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 2kxq_1_A DATA FIRST_RESID 244 DATA SEQUENCE GPLGGSPPDL PEGYEQRTTQ QGQVYFLHTQ TGVSTWHDPR VPRDLSNINC DATA SEQUENCE EELGPLPPGW EIRNTATGRV YFVDHNNRTT QFTDPRLSAN 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 244 G HA2 0.000 nan 3.960 nan 0.000 0.244 244 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 244 G C 0.000 174.896 174.900 -0.007 0.000 0.946 244 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 245 P HA 0.297 4.712 4.420 -0.008 0.000 0.281 245 P C -1.437 175.861 177.300 -0.004 0.000 1.252 245 P CA -0.114 62.982 63.100 -0.006 0.000 0.778 245 P CB 0.457 32.154 31.700 -0.006 0.000 0.895 246 L N 1.607 122.828 121.223 -0.004 0.000 2.466 246 L HA 0.253 4.593 4.340 -0.001 0.000 0.258 246 L C -0.303 176.567 176.870 0.000 0.000 0.973 246 L CA -0.269 54.571 54.840 -0.001 0.000 0.826 246 L CB 2.324 44.382 42.059 -0.002 0.000 1.372 246 L HN 0.071 8.298 8.230 -0.005 0.000 0.409 247 G N 0.909 109.711 108.800 0.002 0.000 2.659 247 G HA2 0.312 4.275 3.960 0.006 0.000 0.296 247 G HA3 0.312 4.275 3.960 0.005 0.000 0.296 247 G C -1.871 173.033 174.900 0.007 0.000 1.369 247 G CA 0.576 45.679 45.100 0.005 0.000 0.937 247 G HN 0.116 8.407 8.290 0.002 0.000 0.485 248 G N -0.074 108.732 108.800 0.009 0.000 3.768 248 G HA2 -0.141 3.824 3.960 0.009 0.000 0.109 248 G HA3 -0.141 3.824 3.960 0.010 0.000 0.109 248 G C -1.526 173.381 174.900 0.013 0.000 1.126 248 G CA 0.396 45.502 45.100 0.010 0.000 1.143 248 G HN 0.198 8.495 8.290 0.010 0.000 0.407 249 S N 2.203 117.912 115.700 0.015 0.000 2.519 249 S HA 0.648 5.130 4.470 0.019 0.000 0.309 249 S C -2.748 171.866 174.600 0.024 0.000 1.100 249 S CA -1.720 56.491 58.200 0.019 0.000 1.059 249 S CB 2.281 65.493 63.200 0.020 0.000 1.008 249 S HN 0.155 8.474 8.310 0.014 0.000 0.478 250 P HA 0.202 4.642 4.420 0.034 0.000 0.271 250 P C -1.540 175.786 177.300 0.044 0.000 1.218 250 P CA -1.203 61.919 63.100 0.037 0.000 0.780 250 P CB -0.301 31.424 31.700 0.043 0.000 0.901 251 P HA 0.040 4.494 4.420 0.056 0.000 0.243 251 P C -1.174 176.179 177.300 0.089 0.000 1.668 251 P CA -0.744 62.389 63.100 0.056 0.000 0.898 251 P CB 0.038 31.755 31.700 0.030 0.000 1.637 252 D N -2.979 117.474 120.400 0.088 0.000 2.746 252 D HA -0.282 4.404 4.640 0.077 0.000 0.241 252 D C -1.342 175.058 176.300 0.167 0.000 1.140 252 D CA 1.354 55.416 54.000 0.104 0.000 0.707 252 D CB -0.424 40.436 40.800 0.099 0.000 1.034 252 D HN -0.424 7.865 8.370 0.069 0.122 0.423 253 L N -6.978 114.343 121.223 0.163 0.000 2.465 253 L HA 0.603 5.109 4.340 0.275 0.000 0.257 253 L C -2.393 174.576 176.870 0.165 0.000 0.988 253 L CA -3.033 51.951 54.840 0.239 0.000 0.827 253 L CB 2.303 44.553 42.059 0.318 0.000 1.397 253 L HN -0.751 7.551 8.230 0.121 0.000 0.410 254 P HA 0.024 4.501 4.420 0.095 0.000 0.296 254 P C -0.697 176.730 177.300 0.212 0.000 1.295 254 P CA -0.489 62.691 63.100 0.133 0.000 0.754 254 P CB 0.662 32.397 31.700 0.057 0.000 1.311 255 E N -1.516 118.818 120.200 0.225 0.000 2.266 255 E HA -0.016 4.425 4.350 0.152 0.000 0.277 255 E C 0.910 177.677 176.600 0.278 0.000 1.018 255 E CA 0.479 56.998 56.400 0.198 0.000 