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 1xbd_1_A DATA FIRST_RESID 247 DATA SEQUENCE TGcSVTATRA EEWSDRFNVT YSVSGSSAWT VNLALNGSQT IQASWNANVT DATA SEQUENCE GSGSTRTVTP NGSGNTFGVT VMKNGSSTTP AATcAGS 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 247 T HA 0.000 4.363 4.350 0.022 0.000 0.228 247 T C 0.000 174.713 174.700 0.022 0.000 1.109 247 T CA 0.000 62.112 62.100 0.020 0.000 1.349 247 T CB 0.000 68.877 68.868 0.016 0.000 0.612 248 G N 6.465 115.281 108.800 0.027 0.000 2.722 248 G HA2 -0.275 3.705 3.960 0.033 0.000 0.686 248 G HA3 -0.275 3.699 3.960 0.023 0.000 0.686 248 G C -1.101 173.816 174.900 0.029 0.000 1.282 248 G CA -0.426 44.690 45.100 0.028 0.000 0.817 248 G HN 0.104 8.412 8.290 0.030 0.000 0.605 249 c N 1.092 119.712 118.600 0.033 0.000 2.668 249 c HA 0.428 5.012 4.570 0.023 0.000 0.355 249 c C -1.120 172.974 174.090 0.006 0.000 1.277 249 c CA -2.459 53.886 56.329 0.025 0.000 1.787 249 c CB 2.717 45.254 42.510 0.045 0.000 2.233 249 c HN 0.313 8.565 8.230 0.036 0.000 0.495 250 S N -0.574 115.117 115.700 -0.014 0.000 2.685 250 S HA 0.310 4.773 4.470 -0.012 0.000 0.282 250 S C -2.081 172.487 174.600 -0.053 0.000 1.159 250 S CA -0.581 57.606 58.200 -0.023 0.000 0.833 250 S CB 2.544 65.735 63.200 -0.015 0.000 1.151 250 S HN 0.420 8.718 8.310 -0.020 0.000 0.485 251 V N 0.838 120.730 119.914 -0.037 0.000 2.686 251 V HA 0.937 5.276 4.120 -0.089 -0.272 0.306 251 V C 0.156 176.232 176.094 -0.030 0.000 1.065 251 V CA -2.176 60.100 62.300 -0.040 0.000 0.894 251 V CB 2.929 34.758 31.823 0.010 0.000 1.004 251 V HN 0.214 8.395 8.190 -0.016 0.000 0.424 252 T N 4.209 118.713 114.554 -0.084 0.000 2.807 252 T HA 0.328 4.605 4.350 -0.122 0.000 0.279 252 T C -1.660 172.850 174.700 -0.317 0.000 0.993 252 T CA -1.796 60.217 62.100 -0.146 0.000 0.970 252 T CB 1.609 70.406 68.868 -0.118 0.000 0.950 252 T HN 0.348 8.530 8.240 -0.097 0.000 0.441 253 A N 5.525 128.073 122.820 -0.454 0.000 2.323 253 A HA 0.599 4.569 4.320 -0.880 -0.178 0.305 253 A C -1.185 176.138 177.584 -0.435 0.000 1.275 253 A CA -1.437 50.106 52.037 -0.822 0.000 0.804 253 A CB 1.804 19.833 19.000 -1.619 0.000 1.152 253 A HN 0.262 8.222 8.150 -0.316 0.000 0.487 254 T N 5.647 120.020 114.554 -0.303 0.000 2.829 254 T HA 0.175 4.426 4.350 -0.165 0.000 0.282 254 T C -0.141 174.489 174.700 -0.116 0.000 0.990 254 T CA -0.644 61.353 62.100 -0.172 0.000 1.028 254 T CB 1.603 70.399 68.868 -0.119 0.000 0.951 254 T HN -0.085 7.970 8.240 -0.309 0.000 0.460 255 R N 7.515 127.964 120.500 -0.085 0.000 2.399 255 R HA -0.159 4.345 4.340 0.040 -0.139 0.324 255 R C -0.480 175.813 176.300 -0.012 0.000 1.030 255 R CA 0.475 56.562 56.100 -0.020 0.000 0.984 255 R CB -0.800 29.470 30.300 -0.050 0.000 0.961 255 R HN 0.485 8.694 8.270 -0.103 0.000 0.433 256 A N 6.588 129.429 122.820 0.034 0.000 1.849 256 A HA -0.096 4.214 4.320 -0.017 0.000 0.214 256 A C -1.100 176.457 177.584 -0.045 0.000 1.269 256 A CA 0.918 52.962 52.037 0.012 0.000 0.605 256 A CB 0.675 19.717 19.000 0.070 0.000 0.937 256 A HN 0.378 8.581 8.150 0.089 0.000 0.461 257 E N -1.067 119.115 120.200 -0.031 0.000 2.179 257 E HA 0.158 4.278 