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 2kzk_1_A DATA FIRST_RESID 246 DATA SEQUENCE NDPLLHVEVS NEDNSLHFIL YNKTNIIIPG NCTFEFSSQI SEVFSIKMGP DATA SEQUENCE HEIGIKGQKE LWFFPSLPTP LSNYTMKVVN QDGETILVGK CADSNEITLK DATA SEQUENCE SPL 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 246 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 246 N C 0.000 175.500 175.510 -0.017 0.000 1.280 246 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 246 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 247 D N -0.080 120.309 120.400 -0.017 0.000 10.484 247 D HA -0.194 4.434 4.640 -0.020 0.000 0.318 247 D C -1.006 175.275 176.300 -0.032 0.000 3.002 247 D CA 0.176 54.160 54.000 -0.026 0.000 2.679 247 D CB 0.114 40.892 40.800 -0.038 0.000 1.149 247 D HN 0.012 8.375 8.370 -0.012 0.000 0.891 248 P HA -0.041 4.367 4.420 -0.020 0.000 0.241 248 P C -1.055 176.223 177.300 -0.037 0.000 1.191 248 P CA 0.112 63.198 63.100 -0.024 0.000 0.771 248 P CB 0.283 31.975 31.700 -0.014 0.000 0.929 249 L N -2.031 119.155 121.223 -0.062 0.000 2.653 249 L HA -0.245 4.264 4.340 -0.064 -0.208 0.288 249 L C -1.575 175.224 176.870 -0.118 0.000 1.243 249 L CA 0.945 55.725 54.840 -0.101 0.000 0.906 249 L CB -0.305 41.660 42.059 -0.157 0.000 1.154 249 L HN -0.596 7.539 8.230 -0.059 0.060 0.498 250 L N 4.337 125.515 121.223 -0.075 0.000 2.353 250 L HA 0.369 4.695 4.340 -0.024 0.000 0.270 250 L C -0.767 176.132 176.870 0.050 0.000 1.003 250 L CA -1.074 53.755 54.840 -0.018 0.000 0.862 250 L CB 1.706 43.773 42.059 0.014 0.000 1.221 250 L HN -0.232 7.944 8.230 -0.045 0.028 0.430 251 H N 7.776 126.928 119.070 0.137 0.000 2.964 251 H HA 0.095 4.835 4.556 0.144 -0.098 0.328 251 H C -0.851 174.625 175.328 0.247 0.000 1.030 251 H CA 1.688 57.866 56.048 0.217 0.000 1.445 251 H CB 0.682 30.596 29.762 0.253 0.000 1.449 251 H HN 0.137 8.462 8.280 0.073 0.000 0.581 252 V N 1.681 121.791 119.914 0.328 0.000 3.159 252 V HA 0.769 5.082 4.120 -0.044 -0.219 0.308 252 V C -1.484 174.718 176.094 0.180 0.000 1.190 252 V CA -1.829 60.551 62.300 0.134 0.000 1.037 252 V CB 5.077 36.939 31.823 0.065 0.000 1.060 252 V HN -0.171 8.219 8.190 0.332 0.000 0.437 253 E N 1.387 121.642 120.200 0.092 0.000 2.291 253 E HA 0.338 4.734 4.350 0.078 0.000 0.276 253 E C -1.929 174.665 176.600 -0.009 0.000 0.896 253 E CA -0.859 55.585 56.400 0.073 0.000 0.774 253 E CB 3.853 33.626 29.700 0.120 0.000 1.227 253 E HN -0.093 8.269 8.360 0.003 0.000 0.413 254 V N 7.020 126.904 119.914 -0.050 0.000 2.350 254 V HA 0.069 3.966 4.120 -0.371 0.000 0.276 254 V C -0.584 175.386 176.094 -0.207 0.000 1.028 254 V CA -0.105 62.076 62.300 -0.198 0.000 0.860 254 V CB 0.846 32.591 31.823 -0.129 0.000 0.990 254 V HN 0.020 8.198 8.190 -0.021 0.000 0.453 255 S N 7.542 123.070 115.700 -0.286 0.000 2.324 255 S HA -0.019 4.378 4.470 -0.122 0.000 0.210 255 S C -0.294 174.214 174.600 -0.154 0.000 1.027 255 S CA 0.851 58.950 58.200 -0.168 0.000 0.945 255 S CB 1.518 64.656 63.200 -0.103 0.000 0.908 255 S HN 0.069 8.108 8.310 -0.451 0.000 0.496 256 N N 0.003 118.582 118.700 -0.202 0.000 2.681 256 N HA -0.308 4.432 4.740 -0.128 -0.076 0.259 256 N C -1.785 173.702 175.510 -0.039 0.000 1.066 256 N CA 0.891 53.866 53.050 -0.125 0.000 0.717 256 N CB -1.449 36.965 38.487 -0.122 0.000 0.885 256 N HN 0.137 8.340 8.380 -0.295 0.000 0.547 257 E N -2.261 117.940 120.200 0.002 0.000 2.415 257 E HA 0.124 4.487 4.350 0.021 0.000 0.271 257 E C -1.403 175.235 176.600 0.064 0.000 1.094 257 E CA -0.579 55.836 56.400 0.025 0.000 0.881 257 E CB 1.923 31.628 29.700 0.007 0.000 1.581 257 E HN -0.442 7.931 8.360 0.021 0.000 0.460 258 D N -1.996 118.437 120.400 0.053 0.000 3.041 