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 2jzb_1_A DATA FIRST_RESID 249 DATA SEQUENCE FDPILLRPVD DLELTVRSAN CLKAEAIHYI GDLVQRTEVE LLKTPNLGKK DATA SEQUENCE SLTEIKDVLA SRGLSLGMRL ENWPPASIAD E 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 249 F HA 0.000 4.465 4.527 -0.103 0.000 0.279 249 F C 0.000 175.778 175.800 -0.036 0.000 0.967 249 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 249 F CB 0.000 38.904 39.000 -0.161 0.000 1.145 250 D N 5.250 125.605 120.400 -0.075 0.000 2.520 250 D HA 0.035 4.558 4.640 -0.195 0.000 0.243 250 D C 0.527 176.816 176.300 -0.018 0.000 1.160 250 D CA -1.014 52.932 54.000 -0.090 0.000 0.877 250 D CB 0.267 41.082 40.800 0.025 0.000 1.150 250 D HN -0.118 8.263 8.370 0.019 0.000 0.494 251 P HA -0.157 4.355 4.420 0.153 0.000 0.220 251 P C 1.259 178.586 177.300 0.045 0.000 1.148 251 P CA 1.935 65.036 63.100 0.002 0.000 0.803 251 P CB 0.439 32.094 31.700 -0.075 0.000 0.782 252 I N -4.160 116.421 120.570 0.019 0.000 2.394 252 I HA -0.282 3.885 4.170 -0.006 0.000 0.251 252 I C 0.190 176.330 176.117 0.039 0.000 1.136 252 I CA 2.236 63.544 61.300 0.013 0.000 1.425 252 I CB 0.038 38.039 38.000 0.003 0.000 1.079 252 I HN -0.199 7.977 8.210 -0.006 0.030 0.425 253 L N -3.001 118.298 121.223 0.127 0.000 2.068 253 L HA -0.315 4.104 4.340 0.081 -0.030 0.204 253 L C 2.337 179.372 176.870 0.274 0.000 1.076 253 L CA 2.128 57.099 54.840 0.219 0.000 0.753 253 L CB -0.242 42.092 42.059 0.458 0.000 0.910 253 L HN -0.813 7.378 8.230 0.136 0.121 0.439 254 L N -2.362 119.088 121.223 0.377 0.000 2.083 254 L HA -0.256 4.506 4.340 0.703 0.000 0.209 254 L C 0.972 177.634 176.870 -0.347 0.000 1.083 254 L CA 1.595 56.600 54.840 0.275 0.000 0.752 254 L CB -1.002 41.250 42.059 0.322 0.000 0.899 254 L HN -0.710 7.740 8.230 0.367 0.000 0.433 255 R N -0.897 119.488 120.500 -0.190 0.000 2.640 255 R HA -0.104 4.062 4.340 -0.291 0.000 0.270 255 R C -2.063 174.004 176.300 -0.388 0.000 1.024 255 R CA -0.695 55.245 56.100 -0.267 0.000 1.085 255 R CB 0.103 30.339 30.300 -0.106 0.000 0.963 255 R HN -0.457 7.785 8.270 -0.030 0.010 0.426 256 P HA 0.277 4.797 4.420 -0.202 -0.222 0.271 256 P C 1.030 178.281 177.300 -0.082 0.000 1.220 256 P CA -0.796 62.194 63.100 -0.183 0.000 0.768 256 P CB 0.598 32.295 31.700 -0.005 0.000 0.848 257 V N 0.273 120.154 119.914 -0.055 0.000 2.511 257 V HA -0.451 3.640 4.120 -0.049 0.000 0.257 257 V C 1.669 177.755 176.094 -0.014 0.000 1.088 257 V CA 3.587 65.865 62.300 -0.036 0.000 1.098 257 V CB -0.873 30.935 31.823 -0.024 0.000 0.674 257 V HN -0.026 8.133 8.190 -0.052 0.000 0.470 258 D N -1.167 119.237 120.400 0.005 0.000 2.178 258 D HA -0.170 4.477 4.640 0.011 0.000 0.202 258 D C 0.834 177.134 176.300 0.001 0.000 0.974 258 D CA 2.399 56.407 54.000 0.013 0.000 0.841 258 D CB -0.605 40.215 40.800 0.033 0.000 0.953 258 D HN -0.029 8.305 8.370 0.019 0.047 0.478 259 D N -2.299 118.094 