4.350 -0.383 0.000 0.275 257 E C -1.598 174.820 176.600 -0.304 0.000 0.945 257 E CA -1.029 55.181 56.400 -0.316 0.000 0.792 257 E CB 2.075 31.522 29.700 -0.423 0.000 1.125 257 E HN -0.032 8.384 8.360 0.094 0.000 0.397 258 E N 3.483 123.382 120.200 -0.502 0.000 2.224 258 E HA 0.235 4.644 4.350 0.099 0.000 0.265 258 E C -1.114 175.275 176.600 -0.352 0.000 0.878 258 E CA -0.739 55.543 56.400 -0.196 0.000 0.759 258 E CB 1.939 31.574 29.700 -0.108 0.000 1.164 258 E HN 0.216 8.188 8.360 -0.646 0.000 0.414 259 W N 3.605 124.972 121.300 0.113 0.000 3.164 259 W HA 0.330 5.025 4.660 0.058 0.000 0.325 259 W C -0.069 176.498 176.519 0.080 0.000 1.228 259 W CA -1.332 56.060 57.345 0.078 0.000 1.024 259 W CB 2.257 31.757 29.460 0.066 0.000 1.534 259 W HN 0.077 8.520 8.180 0.439 0.000 0.614 260 S N -0.731 115.166 115.700 0.328 0.000 2.605 260 S HA -0.110 4.456 4.470 0.160 0.000 0.217 260 S C -1.087 173.620 174.600 0.178 0.000 0.958 260 S CA 1.483 59.799 58.200 0.194 0.000 0.919 260 S CB 0.046 63.331 63.200 0.142 0.000 0.780 260 S HN 0.012 8.565 8.310 0.404 0.000 0.507 261 D N -2.408 118.122 120.400 0.216 0.000 2.331 261 D HA 0.057 4.768 4.640 0.118 0.000 0.300 261 D C -0.627 175.764 176.300 0.152 0.000 1.090 261 D CA 0.404 54.488 54.000 0.139 0.000 0.905 261 D CB 0.853 41.696 40.800 0.072 0.000 1.600 261 D HN -0.149 8.320 8.370 0.313 0.089 0.511 262 R N -2.936 117.690 120.500 0.210 0.000 2.740 262 R HA 0.208 4.701 4.340 0.106 -0.089 0.273 262 R C -2.166 174.338 176.300 0.341 0.000 0.998 262 R CA -0.777 55.414 56.100 0.151 0.000 0.900 262 R CB 3.109 33.409 30.300 0.001 0.000 1.223 262 R HN -0.758 7.687 8.270 0.292 0.000 0.466 263 F N -2.925 117.168 119.950 0.239 0.000 2.547 263 F HA 0.661 5.396 4.527 0.347 0.000 0.316 263 F C -2.237 173.708 175.800 0.242 0.000 1.121 263 F CA -2.428 55.722 58.000 0.250 0.000 0.911 263 F CB 2.178 41.258 39.000 0.134 0.000 1.179 263 F HN 0.202 8.204 8.300 -0.497 0.000 0.443 264 N N 1.486 120.424 118.700 0.397 0.000 2.463 264 N HA 0.572 5.559 4.740 0.180 -0.139 0.270 264 N C -0.416 175.310 175.510 0.360 0.000 1.205 264 N CA -0.875 52.374 53.050 0.331 0.000 0.974 264 N CB 1.749 40.512 38.487 0.460 0.000 1.197 264 N HN 0.006 8.671 8.380 0.476 0.000 0.504 265 V N -1.637 118.446 119.914 0.282 0.000 3.078 265 V HA 0.300 4.610 4.120 0.136 -0.109 0.311 265 V C -0.778 175.366 176.094 0.083 0.000 1.138 265 V CA -2.001 60.401 62.300 0.170 0.000 1.007 265 V CB 3.530 35.481 31.823 0.214 0.000 1.045 265 V HN 0.399 8.740 8.190 0.252 0.000 0.432 266 T N 4.705 119.197 114.554 -0.103 0.000 3.060 266 T HA 0.376 4.730 4.350 0.007 0.000 0.367 266 T C -0.592 173.891 174.700 -0.361 0.000 1.229 266 T CA -0.902 61.132 62.100 -0.109 0.000 1.104 266 T CB -0.207 68.644 68.868 -0.029 0.000 1.083 266 T HN -0.020 8.096 8.240 -0.206 0.000 0.524 267 Y N 7.437 127.434 120.300 -0.506 0.000 2.307 267 Y HA 0.529 5.115 4.550 -0.377 -0.263 0.324 267 Y C -0.645 174.840 175.900 -0.693 0.000 1.238 267 Y CA -0.532 57.178 58.100 -0.650 0.000 1.280 267 Y CB 2.218 40.127 38.460 -0.920 0.000 1.248 267 Y HN -0.101 7.973 8.280 -0.345 0.000 0.508 268 S N -2.315 113.235 115.700 -0.251 