258 D HA -0.331 4.336 4.640 0.045 0.000 0.220 258 D C -1.042 175.291 176.300 0.055 0.000 1.157 258 D CA 1.201 55.239 54.000 0.063 0.000 0.876 258 D CB -0.932 39.936 40.800 0.114 0.000 1.107 258 D HN 0.383 8.775 8.370 0.035 0.000 0.422 259 N N -7.835 110.893 118.700 0.048 0.000 2.850 259 N HA -0.375 4.390 4.740 0.042 0.000 0.249 259 N C -1.432 174.117 175.510 0.064 0.000 1.060 259 N CA 1.550 54.627 53.050 0.045 0.000 0.825 259 N CB -1.007 37.497 38.487 0.029 0.000 1.132 259 N HN 0.321 8.702 8.380 0.043 0.025 0.564 260 S N -6.543 109.208 115.700 0.085 0.000 2.714 260 S HA 0.372 5.108 4.470 0.139 -0.183 0.280 260 S C -2.312 172.364 174.600 0.126 0.000 1.200 260 S CA -0.446 57.829 58.200 0.125 0.000 0.900 260 S CB 2.959 66.234 63.200 0.126 0.000 1.235 260 S HN -0.582 7.598 8.310 0.079 0.177 0.512 261 L N -1.080 120.250 121.223 0.178 0.000 2.365 261 L HA 0.169 4.476 4.340 -0.055 0.000 0.267 261 L C -1.128 175.768 176.870 0.042 0.000 1.033 261 L CA -0.256 54.615 54.840 0.053 0.000 0.802 261 L CB 1.900 44.044 42.059 0.142 0.000 1.267 261 L HN -0.362 8.028 8.230 0.267 0.000 0.457 262 H N -0.044 118.855 119.070 -0.286 0.000 3.243 262 H HA 0.225 4.789 4.556 0.014 0.000 0.330 262 H C -1.801 173.282 175.328 -0.408 0.000 1.269 262 H CA -0.633 55.315 56.048 -0.166 0.000 1.632 262 H CB 1.504 31.260 29.762 -0.011 0.000 1.982 262 H HN 0.237 8.190 8.280 -0.545 0.000 0.536 263 F N 2.415 122.305 119.950 -0.101 0.000 2.397 263 F HA 0.579 5.207 4.527 -0.170 -0.202 0.331 263 F C -0.403 175.204 175.800 -0.321 0.000 1.090 263 F CA -1.019 56.835 58.000 -0.243 0.000 1.065 263 F CB 2.664 41.422 39.000 -0.404 0.000 1.184 263 F HN -0.395 7.942 8.300 0.062 0.000 0.499 264 I N 0.120 120.588 120.570 -0.169 0.000 2.529 264 I HA 0.622 4.784 4.170 -0.415 -0.241 0.284 264 I C -1.496 174.161 176.117 -0.766 0.000 1.088 264 I CA -0.862 60.194 61.300 -0.406 0.000 1.062 264 I CB 2.229 40.089 38.000 -0.233 0.000 1.218 264 I HN -0.048 8.102 8.210 -0.100 0.000 0.442 265 L N 5.507 126.256 121.223 -0.791 0.000 2.334 265 L HA 0.710 4.821 4.340 -0.671 -0.174 0.276 265 L C -1.267 175.137 176.870 -0.777 0.000 1.014 265 L CA -1.579 52.832 54.840 -0.714 0.000 0.815 265 L CB 1.912 43.727 42.059 -0.406 0.000 1.268 265 L HN 0.864 8.609 8.230 -0.621 0.112 0.428 266 Y N -1.684 118.623 120.300 0.012 0.000 2.332 266 Y HA 0.246 4.935 4.550 0.012 -0.132 0.326 266 Y C -0.766 175.153 175.900 0.032 0.000 0.978 266 Y CA -2.082 56.036 58.100 0.030 0.000 1.205 266 Y CB 1.154 39.652 38.460 0.064 0.000 1.131 266 Y HN 0.648 8.903 8.280 -0.042 0.000 0.462 267 N N 3.889 122.659 118.700 0.118 0.000 2.412 267 N HA -0.251 4.518 4.740 0.048 0.000 0.279 267 N C -0.033 175.528 175.510 0.084 0.000 1.287 267 N CA 0.576 53.668 53.050 0.071 0.000 0.948 267 N CB -0.245 38.267 38.487 0.042 0.000 1.255 267 N HN 0.088 8.521 8.380 0.089 0.000 0.485 268 K N 3.192 123.632 120.400 0.065 0.000 2.354 268 K HA 0.205 4.756 4.320 0.066 -0.192 0.194 268 K C 0.282 176.886 176.600 0.008 0.000 1.045 268 K CA -0.172 56.141 56.287 0.043 0.000 1.026 268 K CB 0.944 33.455 32.500 0.018 0.000 0.866 268 K HN -0.309 7.969 8.250 0.047 0.000 0.530 269 T N -1.167 113.386 114.554 -0.000 0.000 2.576 269 T HA -0.216 4.408 4.350 -0.017 -0.283 0.351 269 T C 1.061 175.761 174.700 0.001 0.000 1.066 269 T CA 0.085 62.181 62.100 -0.006 0.000 1.046 269 T CB 0.940 69.805 68.868 -0.004 0.000 0.999 269 T HN -0.571 7.671 8.240 0.004 0.000 0.544 270 N N -0.583 118.117 118.700 -0.001 0.000 2.092 270 N HA -0.214 4.542 4.740 0.003 -0.014 0.189 270 N C 0.059 175.571 175.510 0.003 0.000 1.040 270 N CA 1.717 54.768 53.050 0.001 0.000 0.845 270 N CB -0.058 38.429 38.487 -0.001 0.000 1.017 