120.400 -0.012 0.000 2.264 259 D HA -0.102 4.535 4.640 -0.006 0.000 0.208 259 D C 0.041 176.331 176.300 -0.016 0.000 0.966 259 D CA 0.757 54.748 54.000 -0.016 0.000 0.864 259 D CB 0.741 41.521 40.800 -0.033 0.000 0.933 259 D HN 0.229 8.429 8.370 -0.021 0.158 0.499 260 L N -1.002 120.209 121.223 -0.019 0.000 2.653 260 L HA -0.258 4.071 4.340 -0.019 0.000 0.288 260 L C 0.191 177.056 176.870 -0.010 0.000 1.243 260 L CA 0.652 55.482 54.840 -0.016 0.000 0.906 260 L CB 0.378 42.428 42.059 -0.016 0.000 1.154 260 L HN -0.797 7.263 8.230 -0.023 0.157 0.498 261 E N 1.226 121.420 120.200 -0.009 0.000 2.267 261 E HA -0.291 4.056 4.350 -0.005 0.000 0.197 261 E C -0.074 176.523 176.600 -0.005 0.000 0.998 261 E CA 1.522 57.919 56.400 -0.006 0.000 0.830 261 E CB 0.258 29.955 29.700 -0.006 0.000 0.751 261 E HN 0.210 8.564 8.360 -0.011 0.000 0.491 262 L N -2.701 118.518 121.223 -0.006 0.000 2.479 262 L HA -0.134 4.204 4.340 -0.004 0.000 0.270 262 L C 0.558 177.426 176.870 -0.002 0.000 1.236 262 L CA 0.047 54.884 54.840 -0.004 0.000 0.823 262 L CB 0.215 42.270 42.059 -0.005 0.000 1.098 262 L HN -0.676 7.512 8.230 -0.007 0.038 0.500 263 T N -1.881 112.672 114.554 -0.001 0.000 2.795 263 T HA -0.182 4.169 4.350 0.001 0.000 0.314 263 T C 1.586 176.287 174.700 0.001 0.000 1.069 263 T CA -0.030 62.071 62.100 0.000 0.000 1.071 263 T CB 1.064 69.932 68.868 0.001 0.000 0.988 263 T HN -0.096 8.143 8.240 -0.002 0.000 0.543 264 V N 2.307 122.223 119.914 0.003 0.000 2.546 264 V HA -0.485 3.639 4.120 0.006 0.000 0.254 264 V C 1.428 177.525 176.094 0.004 0.000 1.076 264 V CA 4.094 66.397 62.300 0.005 0.000 1.087 264 V CB -0.334 31.494 31.823 0.008 0.000 0.674 264 V HN 0.356 8.548 8.190 0.004 0.000 0.470 265 R N -0.551 119.951 120.500 0.003 0.000 2.103 265 R HA -0.475 3.867 4.340 0.002 0.000 0.242 265 R C 1.772 178.072 176.300 0.000 0.000 1.142 265 R CA 3.651 59.752 56.100 0.002 0.000 0.960 265 R CB -0.595 29.706 30.300 0.001 0.000 0.858 265 R HN -0.452 7.784 8.270 0.002 0.036 0.439 266 S N -1.361 114.338 115.700 -0.001 0.000 2.353 266 S HA -0.290 4.251 4.470 -0.004 -0.074 0.222 266 S C 1.473 176.071 174.600 -0.004 0.000 1.035 266 S CA 3.219 61.416 58.200 -0.004 0.000 1.025 266 S CB -0.161 63.036 63.200 -0.005 0.000 0.902 266 S HN -0.406 7.901 8.310 -0.001 0.002 0.440 267 A N -0.011 122.808 122.820 -0.002 0.000 1.968 267 A HA -0.202 4.115 4.320 -0.006 0.000 0.217 267 A C 2.095 179.682 177.584 0.004 0.000 1.169 267 A CA 2.794 54.831 52.037 -0.000 0.000 0.638 267 A CB -0.683 18.320 19.000 0.005 0.000 0.812 267 A HN -0.552 7.597 8.150 -0.001 0.000 0.446 268 N N -1.222 117.482 118.700 0.006 0.000 2.149 268 N HA -0.321 4.425 4.740 0.011 0.000 0.188 268 N C 2.020 177.532 175.510 0.004 0.000 1.019 268 N CA 3.157 56.211 53.050 0.007 0.000 0.857 268 N CB -0.768 37.722 38.487 0.006 0.000 0.997 268 N HN 0.613 8.785 8.380 0.005 0.210 0.426 269 C N -0.590 118.710 