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 1e5c_1_A DATA FIRST_RESID 247 DATA SEQUENCE TGcSVTATRA EEWSDGFNVT 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 4.373 4.350 0.038 0.000 0.228 247 T C 0.000 174.720 174.700 0.034 0.000 1.109 247 T CA 0.000 62.119 62.100 0.031 0.000 1.349 247 T CB 0.000 68.884 68.868 0.027 0.000 0.612 248 G N 3.407 112.230 108.800 0.038 0.000 2.167 248 G HA2 0.170 4.146 3.960 0.027 0.000 0.300 248 G HA3 0.170 4.156 3.960 0.044 0.000 0.300 248 G C -0.913 174.010 174.900 0.037 0.000 1.842 248 G CA 0.695 45.818 45.100 0.037 0.000 1.035 248 G HN 0.062 8.377 8.290 0.041 0.000 0.489 249 c N 0.555 119.192 118.600 0.061 0.000 2.665 249 c HA -0.003 4.585 4.570 0.030 0.000 0.416 249 c C 0.510 174.590 174.090 -0.017 0.000 1.305 249 c CA -2.178 54.176 56.329 0.042 0.000 1.903 249 c CB -0.339 42.249 42.510 0.130 0.000 2.704 249 c HN 0.194 8.474 8.230 0.083 0.000 0.629 250 S N 3.838 119.493 115.700 -0.076 0.000 2.269 250 S HA 0.155 4.597 4.470 -0.047 0.000 0.194 250 S C -1.449 173.067 174.600 -0.140 0.000 1.547 250 S CA -0.600 57.554 58.200 -0.078 0.000 1.186 250 S CB 0.456 63.621 63.200 -0.059 0.000 1.069 250 S HN 0.197 8.444 8.310 -0.106 0.000 0.473 251 V N 5.497 125.326 119.914 -0.142 0.000 2.775 251 V HA -0.033 4.032 4.120 -0.301 -0.126 0.299 251 V C -0.419 175.642 176.094 -0.056 0.000 1.062 251 V CA -0.706 61.487 62.300 -0.178 0.000 1.063 251 V CB 1.324 33.056 31.823 -0.152 0.000 0.994 251 V HN 0.105 8.240 8.190 -0.092 0.000 0.483 252 T N 6.364 120.893 114.554 -0.043 0.000 2.901 252 T HA 0.275 4.635 4.350 0.017 0.000 0.293 252 T C -1.609 173.085 174.700 -0.009 0.000 1.084 252 T CA -2.004 60.086 62.100 -0.016 0.000 1.008 252 T CB 2.420 71.237 68.868 -0.086 0.000 1.170 252 T HN -0.072 7.999 8.240 -0.106 0.105 0.509 253 A N -0.440 122.280 122.820 -0.167 0.000 2.386 253 A HA 0.326 3.840 4.320 -1.344 0.000 0.308 253 A C -1.453 175.847 177.584 -0.473 0.000 1.128 253 A CA -1.234 50.377 52.037 -0.710 0.000 0.789 253 A CB 2.049 20.671 19.000 -0.630 0.000 1.325 253 A HN 0.095 8.183 8.150 -0.103 0.000 0.437 254 T N -1.227 113.008 114.554 -0.531 0.000 2.775 254 T HA 0.085 4.308 4.350 -0.212 0.000 0.320 254 T C -1.990 172.590 174.700 -0.199 0.000 1.597 254 T CA 0.001 61.938 62.100 -0.272 0.000 1.022 254 T CB 1.841 70.588 68.868 -0.203 0.000 1.485 254 T HN -0.264 7.495 8.240 -0.802 0.000 0.494 255 R N 2.075 122.511 120.500 -0.107 0.000 2.265 255 R HA 0.083 4.439 4.340 0.026 0.000 0.328 255 R C -0.884 175.422 176.300 0.009 0.000 0.969 255 R CA -0.712 55.371 56.100 -0.029 0.000 0.832 255 R CB 0.912 31.174 30.300 -0.063 0.000 1.139 255 R HN 0.499 8.706 8.270 -0.104 0.000 0.457 256 A N 6.800 129.661 122.820 0.069 0.000 2.383 256 A HA 0.141 4.499 4.320 0.064 0.000 0.225 256 A C -0.252 