0.840 255 E CB 0.808 30.585 29.700 0.129 0.000 1.082 255 E HN 0.107 8.588 8.360 0.201 0.000 0.395 256 G N 3.562 112.421 108.800 0.099 0.000 2.253 256 G HA2 -0.376 3.434 3.960 -0.249 0.000 0.251 256 G HA3 -0.376 3.502 3.960 -0.136 0.000 0.251 256 G C -1.080 173.606 174.900 -0.356 0.000 0.998 256 G CA 0.515 45.515 45.100 -0.167 0.000 0.621 256 G HN 0.551 8.878 8.290 0.061 0.000 0.524 257 Y N -1.302 119.044 120.300 0.075 0.000 2.519 257 Y HA 0.396 5.178 4.550 0.166 -0.132 0.324 257 Y C -0.878 175.063 175.900 0.068 0.000 1.214 257 Y CA -0.780 57.419 58.100 0.166 0.000 1.260 257 Y CB 2.570 41.229 38.460 0.332 0.000 1.311 257 Y HN -0.945 7.508 8.280 0.449 0.096 0.505 258 E N -1.927 118.389 120.200 0.194 0.000 2.335 258 E HA 0.390 4.753 4.350 0.023 0.000 0.280 258 E C -1.750 174.755 176.600 -0.160 0.000 0.918 258 E CA -0.743 55.661 56.400 0.007 0.000 0.765 258 E CB 4.281 33.951 29.700 -0.049 0.000 1.218 258 E HN 0.574 9.102 8.360 0.279 0.000 0.425 259 Q N 3.777 123.404 119.800 -0.287 0.000 2.327 259 Q HA 0.408 4.434 4.340 -0.802 -0.167 0.254 259 Q C 0.256 175.970 176.000 -0.478 0.000 0.952 259 Q CA 0.969 56.444 55.803 -0.548 0.000 0.884 259 Q CB 1.268 29.697 28.738 -0.515 0.000 1.224 259 Q HN 0.417 8.574 8.270 -0.188 0.000 0.422 260 R N 3.095 123.159 120.500 -0.726 0.000 2.831 260 R HA 0.493 4.620 4.340 -0.356 0.000 0.266 260 R C -1.888 174.130 176.300 -0.471 0.000 1.051 260 R CA -1.121 54.587 56.100 -0.653 0.000 0.943 260 R CB 4.930 34.720 30.300 -0.850 0.000 1.228 260 R HN 0.684 8.399 8.270 -0.926 0.000 0.467 261 T N -0.843 113.671 114.554 -0.068 0.000 2.861 261 T HA 0.719 5.361 4.350 0.204 -0.169 0.287 261 T C 0.011 174.870 174.700 0.264 0.000 1.003 261 T CA -1.751 60.434 62.100 0.142 0.000 0.977 261 T CB 2.559 71.457 68.868 0.051 0.000 0.996 261 T HN 0.010 8.223 8.240 -0.046 0.000 0.448 262 T N 0.249 114.942 114.554 0.231 0.000 2.882 262 T HA 0.237 4.636 4.350 0.082 0.000 0.287 262 T C 1.453 176.188 174.700 0.058 0.000 1.014 262 T CA -0.673 61.480 62.100 0.089 0.000 1.049 262 T CB 2.709 71.570 68.868 -0.012 0.000 1.001 262 T HN 0.427 8.744 8.240 0.243 0.069 0.525 263 Q N 3.673 123.488 119.800 0.026 0.000 2.160 263 Q HA -0.441 3.910 4.340 0.020 0.000 0.219 263 Q C 1.253 177.267 176.000 0.024 0.000 1.051 263 Q CA 2.890 58.704 55.803 0.019 0.000 0.929 263 Q CB -1.299 27.441 28.738 0.004 0.000 1.059 263 Q HN 0.552 8.827 8.270 0.008 0.000 0.428 264 Q N -0.529 119.287 119.800 0.026 0.000 2.322 264 Q HA 0.034 4.388 4.340 0.023 0.000 0.203 264 Q C 0.219 176.244 176.000 0.041 0.000 0.923 264 Q CA -0.604 55.215 55.803 0.028 0.000 0.949 264 Q CB 0.558 29.310 28.738 0.023 0.000 1.039 264 Q HN 0.023 8.308 8.270 0.022 -0.001 0.496 265 G N -0.970 107.861 108.800 0.053 0.000 2.207 265 G HA2 -0.361 3.632 3.960 0.056 0.000 0.216 265 G HA3 -0.361 3.629 3.960 0.050 0.000 0.216 265 G C -2.134 172.821 174.900 0.091 0.000 1.053 265 G CA -0.242 44.895 45.100 0.061 0.000 0.764 265 G HN 0.637 8.752 8.290 0.054 0.207 0.495 266 Q N 0.419 120.293 119.800 0.124 0.000 2.349 266 Q HA 0.436 4.881 4.340 0.175 0.000 0.254 266 Q C 0.414 176.583 176.000 0.281 0.000 0.980 266 Q CA -1.357 54.562 55.803 