119.300 0.000 0.000 2.455 269 C HA -0.341 4.119 4.460 -0.001 0.000 0.281 269 C C 1.770 176.758 174.990 -0.003 0.000 1.237 269 C CA 4.748 63.765 59.018 -0.002 0.000 1.726 269 C CB -0.786 26.951 27.740 -0.004 0.000 2.068 269 C HN -0.410 7.810 8.230 -0.000 0.010 0.466 270 L N -1.824 119.395 121.223 -0.007 0.000 2.017 270 L HA -0.381 3.951 4.340 -0.013 0.000 0.208 270 L C 2.490 179.356 176.870 -0.005 0.000 1.073 270 L CA 2.811 57.644 54.840 -0.011 0.000 0.745 270 L CB -0.432 41.614 42.059 -0.021 0.000 0.894 270 L HN -0.751 7.474 8.230 -0.007 0.000 0.432 271 K N 0.254 120.656 120.400 0.003 0.000 2.160 271 K HA -0.348 4.193 4.320 0.025 -0.206 0.206 271 K C 2.303 178.912 176.600 0.014 0.000 1.047 271 K CA 3.040 59.338 56.287 0.018 0.000 0.930 271 K CB -0.219 32.298 32.500 0.028 0.000 0.720 271 K HN 0.721 8.861 8.250 0.001 0.111 0.450 272 A N -1.548 121.276 122.820 0.007 0.000 2.084 272 A HA -0.149 4.175 4.320 0.006 0.000 0.221 272 A C 1.347 178.933 177.584 0.003 0.000 1.161 272 A CA 2.401 54.441 52.037 0.005 0.000 0.653 272 A CB -0.711 18.291 19.000 0.002 0.000 0.802 272 A HN -0.187 7.751 8.150 0.005 0.215 0.457 273 E N -2.897 117.304 120.200 0.001 0.000 2.359 273 E HA -0.048 4.301 4.350 -0.002 0.000 0.187 273 E C -1.050 175.551 176.600 0.001 0.000 1.081 273 E CA -0.835 55.564 56.400 -0.002 0.000 0.929 273 E CB -0.196 29.499 29.700 -0.008 0.000 1.086 273 E HN -0.115 8.066 8.360 0.000 0.179 0.462 274 A N -2.980 119.845 122.820 0.009 0.000 3.009 274 A HA -0.332 3.998 4.320 0.018 0.000 0.264 274 A C -1.666 175.943 177.584 0.042 0.000 1.408 274 A CA 0.709 52.756 52.037 0.017 0.000 0.789 274 A CB -1.610 17.393 19.000 0.004 0.000 1.040 274 A HN 0.228 8.195 8.150 0.010 0.189 0.576 275 I N -1.410 119.186 120.570 0.043 0.000 2.378 275 I HA 0.162 4.363 4.170 0.052 0.000 0.291 275 I C -0.236 175.942 176.117 0.100 0.000 0.992 275 I CA -0.805 60.518 61.300 0.039 0.000 1.154 275 I CB 1.648 39.630 38.000 -0.030 0.000 1.315 275 I HN -0.768 7.345 8.210 0.030 0.115 0.448 276 H N 5.307 124.378 119.070 0.003 0.000 2.800 276 H HA 0.172 4.774 4.556 0.076 0.000 0.257 276 H C -1.271 174.228 175.328 0.285 0.000 0.967 276 H CA -0.084 56.026 56.048 0.103 0.000 1.192 276 H CB 1.294 31.104 29.762 0.079 0.000 1.441 276 H HN 0.351 8.700 8.280 0.114 0.000 0.461 277 Y N -1.944 117.766 120.300 -0.983 0.000 2.331 277 Y HA 0.135 4.462 4.550 -0.372 0.000 0.338 277 Y C 0.461 176.072 175.900 -0.481 0.000 0.992 277 Y CA -2.231 55.465 58.100 -0.673 0.000 1.121 277 Y CB 0.862 38.804 38.460 -0.862 0.000 1.184 277 Y HN -0.749 6.900 8.280 -1.050 0.000 0.469 278 I N 5.456 125.899 120.570 -0.211 0.000 2.300 278 I HA -0.654 3.434 4.170 -0.137 0.000 0.252 278 I C 2.205 178.184 176.117 -0.230 0.000 1.119 278 I CA 3.709 64.912 61.300 -0.163 0.000 1.384 278 I CB -0.449 37.496 38.000 -0.093 0.000 1.062 278 I HN 0.196 8.272 8.210 -0.224 0.000 0.426 279 G N 0.009 108.570 