177.409 177.584 0.128 0.000 1.946 256 A CA 0.391 52.488 52.037 0.100 0.000 0.739 256 A CB 0.879 19.975 19.000 0.160 0.000 1.405 256 A HN 0.617 8.828 8.150 0.101 0.000 0.548 257 E N -1.603 118.718 120.200 0.201 0.000 2.280 257 E HA 0.180 4.667 4.350 0.228 0.000 0.261 257 E C -1.734 174.928 176.600 0.104 0.000 1.088 257 E CA -0.960 55.603 56.400 0.271 0.000 0.915 257 E CB 1.734 31.752 29.700 0.530 0.000 1.141 257 E HN -0.111 8.396 8.360 0.245 0.000 0.433 258 E N -0.193 120.080 120.200 0.122 0.000 2.401 258 E HA 0.208 4.172 4.350 -0.903 -0.156 0.283 258 E C -1.874 174.777 176.600 0.085 0.000 1.053 258 E CA -0.440 55.794 56.400 -0.277 0.000 0.842 258 E CB 2.609 32.237 29.700 -0.121 0.000 1.222 258 E HN 0.105 8.713 8.360 0.414 0.000 0.429 259 W N 2.867 124.240 121.300 0.123 0.000 2.894 259 W HA 0.434 5.131 4.660 0.063 0.000 0.424 259 W C -1.250 175.318 176.519 0.083 0.000 1.072 259 W CA -1.149 56.245 57.345 0.082 0.000 1.194 259 W CB 0.028 29.531 29.460 0.071 0.000 1.471 259 W HN 0.130 7.735 8.180 -0.960 0.000 0.608 260 S N 1.352 117.265 115.700 0.355 0.000 3.122 260 S HA -0.093 4.446 4.470 0.116 0.000 0.249 260 S C -1.124 173.639 174.600 0.272 0.000 1.334 260 S CA 0.456 58.782 58.200 0.209 0.000 1.251 260 S CB -0.988 62.310 63.200 0.163 0.000 1.034 260 S HN 0.046 8.615 8.310 0.433 0.000 0.478 261 D N -0.858 119.736 120.400 0.323 0.000 1.791 261 D HA 0.079 4.857 4.640 0.231 0.000 0.548 261 D C -2.061 174.368 176.300 0.215 0.000 0.912 261 D CA 0.543 54.754 54.000 0.351 0.000 1.042 261 D CB 2.556 43.693 40.800 0.561 0.000 1.657 261 D HN -0.240 8.104 8.370 0.126 0.101 0.524 262 G N -3.228 105.472 108.800 -0.166 0.000 2.506 262 G HA2 0.331 4.298 3.960 -0.009 0.000 0.292 262 G HA3 0.331 4.420 3.960 -0.022 -0.141 0.292 262 G C -3.101 171.172 174.900 -1.044 0.000 1.425 262 G CA 0.094 45.032 45.100 -0.270 0.000 0.788 262 G HN -0.742 7.038 8.290 -0.850 0.000 0.490 263 F N -5.773 113.734 119.950 -0.739 0.000 2.556 263 F HA 0.591 4.326 4.527 -1.420 -0.060 0.314 263 F C -1.750 173.871 175.800 -0.298 0.000 1.106 263 F CA -3.330 54.199 58.000 -0.785 0.000 0.911 263 F CB 2.251 40.989 39.000 -0.435 0.000 1.190 263 F HN -0.327 7.373 8.300 -0.999 0.000 0.448 264 N N 4.135 122.793 118.700 -0.069 0.000 2.402 264 N HA 0.078 5.113 4.740 0.203 -0.173 0.259 264 N C -0.696 174.919 175.510 0.176 0.000 1.167 264 N CA -0.040 53.147 53.050 0.228 0.000 0.949 264 N CB -0.167 38.639 38.487 0.532 0.000 1.212 264 N HN 0.071 8.255 8.380 -0.126 0.120 0.493 265 V N 6.564 126.517 119.914 0.064 0.000 2.881 265 V HA 0.092 4.381 4.120 0.092 -0.114 0.303 265 V C -0.183 175.911 176.094 0.000 0.000 1.070 265 V CA 0.274 62.613 62.300 0.064 0.000 1.074 265 V CB 1.152 33.041 31.823 0.110 0.000 1.012 265 V HN 0.295 8.446 8.190 -0.064 0.000 0.482 266 T N 