270 N HN 0.271 8.649 8.380 -0.005 0.000 0.426 271 I N -3.957 116.614 120.570 0.001 0.000 3.194 271 I HA 0.032 4.202 4.170 -0.001 0.000 0.283 271 I C -0.498 175.619 176.117 0.001 0.000 1.199 271 I CA -2.142 59.158 61.300 -0.001 0.000 1.328 271 I CB 0.465 38.463 38.000 -0.003 0.000 1.404 271 I HN -0.581 7.628 8.210 -0.001 0.000 0.618 272 I N 1.573 122.141 120.570 -0.003 0.000 2.377 272 I HA -0.007 4.165 4.170 0.002 0.000 0.293 272 I C -0.440 175.669 176.117 -0.013 0.000 0.987 272 I CA -1.687 59.610 61.300 -0.005 0.000 1.185 272 I CB 1.790 39.784 38.000 -0.009 0.000 1.341 272 I HN -0.092 8.114 8.210 -0.006 0.000 0.455 273 I N 7.849 128.414 120.570 -0.010 0.000 3.017 273 I HA -0.187 3.978 4.170 -0.008 0.000 0.310 273 I C -0.949 175.152 176.117 -0.027 0.000 1.220 273 I CA 0.467 61.760 61.300 -0.013 0.000 1.450 273 I CB 0.119 38.114 38.000 -0.009 0.000 1.317 273 I HN 0.365 8.573 8.210 -0.003 0.000 0.570 274 P HA 0.032 4.432 4.420 -0.033 0.000 0.220 274 P C -0.662 176.619 177.300 -0.031 0.000 1.152 274 P CA 0.155 63.239 63.100 -0.025 0.000 0.812 274 P CB 1.069 32.761 31.700 -0.013 0.000 0.792 275 G N -1.560 107.230 108.800 -0.017 0.000 2.587 275 G HA2 -0.296 3.665 3.960 0.002 0.000 0.686 275 G HA3 -0.296 3.849 3.960 -0.019 -0.197 0.686 275 G C -1.106 173.801 174.900 0.013 0.000 1.236 275 G CA -0.522 44.575 45.100 -0.006 0.000 0.820 275 G HN -0.813 7.472 8.290 -0.009 0.000 0.645 276 N N -2.637 116.081 118.700 0.030 0.000 2.782 276 N HA -0.540 4.230 4.740 0.050 0.000 0.251 276 N C 0.010 175.541 175.510 0.034 0.000 1.101 276 N CA 1.321 54.393 53.050 0.037 0.000 0.764 276 N CB -0.297 38.207 38.487 0.029 0.000 1.122 276 N HN 0.130 8.436 8.380 0.041 0.099 0.561 277 C N -2.909 116.411 119.300 0.033 0.000 2.711 277 C HA -0.170 4.337 4.460 0.030 -0.030 0.306 277 C C -1.199 173.825 174.990 0.056 0.000 1.479 277 C CA 2.409 61.450 59.018 0.037 0.000 2.271 277 C CB 1.437 29.197 27.740 0.033 0.000 2.155 277 C HN -0.020 8.201 8.230 0.030 0.027 0.674 278 T N -0.638 113.961 114.554 0.074 0.000 3.041 278 T HA 0.455 5.021 4.350 0.122 -0.143 0.321 278 T C -1.456 173.350 174.700 0.177 0.000 1.184 278 T CA -0.574 61.589 62.100 0.104 0.000 1.050 278 T CB 2.979 71.878 68.868 0.052 0.000 1.159 278 T HN -0.270 8.013 8.240 0.072 0.000 0.469 279 F N 4.776 124.733 119.950 0.012 0.000 2.348 279 F HA 0.412 4.936 4.527 -0.005 0.000 0.308 279 F C -1.203 174.598 175.800 0.002 0.000 1.175 279 F CA -2.006 56.008 58.000 0.022 0.000 1.080 279 F CB 3.188 42.226 39.000 0.064 0.000 1.341 279 F HN -0.111 8.383 8.300 0.324 0.000 0.518 280 E N 0.644 120.519 120.200 -0.541 0.000 2.782 280 E HA 0.281 4.592 4.350 -0.541 -0.286 0.372 280 E C -2.328 173.905 176.600 -0.612 0.000 0.944 280 E CA -0.097 55.991 56.400 -0.520 0.000 0.749 280 E CB 2.149 31.653 29.700 -0.326 0.000 1.453 280 E HN -0.108 7.335 8.360 -1.528 0.000 0.402 281 F N 1.691 121.314 119.950 -0.546 0.000 2.522 281 F HA 0.660 5.051 4.527 -0.402 -0.105 0.324 281 F C -1.554 174.147 175.800 -0.164 0.000 1.077 281 F CA -2.621 55.141 58.000 -0.397 0.000 0.944 281 F CB 2.080 40.825 39.000 -0.426 0.000 1.175 281 F HN -0.455 6.896 8.300 -1.581 0.000 0.468 282 S N 1.133 116.875 115.700 0.070 0.000 2.745 282 S HA 0.327 4.735 4.470 -0.102 0.000 0.292 282 S C -0.960 173.695 174.600 0.091 0.000 1.127 282 S CA -1.454 56.726 58.200 -0.032 0.000 1.007 282 S CB 1.882 64.984 63.200 -0.162 0.000 1.165 282 S HN 0.043 8.456 8.310 0.172 0.000 0.544 283 S N -1.771 113.858 115.700 -0.118 0.000 2.654 283 S HA 0.112 4.447 4.470 -0.224 0.000 0.267 283 S C -0.791 173.748 174.600 -0.103 0.000 1.151 283 S CA 0.061 58.245 58.200 -0.025 0.000 0.873 283 S CB 0.235 63.584 63.200 0.249 0.000 