0.193 0.000 0.924 266 Q CB 1.576 30.428 28.738 0.190 0.000 1.209 266 Q HN -0.741 7.650 8.270 0.111 -0.055 0.445 267 V N 9.809 129.887 119.914 0.273 0.000 2.655 267 V HA 0.295 4.716 4.120 0.095 -0.244 0.300 267 V C -0.719 175.611 176.094 0.393 0.000 1.044 267 V CA 1.461 63.897 62.300 0.228 0.000 1.095 267 V CB 0.436 32.369 31.823 0.183 0.000 0.952 267 V HN 0.034 8.373 8.190 0.248 0.000 0.485 268 Y N 1.449 121.739 120.300 -0.017 0.000 2.705 268 Y HA 0.374 5.060 4.550 0.226 0.000 0.332 268 Y C -3.230 172.589 175.900 -0.136 0.000 1.221 268 Y CA -2.592 55.458 58.100 -0.083 0.000 1.059 268 Y CB 1.480 39.632 38.460 -0.513 0.000 1.298 268 Y HN 0.603 8.721 8.280 -0.271 0.000 0.459 269 F N -0.950 119.053 119.950 0.089 0.000 2.402 269 F HA 0.357 4.877 4.527 -0.012 0.000 0.355 269 F C -1.728 174.194 175.800 0.204 0.000 1.123 269 F CA -0.831 57.229 58.000 0.101 0.000 1.021 269 F CB 1.904 41.017 39.000 0.188 0.000 1.160 269 F HN -0.080 8.550 8.300 0.549 0.000 0.451 270 L N 1.941 123.289 121.223 0.209 0.000 2.342 270 L HA 0.800 5.509 4.340 0.319 -0.178 0.271 270 L C -1.893 175.111 176.870 0.223 0.000 1.008 270 L CA -1.954 53.027 54.840 0.234 0.000 0.818 270 L CB 4.212 46.340 42.059 0.114 0.000 1.296 270 L HN 0.803 9.035 8.230 0.003 0.000 0.427 271 H N 6.093 125.156 119.070 -0.012 0.000 2.818 271 H HA 0.329 4.799 4.556 -0.379 -0.141 0.269 271 H C 0.235 175.489 175.328 -0.123 0.000 1.277 271 H CA -0.975 54.935 56.048 -0.231 0.000 1.290 271 H CB 0.187 29.750 29.762 -0.332 0.000 1.479 271 H HN 0.684 8.962 8.280 0.220 0.134 0.507 272 T N 6.242 120.685 114.554 -0.186 0.000 2.802 272 T HA -0.487 3.822 4.350 -0.069 0.000 0.269 272 T C 1.009 175.619 174.700 -0.151 0.000 1.062 272 T CA 3.141 65.160 62.100 -0.136 0.000 1.133 272 T CB 0.132 68.920 68.868 -0.133 0.000 0.852 272 T HN 0.267 8.388 8.240 -0.199 0.000 0.485 273 Q N 0.746 120.378 119.800 -0.279 0.000 1.993 273 Q HA -0.174 4.080 4.340 -0.143 0.000 0.202 273 Q C 1.541 177.510 176.000 -0.052 0.000 0.984 273 Q CA 2.456 58.148 55.803 -0.185 0.000 0.837 273 Q CB 0.473 29.044 28.738 -0.277 0.000 0.902 273 Q HN 0.113 8.032 8.270 -0.518 0.040 0.423 274 T N -6.186 108.383 114.554 0.026 0.000 3.214 274 T HA 0.156 4.520 4.350 0.024 0.000 0.264 274 T C 1.107 175.834 174.700 0.044 0.000 1.012 274 T CA -0.600 61.530 62.100 0.050 0.000 0.901 274 T CB 0.841 69.759 68.868 0.083 0.000 1.070 274 T HN -0.345 7.938 8.240 0.071 0.000 0.561 275 G N 2.661 111.480 108.800 0.031 0.000 2.361 275 G HA2 -0.442 3.547 3.960 0.037 0.000 0.294 275 G HA3 -0.442 3.534 3.960 0.027 0.000 0.294 275 G C -0.569 174.370 174.900 0.065 0.000 1.004 275 G CA 1.282 46.406 45.100 0.040 0.000 0.870 275 G HN -0.110 8.004 8.290 0.004 0.178 0.510 276 V N -0.619 119.352 119.914 0.096 0.000 3.003 276 V HA -0.023 4.134 4.120 0.062 0.000 0.305 276 V C -0.988 175.190 176.094 0.141 0.000 1.078 276 V CA 0.597 62.954 62.300 0.095 0.000 1.083 276 V CB 1.840 33.705 31.823 0.070 0.000 1.039 276 V HN -0.887 7.346 8.190 0.119 0.028 0.481 277 S N 3.060 118.825 115.700 0.109 0.000 2.647 277 S HA 0.480 5.245 4.470 0.248 -0.146 0.300 277 S C -0.924 173.725 174.600 0.083 0.000 1.129 277 S CA -1.588 