3.772 118.231 114.554 -0.157 0.000 3.068 266 T HA 0.423 4.862 4.350 -0.176 -0.195 0.364 266 T C -1.109 173.314 174.700 -0.462 0.000 1.161 266 T CA -1.872 60.104 62.100 -0.205 0.000 1.155 266 T CB 0.530 69.372 68.868 -0.043 0.000 1.060 266 T HN 0.054 8.155 8.240 -0.232 0.000 0.513 267 Y N 5.856 125.670 120.300 -0.810 0.000 2.335 267 Y HA -0.004 4.424 4.550 -0.447 -0.146 0.331 267 Y C -0.453 175.065 175.900 -0.637 0.000 1.094 267 Y CA 0.245 57.870 58.100 -0.791 0.000 1.253 267 Y CB 1.083 38.816 38.460 -1.212 0.000 1.203 267 Y HN -0.290 7.421 8.280 -0.949 0.000 0.508 268 S N 2.915 118.453 115.700 -0.271 0.000 2.474 268 S HA 0.203 4.539 4.470 -0.224 0.000 0.321 268 S C -1.274 173.161 174.600 -0.276 0.000 1.080 268 S CA -0.498 57.564 58.200 -0.230 0.000 1.106 268 S CB 1.224 64.330 63.200 -0.157 0.000 0.984 268 S HN 0.173 8.239 8.310 -0.226 0.108 0.464 269 V N 6.973 126.648 119.914 -0.399 0.000 2.481 269 V HA 0.048 4.020 4.120 -0.488 -0.145 0.286 269 V C -0.713 175.174 176.094 -0.346 0.000 1.042 269 V CA -1.201 60.748 62.300 -0.584 0.000 0.928 269 V CB 0.862 31.829 31.823 -1.427 0.000 0.986 269 V HN -0.334 7.532 8.190 -0.355 0.111 0.462 270 S N 5.574 121.120 115.700 -0.256 0.000 2.572 270 S HA 0.218 4.630 4.470 -0.097 0.000 0.274 270 S C -0.834 173.716 174.600 -0.084 0.000 1.150 270 S CA -0.511 57.613 58.200 -0.126 0.000 0.944 270 S CB 2.394 65.541 63.200 -0.088 0.000 1.071 270 S HN -0.160 7.988 8.310 -0.269 0.000 0.479 271 G N 4.147 112.927 108.800 -0.032 0.000 2.905 271 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.196 271 G HA3 -0.182 3.780 3.960 0.003 0.000 0.196 271 G C -1.274 173.650 174.900 0.041 0.000 1.044 271 G CA 0.035 45.134 45.100 -0.001 0.000 0.778 271 G HN 0.348 8.629 8.290 -0.014 0.000 0.474 272 S N 0.040 115.785 115.700 0.075 0.000 2.570 272 S HA 0.450 4.993 4.470 0.122 0.000 0.270 272 S C -1.111 173.682 174.600 0.322 0.000 1.149 272 S CA -1.097 57.200 58.200 0.161 0.000 0.837 272 S CB 2.286 65.588 63.200 0.169 0.000 1.124 272 S HN -0.511 7.818 8.310 0.033 0.000 0.465 273 S N 0.090 115.962 115.700 0.287 0.000 2.460 273 S HA -0.004 4.764 4.470 0.497 0.000 0.226 273 S C -0.193 174.512 174.600 0.175 0.000 1.057 273 S CA 1.219 59.612 58.200 0.323 0.000 0.948 273 S CB 0.501 63.792 63.200 0.152 0.000 0.822 273 S HN 0.184 8.606 8.310 0.187 0.000 0.512 274 A N 3.690 126.563 122.820 0.087 0.000 2.990 274 A HA 0.081 4.276 4.320 -0.208 0.000 0.282 274 A C -1.955 175.635 177.584 0.011 0.000 1.688 274 A CA -0.361 51.640 52.037 -0.060 0.000 1.391 274 A CB -1.902 17.087 19.000 -0.019 0.000 1.112 274 A HN 0.061 8.281 8.150 0.115 0.000 0.588 275 W N -1.745 119.566 121.300 0.017 0.000 2.850 275 W HA 0.549 5.215 4.660 0.011 0.000 0.349 275 W C -2.003 174.522 176.519 0.009 0.000 1.133 275 W CA -3.038 