1.181 283 S HN 0.001 8.208 8.310 -0.171 0.000 0.489 284 Q N -0.367 119.434 119.800 0.002 0.000 2.581 284 Q HA 0.162 4.472 4.340 -0.049 0.000 0.222 284 Q C 0.934 176.954 176.000 0.034 0.000 0.904 284 Q CA 1.407 57.207 55.803 -0.006 0.000 0.923 284 Q CB 0.284 29.026 28.738 0.008 0.000 1.117 284 Q HN 0.436 8.770 8.270 0.105 0.000 0.618 285 I N -0.051 120.563 120.570 0.072 0.000 2.286 285 I HA -0.243 3.961 4.170 0.057 0.000 0.248 285 I C -0.128 176.035 176.117 0.076 0.000 1.115 285 I CA 0.975 62.320 61.300 0.075 0.000 1.392 285 I CB 0.139 38.195 38.000 0.094 0.000 1.065 285 I HN 0.127 8.397 8.210 0.100 0.000 0.418 286 S N -2.857 112.899 115.700 0.094 0.000 2.798 286 S HA 0.095 4.614 4.470 0.082 0.000 0.312 286 S C -1.975 172.660 174.600 0.058 0.000 1.122 286 S CA -1.194 57.063 58.200 0.095 0.000 0.949 286 S CB 1.954 65.249 63.200 0.158 0.000 1.235 286 S HN -0.533 7.837 8.310 0.108 0.004 0.552 287 E N -1.253 118.982 120.200 0.058 0.000 2.405 287 E HA 0.225 4.571 4.350 -0.007 0.000 0.249 287 E C -1.327 175.267 176.600 -0.011 0.000 1.028 287 E CA -1.481 54.931 56.400 0.020 0.000 0.897 287 E CB 1.599 31.319 29.700 0.033 0.000 1.262 287 E HN -0.065 8.346 8.360 0.085 0.000 0.442 288 V N 0.345 120.222 119.914 -0.062 0.000 2.775 288 V HA 0.121 4.338 4.120 -0.251 -0.247 0.299 288 V C -0.820 175.207 176.094 -0.111 0.000 1.062 288 V CA -0.423 61.778 62.300 -0.165 0.000 1.063 288 V CB 0.797 32.513 31.823 -0.179 0.000 0.994 288 V HN 0.059 8.214 8.190 -0.057 0.000 0.483 289 F N 7.873 127.500 119.950 -0.539 0.000 2.628 289 F HA 0.179 4.552 4.527 -0.257 0.000 0.309 289 F C -2.296 173.199 175.800 -0.507 0.000 1.108 289 F CA -0.304 57.439 58.000 -0.428 0.000 0.971 289 F CB 4.182 42.997 39.000 -0.309 0.000 1.279 289 F HN -0.118 7.802 8.300 -0.633 0.000 0.441 290 S N 4.059 119.497 115.700 -0.436 0.000 2.437 290 S HA 0.445 5.005 4.470 -0.148 -0.179 0.305 290 S C -1.176 173.439 174.600 0.026 0.000 1.109 290 S CA -1.727 56.357 58.200 -0.193 0.000 1.099 290 S CB 1.025 64.099 63.200 -0.210 0.000 1.004 290 S HN 0.175 7.980 8.310 -0.843 0.000 0.475 291 I N 5.929 126.639 120.570 0.232 0.000 2.392 291 I HA 0.022 4.393 4.170 0.334 0.000 0.295 291 I C -1.108 175.136 176.117 0.211 0.000 0.985 291 I CA -0.769 60.721 61.300 0.317 0.000 1.221 291 I CB 2.589 40.861 38.000 0.454 0.000 1.366 291 I HN 0.350 8.728 8.210 0.280 0.000 0.467 292 K N 6.850 127.365 120.400 0.191 0.000 2.338 292 K HA -0.007 4.378 4.320 0.109 0.000 0.290 292 K C -0.610 176.081 176.600 0.152 0.000 1.069 292 K CA -0.523 55.849 56.287 0.142 0.000 0.941 292 K CB -1.416 31.159 32.500 0.126 0.000 1.023 292 K HN 0.236 8.620 8.250 0.223 0.000 0.477 293 M N 4.487 124.156 119.600 0.114 0.000 2.197 293 M HA 0.083 4.623 4.480 0.101 0.000 0.305 293 M C 0.767 177.126 176.300 0.099 0.000 1.162 293 M CA 0.326 55.681 55.300 0.091 0.000 1.099 293 M CB 1.706 34.334 32.600 0.047 0.000 1.430 293 M HN -0.499 7.850 8.290 0.099 0.000 0.481 294 G N -0.950 107.912 108.800 0.103 0.000 2.554 294 G HA2 0.010 4.045 3.960 0.126 0.000 0.238 294 G HA3 0.010 4.050 3.960 0.134 0.000 0.238 294 G C -0.624 174.336 174.900 0.101 0.000 1.259 294 G CA -1.189 43.983 45.100 0.119 0.000 0.843 294 G HN 0.427 8.771 8.290 0.089 0.000 0.582 295 P HA -0.120 4.435 4.420 0.063 -0.097 0.221 295 P C -0.721 176.634 177.300 0.091 0.000 1.155 295 P CA 0.949 64.100 63.100 0.085 0.000 0.812 295 P CB 0.464 32.212 31.700 0.080 0.000 0.801 296 H N 1.793 120.887 119.070 0.038 0.000 2.815 296 H HA -0.121 4.453 4.556 0.030 0.000 0.350 296 H C -0.018 175.327 175.328 0.029 0.000 1.080 296 H CA -0.024 56.045 56.048 0.034 0.000 1.433 296 H CB 1.358 31.144 29.762 0.040 0.000 1.432 296 H HN -0.207 