56.685 58.200 0.121 0.000 1.029 277 S CB 1.852 65.039 63.200 -0.022 0.000 1.007 277 S HN -0.102 8.249 8.310 0.068 0.000 0.484 278 T N 4.060 118.717 114.554 0.172 0.000 2.896 278 T HA 0.433 4.852 4.350 0.115 0.000 0.297 278 T C -1.377 173.469 174.700 0.243 0.000 1.108 278 T CA -1.582 60.630 62.100 0.187 0.000 1.004 278 T CB 1.725 70.745 68.868 0.253 0.000 1.159 278 T HN 0.590 9.002 8.240 0.287 0.000 0.499 279 W N 2.199 123.704 121.300 0.342 0.000 2.576 279 W HA -0.033 4.850 4.660 0.371 0.000 0.275 279 W C -0.290 176.429 176.519 0.333 0.000 1.241 279 W CA 0.259 57.814 57.345 0.350 0.000 1.328 279 W CB 0.969 30.574 29.460 0.242 0.000 1.092 279 W HN 0.235 8.726 8.180 0.519 0.000 0.586 280 H N -2.014 117.286 119.070 0.383 0.000 2.582 280 H HA 0.031 4.669 4.556 0.137 0.000 0.345 280 H C -0.728 174.467 175.328 -0.221 0.000 1.104 280 H CA 0.165 56.276 56.048 0.105 0.000 1.390 280 H CB 1.130 30.925 29.762 0.056 0.000 1.461 280 H HN -0.855 7.879 8.280 0.757 0.000 0.551 281 D N 3.274 123.453 120.400 -0.368 0.000 2.249 281 D HA 0.251 4.160 4.640 -1.217 0.000 0.246 281 D C -1.200 174.835 176.300 -0.441 0.000 1.114 281 D CA -3.272 50.246 54.000 -0.804 0.000 0.854 281 D CB 1.978 42.232 40.800 -0.910 0.000 1.132 281 D HN 0.139 8.366 8.370 -0.237 0.000 0.461 282 P HA -0.167 4.101 4.420 -0.254 0.000 0.213 282 P C 0.247 177.428 177.300 -0.198 0.000 1.170 282 P CA 1.458 64.347 63.100 -0.352 0.000 0.898 282 P CB 0.853 32.235 31.700 -0.530 0.000 0.787 283 R N -3.808 116.588 120.500 -0.174 0.000 2.133 283 R HA -0.248 4.059 4.340 -0.054 0.000 0.247 283 R C 0.184 176.435 176.300 -0.081 0.000 1.151 283 R CA 1.518 57.567 56.100 -0.085 0.000 0.971 283 R CB 0.395 30.669 30.300 -0.043 0.000 0.866 283 R HN -0.349 7.882 8.270 -0.219 -0.092 0.447 284 V N -3.890 115.956 119.914 -0.114 0.000 2.644 284 V HA 0.289 4.369 4.120 -0.067 0.000 0.295 284 V C -2.400 173.650 176.094 -0.074 0.000 1.053 284 V CA -3.483 58.763 62.300 -0.089 0.000 0.987 284 V CB 0.336 32.098 31.823 -0.102 0.000 1.006 284 V HN -0.735 7.340 8.190 -0.166 0.016 0.472 285 P HA 0.084 4.486 4.420 -0.030 0.000 0.270 285 P C -0.722 176.573 177.300 -0.008 0.000 1.227 285 P CA -0.335 62.746 63.100 -0.031 0.000 0.788 285 P CB 1.122 32.806 31.700 -0.027 0.000 0.926 286 R N -0.075 120.431 120.500 0.011 0.000 2.052 286 R HA -0.280 4.150 4.340 0.151 0.000 0.226 286 R C 1.711 178.053 176.300 0.069 0.000 1.145 286 R CA 3.007 59.147 56.100 0.066 0.000 0.952 286 R CB -0.405 29.902 30.300 0.013 0.000 0.847 286 R HN 0.181 8.448 8.270 -0.004 0.000 0.431 287 D N -2.353 118.062 120.400 0.025 0.000 2.116 287 D HA -0.211 4.446 4.640 0.028 0.000 0.193 287 D C 0.842 177.138 176.300 -0.005 0.000 0.998 287 D CA 2.617 56.626 54.000 0.014 0.000 0.836 287 D CB -0.078 40.723 40.800 0.001 0.000 0.951 287 D HN 0.070 8.447 8.370 0.012 0.000 0.449 288 L N -5.067 116.145 121.223 -0.020 0.000 2.353 288 L HA 0.356 4.669 4.340 -0.046 0.000 0.269 288 L C -0.796 176.033 176.870 -0.068 0.000 1.085 288 L CA -0.028 54.787 54.840 -0.042 0.000 0.938 288 L CB -0.338 41.699 42.059 -0.037 0.000 1.312 288 L HN -0.497 7.724 8.230 -0.015 0.000 0.429 289 S N 3.767 119.399 115.700 -0.113 0.000 2.748 289 S HA 0.020 4.397 4.470 -0.155 0.000 0.241 289 S C 0.591 175.045 174.600 -0.243 0.000 1.064 289 S CA 0.574 58.653 58.200 -0.201 0.000 0.892 289 S CB 1.451 64.461 63.200 -0.316 0.000 0.810 289 S HN -0.183 8.061 8.310 -0.110 0.000 0.555 290 N N 2.724 121.259 118.700 -0.275 0.000 2.719 290 N HA 0.017 4.631 4.740 -0.209 0.000 0.243 290 N C -1.242 174.226 175.510 -0.069 0.000 1.104 290 N CA 0.189 53.106 53.050 -0.223 0.000 0.981 290 N CB -0.219 38.096 38.487 -0.287 0.000 1.290 290 N HN -0.105 8.120 8.380 -0.258 0.000 0.513 291 I N 0.221 120.797 120.570 0.011 0.000 2.566 291 I HA -0.001 4.164 4.170 -0.009 0.000 0.303 291 I C -0.442 175.724 176.117 0.082 0.000 0.983 291 I CA -2.492 58.820 61.300 0.019 0.000 1.235 291 I CB 1.477 39.467 38.000 -0.016 0.000 1.386 291 I HN -0.624 7.611 8.210 0.042 0.000 0.494 292 N N 3.979 122.701 118.700 0.038 0.000 2.767 292 N HA 0.120 4.928 4.740 0.114 0.000 0.238 292 N C 1.283 176.797 175.510 0.008 0.000 1.083 292 N CA -0.795 52.285 53.050 0.049 0.000 0.964 292 N CB -0.667 37.831 38.487 0.019 0.000 1.252 292 N HN 0.303 8.688 8.380 0.008 0.000 0.512 293 C N 3.490 122.781 119.300 -0.014 0.000 2.395 293 C HA -0.530 3.869 4.460 -0.101 0.000 0.287 293 C C 1.121 176.069 174.990 -0.071 0.000 1.281 293 C CA 3.432 62.393 59.018 -0.094 0.000 1.818 293 C CB -0.334 27.281 27.740 -0.209 0.000 1.990 293 C HN -0.124 8.317 8.230 0.034 -0.190 0.516 294 E N 0.424 120.602 120.200 -0.036 0.000 2.284 294 E HA -0.374 3.952 4.350 -0.040 0.000 0.200 294 E C 0.890 177.470 176.600 -0.033 0.000 1.008 294 E CA 3.079 59.461 56.400 -0.031 0.000 0.829 294 E CB -0.552 29.141 29.700 -0.012 0.000 0.744 294 E HN 0.333 8.635 8.360 -0.011 0.052 0.491 295 E N -2.512 117.668 120.200 -0.033 0.000 2.340 295 E HA -0.089 4.245 4.350 -0.027 0.000 0.194 295 E C 1.000 177.576 176.600 -0.040 0.000 0.996 295 E CA 1.363 57.745 56.400 -0.031 0.000 0.869 295 E CB 0.388 30.072 29.700 -0.026 0.000 0.835 295 E HN -0.187 7.997 8.360 -0.032 0.157 0.493 296 L N -2.902 118.288 121.223 -0.054 0.000 2.357 296 L HA 0.242 4.551 4.340 -0.052 0.000 0.211 296 L C 0.605 177.433 176.870 -0.070 0.000 1.075 296 L CA 0.501 55.303 54.840 -0.063 0.000 0.830 296 L CB 1.522 43.535 42.059 -0.078 0.000 0.996 296 L HN -0.324 7.727 8.230 -0.059 0.144 0.467 297 G N -4.053 104.699 108.800 -0.080 0.000 2.384 297 G HA2 0.061 3.983 3.960 -0.063 0.000 0.300 297 G HA3 0.061 3.967 3.960 -0.090 0.000 0.300 297 G C -3.209 171.632 174.900 -0.098 0.000 1.582 297 G CA -0.209 44.842 45.100 -0.082 0.000 0.875 297 G HN -0.098 8.025 8.290 -0.081 0.119 0.628 298 P HA -0.069 4.313 4.420 -0.063 0.000 0.269 298 P C -0.792 176.432 177.300 -0.127 0.000 1.211 298 P CA -0.169 62.884 63.100 -0.078 0.000 0.781 298 P CB 0.883 32.552 31.700 -0.051 0.000 0.877 299 L N 0.562 121.712 121.223 -0.121 0.000 2.453 299 L HA 0.022 4.157 4.340 -0.341 0.000 0.272 299 L C -1.291 175.480 176.870 -0.164 0.000 1.182 299 L CA -1.313 53.407 54.840 -0.199 0.000 0.858 299 L CB -0.082 41.925 42.059 -0.086 0.000 1.120 299 L HN 0.103 8.290 8.230 -0.072 0.000 0.474 300 P HA 0.274 4.657 4.420 -0.061 0.000 0.277 300 P C -2.022 175.378 177.300 