0.000 2.543 268 S HA 0.738 5.352 4.470 -0.071 -0.187 0.274 268 S C -1.857 172.652 174.600 -0.152 0.000 1.149 268 S CA -0.903 57.214 58.200 -0.139 0.000 0.866 268 S CB 3.333 66.489 63.200 -0.074 0.000 1.111 268 S HN -0.004 8.208 8.310 -0.164 0.000 0.457 269 V N 2.033 121.833 119.914 -0.191 0.000 2.735 269 V HA 0.899 5.113 4.120 -0.178 -0.200 0.310 269 V C -0.773 175.280 176.094 -0.069 0.000 1.061 269 V CA -2.362 59.791 62.300 -0.246 0.000 0.913 269 V CB 3.585 35.008 31.823 -0.667 0.000 1.005 269 V HN 0.051 8.176 8.190 -0.109 0.000 0.428 270 S N 4.057 119.743 115.700 -0.024 0.000 2.607 270 S HA 0.183 4.692 4.470 0.065 0.000 0.303 270 S C 0.690 175.326 174.600 0.060 0.000 1.086 270 S CA -1.259 56.962 58.200 0.036 0.000 0.995 270 S CB 1.122 64.335 63.200 0.021 0.000 1.084 270 S HN -0.072 8.211 8.310 -0.044 0.000 0.507 271 G N 4.658 113.506 108.800 0.079 0.000 3.047 271 G HA2 -0.208 3.790 3.960 0.064 0.000 0.203 271 G HA3 -0.208 3.798 3.960 0.077 0.000 0.203 271 G C -1.142 173.825 174.900 0.111 0.000 1.444 271 G CA 0.187 45.336 45.100 0.081 0.000 1.020 271 G HN 0.586 8.924 8.290 0.080 0.000 0.563 272 S N -0.863 114.940 115.700 0.172 0.000 2.685 272 S HA 0.304 4.855 4.470 0.135 0.000 0.282 272 S C -1.002 173.799 174.600 0.334 0.000 1.159 272 S CA -0.940 57.374 58.200 0.190 0.000 0.833 272 S CB 3.127 66.418 63.200 0.153 0.000 1.151 272 S HN -0.670 7.710 8.310 0.197 0.048 0.485 273 S N -0.747 115.069 115.700 0.193 0.000 2.514 273 S HA -0.000 4.877 4.470 0.476 -0.122 0.223 273 S C -0.043 174.285 174.600 -0.453 0.000 1.046 273 S CA 0.084 58.342 58.200 0.096 0.000 0.914 273 S CB 0.548 63.762 63.200 0.023 0.000 0.807 273 S HN 0.087 8.456 8.310 0.099 0.000 0.497 274 A N 3.938 126.614 122.820 -0.240 0.000 2.981 274 A HA 0.142 4.158 4.320 -0.506 0.000 0.280 274 A C -1.630 175.831 177.584 -0.205 0.000 1.743 274 A CA -0.318 51.524 52.037 -0.325 0.000 1.430 274 A CB -1.624 17.288 19.000 -0.146 0.000 1.085 274 A HN -0.202 7.907 8.150 -0.069 0.000 0.597 275 W N -1.639 119.647 121.300 -0.023 0.000 2.902 275 W HA 0.391 5.140 4.660 -0.009 -0.094 0.346 275 W C -1.397 175.097 176.519 -0.042 0.000 1.139 275 W CA -3.201 54.135 57.345 -0.015 0.000 1.139 275 W CB 1.767 31.236 29.460 0.014 0.000 1.439 275 W HN -0.427 6.807 8.180 -1.523 0.032 0.558 276 T N 2.994 117.810 114.554 0.437 0.000 2.947 276 T HA 0.234 4.731 4.350 0.244 0.000 0.337 276 T C -0.649 174.243 174.700 0.320 0.000 1.139 276 T CA -0.703 61.576 62.100 0.299 0.000 0.992 276 T CB 0.444 69.385 68.868 0.120 0.000 1.043 276 T HN 0.044 8.496 8.240 0.369 0.009 0.498 277 V N 8.732 128.892 119.914 0.411 0.000 2.364 277 V HA -0.138 4.204 4.120 0.067 -0.181 0.252 277 V C -1.239 174.890 176.094 0.058 0.000 1.075 277 V CA -0.960 61.427 62.300 0.144 0.000 1.033 277 V CB -1.320 30.577 31.823 0.123 0.000 1.116 277 V HN -0.067 8.523 8.190 0.665 0.000 0.488 278 N N 7.990 126.705 118.700 0.025 0.000 2.472 278 N HA 0.050 4.787 4.740 -0.004 0.000 0.277 278 N C -1.842 173.636 175.510 -0.053 0.000 1.081 278 N CA 0.226 53.272 53.050 -0.005 0.000 0.973 278 N CB 2.057 40.550 38.487 0.010 0.000 1.105 278 N HN -0.303 8.099 8.380 0.036 