108.800 -0.398 0.000 2.513 279 G HA2 -0.506 3.361 3.960 -0.155 0.000 0.219 279 G HA3 -0.506 2.206 3.960 -2.081 0.000 0.219 279 G C 0.883 175.442 174.900 -0.569 0.000 1.160 279 G CA 2.400 47.069 45.100 -0.719 0.000 0.767 279 G HN 0.332 8.325 8.290 -0.349 0.088 0.571 280 D N 2.221 122.247 120.400 -0.623 0.000 2.190 280 D HA -0.279 4.407 4.640 -0.319 -0.237 0.200 280 D C 1.685 177.875 176.300 -0.184 0.000 0.992 280 D CA 2.686 56.476 54.000 -0.350 0.000 0.854 280 D CB -0.185 40.437 40.800 -0.297 0.000 0.936 280 D HN -0.403 7.517 8.370 -0.754 -0.003 0.462 281 L N -1.403 119.722 121.223 -0.164 0.000 2.012 281 L HA -0.261 4.036 4.340 -0.071 0.000 0.210 281 L C 1.543 178.382 176.870 -0.052 0.000 1.073 281 L CA 3.283 58.071 54.840 -0.086 0.000 0.748 281 L CB -0.477 41.540 42.059 -0.071 0.000 0.891 281 L HN 0.018 7.972 8.230 -0.211 0.149 0.431 282 V N -6.337 113.553 119.914 -0.041 0.000 2.759 282 V HA -0.336 3.790 4.120 0.009 0.000 0.256 282 V C 1.663 177.766 176.094 0.015 0.000 1.080 282 V CA 2.758 65.063 62.300 0.009 0.000 1.101 282 V CB -0.789 31.070 31.823 0.059 0.000 0.698 282 V HN -0.501 7.566 8.190 -0.066 0.083 0.477 283 Q N -1.312 118.482 119.800 -0.010 0.000 2.119 283 Q HA -0.245 4.120 4.340 0.041 0.000 0.201 283 Q C 1.007 177.007 176.000 0.000 0.000 0.972 283 Q CA 2.584 58.391 55.803 0.006 0.000 0.847 283 Q CB 0.331 29.056 28.738 -0.023 0.000 0.903 283 Q HN -0.755 7.319 8.270 -0.056 0.163 0.433 284 R N -3.076 117.415 120.500 -0.016 0.000 2.474 284 R HA 0.241 4.579 4.340 -0.003 0.000 0.295 284 R C -1.175 175.121 176.300 -0.006 0.000 0.980 284 R CA -1.188 54.906 56.100 -0.010 0.000 0.934 284 R CB 1.870 32.158 30.300 -0.018 0.000 1.101 284 R HN -0.769 7.379 8.270 -0.031 0.104 0.469 285 T N -1.287 113.266 114.554 -0.001 0.000 2.899 285 T HA 0.020 4.371 4.350 0.002 0.000 0.295 285 T C 1.455 176.153 174.700 -0.003 0.000 1.033 285 T CA -1.805 60.296 62.100 0.001 0.000 1.084 285 T CB 1.611 70.481 68.868 0.004 0.000 0.979 285 T HN -0.358 8.021 8.240 0.000 -0.139 0.532 286 E N 2.254 122.453 120.200 -0.002 0.000 2.130 286 E HA -0.448 3.898 4.350 -0.006 0.000 0.196 286 E C 1.855 178.453 176.600 -0.003 0.000 0.998 286 E CA 3.536 59.933 56.400 -0.004 0.000 0.806 286 E CB -0.721 28.977 29.700 -0.003 0.000 0.738 286 E HN 0.478 8.837 8.360 -0.001 0.000 0.459 287 V N 0.138 120.051 119.914 -0.001 0.000 2.231 287 V HA -0.453 3.667 4.120 -0.001 0.000 0.248 287 V C 1.977 178.070 176.094 -0.002 0.000 1.054 287 V CA 3.068 65.367 62.300 -0.001 0.000 1.015 287 V CB -0.693 31.130 31.823 0.000 0.000 0.638 287 V HN -0.114 8.067 8.190 -0.000 0.009 0.444 288 E N -1.413 118.786 120.200 -0.002 0.000 2.171 288 E HA -0.370 3.979 4.350 -0.002 0.000 0.197 288 E C 1.903 178.501 176.600 -0.004 0.000 0.997 288 E CA 2.819 59.217 56.400 -0.002 0.000 0.810 288 E CB -0.316 29.382 29.700 -0.003 0.000 0.738 288 E HN -0.744 7.616 8.360 -0.001 0.000 0.467 289 L N -2.107 119.113 121.223 -0.005 0.000 2.095 289 L HA -0.158 4.178 4.340 -0.007 0.000 0.204 289 L C 1.989 178.856 176.870 -0.005 0.000 1.080 289 L CA 2.375 57.211 54.840 -0.007 0.000 0.759 289 L CB 0.523 42.576 42.059 -0.009 0.000 0.914 289 L HN -0.785 7.298 8.230 -0.005 0.144 0.439 290 L N -3.875 117.346 121.223 -0.004 0.000 2.456 290 L HA -0.268 4.070 4.340 -0.003 0.000 0.224 290 L C 1.183 178.051 176.870 -0.002 0.000 1.148 290 L CA 2.098 56.936 54.840 -0.003 0.000 0.825 290 L CB -0.819 41.239 42.059 -0.002 0.000 0.937 290 L HN 0.335 8.375 8.230 -0.004 0.188 0.450 291 K N -4.499 115.900 120.400 -0.002 0.000 2.476 291 K HA 0.048 4.367 4.320 -0.002 0.000 0.196 291 K C -0.274 176.324 176.600 -0.002 0.000 1.025 291 K CA -0.611 55.675 56.287 -0.002 0.000 1.138 291 K CB -0.266 32.233 32.500 -0.001 0.000 0.860 291 K HN -0.563 7.507 8.250 -0.003 0.178 0.515 292 T N 1.231 115.784 114.554 -0.003 0.000 2.841 292 T HA 0.469 4.817 4.350 -0.002 0.000 0.283 292 T C -0.998 173.701 174.700 -0.003 0.000 1.000 292 T CA -3.744 58.355 62.100 -0.003 0.000 0.977 292 T CB 1.382 70.248 68.868 -0.004 0.000 0.979 292 T HN -0.369 7.681 8.240 -0.003 0.187 0.446 293 P HA 0.111 4.530 4.420 -0.002 0.000 0.222 293 P C -0.082 177.217 177.300 -0.002 0.000 1.153 293 P CA 1.286 64.385 63.100 -0.002 0.000 0.798 293 P CB 0.690 32.389 31.700 -0.002 0.000 0.796 294 N N -1.961 116.737 118.700 -0.002 0.000 2.322 294 N HA -0.307 4.432 4.740 -0.002 0.000 0.189 294 N C -0.046 175.462 175.510 -0.002 0.000 1.012 294 N CA 2.028 55.076 53.050 -0.002 0.000 0.880 294 N CB 0.051 38.536 38.487 -0.002 0.000 0.967 294 N HN -0.369 7.983 8.380 -0.002 0.027 0.439 295 L N -2.666 118.555 121.223 -0.003 0.000 2.350 295 L HA -0.067 4.271 4.340 -0.003 0.000 0.275 295 L C -0.281 176.587 176.870 -0.002 0.000 1.099 295 L CA -0.658 54.180 54.840 -0.003 0.000 0.808 295 L CB 0.644 42.701 42.059 -0.004 0.000 1.149 295 L HN -0.898 7.284 8.230 -0.003 0.047 0.442 296 G N -1.235 107.563 108.800 -0.002 0.000 2.489 296 G HA2 0.377 4.336 3.960 -0.002 0.000 0.327 296 G HA3 0.377 4.336 3.960 -0.002 0.000 0.327 296 G C -0.464 174.434 174.900 -0.002 0.000 1.189 296 G CA -1.608 43.490 45.100 -0.002 0.000 0.962 296 G HN -0.027 8.261 8.290 -0.003 0.000 0.486 297 K N 0.698 121.097 120.400 -0.002 0.000 2.074 297 K HA -0.442 3.877 4.320 -0.002 0.000 0.209 297 K C 1.944 178.543 176.600 -0.002 0.000 1.048 297 K CA 3.772 60.058 56.287 -0.002 0.000 0.926 297 K CB 0.152 32.651 32.500 -0.001 0.000 0.713 297 K HN 0.391 8.640 8.250 -0.001 0.000 0.444 298 K N -2.573 117.826 120.400 -0.002 0.000 2.097 298 K HA -0.236 4.083 4.320 -0.002 0.000 0.205 298 K C 2.144 178.743 176.600 -0.002 0.000 1.050 298 K CA 2.669 58.955 56.287 -0.002 0.000 0.938 298 K CB -0.711 31.788 32.500 -0.001 0.000 0.718 298 K HN -0.011 8.234 8.250 -0.002 0.004 0.442 299 S N -0.073 115.626 115.700 -0.003 0.000 2.383 299 S HA -0.290 4.178 4.470 -0.003 0.000 0.229 299 S C 1.911 176.508 174.600 -0.004 0.000 1.030 299 S CA 2.894 61.092 58.200 -0.003 0.000 1.002 299 S CB -1.028 62.169 63.200 -0.003 0.000 0.829 299 S HN -0.299 7.922 8.310 -0.002 0.088 0.467 300 L N 0.405 121.626 121.223 -0.004 0.000 2.042 300 L HA -0.276 4.061 4.340 -0.005 0.000 0.210 300 L C 1.026 177.894 176.870 -0.004 0.000 1.076 300 L CA 4.049 58.887 54.840 -0.004 0.000 0.749 300 L CB -0.260 41.797 42.059 -0.003 0.000 0.893 300 L HN -0.217 8.003 8.230 -0.003 0.008 0.432 301 T N 0.713 115.265 114.554 -0.003 0.000 2.684 301 T HA -0.524 3.824 4.350 -0.003 0.000 0.267 301 T C 2.066 176.764 174.700 -0.004 0.000 1.036 301 T CA 5.804 67.902 62.100 -0.003 0.000 1.148 301 T CB -0.449 68.417 68.868 -0.003 0.000 0.863 301 T HN -0.740 7.412 8.240 -0.003 0.086 0.436 302 E N 1.482 121.679 120.200 -0.004 0.000 2.085 302 E HA -0.394 3.953 4.350 -0.005 0.000 0.194 302 E C 2.378 178.974 176.600 -0.006 0.000 0.994 302 E CA 3.172 59.569 56.400 -0.005 0.000 0.801 302 E CB -0.227 29.470 29.700 -0.005 0.000 0.743 302 E HN -0.755 7.603 8.360 -0.004 0.000 0.453 303 I N -0.189 120.377 120.570 -0.006 0.000 2.163 303 I HA -0.596 3.568 4.170 -0.009 0.000 0.243 303 I C 1.703 177.817 176.117 -0.006 0.000 1.085 303 I CA 4.592 65.888 61.300 -0.007 0.000 1.347 303 I CB -0.309 37.687 38.000 -0.008 0.000 1.044 303 I HN -0.157 7.971 8.210 -0.006 0.078 0.408 304 K N 0.039 120.436 120.400 -0.005 0.000 2.074 304 K HA -0.522 3.796 4.320 -0.004 0.000 0.209 304 K C 1.877 178.475 176.600 -0.005 0.000 1.048 304 K CA 4.042 60.326 56.287 -0.004 0.000 0.926 304 K CB -0.407 32.090 32.500 -0.004 0.000 0.713 304 K HN -0.315 7.932 8.250 -0.005 0.000 0.444 305 D N -1.122 119.275 120.400 -0.005 0.000 2.092 305 D HA -0.244 4.393 4.640 -0.005 0.000 0.193 305 D C 2.574 178.870 176.300 -0.006 0.000 0.994 305 D CA 3.084 57.081 54.000 -0.005 0.000 0.828 305 D CB -0.191 40.606 40.800 -0.005 0.000 0.963 305 D HN -0.481 7.798 8.370 -0.005 0.088 0.450 306 V N -0.792 119.118 119.914 -0.007 0.000 2.427 306 V HA -0.312 3.802 4.120 -0.009 0.000 0.248 306 V C 2.725 178.815 176.094 -0.007 0.000 1.051 306 V CA 2.791 65.085 62.300 -0.008 0.000 1.048 306 V CB -0.576 31.241 31.823 -0.011 0.000 0.666 306 V HN -0.370 7.816 8.190 -0.007 0.000 0.456 307 L N 1.778 122.998 121.223 -0.006 0.000 2.191 307 L HA -0.068 4.432 4.340 -0.004 -0.163 0.212 307 L C 2.217 179.084 176.870 -0.004 0.000 1.103 307 L CA 2.004 56.841 54.840 -0.004 0.000 0.769 307 L CB -0.992 41.065 42.059 -0.004 0.000 0.908 307 L HN 0.698 8.740 8.230 -0.006 0.185 0.438 308 A N -1.114 121.703 122.820 -0.005 0.000 2.024 308 A HA -0.337 3.981 4.320 -0.004 0.000 0.220 308 A C 1.703 179.284 177.584 -0.005 0.000 1.164 308 A CA 2.827 54.861 52.037 -0.005 0.000 0.643 308 A CB -1.109 17.888 19.000 -0.005 0.000 0.806 308 A HN -0.023 7.978 8.150 -0.005 0.145 0.451 309 S N -4.182 111.514 115.700 -0.006 0.000 2.515 