8.214 8.280 0.235 0.000 0.592 297 E N 3.583 123.556 120.200 -0.378 0.000 2.435 297 E HA -0.106 4.196 4.350 -0.079 0.000 0.254 297 E C -1.360 175.246 176.600 0.010 0.000 1.289 297 E CA 0.521 56.816 56.400 -0.174 0.000 0.983 297 E CB 0.530 30.098 29.700 -0.221 0.000 1.010 297 E HN 0.223 8.093 8.360 -0.818 0.000 0.509 298 I N -1.033 119.550 120.570 0.021 0.000 3.904 298 I HA 0.162 4.404 4.170 0.120 0.000 0.235 298 I C -0.057 176.105 176.117 0.075 0.000 1.062 298 I CA 1.193 62.535 61.300 0.070 0.000 1.574 298 I CB 1.516 39.539 38.000 0.038 0.000 1.503 298 I HN 0.115 8.320 8.210 -0.009 0.000 0.463 299 G N -2.930 105.899 108.800 0.048 0.000 2.453 299 G HA2 -0.180 3.799 3.960 0.031 0.000 0.665 299 G HA3 -0.180 3.818 3.960 0.063 0.000 0.665 299 G C -0.724 174.209 174.900 0.054 0.000 1.411 299 G CA -0.641 44.488 45.100 0.049 0.000 0.889 299 G HN -0.470 7.840 8.290 0.033 0.000 0.651 300 I N -1.096 119.500 120.570 0.043 0.000 2.381 300 I HA -0.490 3.803 4.170 0.042 -0.098 0.255 300 I C 1.060 177.215 176.117 0.063 0.000 1.140 300 I CA 2.513 63.840 61.300 0.044 0.000 1.404 300 I CB 0.113 38.132 38.000 0.031 0.000 1.075 300 I HN 0.409 8.639 8.210 0.034 0.000 0.433 301 K N -2.844 117.597 120.400 0.067 0.000 2.403 301 K HA 0.039 4.406 4.320 0.078 0.000 0.199 301 K C -0.178 176.489 176.600 0.111 0.000 1.199 301 K CA -0.025 56.307 56.287 0.076 0.000 0.924 301 K CB 0.353 32.883 32.500 0.049 0.000 1.137 301 K HN -0.205 8.046 8.250 0.062 0.036 0.510 302 G N -0.365 108.496 108.800 0.102 0.000 2.583 302 G HA2 -0.244 3.784 3.960 0.114 0.000 0.230 302 G HA3 -0.244 3.923 3.960 0.106 -0.144 0.230 302 G C -1.513 173.477 174.900 0.150 0.000 1.249 302 G CA 0.078 45.248 45.100 0.116 0.000 0.857 302 G HN -0.159 8.124 8.290 0.084 0.057 0.569 303 Q N -0.894 118.995 119.800 0.147 0.000 2.576 303 Q HA 0.528 5.035 4.340 0.126 -0.092 0.249 303 Q C -1.441 174.542 176.000 -0.028 0.000 1.041 303 Q CA -1.420 54.448 55.803 0.109 0.000 0.928 303 Q CB 3.083 31.959 28.738 0.230 0.000 1.302 303 Q HN -0.122 8.226 8.270 0.130 0.000 0.504 304 K N -2.879 117.411 120.400 -0.183 0.000 2.542 304 K HA 0.274 4.520 4.320 -0.123 0.000 0.259 304 K C -2.132 174.250 176.600 -0.363 0.000 0.932 304 K CA -0.588 55.572 56.287 -0.213 0.000 0.820 304 K CB 3.485 35.868 32.500 -0.196 0.000 1.345 304 K HN 0.599 8.646 8.250 -0.338 0.000 0.432 305 E N 3.584 123.499 120.200 -0.474 0.000 2.221 305 E HA 0.666 4.841 4.350 -0.624 -0.200 0.268 305 E C -1.298 174.678 176.600 -1.040 0.000 0.933 305 E CA -1.206 54.670 56.400 -0.873 0.000 0.809 305 E CB 2.698 31.635 29.700 -1.271 0.000 1.190 305 E HN 0.109 8.233 8.360 -0.394 0.000 0.406 306 L N 0.297 120.987 121.223 -0.887 0.000 2.574 306 L HA 0.367 4.481 4.340 -0.376 0.000 0.258 306 L C -0.600 176.215 176.870 -0.091 0.000 1.520 306 L CA -1.031 53.542 54.840 -0.444 0.000 0.775 306 L CB 1.095 42.889 42.059 -0.442 0.000 1.028 306 L HN -0.356 7.423 8.230 -0.752 0.000 0.516 307 W N -1.396 119.991 121.300 0.145 0.000 2.295 307 W HA -0.100 4.586 4.660 0.044 0.000 0.335 307 W C -0.698 176.049 176.519 0.380 0.000 1.351 307 W CA -0.514 56.903 57.345 0.119 0.000 1.273 307 W CB -0.072 29.343 29.460 -0.075 0.000 1.214 307 W HN -0.582 7.142 8.180 -0.760 0.000 0.563 308 F N 3.361 123.572 119.950 0.436 0.000 2.613 308 F HA 0.373 5.074 4.527 0.289 0.000 0.314 308 F C -2.647 173.402 175.800 0.415 0.000 1.075 308 F CA -1.860 56.353 58.000 0.355 0.000 0.945 308 F CB 3.497 42.688 39.000 0.317 0.000 1.310 308 F HN -0.298 8.351 8.300 0.582 0.000 0.467 309 F N -0.029 119.310 119.950 -1.019 0.000 2.588 309 F HA 0.654 4.992 4.527 -0.316 0.000 0.310 309 F C -1.971 173.194 175.800 -1.059 0.000 1.082 309 F CA -3.800 