0.000 0.470 279 L N 2.619 123.800 121.223 -0.070 0.000 2.341 279 L HA 0.572 5.096 4.340 -0.117 -0.254 0.278 279 L C -1.518 175.333 176.870 -0.032 0.000 1.005 279 L CA -1.573 53.207 54.840 -0.099 0.000 0.818 279 L CB 3.120 45.079 42.059 -0.167 0.000 1.259 279 L HN 0.084 8.164 8.230 -0.051 0.120 0.418 280 A N 3.268 126.087 122.820 -0.003 0.000 3.000 280 A HA 0.293 4.619 4.320 0.010 0.000 0.315 280 A C -0.999 176.607 177.584 0.037 0.000 1.434 280 A CA -1.583 50.465 52.037 0.017 0.000 1.108 280 A CB -0.260 18.754 19.000 0.023 0.000 1.171 280 A HN 0.147 8.383 8.150 0.004 -0.083 0.524 281 L N 1.899 123.144 121.223 0.037 0.000 2.540 281 L HA -0.248 4.151 4.340 0.098 0.000 0.276 281 L C -0.214 176.692 176.870 0.060 0.000 1.212 281 L CA 0.448 55.326 54.840 0.064 0.000 0.893 281 L CB -0.847 41.242 42.059 0.050 0.000 1.138 281 L HN -0.377 7.864 8.230 0.019 0.000 0.491 282 N N 2.862 121.608 118.700 0.077 0.000 2.524 282 N HA 0.099 4.866 4.740 0.045 0.000 0.283 282 N C 0.086 175.631 175.510 0.059 0.000 1.142 282 N CA -0.006 53.079 53.050 0.058 0.000 0.984 282 N CB 0.957 39.478 38.487 0.056 0.000 1.155 282 N HN -0.053 8.554 8.380 0.103 -0.165 0.467 283 G N 2.287 111.112 108.800 0.043 0.000 2.552 283 G HA2 -0.317 3.663 3.960 0.032 0.000 0.265 283 G HA3 -0.317 3.671 3.960 0.047 0.000 0.265 283 G C -0.541 174.381 174.900 0.037 0.000 1.234 283 G CA 0.398 45.522 45.100 0.040 0.000 0.944 283 G HN 0.450 8.761 8.290 0.036 0.000 0.568 284 S N 1.825 117.547 115.700 0.037 0.000 2.577 284 S HA 0.223 4.707 4.470 0.024 0.000 0.239 284 S C -0.274 174.344 174.600 0.032 0.000 1.236 284 S CA -0.110 58.107 58.200 0.028 0.000 1.233 284 S CB -1.021 62.193 63.200 0.022 0.000 0.908 284 S HN 0.186 8.519 8.310 0.040 0.000 0.493 285 Q N 1.194 121.020 119.800 0.044 0.000 2.421 285 Q HA -0.097 4.269 4.340 0.043 0.000 0.255 285 Q C -0.391 175.615 176.000 0.011 0.000 1.013 285 Q CA 1.400 57.228 55.803 0.043 0.000 0.895 285 Q CB 1.182 29.968 28.738 0.081 0.000 1.271 285 Q HN -0.591 7.635 8.270 0.050 0.074 0.460 286 T N -2.560 111.985 114.554 -0.014 0.000 2.909 286 T HA 0.206 4.544 4.350 -0.020 0.000 0.299 286 T C -1.666 173.001 174.700 -0.055 0.000 1.073 286 T CA -2.184 59.900 62.100 -0.027 0.000 0.999 286 T CB 2.207 71.062 68.868 -0.020 0.000 1.098 286 T HN 0.207 8.433 8.240 -0.023 0.000 0.477 287 I N 2.653 123.191 120.570 -0.053 0.000 2.396 287 I HA 0.337 4.720 4.170 -0.097 -0.271 0.292 287 I C 0.114 176.201 176.117 -0.051 0.000 0.999 287 I CA -2.058 59.200 61.300 -0.070 0.000 1.310 287 I CB 0.138 38.097 38.000 -0.069 0.000 1.404 287 I HN 0.375 8.560 8.210 -0.041 0.000 0.496 288 Q N 7.087 126.858 119.800 -0.048 0.000 2.159 288 Q HA 0.094 4.421 4.340 -0.021 0.000 0.217 288 Q C -1.772 174.233 176.000 0.009 0.000 0.818 288 Q CA -0.685 55.105 55.803 -0.023 0.000 1.008 288 Q CB 1.396 30.116 28.738 -0.031 0.000 1.148 288 Q HN 0.234 8.466 8.270 -0.063 0.000 0.491 289 A N -0.794 122.031 122.820 0.009 0.000 2.599 289 A HA 0.189 4.565 4.320 0.093 0.000 0.294 289 A C -2.602 174.953 177.584 -0.048 0.000 1.055 289 A CA -0.189 51.896 52.037 0.079 0.000 0.683 289 A CB 1.940 21.084 19.000 0.241 0.000 1.278 