54.317 57.345 0.017 0.000 1.117 275 W CB 2.298 31.776 29.460 0.029 0.000 1.442 275 W HN -0.247 7.351 8.180 -0.912 0.034 0.575 276 T N 1.355 116.123 114.554 0.356 0.000 2.949 276 T HA 0.362 4.845 4.350 -0.008 -0.138 0.300 276 T C -1.486 173.416 174.700 0.336 0.000 0.988 276 T CA -0.228 61.983 62.100 0.186 0.000 0.993 276 T CB 2.162 71.046 68.868 0.027 0.000 0.984 276 T HN -0.120 8.361 8.240 0.401 0.000 0.442 277 V N 7.927 128.092 119.914 0.417 0.000 2.294 277 V HA 0.476 4.974 4.120 0.180 -0.271 0.272 277 V C -0.817 175.290 176.094 0.022 0.000 1.027 277 V CA -1.846 60.601 62.300 0.245 0.000 0.823 277 V CB 0.384 32.436 31.823 0.382 0.000 1.030 277 V HN -0.076 8.384 8.190 0.451 0.000 0.457 278 N N 8.089 126.781 118.700 -0.014 0.000 2.406 278 N HA 0.018 4.832 4.740 -0.090 -0.128 0.265 278 N C -0.588 174.853 175.510 -0.114 0.000 1.203 278 N CA 0.604 53.613 53.050 -0.068 0.000 0.945 278 N CB 0.839 39.303 38.487 -0.038 0.000 1.165 278 N HN 0.120 8.511 8.380 0.019 0.000 0.485 279 L N 4.664 125.783 121.223 -0.173 0.000 2.417 279 L HA 0.265 4.615 4.340 -0.215 -0.138 0.268 279 L C -1.171 175.644 176.870 -0.092 0.000 1.158 279 L CA 0.017 54.748 54.840 -0.182 0.000 0.819 279 L CB 1.478 43.391 42.059 -0.244 0.000 1.112 279 L HN 0.148 8.260 8.230 -0.197 0.000 0.458 280 A N 2.931 125.726 122.820 -0.041 0.000 2.605 280 A HA 0.458 4.933 4.320 -0.020 -0.167 0.293 280 A C -1.288 176.314 177.584 0.031 0.000 1.216 280 A CA -1.145 50.888 52.037 -0.006 0.000 0.742 280 A CB 1.373 20.375 19.000 0.004 0.000 1.170 280 A HN 0.460 8.592 8.150 -0.030 0.000 0.443 281 L N 1.591 122.829 121.223 0.024 0.000 2.472 281 L HA -0.129 4.263 4.340 0.087 0.000 0.273 281 L C -0.019 176.888 176.870 0.061 0.000 1.254 281 L CA 0.528 55.400 54.840 0.053 0.000 0.823 281 L CB 0.115 42.190 42.059 0.027 0.000 1.096 281 L HN 0.007 8.237 8.230 -0.000 0.000 0.521 282 N N -0.446 118.303 118.700 0.082 0.000 2.319 282 N HA 0.078 4.849 4.740 0.051 0.000 0.305 282 N C 0.088 175.631 175.510 0.055 0.000 1.103 282 N CA -1.101 51.989 53.050 0.066 0.000 0.815 282 N CB 2.559 41.092 38.487 0.075 0.000 1.288 282 N HN -0.196 8.552 8.380 0.108 -0.303 0.493 283 G N 2.253 111.077 108.800 0.039 0.000 2.582 283 G HA2 -0.388 3.594 3.960 0.036 0.000 0.288 283 G HA3 -0.388 3.587 3.960 0.026 0.000 0.288 283 G C -0.303 174.616 174.900 0.032 0.000 1.247 283 G CA 0.881 46.001 45.100 0.033 0.000 0.972 283 G HN 0.529 8.840 8.290 0.034 0.000 0.557 284 S N 3.791 119.511 115.700 0.032 0.000 2.650 284 S HA -0.099 4.385 4.470 0.023 0.000 0.219 284 S C 0.754 175.374 174.600 0.033 0.000 0.960 284 S CA -0.024 58.193 58.200 0.028 0.000 0.925 284 S CB 0.249 63.465 63.200 0.027 0.000 0.775 284 S HN 0.164 8.494 8.310 0.034 0.000 0.525 285 Q N 2.255 122.081 119.800 0.043 0.000 2.593 285 Q HA -0.240 