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 1qbh_1_A DATA FIRST_RESID 263 DATA SEQUENCE GSHMQTHAAR MRTFMYWPSS VPVQPEQLAS AGFYYVGRND DVKCFCCDGG DATA SEQUENCE LRCWESGDDP WVEHAKWFPR CEFLIRMKGQ EFVDEIQGRY PHLLEQLLST DATA SEQUENCE S 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 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 263 G C 0.000 174.933 174.900 0.054 0.000 0.946 263 G CA 0.000 45.114 45.100 0.023 0.000 0.502 264 S N 0.442 116.164 115.700 0.037 0.000 2.599 264 S HA 0.170 4.714 4.470 0.123 0.000 0.294 264 S C -1.338 173.305 174.600 0.071 0.000 1.094 264 S CA -0.759 57.489 58.200 0.080 0.000 0.931 264 S CB 1.334 64.570 63.200 0.060 0.000 1.093 264 S HN 0.194 8.490 8.310 -0.024 0.000 0.488 265 H N 4.277 123.306 119.070 -0.069 0.000 2.628 265 H HA 0.258 4.707 4.556 -0.178 0.000 0.250 265 H C -1.541 173.712 175.328 -0.125 0.000 1.442 265 H CA -0.096 55.883 56.048 -0.116 0.000 1.282 265 H CB -0.376 29.353 29.762 -0.055 0.000 1.487 265 H HN 0.590 8.996 8.280 0.210 0.000 0.544 266 M N -0.009 119.507 119.600 -0.140 0.000 3.039 266 M HA 0.232 4.667 4.480 -0.075 0.000 0.442 266 M C -1.626 174.501 176.300 -0.289 0.000 1.408 266 M CA -0.273 54.964 55.300 -0.105 0.000 0.804 266 M CB 1.146 33.795 32.600 0.081 0.000 1.471 266 M HN -0.513 7.630 8.290 -0.245 0.000 0.516 267 Q N -4.624 114.887 119.800 -0.482 0.000 2.055 267 Q HA 0.291 4.375 4.340 -0.426 0.000 0.226 267 Q C -1.768 174.002 176.000 -0.384 0.000 0.805 267 Q CA -0.500 54.981 55.803 -0.537 0.000 1.072 267 Q CB 1.083 29.358 28.738 -0.772 0.000 1.219 267 Q HN -0.071 7.856 8.270 -0.463 0.066 0.451 268 T N -3.303 110.971 114.554 -0.466 0.000 2.598 268 T HA 0.240 4.446 4.350 -0.240 0.000 0.289 268 T C -0.039 174.401 174.700 -0.435 0.000 1.056 268 T CA -2.483 59.404 62.100 -0.355 0.000 1.088 268 T CB 0.766 69.448 68.868 -0.310 0.000 1.519 268 T HN -0.637 7.193 8.240 -0.684 0.000 0.488 269 H N -3.110 115.955 119.070 -0.008 0.000 5.124 269 H HA -0.395 4.163 4.556 0.004 0.000 0.068 269 H C -1.378 173.947 175.328 -0.005 0.000 0.548 269 H CA 1.945 57.996 56.048 0.006 0.000 1.054 269 H CB -1.242 28.535 29.762 0.025 0.000 0.498 269 H HN 0.611 8.868 8.280 -0.039 0.000 0.739 270 A N -3.153 119.810 122.820 0.239 0.000 2.380 270 A HA -0.087 4.270 4.320 0.062 0.000 0.178 270 A C 0.512 178.183 177.584 0.145 0.000 2.395 270 A CA 0.447 52.575 52.037 0.151 0.000 1.371 270 A CB 0.353 19.433 19.000 0.134 0.000 1.141 270 A HN 0.090 8.195 8.150 0.119 0.117 0.399 271 A N 1.619 124.565 122.820 0.210 0.000 1.909 271 A HA -0.506 3.957 4.320 0.238 0.000 0.221 271 A C 2.060 179.751 177.584 0.178 0.000 1.223 271 A CA 3.272 55.415 52.037 0.176 0.000 0.658 271 A CB -0.724 18.311 19.000 0.059 0.000 0.831 271 A HN -0.018 8.386 8.150 0.424 0.000 0.462 272 R N -2.666 117.892 120.500 0.097 0.000 2.140 272 R HA -0.373 4.266 4.340 0.239 -0.155 0.250 272 R C 2.038 178.450 176.300 0.186 0.000 1.150 272 R CA 3.165 59.314 56.100 0.083 0.000 0.966 272 R CB -0.111 30.081 30.300 -0.180 0.000 0.869 272 R HN -0.068 8.200 8.270 -0.003 0.000 0.445 273 M N -4.840 114.831 119.600 0.119 0.000 2.428 273 M HA -0.031 4.639 4.480 0.316 0.000 0.239 273 M C -0.108 176.231 176.300 0.064 0.000 1.121 273 M CA 0.577 55.933 55.300 0.093 0.000 1.019 273 M CB 0.310 32.831 32.600 -0.132 0.000 1.485 273 M HN 0.080 8.260 8.290 0.066 0.149 0.484 274 R N -2.381 118.185 120.500 0.108 0.000 2.275 274 R HA -0.155 4.210 4.340 0.041 0.000 0.199 274 R C 0.849 177.217 176.300 0.113 0.000 0.989 274 R CA 2.126 58.282 56.100 0.093 0.000 1.016 274 R CB 0.713 31.093 30.300 0.132 0.000 0.918 274 R HN -0.140 8.009 8.270 