0.167 0.000 1.271 300 P CA -1.843 61.191 63.100 -0.111 0.000 0.795 300 P CB -0.973 30.602 31.700 -0.207 0.000 1.101 301 P HA -0.248 4.278 4.420 0.177 0.000 0.266 301 P C -0.476 177.041 177.300 0.361 0.000 1.193 301 P CA 0.595 63.831 63.100 0.226 0.000 0.770 301 P CB 0.401 32.188 31.700 0.145 0.000 0.836 302 G N 0.140 109.067 108.800 0.211 0.000 2.367 302 G HA2 -0.309 3.714 3.960 0.104 0.000 0.295 302 G HA3 -0.309 3.632 3.960 -0.033 0.000 0.295 302 G C -1.997 172.755 174.900 -0.246 0.000 1.019 302 G CA 0.351 45.474 45.100 0.040 0.000 1.224 302 G HN 0.360 8.757 8.290 0.179 0.000 0.510 303 W N -2.114 119.136 121.300 -0.084 0.000 3.146 303 W HA 0.389 5.116 4.660 -0.206 -0.191 0.319 303 W C -1.676 174.798 176.519 -0.074 0.000 1.258 303 W CA -1.335 55.939 57.345 -0.118 0.000 1.189 303 W CB 3.456 32.884 29.460 -0.053 0.000 1.412 303 W HN -0.593 7.707 8.180 0.200 0.000 0.567 304 E N 0.648 120.969 120.200 0.201 0.000 2.304 304 E HA 0.266 4.697 4.350 0.135 0.000 0.277 304 E C -1.335 175.327 176.600 0.103 0.000 0.898 304 E CA -1.054 55.420 56.400 0.124 0.000 0.764 304 E CB 3.784 33.526 29.700 0.071 0.000 1.216 304 E HN -0.224 8.377 8.360 0.270 -0.079 0.419 305 I N 3.425 124.028 120.570 0.056 0.000 2.396 305 I HA 0.419 4.742 4.170 -0.036 -0.174 0.292 305 I C 0.185 176.149 176.117 -0.255 0.000 0.999 305 I CA -0.923 60.349 61.300 -0.046 0.000 1.310 305 I CB 0.022 38.047 38.000 0.043 0.000 1.404 305 I HN 0.444 8.692 8.210 0.064 0.000 0.496 306 R N 4.515 124.665 120.500 -0.583 0.000 2.810 306 R HA 0.432 4.601 4.340 -0.285 0.000 0.266 306 R C -2.187 173.840 176.300 -0.455 0.000 1.061 306 R CA -2.109 53.634 56.100 -0.595 0.000 0.943 306 R CB 4.715 34.514 30.300 -0.835 0.000 1.237 306 R HN -0.083 7.735 8.270 -0.754 0.000 0.459 307 N N 0.228 118.893 118.700 -0.057 0.000 2.284 307 N HA 0.400 5.203 4.740 0.105 0.000 0.300 307 N C -1.014 174.671 175.510 0.291 0.000 1.047 307 N CA -0.692 52.429 53.050 0.119 0.000 0.821 307 N CB 2.523 41.032 38.487 0.037 0.000 1.337 307 N HN 0.127 8.498 8.380 -0.016 0.000 0.482 308 T N -1.198 113.484 114.554 0.213 0.000 2.874 308 T HA 0.144 4.512 4.350 0.030 0.000 0.281 308 T C 1.640 176.348 174.700 0.014 0.000 0.994 308 T CA -2.106 60.018 62.100 0.040 0.000 1.015 308 T CB 1.260 70.064 68.868 -0.105 0.000 1.028 308 T HN 0.166 8.421 8.240 0.185 0.096 0.523 309 A N 4.258 127.064 122.820 -0.023 0.000 1.940 309 A HA -0.266 4.054 4.320 -0.001 0.000 0.221 309 A C 1.108 178.685 177.584 -0.011 0.000 1.190 309 A CA 2.954 54.982 52.037 -0.015 0.000 0.647 309 A CB -0.880 18.102 19.000 -0.030 0.000 0.821 309 A HN 0.429 8.547 8.150 -0.054 0.000 0.457 310 T N -3.489 111.054 114.554 -0.019 0.000 3.113 310 T HA -0.147 4.198 4.350 -0.008 0.000 0.263 310 T C 1.211 175.912 174.700 0.001 0.000 1.143 310 T CA -0.209 61.886 62.100 -0.010 0.000 1.090 310 T CB -0.077 68.783 68.868 -0.014 0.000 0.922 310 T HN -0.297 7.907 8.240 -0.036 0.015 0.521 311 G N 1.624 110.429 108.800 0.009 0.000 2.131 311 G HA2 -0.316 3.673 3.960 0.019 0.000 0.223 311 G HA3 -0.316 3.648 3.960 0.007 0.000 0.223 311 G C -0.831 174.079 174.900 0.017 0.000 0.990 311 G CA -0.032 45.077 45.100 0.014 0.000 