53.772 58.000 -0.715 0.000 0.929 309 F CB -0.331 38.447 39.000 -0.369 0.000 1.254 309 F HN -0.129 6.673 8.300 -2.496 0.000 0.455 310 P HA 0.015 4.485 4.420 0.083 0.000 0.214 310 P C -1.420 175.991 177.300 0.185 0.000 1.162 310 P CA 0.836 63.958 63.100 0.036 0.000 0.871 310 P CB 0.708 32.448 31.700 0.067 0.000 0.783 311 S N -5.580 110.343 115.700 0.371 0.000 2.688 311 S HA -0.025 4.837 4.470 0.654 0.000 0.266 311 S C -2.408 172.431 174.600 0.398 0.000 1.061 311 S CA -0.268 58.199 58.200 0.444 0.000 0.844 311 S CB 1.464 64.798 63.200 0.222 0.000 1.103 311 S HN -0.639 7.904 8.310 0.388 0.000 0.471 312 L N -0.647 120.722 121.223 0.243 0.000 2.376 312 L HA 0.437 4.898 4.340 0.202 0.000 0.258 312 L C -2.521 174.408 176.870 0.100 0.000 1.013 312 L CA -2.491 52.456 54.840 0.179 0.000 0.822 312 L CB 1.867 44.028 42.059 0.170 0.000 1.388 312 L HN -0.004 8.334 8.230 0.180 0.000 0.413 313 P HA 0.159 4.607 4.420 0.045 0.000 0.278 313 P C -1.286 176.012 177.300 -0.003 0.000 1.238 313 P CA -0.638 62.500 63.100 0.063 0.000 0.794 313 P CB 0.818 32.576 31.700 0.097 0.000 0.955 314 T N 0.190 114.726 114.554 -0.031 0.000 2.930 314 T HA 0.478 4.733 4.350 -0.158 0.000 0.290 314 T C -1.511 173.162 174.700 -0.045 0.000 1.052 314 T CA -3.039 59.011 62.100 -0.084 0.000 1.017 314 T CB 0.834 69.646 68.868 -0.093 0.000 1.137 314 T HN -0.145 8.089 8.240 -0.011 0.000 0.511 315 P HA 0.141 4.490 4.420 -0.119 0.000 0.286 315 P C -1.895 175.251 177.300 -0.257 0.000 1.293 315 P CA -0.824 62.209 63.100 -0.111 0.000 0.770 315 P CB 0.909 32.573 31.700 -0.060 0.000 1.206 316 L N -2.574 118.425 121.223 -0.372 0.000 2.956 316 L HA 0.344 3.634 4.340 -1.750 0.000 0.232 316 L C -0.171 176.518 176.870 -0.300 0.000 1.291 316 L CA -1.177 53.102 54.840 -0.936 0.000 1.122 316 L CB -1.261 40.266 42.059 -0.887 0.000 1.461 316 L HN 0.289 8.386 8.230 -0.222 0.000 0.470 317 S N 0.742 116.438 115.700 -0.006 0.000 2.513 317 S HA -0.137 4.628 4.470 0.104 -0.233 0.276 317 S C 0.592 175.381 174.600 0.314 0.000 1.254 317 S CA 0.235 58.522 58.200 0.144 0.000 1.053 317 S CB 0.959 64.211 63.200 0.088 0.000 0.958 317 S HN -0.643 7.600 8.310 -0.025 0.052 0.491 318 N N 0.916 119.748 118.700 0.220 0.000 2.984 318 N HA -0.358 4.440 4.740 0.096 0.000 0.227 318 N C -1.369 174.233 175.510 0.154 0.000 0.903 318 N CA 1.581 54.723 53.050 0.153 0.000 0.995 318 N CB -0.756 37.794 38.487 0.106 0.000 1.065 318 N HN 0.284 8.759 8.380 0.158 0.000 0.585 319 Y N -3.325 116.980 120.300 0.008 0.000 2.286 319 Y HA 0.005 4.551 4.550 -0.007 0.000 0.347 319 Y C 1.364 177.250 175.900 -0.024 0.000 1.351 319 Y CA 1.127 59.225 58.100 -0.003 0.000 1.640 319 Y CB 0.775 39.244 38.460 0.016 0.000 1.560 319 Y HN -0.820 7.705 8.280 0.521 0.067 0.574 320 T N -0.636 113.979 114.554 0.100 0.000 2.980 320 T HA -0.003 4.346 4.350 -0.001 0.000 0.239 320 T C -0.407 174.270 174.700 -0.038 0.000 1.011 320 T CA 1.539 63.636 62.100 -0.004 0.000 1.171 320 T CB 1.605 70.430 68.868 -0.072 0.000 0.873 320 T HN 0.026 8.335 8.240 0.115 0.000 0.431 321 M N -2.552 116.991 119.600 -0.094 0.000 2.299 321 M HA -0.514 3.673 4.480 -0.609 -0.072 0.180 321 M C -1.220 174.895 176.300 -0.308 0.000 0.826 321 M CA 1.053 56.156 55.300 -0.327 0.000 0.503 321 M CB -2.838 29.703 32.600 -0.099 0.000 1.063 321 M HN -0.216 8.054 8.290 -0.033 0.000 0.886 322 K N -2.749 117.458 120.400 -0.320 0.000 2.520 322 K HA 0.111 4.401 4.320 -0.051 0.000 0.256 322 K C -1.350 175.192 176.600 -0.096 0.000 1.033 322 K CA -0.565 55.636 56.287 -0.143 0.000 1.007 322 K CB 2.629 35.067 32.500 -0.103 0.000 1.330 322 K HN -0.387 7.650 8.250 -0.354 0.000 0.507 323 V N -2.943 116.984 119.914 0.023 0.000 2.733 323 V HA 