0.142 0.205 0.473 275 T N -1.671 112.985 114.554 0.170 0.000 3.004 275 T HA 0.154 4.828 4.350 0.170 -0.222 0.266 275 T C -0.048 174.727 174.700 0.124 0.000 0.986 275 T CA 0.330 62.541 62.100 0.185 0.000 0.902 275 T CB 0.351 69.356 68.868 0.228 0.000 1.118 275 T HN -0.658 7.670 8.240 0.223 0.046 0.522 276 F N 3.230 123.088 119.950 -0.152 0.000 2.811 276 F HA -0.020 4.143 4.527 -0.696 -0.053 0.301 276 F C -0.907 174.486 175.800 -0.677 0.000 1.151 276 F CA 0.244 57.955 58.000 -0.480 0.000 1.412 276 F CB -0.367 38.464 39.000 -0.281 0.000 1.113 276 F HN -0.430 7.886 8.300 0.229 0.122 0.579 277 M N -1.894 117.514 119.600 -0.320 0.000 3.686 277 M HA -0.215 3.777 4.480 -0.813 0.000 0.292 277 M C -1.942 173.926 176.300 -0.721 0.000 1.238 277 M CA 2.709 57.622 55.300 -0.646 0.000 1.051 277 M CB 1.200 33.534 32.600 -0.444 0.000 0.975 277 M HN -0.408 7.688 8.290 -0.163 0.096 0.657 278 Y N -9.601 110.496 120.300 -0.339 0.000 2.851 278 Y HA 0.204 3.972 4.550 -1.304 0.000 0.359 278 Y C -1.294 174.578 175.900 -0.047 0.000 1.231 278 Y CA -2.241 55.524 58.100 -0.559 0.000 1.106 278 Y CB 0.077 38.340 38.460 -0.330 0.000 1.409 278 Y HN -0.277 7.945 8.280 -0.098 0.000 0.454 279 W N -2.039 119.497 121.300 0.393 0.000 2.850 279 W HA 0.404 5.238 4.660 0.291 0.000 0.260 279 W C -1.217 175.397 176.519 0.158 0.000 1.129 279 W CA -0.012 57.511 57.345 0.295 0.000 1.587 279 W CB -1.181 28.524 29.460 0.407 0.000 1.041 279 W HN 0.147 8.217 8.180 -0.182 0.000 0.614 280 P HA 0.134 4.617 4.420 0.105 0.000 0.197 280 P C -0.177 177.030 177.300 -0.155 0.000 1.188 280 P CA 0.672 63.821 63.100 0.082 0.000 0.873 280 P CB 0.536 32.278 31.700 0.070 0.000 0.712 281 S N -1.848 113.677 115.700 -0.291 0.000 3.009 281 S HA 0.113 3.906 4.470 -1.128 0.000 0.254 281 S C -1.755 172.495 174.600 -0.583 0.000 1.004 281 S CA -0.019 57.800 58.200 -0.636 0.000 1.119 281 S CB 1.219 64.215 63.200 -0.341 0.000 1.075 281 S HN -0.186 8.029 8.310 -0.159 0.000 0.618 282 S N -1.696 113.868 115.700 -0.227 0.000 2.744 282 S HA 0.049 4.706 4.470 0.312 0.000 0.284 282 S C -2.260 172.323 174.600 -0.027 0.000 0.979 282 S CA -0.042 58.191 58.200 0.055 0.000 0.870 282 S CB 2.122 65.350 63.200 0.047 0.000 1.094 282 S HN -0.700 7.507 8.310 -0.173 0.000 0.458 283 V N 3.699 123.578 119.914 -0.059 0.000 2.304 283 V HA 0.298 4.372 4.120 -0.077 0.000 0.262 283 V C -0.968 175.124 176.094 -0.002 0.000 1.061 283 V CA -3.891 58.359 62.300 -0.082 0.000 0.872 283 V CB 0.897 32.605 31.823 -0.192 0.000 1.077 283 V HN 0.401 8.585 8.190 -0.010 0.000 0.480 284 P HA 0.207 4.613 4.420 -0.024 0.000 0.255 284 P C -1.378 175.863 177.300 -0.099 0.000 1.357 284 P CA 0.207 63.278 63.100 -0.048 0.000 0.839 284 P CB 0.408 32.078 31.700 -0.049 0.000 1.356 285 V N -0.380 119.448 119.914 -0.143 0.000 5.142 285 V HA -0.156 3.822 4.120 -0.236 0.000 0.146 285 V C -0.080 175.942 176.094 -0.121 0.000 1.388 285 V CA 0.060 62.221 62.300 -0.232 0.000 1.215 285 V CB 0.771 32.262 31.823 -0.554 0.000 1.360 285 V HN -0.496 7.533 8.190 -0.083 0.111 0.377 286 Q N -2.550 117.189 119.800 -0.102 0.000 2.932 286 Q HA 0.376 4.672 4.340 -0.074 0.000 0.248 286 Q C -1.895 174.028 176.000 -0.128 0.000 0.982 286 Q CA -2.693 53.062 55.803 -0.081 0.000 0.730 286 Q CB 0.242 28.954 28.738 -0.042 0.000 1.249 286 Q HN -0.022 8.184 8.270 -0.107 0.000 0.476 287 P HA -0.119 4.098 4.420 -0.338 0.000 0.233 287 P C 0.867 177.830 177.300 -0.562 0.000 1.167 287 P CA 1.488 64.299 63.100 -0.482 0.000 0.770 287 P CB 0.131 31.405 31.700 -0.709 0.000 0.837 288 E N -2.412 117.602 120.200 -0.310 0.000 2.216 288 E HA -0.170 4.011 4.350 -0.282 0.000 