0.671 311 G HN 0.246 8.309 8.290 0.010 0.233 0.521 312 R N 0.395 120.913 120.500 0.030 0.000 2.204 312 R HA 0.229 4.575 4.340 0.009 0.000 0.341 312 R C -0.279 176.072 176.300 0.085 0.000 1.035 312 R CA -1.279 54.846 56.100 0.042 0.000 0.887 312 R CB 0.665 31.011 30.300 0.077 0.000 1.114 312 R HN -0.510 7.739 8.270 0.026 0.036 0.473 313 V N 3.371 123.288 119.914 0.006 0.000 2.843 313 V HA 0.263 4.493 4.120 0.015 -0.102 0.305 313 V C -1.239 174.743 176.094 -0.186 0.000 1.065 313 V CA 0.368 62.625 62.300 -0.070 0.000 1.116 313 V CB 0.919 32.646 31.823 -0.160 0.000 0.968 313 V HN 0.154 8.328 8.190 -0.026 0.000 0.487 314 Y N -1.396 118.573 120.300 -0.552 0.000 3.175 314 Y HA 0.504 4.318 4.550 -1.227 0.000 0.294 314 Y C -2.100 173.054 175.900 -1.244 0.000 1.750 314 Y CA -3.022 54.548 58.100 -0.882 0.000 1.054 314 Y CB 1.777 40.086 38.460 -0.251 0.000 1.465 314 Y HN 0.342 8.157 8.280 -0.583 0.115 0.535 315 F N -6.012 114.093 119.950 0.259 0.000 2.654 315 F HA 0.775 5.558 4.527 -0.003 -0.259 0.308 315 F C -1.170 174.779 175.800 0.248 0.000 1.108 315 F CA -1.406 56.728 58.000 0.222 0.000 0.957 315 F CB 4.220 43.513 39.000 0.487 0.000 1.309 315 F HN -0.350 8.102 8.300 0.253 0.000 0.446 316 V N 2.138 122.193 119.914 0.236 0.000 2.349 316 V HA 0.418 4.664 4.120 0.008 -0.121 0.284 316 V C -1.163 174.607 176.094 -0.540 0.000 1.014 316 V CA -1.061 61.198 62.300 -0.068 0.000 0.826 316 V CB 1.728 33.527 31.823 -0.039 0.000 1.009 316 V HN 0.753 9.058 8.190 0.252 0.036 0.431 317 D N 7.788 127.693 120.400 -0.824 0.000 2.313 317 D HA 0.337 4.219 4.640 -1.576 -0.188 0.239 317 D C 0.088 175.967 176.300 -0.701 0.000 1.142 317 D CA -1.630 51.586 54.000 -1.306 0.000 0.847 317 D CB 1.303 41.030 40.800 -1.789 0.000 1.082 317 D HN 0.039 8.069 8.370 -0.568 0.000 0.480 318 H N 2.767 121.625 119.070 -0.353 0.000 2.538 318 H HA 0.077 4.544 4.556 -0.148 0.000 0.286 318 H C -0.265 174.975 175.328 -0.147 0.000 1.035 318 H CA -0.090 55.852 56.048 -0.177 0.000 1.169 318 H CB -1.066 28.638 29.762 -0.097 0.000 1.417 318 H HN 0.462 8.192 8.280 -0.681 0.141 0.567 319 N N -0.425 118.197 118.700 -0.130 0.000 2.258 319 N HA -0.089 4.641 4.740 -0.016 0.000 0.183 319 N C 0.614 176.092 175.510 -0.053 0.000 1.029 319 N CA 2.275 55.285 53.050 -0.066 0.000 0.857 319 N CB 0.549 38.998 38.487 -0.064 0.000 1.008 319 N HN 0.074 8.175 8.380 -0.308 0.094 0.433 320 N N -0.028 118.616 118.700 -0.094 0.000 2.230 320 N HA -0.005 4.713 4.740 -0.037 0.000 0.202 320 N C -1.700 173.779 175.510 -0.051 0.000 1.119 320 N CA -0.719 52.294 53.050 -0.062 0.000 0.851 320 N CB 0.684 39.133 38.487 -0.064 0.000 0.990 320 N HN -0.458 7.821 8.380 -0.168 0.000 0.497 321 R N -4.569 115.903 120.500 -0.046 0.000 2.974 321 R HA -0.361 4.082 4.340 0.052 -0.072 0.258 321 R C -1.908 174.388 176.300 -0.007 0.000 0.892 321 R CA 0.785 56.887 56.100 0.004 0.000 0.664 321 R CB -3.207 27.104 30.300 0.019 0.000 1.478 321 R HN -0.242 7.891 8.270 -0.061 0.101 0.498 322 T N -5.352 109.177 114.554 -0.042 0.000 2.711 322 T HA 0.673 5.157 4.350 0.031 -0.117 0.302 322 T C -1.638 173.061 174.700 -0.001 0.000 1.373 322 T CA -1.722 60.373 62.100 -0.007 0.000 1.000 