0.410 4.757 4.120 0.175 -0.121 0.306 323 V C -1.229 174.892 176.094 0.044 0.000 1.084 323 V CA -1.280 61.086 62.300 0.110 0.000 0.905 323 V CB 2.819 34.741 31.823 0.164 0.000 1.010 323 V HN -0.363 7.831 8.190 0.007 0.000 0.424 324 V N 0.821 120.761 119.914 0.043 0.000 3.267 324 V HA 0.743 5.042 4.120 0.005 -0.176 0.317 324 V C -1.308 174.799 176.094 0.023 0.000 1.131 324 V CA -3.388 58.921 62.300 0.015 0.000 1.031 324 V CB 2.281 34.100 31.823 -0.007 0.000 1.159 324 V HN 0.808 9.041 8.190 0.071 0.000 0.454 325 N N -1.372 117.334 118.700 0.010 0.000 2.681 325 N HA 0.302 5.051 4.740 0.014 0.000 0.311 325 N C 1.097 176.612 175.510 0.009 0.000 1.303 325 N CA -1.543 51.512 53.050 0.009 0.000 0.926 325 N CB 2.623 41.111 38.487 0.003 0.000 1.136 325 N HN -0.171 8.206 8.380 0.001 0.004 0.592 326 Q N -1.511 118.294 119.800 0.007 0.000 2.488 326 Q HA -0.120 4.468 4.340 0.014 -0.240 0.211 326 Q C -0.494 175.508 176.000 0.003 0.000 0.967 326 Q CA 2.297 58.105 55.803 0.008 0.000 0.926 326 Q CB -0.341 28.402 28.738 0.008 0.000 0.992 326 Q HN 0.471 8.744 8.270 0.005 0.000 0.506 327 D N -2.724 117.675 120.400 -0.002 0.000 2.402 327 D HA 0.083 4.719 4.640 -0.006 0.000 0.216 327 D C 0.208 176.500 176.300 -0.013 0.000 1.128 327 D CA -0.515 53.481 54.000 -0.007 0.000 0.833 327 D CB -0.702 40.094 40.800 -0.007 0.000 0.971 327 D HN -0.441 7.862 8.370 -0.001 0.066 0.503 328 G N 0.469 109.262 108.800 -0.012 0.000 2.225 328 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.267 328 G HA3 -0.319 3.624 3.960 -0.029 0.000 0.267 328 G C -1.439 173.446 174.900 -0.025 0.000 1.024 328 G CA 0.790 45.877 45.100 -0.021 0.000 0.784 328 G HN -0.238 7.873 8.290 -0.005 0.177 0.507 329 E N -1.726 118.464 120.200 -0.017 0.000 2.156 329 E HA 0.072 4.407 4.350 -0.025 0.000 0.279 329 E C -0.755 175.836 176.600 -0.015 0.000 0.965 329 E CA -2.457 53.932 56.400 -0.019 0.000 0.789 329 E CB 0.896 30.588 29.700 -0.014 0.000 1.098 329 E HN -0.432 7.900 8.360 -0.011 0.021 0.397 330 T N 8.092 122.633 114.554 -0.022 0.000 2.738 330 T HA -0.227 4.287 4.350 -0.017 -0.174 0.277 330 T C 0.350 175.044 174.700 -0.009 0.000 0.981 330 T CA 2.861 64.950 62.100 -0.019 0.000 1.211 330 T CB -0.721 68.129 68.868 -0.029 0.000 0.932 330 T HN 0.573 8.796 8.240 -0.028 0.000 0.522 331 I N 1.437 122.007 120.570 0.000 0.000 2.731 331 I HA 0.179 4.348 4.170 -0.001 0.000 0.260 331 I C -1.445 174.675 176.117 0.005 0.000 1.138 331 I CA 0.621 61.923 61.300 0.003 0.000 1.461 331 I CB 1.338 39.343 38.000 0.008 0.000 1.128 331 I HN 0.675 8.774 8.210 0.006 0.114 0.438 332 L N -3.337 117.893 121.223 0.012 0.000 2.301 332 L HA 0.499 4.844 4.340 0.008 0.000 0.249 332 L C -2.242 174.636 176.870 0.013 0.000 1.069 332 L CA -1.338 53.511 54.840 0.014 0.000 0.865 332 L CB 4.916 46.989 42.059 0.023 0.000 1.467 332 L HN -0.465 7.775 8.230 0.016 0.000 0.419 333 V N -3.921 116.002 119.914 0.016 0.000 2.817 333 V HA 0.345 4.468 4.120 0.005 0.000 0.303 333 V C -2.578 173.531 176.094 0.026 0.000 1.151 333 V CA -1.536 60.770 62.300 0.011 0.000 0.929 333 V CB 3.590 35.411 31.823 -0.003 0.000 1.030 333 V HN 0.059 8.259 8.190 0.017 0.000 0.427 334 G N 4.321 113.144 108.800 0.037 0.000 2.370 334 G HA2 0.126 4.119 3.960 0.055 0.000 0.272 334 G HA3 0.126 4.132 3.960 0.077 0.000 0.272 334 G C -0.087 174.840 174.900 0.046 0.000 1.208 334 G CA -1.005 44.128 45.100 0.055 0.000 0.856 334 G HN -0.086 8.220 8.290 0.027 0.000 0.500 335 K N 4.444 124.871 120.400 0.044 0.000 2.209 335 K HA -0.325 4.015 4.320 0.033 0.000 0.204 335 K C 0.066 176.699 176.600 0.055 0.000 1.048 335 K CA 1.474 57.785 56.287 0.041 0.000 0.940 335 K CB -0.216 32.304 32.500 0.034 0.000 0.729 335 