4.341 4.340 0.051 -0.210 0.285 285 Q C -0.621 175.392 176.000 0.022 0.000 1.185 285 Q CA 1.930 57.760 55.803 0.045 0.000 1.012 285 Q CB 0.709 29.488 28.738 0.069 0.000 1.322 285 Q HN -0.559 7.643 8.270 0.049 0.098 0.500 286 T N -6.376 108.181 114.554 0.006 0.000 2.739 286 T HA 0.156 4.501 4.350 -0.008 0.000 0.303 286 T C -1.846 172.838 174.700 -0.027 0.000 1.389 286 T CA -1.781 60.315 62.100 -0.006 0.000 1.001 286 T CB 2.561 71.433 68.868 0.006 0.000 1.436 286 T HN -0.366 7.874 8.240 0.000 0.000 0.500 287 I N 0.909 121.460 120.570 -0.030 0.000 2.291 287 I HA 0.221 4.353 4.170 -0.064 0.000 0.290 287 I C -0.776 175.334 176.117 -0.011 0.000 1.050 287 I CA -1.617 59.657 61.300 -0.044 0.000 1.245 287 I CB -0.603 37.358 38.000 -0.066 0.000 1.405 287 I HN 0.204 8.399 8.210 -0.025 0.000 0.478 288 Q N 7.838 127.645 119.800 0.012 0.000 2.250 288 Q HA -0.098 4.271 4.340 0.048 0.000 0.200 288 Q C -0.691 175.359 176.000 0.082 0.000 0.941 288 Q CA 1.072 56.910 55.803 0.059 0.000 0.872 288 Q CB 1.663 30.462 28.738 0.103 0.000 0.965 288 Q HN 0.275 8.541 8.270 -0.005 0.000 0.480 289 A N -4.240 118.635 122.820 0.091 0.000 2.540 289 A HA 0.244 4.631 4.320 0.112 0.000 0.291 289 A C -2.404 175.214 177.584 0.057 0.000 1.083 289 A CA -0.612 51.515 52.037 0.150 0.000 0.650 289 A CB 1.784 20.967 19.000 0.305 0.000 1.292 289 A HN -0.622 7.561 8.150 0.054 0.000 0.435 290 S N -3.374 112.390 115.700 0.107 0.000 2.611 290 S HA 0.904 5.144 4.470 -0.797 -0.248 0.268 290 S C -1.800 172.887 174.600 0.145 0.000 1.156 290 S CA -0.663 57.400 58.200 -0.228 0.000 0.817 290 S CB 2.761 65.822 63.200 -0.232 0.000 1.122 290 S HN 0.129 8.590 8.310 0.252 0.000 0.466 291 W N -2.982 118.400 121.300 0.136 0.000 2.982 291 W HA 0.189 4.900 4.660 0.086 0.000 0.344 291 W C -1.937 174.688 176.519 0.178 0.000 1.215 291 W CA 0.149 57.568 57.345 0.123 0.000 1.182 291 W CB 0.180 29.704 29.460 0.106 0.000 1.437 291 W HN -0.251 7.532 8.180 -0.663 0.000 0.570 292 N N -1.861 117.081 118.700 0.404 0.000 2.936 292 N HA -0.465 4.444 4.740 0.283 0.000 0.236 292 N C -2.175 173.488 175.510 0.256 0.000 0.930 292 N CA 1.367 54.614 53.050 0.329 0.000 0.966 292 N CB -0.364 38.367 38.487 0.407 0.000 1.090 292 N HN 0.355 8.970 8.380 0.392 0.000 0.592 293 A N -5.596 117.325 122.820 0.168 0.000 2.590 293 A HA 0.086 4.482 4.320 0.045 -0.050 0.296 293 A C -2.212 175.352 177.584 -0.034 0.000 1.050 293 A CA -0.458 51.623 52.037 0.073 0.000 0.697 293 A CB 3.244 22.347 19.000 0.171 0.000 1.277 293 A HN -0.612 7.544 8.150 0.154 0.086 0.411 294 N N 2.172 120.820 118.700 -0.086 0.000 2.415 294 N HA -0.004 4.698 4.740 -0.064 0.000 0.250 294 N C -1.594 173.824 175.510 -0.153 0.000 1.127 294 N CA 0.322 53.314 53.050 -0.097 0.000 0.945 294 N CB 0.682 39.115 38.487 -0.090 0.000 1.196 294 