA 1.214 56.001 54.840 -0.088 0.000 0.752 290 L CB -0.964 41.112 42.059 0.029 0.000 0.906 290 L HN 0.152 8.382 8.230 0.000 0.000 0.436 291 N N 1.355 120.032 118.700 -0.038 0.000 2.322 291 N HA -0.176 4.564 4.740 -0.000 0.000 0.189 291 N C 0.755 176.287 175.510 0.037 0.000 1.012 291 N CA 0.919 53.954 53.050 -0.025 0.000 0.880 291 N CB -0.117 38.322 38.487 -0.079 0.000 0.967 291 N HN 0.459 8.839 8.380 0.000 0.000 0.439 295 R N 3.392 123.868 120.500 -0.040 0.000 4.464 295 R HA 0.210 4.550 4.340 -0.000 0.000 0.229 295 R C -0.486 175.737 176.300 -0.129 0.000 1.916 295 R CA -0.057 55.959 56.100 -0.139 0.000 1.601 295 R CB -0.330 29.988 30.300 0.029 0.000 1.315 295 R HN 0.056 8.326 8.270 0.000 0.000 0.725 296 K N 0.000 120.298 120.400 -0.170 0.000 2.780 296 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 296 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 296 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 296 K HN 0.000 8.250 8.250 0.000 0.000 0.543