0.192 288 E C 1.398 177.902 176.600 -0.160 0.000 0.988 288 E CA 1.962 58.229 56.400 -0.222 0.000 0.834 288 E CB -0.272 29.360 29.700 -0.115 0.000 0.772 288 E HN 0.430 8.620 8.360 -0.219 0.039 0.479 289 Q N -2.363 117.358 119.800 -0.132 0.000 2.250 289 Q HA -0.162 4.196 4.340 0.031 0.000 0.200 289 Q C 2.160 177.963 176.000 -0.329 0.000 0.941 289 Q CA 2.499 58.251 55.803 -0.084 0.000 0.872 289 Q CB 0.918 29.682 28.738 0.044 0.000 0.965 289 Q HN -0.252 7.796 8.270 -0.142 0.137 0.480 290 L N -0.040 120.998 121.223 -0.308 0.000 2.042 290 L HA -0.364 3.698 4.340 -0.464 0.000 0.210 290 L C 1.586 178.329 176.870 -0.212 0.000 1.076 290 L CA 3.155 57.836 54.840 -0.266 0.000 0.749 290 L CB -1.025 41.058 42.059 0.039 0.000 0.893 290 L HN -0.152 7.863 8.230 -0.240 0.071 0.432 291 A N -4.367 118.303 122.820 -0.249 0.000 2.178 291 A HA -0.060 4.219 4.320 -0.248 -0.108 0.218 291 A C 1.009 178.507 177.584 -0.142 0.000 1.157 291 A CA 2.176 54.058 52.037 -0.259 0.000 0.689 291 A CB -0.477 18.305 19.000 -0.364 0.000 0.787 291 A HN -0.495 7.458 8.150 -0.319 0.005 0.465 292 S N -1.878 113.741 115.700 -0.135 0.000 2.527 292 S HA 0.053 4.638 4.470 0.191 0.000 0.227 292 S C 0.613 175.080 174.600 -0.222 0.000 1.059 292 S CA 1.673 59.899 58.200 0.043 0.000 0.919 292 S CB 1.486 64.847 63.200 0.268 0.000 0.805 292 S HN -0.310 7.648 8.310 -0.252 0.201 0.500 293 A N -1.204 121.043 122.820 -0.955 0.000 2.067 293 A HA -0.022 3.243 4.320 -1.759 0.000 0.217 293 A C 0.748 177.905 177.584 -0.711 0.000 1.156 293 A CA 0.950 52.152 52.037 -1.391 0.000 0.683 293 A CB 0.747 18.647 19.000 -1.834 0.000 0.808 293 A HN -0.140 7.390 8.150 -0.874 0.095 0.455 294 G N -2.755 105.995 108.800 -0.083 0.000 2.309 294 G HA2 -0.210 4.056 3.960 0.379 0.000 0.183 294 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.183 294 G C -1.485 173.572 174.900 0.261 0.000 1.063 294 G CA -0.216 44.987 45.100 0.172 0.000 0.768 294 G HN 0.133 8.388 8.290 -0.058 0.000 0.490 295 F N -1.099 118.834 119.950 -0.029 0.000 2.643 295 F HA 0.309 4.941 4.527 0.132 -0.026 0.314 295 F C -0.824 175.157 175.800 0.302 0.000 1.096 295 F CA -1.727 56.358 58.000 0.143 0.000 0.953 295 F CB 4.054 43.168 39.000 0.190 0.000 1.345 295 F HN -0.449 8.055 8.300 0.339 0.000 0.468 296 Y N 1.520 122.170 120.300 0.583 0.000 2.734 296 Y HA -0.415 4.501 4.550 0.291 -0.192 0.086 296 Y C -0.715 175.235 175.900 0.083 0.000 1.850 296 Y CA 0.435 58.720 58.100 0.308 0.000 1.222 296 Y CB -1.618 37.000 38.460 0.262 0.000 1.866 296 Y HN 0.618 9.569 8.280 1.118 0.000 0.293 297 Y N 2.708 123.065 120.300 0.094 0.000 2.884 297 Y HA -0.568 4.270 4.550 0.162 -0.192 0.483 297 Y C -1.380 174.649 175.900 0.216 0.000 1.209 297 Y CA 2.768 60.927 58.100 0.098 0.000 2.681 297 Y CB -2.169 36.200 38.460 -0.152 0.000 0.894 297 Y HN -0.275 8.041 8.280 0.218 0.094 0.529 298 V N -0.717 119.339 119.914 0.237 0.000 3.647 298 V HA -0.032 4.342 4.120 0.423 0.000 0.279 298 V C 0.327 176.137 176.094 -0.473 0.000 1.314 298 V CA 0.503 62.832 62.300 0.048 0.000 1.125 298 V CB 0.086 31.902 31.823 -0.011 0.000 0.907 298 V HN -0.131 8.002 8.190 0.164 0.155 0.434 299 G N -0.017 108.652 108.800 -0.218 0.000 2.630 299 G HA2 0.117 3.840 3.960 -0.516 0.000 0.223 299 G HA3 0.117 3.937 3.960 -0.219 0.008 0.223 299 G C -1.914 172.812 174.900 -0.289 0.000 1.434 299 G CA -1.731 43.156 45.100 -0.354 0.000 1.057 299 G HN -0.654 7.579 8.290 0.066 0.096 0.570 300 R N 0.135 120.567 120.500 -0.114 0.000 2.510 300 R HA 0.175 4.612 4.340 0.161 0.000 0.287 300 R C -0.599 175.735 176.300 0.058 0.000 1.084 300 R CA -1.144 54.989 56.100 0.055 0.000 0.934 300 