322 T CB 3.364 72.227 68.868 -0.008 0.000 1.483 322 T HN -0.169 8.007 8.240 -0.107 0.000 0.499 323 T N -1.226 113.380 114.554 0.087 0.000 2.797 323 T HA 0.490 5.052 4.350 0.162 -0.115 0.279 323 T C -0.442 174.415 174.700 0.262 0.000 0.991 323 T CA -1.591 60.611 62.100 0.170 0.000 0.979 323 T CB 1.770 70.734 68.868 0.160 0.000 0.943 323 T HN 0.183 8.484 8.240 0.102 0.000 0.444 324 Q N 4.948 124.989 119.800 0.402 0.000 2.240 324 Q HA 0.382 5.016 4.340 0.490 0.000 0.260 324 Q C -0.789 175.595 176.000 0.640 0.000 1.018 324 Q CA -1.197 54.946 55.803 0.567 0.000 0.898 324 Q CB 3.469 32.660 28.738 0.755 0.000 1.301 324 Q HN 0.990 9.405 8.270 0.435 0.116 0.469 325 F N 0.839 121.054 119.950 0.442 0.000 2.537 325 F HA 0.171 4.743 4.527 0.074 0.000 0.275 325 F C -0.250 175.795 175.800 0.409 0.000 0.947 325 F CA 0.935 59.083 58.000 0.246 0.000 1.238 325 F CB 1.572 40.650 39.000 0.130 0.000 1.071 325 F HN 0.358 9.116 8.300 0.763 0.000 0.749 326 T N 1.008 115.866 114.554 0.506 0.000 2.909 326 T HA -0.011 4.424 4.350 0.141 0.000 0.289 326 T C -0.218 174.677 174.700 0.324 0.000 1.005 326 T CA 0.361 62.640 62.100 0.299 0.000 1.084 326 T CB 0.979 69.946 68.868 0.166 0.000 0.975 326 T HN -0.587 8.036 8.240 0.639 0.000 0.509 327 D N 4.327 124.721 120.400 -0.010 0.000 2.368 327 D HA 0.103 3.737 4.640 -1.677 0.000 0.240 327 D C 0.074 176.089 176.300 -0.475 0.000 1.169 327 D CA -0.259 53.343 54.000 -0.664 0.000 0.906 327 D CB 0.973 41.465 40.800 -0.513 0.000 1.187 327 D HN 0.223 8.619 8.370 0.043 0.000 0.435 328 P HA -0.037 4.216 4.420 -0.278 0.000 0.221 328 P C -0.277 176.824 177.300 -0.331 0.000 1.150 328 P CA 1.746 64.504 63.100 -0.570 0.000 0.800 328 P CB 0.332 31.353 31.700 -1.131 0.000 0.787 329 R N -5.260 115.031 120.500 -0.348 0.000 2.206 329 R HA -0.019 4.216 4.340 -0.174 0.000 0.198 329 R C 0.545 176.754 176.300 -0.152 0.000 0.986 329 R CA 0.939 56.908 56.100 -0.218 0.000 1.029 329 R CB -0.941 29.228 30.300 -0.220 0.000 0.966 329 R HN -0.096 7.864 8.270 -0.456 0.036 0.487 330 L N 0.290 121.414 121.223 -0.164 0.000 1.944 330 L HA -0.266 4.014 4.340 -0.099 0.000 0.218 330 L C 1.414 178.242 176.870 -0.071 0.000 1.075 330 L CA 2.479 57.255 54.840 -0.107 0.000 0.767 330 L CB -0.687 41.313 42.059 -0.099 0.000 0.890 330 L HN -0.439 7.563 8.230 -0.230 0.090 0.434 331 S N -2.386 113.285 115.700 -0.049 0.000 2.402 331 S HA -0.250 4.202 4.470 -0.030 0.000 0.233 331 S C -0.198 174.393 174.600 -0.014 0.000 1.030 331 S CA 2.295 60.486 58.200 -0.016 0.000 1.003 331 S CB 0.219 63.445 63.200 0.044 0.000 0.813 331 S HN -0.426 7.854 8.310 -0.050 0.000 0.477 332 A N -0.566 122.236 122.820 -0.031 0.000 2.621 332 A HA 0.070 4.383 4.320 -0.011 0.000 0.329 332 A C -1.848 175.711 177.584 -0.041 0.000 1.458 332 A CA -0.535 51.485 52.037 -0.028 0.000 1.052 332 A CB -0.890 18.090 19.000 -0.032 0.000 1.142 332 A HN -0.196 7.806 8.150 -0.051 0.117 0.523 333 N N 0.000 118.681 118.700 -0.031 0.000 1.763 333 N HA 0.000 4.717 4.740 -0.039 0.000 0.220 333 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 333 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 333 N HN 0.000 8.367 8.380 -0.022 0.000 0.667