289 A HN -0.538 7.532 8.150 -0.033 0.061 0.412 290 S N -0.564 115.133 115.700 -0.006 0.000 2.582 290 S HA 0.688 4.945 4.470 -0.698 -0.205 0.287 290 S C -1.044 173.562 174.600 0.009 0.000 1.146 290 S CA -0.321 57.732 58.200 -0.245 0.000 0.941 290 S CB 1.783 64.905 63.200 -0.130 0.000 1.115 290 S HN 0.011 8.420 8.310 0.166 0.000 0.458 291 W N 1.685 123.085 121.300 0.165 0.000 2.819 291 W HA 0.354 5.078 4.660 0.107 0.000 0.337 291 W C -0.822 175.826 176.519 0.215 0.000 1.077 291 W CA -1.202 56.232 57.345 0.147 0.000 1.226 291 W CB 1.500 31.032 29.460 0.121 0.000 1.419 291 W HN -0.169 7.272 8.180 -1.232 0.000 0.502 292 N N -0.038 118.865 118.700 0.339 0.000 2.800 292 N HA -0.487 4.383 4.740 0.216 0.000 0.250 292 N C -2.361 173.241 175.510 0.153 0.000 1.078 292 N CA 1.190 54.411 53.050 0.286 0.000 0.804 292 N CB -0.156 38.601 38.487 0.449 0.000 1.135 292 N HN 0.640 9.201 8.380 0.302 0.000 0.565 293 A N -6.216 116.626 122.820 0.036 0.000 2.574 293 A HA 0.077 4.371 4.320 -0.197 -0.092 0.298 293 A C -2.563 174.953 177.584 -0.113 0.000 0.987 293 A CA -0.389 51.550 52.037 -0.165 0.000 0.678 293 A CB 2.518 21.172 19.000 -0.577 0.000 1.296 293 A HN -0.457 7.692 8.150 0.076 0.047 0.420 294 N N 0.604 119.221 118.700 -0.137 0.000 2.361 294 N HA 0.345 5.049 4.740 -0.061 0.000 0.302 294 N C -1.675 173.783 175.510 -0.087 0.000 1.074 294 N CA -1.064 51.934 53.050 -0.087 0.000 0.850 294 N CB 3.271 41.713 38.487 -0.075 0.000 1.228 294 N HN 0.106 8.375 8.380 -0.185 0.000 0.491 295 V N 3.021 122.898 119.914 -0.062 0.000 2.409 295 V HA 0.708 4.965 4.120 -0.056 -0.170 0.291 295 V C 0.204 176.272 176.094 -0.043 0.000 1.020 295 V CA -1.937 60.331 62.300 -0.053 0.000 0.848 295 V CB 0.677 32.469 31.823 -0.051 0.000 0.990 295 V HN 0.346 8.504 8.190 -0.054 0.000 0.430 296 T N 4.406 118.936 114.554 -0.040 0.000 2.647 296 T HA 0.243 4.576 4.350 -0.029 0.000 0.295 296 T C -1.690 172.994 174.700 -0.027 0.000 1.126 296 T CA -1.111 60.970 62.100 -0.032 0.000 1.040 296 T CB 2.723 71.572 68.868 -0.032 0.000 1.472 296 T HN 0.164 8.379 8.240 -0.041 0.000 0.500 297 G N -1.881 106.906 108.800 -0.022 0.000 2.885 297 G HA2 -0.195 3.755 3.960 -0.017 0.000 0.685 297 G HA3 -0.195 3.754 3.960 -0.017 0.000 0.685 297 G C -1.858 173.034 174.900 -0.014 0.000 1.216 297 G CA -0.500 44.590 45.100 -0.017 0.000 0.790 297 G HN -0.147 8.130 8.290 -0.022 0.000 0.631 298 S N 1.976 117.669 115.700 -0.011 0.000 2.722 298 S HA 0.523 4.988 4.470 -0.008 0.000 0.292 298 S C 0.264 174.861 174.600 -0.005 0.000 1.135 298 S CA -0.777 57.418 58.200 -0.008 0.000 1.003 298 S CB 1.298 64.494 63.200 -0.007 0.000 1.067 298 S HN 0.248 8.551 8.310 -0.011 0.000 0.546 299 G N 0.266 109.064 108.800 -0.003 0.000 2.466 299 G HA2 -0.188 3.773 3.960 0.000 0.000 0.316 299 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.316 299 G C -1.059 173.842 174.900 0.002 0.000 1.270 299 G CA -0.617 44.482 45.100 -0.000 0.000 0.982 299 G HN -0.038 8.250 8.290 -0.003 0.000 0.506 300 S N 1.438 117.141 115.700 0.004 0.000 2.501 300 S HA 0.121 4.596 4.470 0.009 0.000 0.220 300 S C 0.345 174.950 174.600 0.008 0.000 0.997 300 S CA 0.765 58.969 