R CB 1.550 31.912 30.300 0.104 0.000 1.201 300 R HN 0.119 8.268 8.270 -0.157 0.027 0.431 301 N N 4.493 123.261 118.700 0.113 0.000 2.639 301 N HA -0.449 4.493 4.740 0.115 -0.133 0.188 301 N C 0.194 175.782 175.510 0.129 0.000 0.541 301 N CA 3.353 56.467 53.050 0.106 0.000 1.646 301 N CB -1.430 37.103 38.487 0.077 0.000 1.456 301 N HN 0.610 9.081 8.380 0.151 0.000 0.391 302 D N 0.696 121.166 120.400 0.115 0.000 3.234 302 D HA 0.105 4.897 4.640 0.254 0.000 0.281 302 D C 0.015 176.417 176.300 0.169 0.000 1.405 302 D CA 0.845 54.953 54.000 0.180 0.000 1.115 302 D CB 1.169 42.052 40.800 0.139 0.000 1.198 302 D HN 0.094 8.506 8.370 0.069 0.000 0.388 303 D N 1.872 122.288 120.400 0.027 0.000 2.767 303 D HA 0.058 4.626 4.640 -0.120 0.000 0.231 303 D C 0.372 176.537 176.300 -0.225 0.000 1.105 303 D CA 0.054 53.986 54.000 -0.113 0.000 1.024 303 D CB -1.569 39.140 40.800 -0.152 0.000 1.123 303 D HN 0.233 8.616 8.370 0.021 0.000 0.470 304 V N -3.614 116.154 119.914 -0.244 0.000 3.099 304 V HA -0.529 3.746 4.120 -0.177 -0.260 0.268 304 V C -0.377 175.409 176.094 -0.514 0.000 0.988 304 V CA 0.924 62.997 62.300 -0.379 0.000 1.157 304 V CB -2.025 29.488 31.823 -0.516 0.000 0.771 304 V HN 0.005 8.069 8.190 -0.096 0.069 0.439 305 K N 4.151 124.375 120.400 -0.292 0.000 2.296 305 K HA -0.086 4.243 4.320 -0.310 -0.195 0.200 305 K C 0.105 176.589 176.600 -0.192 0.000 1.048 305 K CA 0.894 57.038 56.287 -0.239 0.000 0.966 305 K CB 0.394 32.822 32.500 -0.119 0.000 0.754 305 K HN -0.148 7.990 8.250 -0.187 0.000 0.466 306 C N -4.023 115.144 119.300 -0.221 0.000 0.168 306 C HA -0.292 3.937 4.460 -0.385 0.000 0.017 306 C C -1.637 173.334 174.990 -0.030 0.000 0.171 306 C CA -0.459 58.450 59.018 -0.182 0.000 0.499 306 C CB -1.337 26.397 27.740 -0.011 0.000 3.212 306 C HN -0.560 7.578 8.230 -0.267 -0.068 1.118 307 F N -0.840 119.270 119.950 0.266 0.000 2.479 307 F HA 0.232 4.851 4.527 0.154 0.000 0.280 307 F C 1.142 177.057 175.800 0.192 0.000 0.982 307 F CA 1.058 59.192 58.000 0.223 0.000 1.276 307 F CB 0.431 39.583 39.000 0.252 0.000 1.137 307 F HN 0.362 8.823 8.300 0.268 0.000 0.660 308 C N -2.878 116.720 119.300 0.497 0.000 2.590 308 C HA -0.058 4.553 4.460 0.251 0.000 0.272 308 C C -0.234 174.865 174.990 0.181 0.000 1.338 308 C CA -0.567 58.640 59.018 0.314 0.000 1.746 308 C CB 0.745 28.711 27.740 0.377 0.000 2.020 308 C HN 0.135 8.769 8.230 0.674 0.000 0.531 309 C N 0.921 120.315 119.300 0.157 0.000 2.611 309 C HA -0.159 4.500 4.460 -0.005 -0.202 0.416 309 C C 0.771 175.791 174.990 0.049 0.000 1.366 309 C CA 1.941 60.991 59.018 0.052 0.000 1.761 309 C CB -0.433 27.324 27.740 0.028 0.000 2.619 309 C HN -0.209 8.133 8.230 0.236 0.029 0.606 310 D N 5.818 126.233 120.400 0.025 0.000 2.354 310 D HA 0.027 4.685 4.640 0.030 0.000 0.209 310 D C 0.313 176.618 176.300 0.009 0.000 1.015 310 D CA 0.943 54.957 54.000 0.022 0.000 0.867 310 D CB 1.425 42.236 40.800 0.018 0.000 0.933 310 D HN 0.014 8.389 8.370 0.008 0.000 0.520 311 G N -2.441 106.368 108.800 0.015 0.000 4.876 311 G HA2 0.232 4.163 3.960 -0.048 0.000 0.219 311 G HA3 0.232 4.220 3.960 0.046 0.000 0.219 311 G C -1.204 173.681 174.900 -0.025 0.000 0.877 311 G CA -0.205 44.894 45.100 -0.001 0.000 0.718 311 G HN -0.783 7.478 8.290 0.033 0.049 0.518 312 G N 0.142 108.872 108.800 -0.117 0.000 2.400 312 G HA2 0.476 4.412 3.960 -0.039 0.000 0.301 312 G HA3 0.476 4.471 3.960 -0.173 -0.139 0.301 312 G C -2.066 172.495 174.900 -0.565 0.000 1.154 312 G CA -0.889 44.078 45.100 -0.222 0.000 0.852 312 G HN -0.563 7.668 8.290 -0.097 0.000 0.511 313 L N -0.220 120.385 121.223 -1.029 0.000 2.461 