309 S HA -0.215 4.250 4.470 -0.009 0.000 0.231 309 S C 0.278 174.874 174.600 -0.007 0.000 0.987 309 S CA 0.342 58.538 58.200 -0.008 0.000 0.936 309 S CB 0.027 63.221 63.200 -0.009 0.000 0.766 309 S HN -0.562 7.606 8.310 -0.006 0.138 0.528 310 R N -4.594 115.904 120.500 -0.004 0.000 4.000 310 R HA -0.325 4.051 4.340 0.000 -0.036 0.362 310 R C 0.267 176.567 176.300 -0.000 0.000 1.183 310 R CA 1.287 57.386 56.100 -0.002 0.000 1.011 310 R CB -2.605 27.693 30.300 -0.003 0.000 1.501 310 R HN -0.034 8.026 8.270 -0.004 0.208 0.553 311 G N -3.233 105.566 108.800 -0.001 0.000 2.603 311 G HA2 -0.023 3.938 3.960 0.001 0.000 0.214 311 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.214 311 G C -0.969 173.939 174.900 0.014 0.000 1.140 311 G CA 0.260 45.361 45.100 0.002 0.000 0.800 311 G HN 0.374 8.593 8.290 -0.004 0.069 0.533 312 L N -6.136 115.093 121.223 0.009 0.000 2.393 312 L HA 0.491 4.845 4.340 0.024 0.000 0.260 312 L C -1.465 175.407 176.870 0.005 0.000 1.002 312 L CA -1.283 53.563 54.840 0.010 0.000 0.818 312 L CB 2.820 44.878 42.059 -0.002 0.000 1.369 312 L HN -0.896 7.336 8.230 0.003 0.000 0.412 313 S N -0.807 114.896 115.700 0.005 0.000 3.695 313 S HA -0.279 4.190 4.470 -0.000 0.000 0.310 313 S C -0.548 174.056 174.600 0.007 0.000 1.166 313 S CA 1.155 59.355 58.200 0.002 0.000 0.882 313 S CB -0.420 62.778 63.200 -0.004 0.000 0.949 313 S HN 0.739 9.053 8.310 0.007 0.000 0.540 314 L N -0.216 121.015 121.223 0.014 0.000 2.627 314 L HA 0.078 4.424 4.340 0.009 0.000 0.232 314 L C 0.504 177.384 176.870 0.016 0.000 1.150 314 L CA -0.600 54.248 54.840 0.014 0.000 0.917 314 L CB -1.010 41.059 42.059 0.018 0.000 1.104 314 L HN -0.223 8.002 8.230 0.019 0.016 0.445 315 G N -2.421 106.388 108.800 0.015 0.000 2.272 315 G HA2 -0.367 3.601 3.960 0.013 0.000 0.280 315 G HA3 -0.367 3.601 3.960 0.013 0.000 0.280 315 G C -0.525 174.389 174.900 0.023 0.000 1.067 315 G CA 0.305 45.414 45.100 0.016 0.000 0.902 315 G HN 0.018 8.213 8.290 0.013 0.102 0.500 316 M N -1.889 117.730 119.600 0.032 0.000 2.371 316 M HA 0.025 4.528 4.480 0.038 0.000 0.301 316 M C -1.197 175.133 176.300 0.049 0.000 1.173 316 M CA -0.384 54.943 55.300 0.044 0.000 1.020 316 M CB 1.316 33.953 32.600 0.062 0.000 1.490 316 M HN -0.447 7.863 8.290 0.032 0.000 0.485 317 R N -0.249 120.284 120.500 0.056 0.000 2.502 317 R HA 0.259 4.632 4.340 0.055 0.000 0.300 317 R C -1.246 175.100 176.300 0.078 0.000 0.984 317 R CA -0.692 55.443 56.100 0.057 0.000 0.882 317 R CB 1.419 31.744 30.300 0.042 0.000 1.180 317 R HN 0.147 8.451 8.270 0.056 0.000 0.444 318 L N 2.599 123.882 121.223 0.100 0.000 2.329 318 L HA 0.334 4.741 4.340 0.111 0.000 0.279 318 L C 0.390 177.324 176.870 0.107 0.000 1.014 318 L CA -0.550 54.368 54.840 0.130 0.000 0.814 318 L CB 1.214 43.412 42.059 0.231 0.000 1.257 318 L HN 0.315 8.601 8.230 0.094 0.000 0.424 319 E N 2.330 122.583 120.200 0.089 0.000 2.152 