58.200 0.008 0.000 0.919 300 S CB 0.586 63.792 63.200 0.010 0.000 0.778 300 S HN 0.132 8.445 8.310 0.004 0.000 0.523 301 T N -1.273 113.284 114.554 0.004 0.000 2.862 301 T HA 0.041 4.394 4.350 0.006 0.000 0.276 301 T C -0.482 174.216 174.700 -0.003 0.000 0.974 301 T CA -0.926 61.175 62.100 0.003 0.000 0.966 301 T CB 1.137 70.006 68.868 0.002 0.000 1.072 301 T HN -0.648 7.554 8.240 0.003 0.039 0.538 302 R N -1.575 118.919 120.500 -0.009 0.000 2.836 302 R HA 0.312 4.642 4.340 -0.017 0.000 0.269 302 R C -1.105 175.182 176.300 -0.023 0.000 1.010 302 R CA -1.396 54.693 56.100 -0.018 0.000 0.930 302 R CB 4.962 35.247 30.300 -0.025 0.000 1.218 302 R HN 0.257 8.523 8.270 -0.008 0.000 0.473 303 T N 1.433 115.971 114.554 -0.026 0.000 2.864 303 T HA 0.283 4.623 4.350 -0.015 0.000 0.299 303 T C -2.057 172.627 174.700 -0.026 0.000 1.166 303 T CA -0.642 61.446 62.100 -0.020 0.000 1.007 303 T CB 3.230 72.090 68.868 -0.014 0.000 1.219 303 T HN -0.051 8.173 8.240 -0.028 0.000 0.506 304 V N 1.527 121.435 119.914 -0.010 0.000 2.888 304 V HA 0.869 5.144 4.120 -0.064 -0.193 0.309 304 V C -1.454 174.619 176.094 -0.035 0.000 1.114 304 V CA -2.465 59.813 62.300 -0.036 0.000 0.940 304 V CB 4.336 36.142 31.823 -0.027 0.000 1.021 304 V HN 0.100 8.299 8.190 0.015 0.000 0.426 305 T N 0.840 115.312 114.554 -0.136 0.000 2.909 305 T HA 0.616 4.820 4.350 -0.243 0.000 0.299 305 T C -2.633 171.837 174.700 -0.383 0.000 1.073 305 T CA -3.448 58.511 62.100 -0.235 0.000 0.999 305 T CB 1.275 70.038 68.868 -0.175 0.000 1.098 305 T HN 0.427 8.575 8.240 -0.154 0.000 0.477 306 P HA 0.333 4.449 4.420 -0.508 0.000 0.277 306 P C -0.918 176.185 177.300 -0.328 0.000 1.240 306 P CA -0.710 62.034 63.100 -0.594 0.000 0.798 306 P CB 1.156 32.295 31.700 -0.935 0.000 0.979 307 N N 1.157 119.727 118.700 -0.216 0.000 2.227 307 N HA -0.047 4.608 4.740 -0.141 0.000 0.196 307 N C -0.116 175.329 175.510 -0.107 0.000 1.142 307 N CA -0.015 52.954 53.050 -0.135 0.000 0.887 307 N CB 0.633 39.072 38.487 -0.081 0.000 1.022 307 N HN 0.369 8.632 8.380 -0.194 0.000 0.500 308 G N -0.015 108.716 108.800 -0.115 0.000 2.756 308 G HA2 -0.199 3.705 3.960 -0.094 0.000 0.151 308 G HA3 -0.199 3.723 3.960 -0.063 0.000 0.151 308 G C -0.973 173.911 174.900 -0.027 0.000 1.071 308 G CA 0.019 45.074 45.100 -0.075 0.000 0.881 308 G HN 0.076 8.278 8.290 -0.147 0.000 0.517 309 S N -1.398 114.298 115.700 -0.007 0.000 3.624 309 S HA 0.313 4.808 4.470 0.041 0.000 0.244 309 S C -0.059 174.590 174.600 0.081 0.000 1.115 309 S CA 0.317 58.545 58.200 0.048 0.000 0.820 309 S CB 1.497 64.745 63.200 0.080 0.000 0.964 309 S HN 0.159 8.450 8.310 -0.032 0.000 0.508 310 G N 0.559 109.432 108.800 0.121 0.000 2.604 310 G HA2 0.082 4.127 3.960 0.141 0.000 0.242 310 G HA3 0.082 4.156 3.960 0.190 0.000 0.242 310 G C -2.658 172.432 174.900 0.316 0.000 1.208 310 G CA 0.772 45.981 45.100 0.181 0.000 0.912 310 G HN -0.242 8.117 8.290 0.115 0.000 0.502 311 N N -1.613 117.325 118.700 0.396 0.000 2.194 311 N HA 0.154 5.506 4.740 1.020 0.000 0.231 311 N C -1.666 174.139 175.510 0.491 0.000 1.247 311 N CA -0.033 53.386 53.050 0.615 0.000 0.884 311 N CB 2.414 41.196 