313 L HA 0.287 4.185 4.340 -0.737 0.000 0.242 313 L C -1.812 174.488 176.870 -0.950 0.000 1.143 313 L CA -0.750 53.412 54.840 -1.129 0.000 0.984 313 L CB 4.213 45.394 42.059 -1.464 0.000 1.573 313 L HN -0.042 7.595 8.230 -0.988 0.000 0.404 314 R N -2.895 117.129 120.500 -0.793 0.000 2.668 314 R HA 0.290 4.643 4.340 0.022 0.000 0.272 314 R C -1.392 174.727 176.300 -0.302 0.000 1.019 314 R CA -0.449 55.418 56.100 -0.388 0.000 0.894 314 R CB 2.111 32.105 30.300 -0.510 0.000 1.228 314 R HN -0.188 7.599 8.270 -0.807 0.000 0.460 315 C N 0.358 119.607 119.300 -0.085 0.000 4.183 315 C HA 0.274 4.729 4.460 -0.009 0.000 0.332 315 C C -1.277 173.789 174.990 0.127 0.000 2.007 315 C CA -0.065 58.981 59.018 0.047 0.000 1.657 315 C CB 2.517 30.384 27.740 0.212 0.000 3.022 315 C HN 0.784 9.329 8.230 -0.125 -0.390 0.579 316 W N 1.844 123.206 121.300 0.103 0.000 2.379 316 W HA -0.416 4.408 4.660 0.042 -0.140 0.357 316 W C -0.275 176.276 176.519 0.054 0.000 0.705 316 W CA 1.239 58.616 57.345 0.054 0.000 0.650 316 W CB -1.706 27.773 29.460 0.031 0.000 1.093 316 W HN -0.274 7.895 8.180 -0.365 -0.208 0.555 317 E N 4.200 124.581 120.200 0.300 0.000 2.332 317 E HA -0.058 4.391 4.350 0.164 0.000 0.257 317 E C 0.573 177.267 176.600 0.157 0.000 0.786 317 E CA 0.195 56.706 56.400 0.185 0.000 1.380 317 E CB 1.017 30.791 29.700 0.125 0.000 1.300 317 E HN -0.182 8.478 8.360 0.288 -0.126 0.536 318 S N 0.347 116.120 115.700 0.121 0.000 2.080 318 S HA 0.058 4.573 4.470 0.075 0.000 0.162 318 S C -0.166 174.477 174.600 0.071 0.000 1.618 318 S CA -0.781 57.468 58.200 0.082 0.000 1.200 318 S CB -0.635 62.602 63.200 0.061 0.000 1.135 318 S HN -0.060 8.680 8.310 0.122 -0.356 0.455 319 G N 3.860 112.698 108.800 0.065 0.000 2.298 319 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.287 319 G HA3 -0.275 3.697 3.960 0.019 0.000 0.287 319 G C -1.277 173.670 174.900 0.077 0.000 1.075 319 G CA 0.365 45.484 45.100 0.031 0.000 0.960 319 G HN -0.117 8.216 8.290 0.071 0.000 0.502 320 D N -0.255 120.244 120.400 0.166 0.000 2.388 320 D HA 0.034 4.761 4.640 0.145 0.000 0.254 320 D C -1.025 175.449 176.300 0.290 0.000 1.111 320 D CA -0.951 53.176 54.000 0.211 0.000 0.993 320 D CB 1.592 42.531 40.800 0.231 0.000 1.118 320 D HN -0.382 8.120 8.370 0.220 0.000 0.502 321 D N -0.380 120.167 120.400 0.244 0.000 2.329 321 D HA 0.186 4.971 4.640 0.242 0.000 0.246 321 D C 0.375 176.809 176.300 0.224 0.000 1.111 321 D CA -1.471 52.685 54.000 0.261 0.000 0.941 321 D CB 1.189 42.163 40.800 0.289 0.000 1.169 321 D HN 0.095 8.577 8.370 0.187 0.000 0.441 322 P HA 0.023 3.897 4.420 -0.911 0.000 0.236 322 P C 0.824 177.814 177.300 -0.517 0.000 1.177 322 P CA 1.627 64.379 63.100 -0.579 0.000 0.773 322 P CB 0.317 31.506 31.700 -0.852 0.000 0.878 323 W N -2.614 118.608 121.300 -0.131 0.000 2.539 323 W HA -0.048 4.643 4.660 0.052 0.000 0.281 323 W C 1.671 178.249 176.519 0.099 0.000 1.220 323 W CA 1.665 59.062 57.345 0.087 0.000 1.332 323 W CB 0.032 29.620 29.460 0.214 0.000 1.095 323 W HN -0.274 7.948 8.180 0.193 0.074 0.571 324 V N -5.289 114.806 119.914 0.301 0.000 2.548 324 V HA -0.318 3.800 4.120 -0.003 0.000 0.249 324 V C 1.181 177.103 176.094 -0.286 0.000 1.055 324 V CA 2.559 64.894 62.300 0.058 0.000 1.065 324 V CB -0.328 31.575 31.823 0.132 0.000 0.681 324 V HN -0.559 7.825 8.190 0.324 0.000 0.462 325 E N -0.838 119.128 120.200 -0.390 0.000 2.028 325 E HA -0.292 3.434 4.350 -1.039 0.000 0.191 325 E C 0.323 176.208 176.600 -1.192 0.000 0.988 325 E CA 3.035 58.929 56.400 -0.843 0.000 0.799 325 E CB 0.227 29.597 29.700 -0.550 0.000 0.755 325 E HN -0.729 7.494 8.360 -0.225 0.002 0.447 326 H N -1.067 117.629 119.070 -0.624 0.000 2.638 326 H HA -0.015 4.230 4.556 -0.519 0.000 0.232 326 H C -1.774 173.029 175.328 -0.876 0.000 1.756 326 H CA -0.683 55.094 56.048 -0.453 0.000 1.234 326 H CB -1.887 27.932 29.762 0.096 0.000 1.616 326 H HN -0.319 7.622 8.280 -0.254 0.187 0.510 327 A N 1.380 123.486 122.820 -1.190 0.000 2.431 327 A HA 0.127 2.593 4.320 -3.090 0.000 0.221 327 A C -1.717 175.289 177.584 -0.962 0.000 1.291 327 A CA 0.581 51.650 52.037 -1.613 0.000 1.135 327 A CB 0.664 18.721 19.000 -1.572 0.000 1.095 327 A HN -0.561 6.775 8.150 -1.002 0.213 0.461 328 K N -2.309 117.536 120.400 -0.924 0.000 2.438 328 K HA 0.182 4.284 4.320 -0.363 0.000 0.206 328 K C 0.329 176.664 176.600 -0.441 0.000 1.081 328 K CA 0.446 56.376 56.287 -0.596 0.000 1.053 328 K CB 1.232 33.371 32.500 -0.601 0.000 0.908 328 K HN -0.220 7.254 8.250 -1.292 0.000 0.556 329 W N -3.101 118.042 121.300 -0.263 0.000 2.520 329 W HA 0.290 4.877 4.660 -0.121 0.000 0.272 329 W C -1.220 175.258 176.519 -0.067 0.000 0.984 329 W CA -1.614 55.637 57.345 -0.156 0.000 1.314 329 W CB 0.426 29.793 29.460 -0.156 0.000 0.945 329 W HN -0.892 6.684 8.180 -1.006 0.000 0.596 330 F N 0.670 120.678 119.950 0.097 0.000 2.541 330 F HA 0.279 5.041 4.527 0.072 -0.192 0.378 330 F C -1.203 174.594 175.800 -0.006 0.000 1.068 330 F CA -4.410 53.600 58.000 0.016 0.000 1.199 330 F CB -0.598 38.296 39.000 -0.176 0.000 1.091 330 F HN -0.607 7.553 8.300 -0.234 0.000 0.555 331 P HA 0.017 4.521 4.420 0.141 0.000 0.235 331 P C -1.204 176.115 177.300 0.030 0.000 1.177 331 P CA 0.393 63.563 63.100 0.117 0.000 0.785 331 P CB 0.783 32.524 31.700 0.068 0.000 0.885 332 R N -4.792 115.668 120.500 -0.067 0.000 2.739 332 R HA 0.138 4.313 4.340 -0.274 0.000 0.266 332 R C -2.465 173.655 176.300 -0.300 0.000 1.044 332 R CA 0.004 55.983 56.100 -0.201 0.000 0.885 332 R CB 3.087 33.338 30.300 -0.083 0.000 1.260 332 R HN -0.738 7.485 8.270 -0.019 0.036 0.477 333 C N 3.425 122.475 119.300 -0.417 0.000 3.277 333 C HA 0.201 4.693 4.460 -0.095 -0.089 0.352 333 C C -1.018 173.877 174.990 -0.159 0.000 0.998 333 C CA -0.067 58.780 59.018 -0.284 0.000 1.303 333 C CB 0.097 27.592 27.740 -0.407 0.000 1.698 333 C HN 0.750 8.730 8.230 -0.416 0.000 0.574 334 E N 5.835 126.033 120.200 -0.003 0.000 2.268 334 E HA -0.319 4.030 4.350 -0.001 0.000 0.195 334 E C 1.444 178.149 176.600 0.174 0.000 0.995 334 E CA 2.720 59.154 56.400 0.055 0.000 0.836 334 E CB -0.146 29.595 29.700 0.068 0.000 0.763 334 E HN 0.391 8.758 8.360 0.011 0.000 0.491 335 F N 0.289 120.286 119.950 0.079 0.000 2.046 335 F HA -0.226 4.374 4.527 0.122 0.000 0.297 335 F C 0.184 176.067 175.800 0.138 0.000 1.123 335 F CA 1.786 59.866 58.000 0.133 0.000 1.199 335 F CB -0.650 38.475 39.000 0.208 0.000 0.972 335 F HN -0.391 8.053 8.300 0.312 0.043 0.474 336 L N -2.027 119.354 121.223 0.263 0.000 2.592 336 L HA 0.067 4.656 4.340 0.414 0.000 0.227 336 L C 1.150 178.112 176.870 0.154 0.000 1.127 336 L CA -0.909 54.046 54.840 0.191 0.000 0.884 336 L CB 0.399 42.466 42.059 0.013 0.000 1.065 336 L HN -0.629 7.559 8.230 0.042 0.068 0.457 337 I N -1.101 119.510 120.570 0.067 0.000 3.456 337 I HA -0.322 3.838 4.170 -0.016 0.000 0.291 337 I C -0.030 176.133 176.117 0.077 0.000 1.307 337 I CA 1.132 62.442 61.300 0.016 0.000 1.333 337 I CB -0.289 37.686 38.000 -0.041 0.000 1.032 337 I HN -0.443 7.626 8.210 0.076 0.187 0.506 338 R N -0.402 120.176 120.500 0.130 0.000 2.036 338 R HA -0.162 4.230 4.340 0.087 0.000 0.216 338 R C 1.185 177.541 176.300 0.093 0.000 1.241 338 R CA 2.205 58.373 56.100 0.113 0.000 0.964 338 R CB -0.224 30.155 30.300 0.131 0.000 0.828 338 R HN -0.421 7.805 8.270 0.180 0.151 0.468 339 M N -2.114 117.548 119.600 0.103 0.000 2.492 339 M HA 0.157 4.658 4.480 0.036 0.000 0.255 339 M C 1.250 177.575 176.300 0.043 0.000 1.139 339 M CA 2.345 57.675 55.300 0.050 0.000 1.096 339 M CB -0.002 32.610 32.600 0.020 0.000 1.360 339 M HN -0.120 8.257 8.290 0.145 0.000 0.480 340 K N 0.115 120.588 120.400 0.121 0.000 2.099 340 K HA -0.026 4.353 4.320 0.097 0.000 0.203 340 K C 2.709 179.462 176.600 0.255 0.000 1.047 340 K CA 2.069 58.483 56.287 0.213 0.000 0.963 340 K CB -0.340 32.398 32.500 0.397 0.000 0.759 340 K HN -0.502 7.849 8.250 0.168 0.000 0.451 341 G N -2.393 106.517 108.800 0.184 0.000 2.679 341 G HA2 -0.046 4.019 3.960 0.175 0.000 0.212 341 G HA3 -0.046 3.981 3.960 0.061 -0.030 0.212 341 G C 0.176 175.130 174.900 0.089 0.000 1.137 341 G CA 1.304 46.479 45.100 0.126 0.000 0.787 341 G HN -0.424 7.966 8.290 0.169 0.001 0.534 342 Q N -2.641 117.207 119.800 0.079 0.000 2.189 342 Q HA 0.129 4.496 4.340 0.045 0.000 0.223 342 Q C -0.767 175.258 176.000 0.042 0.000 0.828 342 Q CA -0.081 55.752 55.803 0.050 0.000 0.967 342 Q CB 0.161 28.920 28.738 0.034 0.000 1.139 342 Q HN -0.279 7.991 8.270 0.086 0.051 0.497 343 E N -1.900 118.337 120.200 0.061 0.000 3.293 343 E HA 0.069 4.426 4.350 0.012 0.000 0.218 343 E C 0.524 177.160 176.600 0.059 0.000 1.112 343 E CA 0.410 56.824 56.400 0.023 0.000 1.642 343 E CB 1.631 31.311 29.700 -0.034 0.000 1.630 343 E HN -0.001 8.251 8.360 0.107 0.173 0.820 344 F N 2.306 122.207 119.950 -0.081 0.000 2.000 344 F HA -0.330 4.101 4.527 -0.160 0.000 0.296 344 F C 1.797 177.549 175.800 -0.080 0.000 1.159 344 F CA 2.360 60.296 58.000 -0.105 0.000 1.183 344 F CB 0.184 39.149 39.000 -0.057 0.000 0.959 344 F HN -0.189 8.107 8.300 0.162 0.102 0.490 345 V N -4.622 115.456 119.914 0.274 0.000 2.515 345 V HA -0.485 3.578 4.120 -0.095 0.000 0.250 345 V C 1.586 177.703 176.094 0.038 0.000 1.058 345 V CA 4.009 66.341 62.300 0.053 0.000 1.064 345 V CB -0.538 31.345 31.823 0.101 0.000 0.675 345 V HN -0.533 7.852 8.190 0.325 0.000 0.461 346 D N -2.266 118.170 120.400 0.061 0.000 2.218 346 D HA -0.284 4.365 4.640 0.015 0.000 0.204 346 D C 0.532 176.830 176.300 -0.003 0.000 0.976 346 D CA 3.028 57.042 54.000 0.023 0.000 0.853 346 D CB 0.001 40.815 40.800 0.023 0.000 0.939 346 D HN 0.337 8.759 8.370 0.095 0.005 0.481 347 E N -2.665 117.539 120.200 0.006 0.000 2.132 347 E HA -0.045 4.277 4.350 -0.047 0.000 0.193 347 E C 2.534 179.082 176.600 -0.087 0.000 0.951 347 E CA 1.507 57.889 56.400 -0.029 0.000 0.843 347 E CB 0.600 30.288 29.700 -0.020 0.000 0.807 347 E HN -0.594 7.685 8.360 0.056 0.115 0.467 348 I N 0.912 121.428 120.570 -0.089 0.000 2.286 348 I HA -0.357 3.557 4.170 -0.427 0.000 0.248 348 I C 1.632 177.472 176.117 -0.462 0.000 1.115 348 I CA 2.806 63.892 61.300 -0.357 0.000 1.392 348 I CB -0.064 37.682 38.000 -0.423 0.000 1.065 348 I HN 0.365 8.476 8.210 0.059 0.134 0.418 349 Q N -2.254 117.428 119.800 -0.195 0.000 2.378 349 Q HA -0.141 4.172 4.340 -0.045 0.000 0.205 349 Q C 1.830 177.777 176.000 -0.089 0.000 0.954 349 Q CA 2.137 57.888 55.803 -0.086 0.000 0.901 349 Q CB -0.643 28.089 28.738 -0.009 0.000 0.981 349 Q HN 0.563 8.614 8.270 -0.119 0.148 0.483 350 G N -1.666 107.067 108.800 -0.112 0.000 2.443 350 G HA2 -0.179 3.744 3.960 -0.061 0.000 0.219 350 G HA3 -0.179 3.778 3.960 -0.083 -0.047 0.219 350 G C 0.386 175.223 174.900 -0.105 0.000 1.131 350 G CA 1.045 46.092 45.100 -0.088 0.000 0.775 350 G HN -0.123 7.921 8.290 -0.122 0.173 0.547 351 R N -2.072 118.318 120.500 -0.182 0.000 2.223 351 