N HN -0.012 8.302 8.380 -0.109 0.000 0.499 295 V N 6.984 126.795 119.914 -0.171 0.000 2.628 295 V HA 0.761 5.038 4.120 -0.222 -0.290 0.306 295 V C -1.064 174.937 176.094 -0.155 0.000 1.045 295 V CA -2.546 59.621 62.300 -0.222 0.000 0.905 295 V CB 3.139 34.747 31.823 -0.358 0.000 0.997 295 V HN -0.160 7.945 8.190 -0.142 0.000 0.436 296 T N 6.227 120.698 114.554 -0.138 0.000 2.718 296 T HA 0.301 4.597 4.350 -0.090 0.000 0.306 296 T C -2.073 172.574 174.700 -0.088 0.000 1.485 296 T CA -0.911 61.132 62.100 -0.097 0.000 0.997 296 T CB 2.890 71.713 68.868 -0.074 0.000 1.504 296 T HN 0.032 8.181 8.240 -0.152 0.000 0.497 297 G N -1.534 107.226 108.800 -0.066 0.000 2.336 297 G HA2 0.271 4.359 3.960 -0.062 0.000 0.286 297 G HA3 0.271 4.199 3.960 -0.053 0.000 0.286 297 G C -2.453 172.423 174.900 -0.041 0.000 1.269 297 G CA 0.471 45.538 45.100 -0.056 0.000 0.873 297 G HN -0.113 8.143 8.290 -0.057 0.000 0.494 298 S N -0.576 115.104 115.700 -0.034 0.000 2.514 298 S HA 0.142 4.599 4.470 -0.023 0.000 0.193 298 S C -0.309 174.280 174.600 -0.019 0.000 0.790 298 S CA -0.041 58.145 58.200 -0.024 0.000 0.958 298 S CB -0.416 62.772 63.200 -0.021 0.000 1.696 298 S HN 0.298 8.586 8.310 -0.036 0.000 0.514 299 G N 3.108 111.896 108.800 -0.021 0.000 3.331 299 G HA2 0.072 4.023 3.960 -0.015 0.000 0.153 299 G HA3 0.072 4.026 3.960 -0.010 0.000 0.153 299 G C -1.231 173.660 174.900 -0.014 0.000 1.216 299 G CA 1.185 46.276 45.100 -0.015 0.000 1.426 299 G HN -0.133 8.142 8.290 -0.026 0.000 0.705 300 S N 1.285 116.977 115.700 -0.014 0.000 2.664 300 S HA 0.363 4.829 4.470 -0.006 0.000 0.245 300 S C -1.601 172.988 174.600 -0.018 0.000 1.019 300 S CA -0.361 57.834 58.200 -0.010 0.000 0.996 300 S CB 0.819 64.017 63.200 -0.002 0.000 0.878 300 S HN 0.076 8.376 8.310 -0.015 0.000 0.493 301 T N -2.904 111.632 114.554 -0.031 0.000 2.830 301 T HA 0.398 4.880 4.350 -0.049 -0.161 0.322 301 T C -1.510 173.150 174.700 -0.067 0.000 1.501 301 T CA -0.617 61.455 62.100 -0.047 0.000 1.036 301 T CB 2.097 70.941 68.868 -0.040 0.000 1.379 301 T HN -0.691 7.463 8.240 -0.031 0.067 0.493 302 R N -0.356 120.086 120.500 -0.097 0.000 2.574 302 R HA 0.501 4.888 4.340 -0.096 -0.106 0.288 302 R C -1.024 175.189 176.300 -0.145 0.000 1.004 302 R CA -1.172 54.856 56.100 -0.120 0.000 0.895 302 R CB 4.027 34.238 30.300 -0.148 0.000 1.191 302 R HN 0.458 8.664 8.270 -0.106 0.000 0.444 303 T N 5.612 120.090 114.554 -0.126 0.000 2.752 303 T HA 0.036 4.318 4.350 -0.114 0.000 0.295 303 T C -1.135 173.458 174.700 -0.178 0.000 0.923 303 T CA 0.634 62.657 62.100 -0.128 0.000 1.112 303 T CB -0.014 68.794 68.868 -0.099 0.000 0.884 303 T HN 0.065 8.240 8.240 -0.107 0.000 0.525 304 V N 8.470 128.263 119.914 -0.202 0.000 2.612 304 V HA 0.189 4.263 4.120 -0.298 -0.133 0.301 304 V C -0.608 175.339 176.094 -0.244 0.000 1.046 304 V CA -1.722 60.416 62.300 -0.269 0.000 0.946 304 V CB 2.309 33.882 31.823 -0.418 0.000 1.003 304 V HN -0.295 7.800 8.190 -0.157 0.000 0.459 305 T N 0.873 115.234 114.554 -0.322 0.000 2.923 305 T HA 0.451 4.366 4.350 -0.725 0.000 0.311 305 T C -2.571 171.786 174.700 -0.571 0.000 1.183 305 T CA -3.868 57.923 62.100 -0.515 0.000 1.020 305 T CB 1.389 70.060 68.868 -0.328 0.000 1.165 305 T HN -0.132 7.946 8.240 -0.270 0.000 0.482 306 P HA 0.272 4.580 4.420 -0.185 0.000 0.280 306 P C -0.618 176.549 177.300 -0.221 0.000 1.244 306 P CA -0.957 61.843 63.100 -0.500 0.000 0.784 306 P CB 0.786 32.049 31.700 -0.728 0.000 0.913 307 N N 3.542 122.209 118.700 -0.056 0.000 2.457 307 N HA -0.144 4.561 4.740 -0.059 0.000 0.180 307 N C 0.483 175.984 175.510 -0.014 0.000 1.050 307 N CA 1.138 54.171 53.050 -0.028 0.000 0.906 307 N CB 0.599 39.102 38.487 0.028 0.000 0.968 307 N HN 0.394 8.790 8.380 0.026 0.000 0.445 308 G N -2.150 106.655 108.800 0.008 0.000 3.345 308 G HA2 -0.170 3.802 3.960 0.020 0.000 0.199 308 G HA3 -0.170 3.792 3.960 0.004 0.000 0.199 308 G C -0.710 174.234 174.900 0.073 0.000 1.057 308 G CA -0.078 45.037 45.100 0.024 0.000 0.865 308 G HN -0.051 8.215 8.290 0.026 0.040 0.449 309 S N 1.032 116.789 115.700 0.096 0.000 2.960 309 S HA 0.315 4.858 4.470 0.121 0.000 0.256 309 S C -0.448 174.245 174.600 0.154 0.000 1.017 309 S CA 0.237 58.506 58.200 0.115 0.000 1.144 309 S CB 1.875 65.126 63.200 0.084 0.000 1.109 309 S HN -0.292 8.351 8.310 0.090 -0.279 0.638 310 G N 1.815 110.732 108.800 0.195 0.000 4.232 310 G HA2 0.376 4.699 3.960 0.242 0.000 0.304 310 G HA3 0.376 4.462 3.960 0.209 0.000 0.304 310 G C -0.977 174.161 174.900 0.396 0.000 1.295 310 G CA -0.906 44.343 45.100 0.248 0.000 1.398 310 G HN -0.651 7.824 8.290 0.175 -0.081 0.571 311 N N 0.713 119.637 118.700 0.374 0.000 2.272 311 N HA -0.261 5.093 4.740 1.023 0.000 0.185 311 N C -0.755 174.863 175.510 0.180 0.000 1.014 311 N CA 2.277 55.590 53.050 0.438 0.000 0.870 311 N CB 0.314 38.885 38.487 0.139 0.000 0.975 311 N HN -0.424 8.069 8.380 0.265 0.046 0.433 312 T N -0.085 114.553 114.554 0.140 0.000 2.767 312 T HA 0.282 4.696 4.350 -0.156 -0.157 0.284 312 T C -1.292 173.490 174.700 0.137 0.000 0.973 312 T CA -0.138 61.965 62.100 0.005 0.000 0.996 312 T CB 0.826 69.679 68.868 -0.026 0.000 0.927 312 T HN -0.697 7.616 8.240 0.169 0.028 0.456 313 F N 3.376 123.408 119.950 0.138 0.000 2.572 313 F HA 0.587 5.258 4.527 0.056 -0.111 0.342 313 F C -2.040 173.687 175.800 -0.121 0.000 1.064 313 F CA -3.368 54.652 58.000 0.033 0.000 1.008 313 F CB 2.243 41.271 39.000 0.046 0.000 1.303 313 F HN -0.083 7.937 8.300 -0.467 0.000 0.492 314 G N -2.596 106.070 108.800 -0.224 0.000 2.739 314 G HA2 0.384 4.106 3.960 -0.329 