319 E HA -0.201 4.185 4.350 0.060 0.000 0.192 319 E C -0.163 176.489 176.600 0.087 0.000 0.983 319 E CA 1.641 58.083 56.400 0.070 0.000 0.818 319 E CB 0.451 30.181 29.700 0.051 0.000 0.758 319 E HN 0.587 8.997 8.360 0.083 0.000 0.467 320 N N -3.816 114.958 118.700 0.123 0.000 2.995 320 N HA 0.000 4.817 4.740 0.129 0.000 0.254 320 N C -1.001 174.695 175.510 0.310 0.000 0.967 320 N CA 0.358 53.502 53.050 0.156 0.000 1.054 320 N CB 1.687 40.240 38.487 0.111 0.000 1.615 320 N HN -0.193 8.247 8.380 0.129 0.017 0.766 321 W N -1.257 120.059 121.300 0.026 0.000 2.785 321 W HA -0.002 4.683 4.660 0.042 0.000 0.144 321 W C -3.132 173.415 176.519 0.047 0.000 0.889 321 W CA -0.198 57.170 57.345 0.038 0.000 1.144 321 W CB -0.696 28.785 29.460 0.035 0.000 0.571 321 W HN -0.503 7.798 8.180 0.201 0.000 0.788 322 P HA 0.227 4.035 4.420 -1.019 0.000 0.269 322 P C -2.156 174.954 177.300 -0.317 0.000 1.263 322 P CA -0.540 62.191 63.100 -0.614 0.000 0.813 322 P CB -0.737 30.751 31.700 -0.354 0.000 0.868 323 P HA 0.019 4.394 4.420 -0.076 0.000 0.274 323 P C 0.493 177.742 177.300 -0.086 0.000 1.246 323 P CA -0.915 62.110 63.100 -0.125 0.000 0.795 323 P CB 0.633 32.290 31.700 -0.072 0.000 1.006 324 A N -0.183 122.614 122.820 -0.038 0.000 2.042 324 A HA -0.262 4.036 4.320 -0.037 0.000 0.222 324 A C 1.270 178.846 177.584 -0.012 0.000 1.167 324 A CA 2.346 54.367 52.037 -0.025 0.000 0.649 324 A CB -0.247 18.749 19.000 -0.008 0.000 0.809 324 A HN 0.318 8.454 8.150 -0.024 0.000 0.457 325 S N -1.490 114.225 115.700 0.026 0.000 2.351 325 S HA -0.175 4.351 4.470 0.094 0.000 0.220 325 S C 1.019 175.635 174.600 0.027 0.000 1.035 325 S CA 2.172 60.439 58.200 0.112 0.000 1.031 325 S CB -0.255 63.127 63.200 0.303 0.000 0.928 325 S HN -0.386 7.906 8.310 0.026 0.034 0.433 326 I N -0.430 120.067 120.570 -0.122 0.000 2.264 326 I HA -0.371 3.503 4.170 -0.493 0.000 0.248 326 I C 0.496 176.500 176.117 -0.189 0.000 1.111 326 I CA 1.459 62.560 61.300 -0.331 0.000 1.382 326 I CB 0.264 38.000 38.000 -0.440 0.000 1.060 326 I HN -0.666 7.488 8.210 -0.094 0.000 0.418 327 A N -0.235 122.509 122.820 -0.126 0.000 6.287 327 A HA -0.480 3.798 4.320 -0.071 0.000 0.311 327 A C -0.527 177.001 177.584 -0.092 0.000 1.942 327 A CA 1.240 53.226 52.037 -0.084 0.000 0.855 327 A CB -1.118 17.850 19.000 -0.054 0.000 1.191 327 A HN -0.600 7.385 8.150 -0.118 0.095 0.418 328 D N 0.542 120.903 120.400 -0.064 0.000 2.149 328 D HA -0.192 4.414 4.640 -0.057 0.000 0.198 328 D C 0.007 176.266 176.300 -0.069 0.000 0.990 328 D CA 2.234 56.200 54.000 -0.058 0.000 0.839 328 D CB 0.125 40.902 40.800 -0.039 0.000 0.948 328 D HN 0.359 8.699 8.370 -0.051 0.000 0.460 329 E N 0.000 120.157 120.200 -0.072 0.000 0.000 329 E HA 0.000 4.295 4.350 -0.091 0.000 0.000 329 E CA 0.000 56.353 56.400 -0.078 0.000 0.000 329 E CB 0.000 29.671 29.700 -0.049 0.000 0.000 329 E HN 0.000 8.311 8.360 -0.065 0.010 0.000