R HA 0.027 4.305 4.340 -0.103 0.000 0.198 351 R C -0.274 175.993 176.300 -0.056 0.000 0.984 351 R CA 0.796 56.791 56.100 -0.174 0.000 1.018 351 R CB 1.033 31.140 30.300 -0.323 0.000 0.945 351 R HN -0.607 7.353 8.270 -0.263 0.152 0.479 352 Y N 0.160 120.335 120.300 -0.208 0.000 2.944 352 Y HA 0.381 4.589 4.550 -0.570 0.000 0.335 352 Y C -1.532 174.159 175.900 -0.348 0.000 1.075 352 Y CA -4.633 53.252 58.100 -0.359 0.000 1.240 352 Y CB -0.965 37.355 38.460 -0.233 0.000 1.167 352 Y HN -0.540 7.485 8.280 -0.136 0.173 0.555 353 P HA 0.022 4.410 4.420 -0.055 0.000 0.245 353 P C -1.195 176.059 177.300 -0.077 0.000 1.212 353 P CA 0.864 63.893 63.100 -0.118 0.000 0.774 353 P CB 0.443 32.092 31.700 -0.086 0.000 0.999 354 H N -6.993 112.092 119.070 0.026 0.000 2.505 354 H HA 0.119 4.672 4.556 -0.006 0.000 0.260 354 H C -0.861 174.445 175.328 -0.036 0.000 1.168 354 H CA -2.365 53.674 56.048 -0.015 0.000 0.945 354 H CB -1.304 28.432 29.762 -0.043 0.000 1.800 354 H HN -0.593 7.202 8.280 -0.674 0.080 0.586 355 L N 0.868 122.137 121.223 0.078 0.000 2.102 355 L HA -0.011 4.367 4.340 0.064 0.000 0.202 355 L C 0.302 177.214 176.870 0.070 0.000 1.076 355 L CA 0.507 55.395 54.840 0.082 0.000 0.761 355 L CB 0.598 42.723 42.059 0.110 0.000 0.921 355 L HN -0.596 7.587 8.230 0.035 0.068 0.444 356 L N -2.795 118.465 121.223 0.063 0.000 2.474 356 L HA -0.100 4.273 4.340 0.055 0.000 0.259 356 L C -0.296 176.601 176.870 0.045 0.000 1.232 356 L CA -0.534 54.337 54.840 0.052 0.000 0.821 356 L CB -0.001 42.083 42.059 0.041 0.000 1.108 356 L HN -0.456 7.810 8.230 0.059 0.000 0.495 357 E N -0.079 120.143 120.200 0.036 0.000 2.415 357 E HA -0.195 4.170 4.350 0.025 0.000 0.263 357 E C -0.445 176.168 176.600 0.021 0.000 0.995 357 E CA 0.317 56.733 56.400 0.026 0.000 0.915 357 E CB 0.313 30.026 29.700 0.023 0.000 0.951 357 E HN -0.127 8.255 8.360 0.036 0.000 0.449 358 Q N 3.063 122.871 119.800 0.014 0.000 1.900 358 Q HA 0.209 4.559 4.340 0.016 0.000 0.322 358 Q C -0.118 175.885 176.000 0.005 0.000 0.959 358 Q CA 0.714 56.523 55.803 0.010 0.000 0.866 358 Q CB 0.197 28.935 28.738 -0.000 0.000 1.196 358 Q HN 0.384 8.659 8.270 0.009 0.000 0.458 359 L N -8.251 112.971 121.223 -0.001 0.000 2.801 359 L HA 0.286 4.626 4.340 -0.000 0.000 0.264 359 L C -1.945 174.921 176.870 -0.007 0.000 1.086 359 L CA -0.354 54.484 54.840 -0.003 0.000 0.920 359 L CB 0.952 43.010 42.059 -0.003 0.000 1.529 359 L HN -0.580 7.646 8.230 -0.006 0.000 0.399 360 L N -1.720 119.498 121.223 -0.008 0.000 1.874 360 L HA 0.335 4.666 4.340 -0.014 0.000 0.101 360 L C -0.537 176.327 176.870 -0.010 0.000 1.555 360 L CA 1.297 56.130 54.840 -0.011 0.000 1.031 360 L CB 1.968 44.020 42.059 -0.012 0.000 2.011 360 L HN -0.022 8.205 8.230 -0.006 0.000 0.446 361 S N -0.969 114.726 115.700 -0.009 0.000 2.474 361 S HA 0.273 4.738 4.470 -0.008 0.000 0.224 361 S C -1.515 173.081 174.600 -0.006 0.000 1.209 361 S CA -0.296 57.900 58.200 -0.008 0.000 1.212 361 S CB 0.595 63.789 63.200 -0.009 0.000 1.137 361 S HN -0.213 8.092 8.310 -0.008 0.000 0.446 362 T N 0.152 114.703 114.554 -0.004 0.000 2.992 362 T HA 0.176 4.525 4.350 -0.002 0.000 0.299 362 T C -0.575 174.124 174.700 -0.002 0.000 1.027 362 T CA -0.189 61.909 62.100 -0.003 0.000 1.001 362 T CB 0.250 69.117 68.868 -0.001 0.000 1.005 362 T HN -0.324 7.913 8.240 -0.005 0.000 0.599 363 S N 0.000 115.699 115.700 -0.002 0.000 2.498 363 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 363 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 363 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 363 S HN 0.000 8.309 8.310 -0.002 0.000 0.517