38.487 0.491 0.000 1.146 311 N HN 0.205 8.766 8.380 0.301 0.000 0.516 312 T N 2.105 116.928 114.554 0.450 0.000 2.833 312 T HA 0.440 5.055 4.350 0.242 -0.120 0.297 312 T C -1.187 173.805 174.700 0.487 0.000 1.015 312 T CA -0.578 61.731 62.100 0.348 0.000 0.963 312 T CB 0.881 69.875 68.868 0.209 0.000 0.955 312 T HN -0.775 7.711 8.240 0.410 0.000 0.449 313 F N 3.383 123.449 119.950 0.194 0.000 2.650 313 F HA 0.503 5.260 4.527 0.297 -0.052 0.320 313 F C -2.592 173.226 175.800 0.029 0.000 1.091 313 F CA -2.817 55.268 58.000 0.141 0.000 0.962 313 F CB 1.870 40.906 39.000 0.061 0.000 1.363 313 F HN 0.042 8.295 8.300 -0.079 0.000 0.482 314 G N -3.385 105.093 108.800 -0.536 0.000 2.569 314 G HA2 0.658 4.560 3.960 -0.236 0.000 0.300 314 G HA3 0.658 4.739 3.960 0.201 0.000 0.300 314 G C -2.449 171.723 174.900 -1.214 0.000 1.269 314 G CA -1.501 43.259 45.100 -0.566 0.000 0.959 314 G HN -0.265 7.266 8.290 -1.266 0.000 0.478 315 V N -5.275 114.292 119.914 -0.578 0.000 3.040 315 V HA 0.886 4.765 4.120 -0.649 -0.148 0.312 315 V C -1.749 174.227 176.094 -0.197 0.000 1.115 315 V CA -3.567 58.472 62.300 -0.435 0.000 0.998 315 V CB 3.271 35.005 31.823 -0.149 0.000 1.042 315 V HN -0.140 7.937 8.190 -0.189 0.000 0.433 316 T N 5.155 119.624 114.554 -0.143 0.000 2.947 316 T HA 0.206 4.554 4.350 -0.004 0.000 0.337 316 T C -0.983 173.597 174.700 -0.201 0.000 1.139 316 T CA -0.143 61.919 62.100 -0.063 0.000 0.992 316 T CB -0.257 68.635 68.868 0.039 0.000 1.043 316 T HN -0.117 8.020 8.240 -0.173 0.000 0.498 317 V N 7.737 127.389 119.914 -0.437 0.000 2.686 317 V HA 0.125 4.220 4.120 -0.291 -0.150 0.295 317 V C -1.015 174.732 176.094 -0.579 0.000 1.057 317 V CA -0.234 61.724 62.300 -0.570 0.000 1.012 317 V CB 1.353 32.647 31.823 -0.881 0.000 1.006 317 V HN -0.065 7.814 8.190 -0.518 0.000 0.477 318 M N 4.622 124.059 119.600 -0.271 0.000 2.205 318 M HA 0.273 4.678 4.480 -0.125 0.000 0.344 318 M C 0.395 176.706 176.300 0.018 0.000 1.085 318 M CA -2.704 52.526 55.300 -0.116 0.000 1.001 318 M CB -0.130 32.438 32.600 -0.054 0.000 1.626 318 M HN -0.264 7.916 8.290 -0.182 0.000 0.442 319 K N 4.152 124.627 120.400 0.125 0.000 1.988 319 K HA -0.339 4.305 4.320 0.359 -0.108 0.221 319 K C 1.032 177.712 176.600 0.134 0.000 1.053 319 K CA 2.248 58.669 56.287 0.222 0.000 0.959 319 K CB -0.107 32.514 32.500 0.201 0.000 0.728 319 K HN 0.275 8.593 8.250 0.112 0.000 0.447 320 N N -1.627 117.126 118.700 0.087 0.000 2.721 320 N HA -0.229 4.540 4.740 0.048 0.000 0.249 320 N C -0.512 175.036 175.510 0.064 0.000 1.072 320 N CA 0.746 53.832 53.050 0.060 0.000 0.710 320 N CB -1.118 37.398 38.487 0.047 0.000 0.993 320 N HN 0.206 8.635 8.380 0.082 0.000 0.547 321 G N -7.825 101.018 108.800 0.071 0.000 2.142 321 G HA2 -0.305 3.688 3.960 0.054 0.000 0.225 321 G HA3 -0.305 3.684 3.960 0.048 0.000 0.225 321 G C -1.499 173.441 174.900 0.067 0.000 1.015 321 G CA 0.473 45.608 45.100 0.059 0.000 0.716 321 G HN 0.329 8.655 8.290 0.080 0.012 0.508 322 S N -1.930 113.829 115.700 0.097 0.000 2.752 322 S HA 0.196 4.705 4.470 0.065 0.000 0.284 322 S C -1.280 173.398 174.600 0.130 0.000 1.189 322 S CA -0.917 57.344 