K HN 0.035 8.310 8.250 0.042 0.000 0.451 336 C N -0.822 118.517 119.300 0.065 0.000 2.735 336 C HA -0.361 4.139 4.460 0.067 0.000 0.256 336 C C -1.039 173.992 174.990 0.068 0.000 1.159 336 C CA 0.680 59.743 59.018 0.075 0.000 2.626 336 C CB -1.299 26.509 27.740 0.113 0.000 1.597 336 C HN -0.191 8.054 8.230 0.065 0.024 0.412 337 A N 4.030 126.882 122.820 0.053 0.000 2.257 337 A HA 0.054 4.403 4.320 0.049 0.000 0.290 337 A C -1.197 176.411 177.584 0.040 0.000 1.201 337 A CA -0.653 51.412 52.037 0.046 0.000 0.863 337 A CB 1.693 20.717 19.000 0.041 0.000 1.256 337 A HN 0.413 8.594 8.150 0.052 0.000 0.506 338 D N -2.669 117.752 120.400 0.036 0.000 2.767 338 D HA -0.127 4.532 4.640 0.032 0.000 0.231 338 D C -1.293 175.018 176.300 0.019 0.000 1.105 338 D CA 0.504 54.522 54.000 0.029 0.000 1.024 338 D CB -2.414 38.403 40.800 0.028 0.000 1.123 338 D HN 0.001 8.392 8.370 0.035 0.000 0.470 339 S N -0.173 115.536 115.700 0.015 0.000 2.586 339 S HA 0.034 4.506 4.470 0.004 0.000 0.277 339 S C -1.024 173.580 174.600 0.007 0.000 1.131 339 S CA -0.442 57.764 58.200 0.011 0.000 0.848 339 S CB 1.776 64.988 63.200 0.020 0.000 1.091 339 S HN -0.272 7.984 8.310 0.015 0.063 0.453 340 N N 0.564 119.263 118.700 -0.001 0.000 2.430 340 N HA -0.210 4.519 4.740 -0.019 0.000 0.186 340 N C -0.036 175.493 175.510 0.032 0.000 1.032 340 N CA 1.475 54.523 53.050 -0.003 0.000 0.893 340 N CB 0.247 38.722 38.487 -0.019 0.000 0.957 340 N HN 0.263 8.640 8.380 -0.005 0.000 0.442 341 E N -2.562 117.664 120.200 0.043 0.000 2.366 341 E HA -0.067 4.495 4.350 0.092 -0.157 0.266 341 E C -1.367 175.285 176.600 0.087 0.000 1.051 341 E CA 0.150 56.596 56.400 0.077 0.000 0.884 341 E CB 0.816 30.562 29.700 0.076 0.000 1.006 341 E HN -0.509 7.820 8.360 0.032 0.049 0.417 342 I N 0.300 120.940 120.570 0.117 0.000 2.752 342 I HA 0.161 4.382 4.170 0.085 0.000 0.295 342 I C -2.502 173.680 176.117 0.108 0.000 1.219 342 I CA -1.010 60.352 61.300 0.103 0.000 1.030 342 I CB 4.393 42.457 38.000 0.106 0.000 1.259 342 I HN -0.195 8.106 8.210 0.150 0.000 0.423 343 T N 2.282 116.878 114.554 0.070 0.000 3.038 343 T HA 0.216 4.785 4.350 0.024 -0.205 0.344 343 T C 0.209 174.921 174.700 0.020 0.000 1.054 343 T CA -1.802 60.316 62.100 0.029 0.000 1.092 343 T CB 0.113 68.982 68.868 0.001 0.000 1.031 343 T HN -0.050 8.227 8.240 0.062 0.000 0.482 344 L N 7.622 128.861 121.223 0.026 0.000 2.615 344 L HA -0.289 4.191 4.340 0.035 -0.119 0.284 344 L C 0.205 177.079 176.870 0.007 0.000 1.237 344 L CA 1.832 56.687 54.840 0.025 0.000 0.905 344 L CB -0.481 41.598 42.059 0.033 0.000 1.149 344 L HN 0.221 8.491 8.230 0.033 -0.020 0.499 345 K N 6.269 126.674 120.400 0.009 0.000 2.183 345 K HA 0.175 4.493 4.320 -0.004 0.000 0.218 345 K C -0.994 175.606 176.600 0.000 0.000 1.025 345 K CA 0.674 56.962 56.287 0.002 0.000 0.944 345 K CB 0.901 33.404 32.500 0.005 0.000 0.936 345 K HN 0.858 9.117 8.250 0.014 0.000 0.460 346 S N -5.466 110.235 115.700 0.002 0.000 2.841 346 S HA 0.104 4.575 4.470 0.001 0.000 0.283 346 S C -2.257 172.342 174.600 -0.002 0.000 0.839 346 S CA -0.961 57.238 58.200 -0.000 0.000 0.843 346 S CB 0.219 63.417 63.200 -0.002 0.000 1.059 346 S HN -0.560 7.752 8.310 0.003 0.000 0.502 347 P HA -0.003 4.413 4.420 -0.008 0.000 0.203 347 P C -1.471 175.825 177.300 -0.007 0.000 1.211 347 P CA 1.238 64.333 63.100 -0.007 0.000 0.913 347 P CB 0.223 31.917 31.700 -0.010 0.000 0.745 348 L N 0.000 121.219 121.223 -0.007 0.000 2.949 348 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 348 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 348 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 348 L HN 0.000 8.226 8.230 -0.007 0.000 0.502