58.200 0.101 0.000 0.835 322 S CB 1.904 65.177 63.200 0.121 0.000 1.192 322 S HN -0.588 7.681 8.310 0.118 0.112 0.506 323 S N -0.875 114.864 115.700 0.065 0.000 3.324 323 S HA 0.039 4.494 4.470 -0.025 0.000 0.229 323 S C -1.212 173.160 174.600 -0.379 0.000 1.043 323 S CA 0.856 58.984 58.200 -0.119 0.000 1.107 323 S CB 0.879 64.007 63.200 -0.119 0.000 1.057 323 S HN 0.227 8.564 8.310 0.046 0.000 0.418 324 T N 6.330 120.776 114.554 -0.179 0.000 2.765 324 T HA -0.196 4.031 4.350 -0.206 0.000 0.275 324 T C -0.262 174.358 174.700 -0.133 0.000 1.007 324 T CA 1.436 63.439 62.100 -0.161 0.000 1.175 324 T CB 0.440 69.275 68.868 -0.054 0.000 0.993 324 T HN -0.190 7.994 8.240 -0.093 0.000 0.510 325 T N 2.948 117.388 114.554 -0.190 0.000 2.734 325 T HA -0.051 4.447 4.350 0.247 0.000 0.314 325 T C -1.460 173.343 174.700 0.171 0.000 1.057 325 T CA -1.669 60.466 62.100 0.059 0.000 1.047 325 T CB -0.444 68.449 68.868 0.042 0.000 0.991 325 T HN -0.155 7.933 8.240 -0.254 0.000 0.540 326 P HA 0.035 4.542 4.420 0.145 0.000 0.277 326 P C -1.583 175.853 177.300 0.227 0.000 1.271 326 P CA -1.308 61.916 63.100 0.208 0.000 0.795 326 P CB 1.408 33.202 31.700 0.157 0.000 1.101 327 A N -1.169 121.727 122.820 0.128 0.000 2.258 327 A HA 0.200 4.628 4.320 0.180 0.000 0.316 327 A C -1.382 176.250 177.584 0.079 0.000 1.279 327 A CA -1.210 50.902 52.037 0.125 0.000 0.876 327 A CB 1.389 20.430 19.000 0.068 0.000 1.170 327 A HN 0.166 8.434 8.150 0.080 -0.070 0.520 328 A N 4.595 127.511 122.820 0.160 0.000 2.304 328 A HA 1.094 5.625 4.320 -0.113 -0.278 0.301 328 A C -0.438 177.170 177.584 0.040 0.000 1.132 328 A CA -1.519 50.527 52.037 0.015 0.000 0.819 328 A CB 1.781 20.826 19.000 0.074 0.000 1.094 328 A HN 0.307 8.659 8.150 0.337 0.000 0.492 329 T N -1.444 113.116 114.554 0.009 0.000 2.991 329 T HA 0.282 4.644 4.350 0.021 0.000 0.303 329 T C -0.785 173.930 174.700 0.024 0.000 1.015 329 T CA -1.464 60.648 62.100 0.019 0.000 1.007 329 T CB 2.037 70.919 68.868 0.024 0.000 1.034 329 T HN -0.326 7.986 8.240 -0.012 -0.079 0.446 330 c N 2.452 121.062 118.600 0.017 0.000 2.415 330 c HA 0.283 4.901 4.570 0.081 0.000 0.369 330 c C -0.833 173.313 174.090 0.093 0.000 1.279 330 c CA -1.724 54.636 56.329 0.052 0.000 1.886 330 c CB 0.207 42.720 42.510 0.004 0.000 2.468 330 c HN 0.348 8.582 8.230 0.007 0.000 0.553 331 A N 4.313 127.218 122.820 0.141 0.000 2.427 331 A HA 0.207 4.577 4.320 0.083 0.000 0.298 331 A C -1.493 176.160 177.584 0.116 0.000 1.036 331 A CA 0.030 52.129 52.037 0.103 0.000 0.701 331 A CB 2.324 21.368 19.000 0.073 0.000 1.250 331 A HN 0.117 8.480 8.150 0.206 -0.089 0.412 332 G N -0.177 108.675 108.800 0.087 0.000 2.247 332 G HA2 -0.207 3.779 3.960 0.042 0.000 0.111 332 G HA3 -0.207 3.791 3.960 0.064 0.000 0.111 332 G C -1.723 173.219 174.900 0.071 0.000 1.045 332 G CA 0.028 45.168 45.100 0.066 0.000 0.715 332 G HN 0.281 8.616 8.290 0.074 0.000 0.485 333 S N 0.000 115.743 115.700 0.071 0.000 2.498 333 S HA 0.000 4.508 4.470 0.064 0.000 0.327 333 S CA 0.000 58.241 58.200 0.068 0.000 1.107 333 S CB 0.000 63.255 63.200 0.091 0.000 0.593 333 S HN 0.000 8.350 8.310 0.066 0.000 0.517