0.000 0.292 314 G HA3 0.384 4.469 3.960 -0.134 -0.205 0.292 314 G C -2.602 171.373 174.900 -1.542 0.000 1.444 314 G CA 0.008 44.754 45.100 -0.591 0.000 1.144 314 G HN -0.243 7.748 8.290 -0.499 0.000 0.550 315 V N -0.303 119.219 119.914 -0.653 0.000 3.040 315 V HA 0.811 4.479 4.120 -0.925 -0.103 0.312 315 V C -1.827 174.151 176.094 -0.193 0.000 1.115 315 V CA -4.028 57.935 62.300 -0.562 0.000 0.998 315 V CB 3.351 35.015 31.823 -0.264 0.000 1.042 315 V HN -0.194 7.892 8.190 -0.175 0.000 0.433 316 T N 5.877 120.421 114.554 -0.016 0.000 2.739 316 T HA 0.105 4.698 4.350 0.045 -0.216 0.298 316 T C -0.662 173.932 174.700 -0.176 0.000 0.929 316 T CA 0.190 62.320 62.100 0.050 0.000 1.014 316 T CB -0.438 68.600 68.868 0.284 0.000 0.914 316 T HN 0.049 8.190 8.240 0.012 0.106 0.509 317 V N 9.126 128.708 119.914 -0.554 0.000 2.397 317 V HA 0.016 4.068 4.120 -0.327 -0.129 0.262 317 V C -0.410 175.443 176.094 -0.401 0.000 1.047 317 V CA -0.381 61.536 62.300 -0.639 0.000 1.003 317 V CB -0.898 30.096 31.823 -1.382 0.000 1.037 317 V HN 0.519 8.232 8.190 -0.795 0.000 0.480 318 M N 9.066 128.592 119.600 -0.123 0.000 2.921 318 M HA -0.261 4.248 4.480 0.047 0.000 0.319 318 M C 0.822 177.154 176.300 0.053 0.000 1.710 318 M CA 0.579 55.882 55.300 0.005 0.000 1.471 318 M CB -1.985 30.636 32.600 0.036 0.000 1.832 318 M HN 0.080 8.312 8.290 -0.097 0.000 0.467 319 K N 3.994 124.459 120.400 0.108 0.000 2.077 319 K HA -0.412 4.300 4.320 0.328 -0.196 0.213 319 K C 0.544 177.214 176.600 0.117 0.000 1.051 319 K CA 2.395 58.798 56.287 0.193 0.000 0.929 319 K CB -0.233 32.362 32.500 0.159 0.000 0.715 319 K HN 0.122 8.417 8.250 0.075 0.000 0.451 320 N N -3.674 115.081 118.700 0.092 0.000 2.707 320 N HA -0.265 4.516 4.740 0.068 0.000 0.253 320 N C -0.628 174.918 175.510 0.060 0.000 0.998 320 N CA 0.944 54.036 53.050 0.070 0.000 0.751 320 N CB -1.276 37.246 38.487 0.059 0.000 0.920 320 N HN -0.324 8.111 8.380 0.099 0.004 0.539 321 G N -7.615 101.221 108.800 0.059 0.000 2.149 321 G HA2 -0.313 3.668 3.960 0.036 0.000 0.235 321 G HA3 -0.313 3.668 3.960 0.036 0.000 0.235 321 G C -1.472 173.450 174.900 0.036 0.000 1.018 321 G CA 0.408 45.533 45.100 0.041 0.000 0.728 321 G HN 0.250 8.577 8.290 0.068 0.003 0.508 322 S N -2.418 113.312 115.700 0.050 0.000 2.599 322 S HA 0.074 4.547 4.470 0.005 0.000 0.269 322 S C -1.111 173.509 174.600 0.033 0.000 1.135 322 S CA -1.117 57.105 58.200 0.037 0.000 1.027 322 S CB 0.845 64.083 63.200 0.063 0.000 1.129 322 S HN -0.733 7.517 8.310 0.070 0.102 0.458 323 S N 7.136 122.782 115.700 -0.091 0.000 2.618 323 S HA 0.115 4.409 4.470 -0.294 0.000 0.242 323 S C -0.463 173.802 174.600 -0.557 0.000 0.972 323 S CA 0.183 58.194 58.200 -0.315 0.000 1.004 323 S CB 0.048 63.090 63.200 -0.264 0.000 0.778 323 S HN 0.276 8.535 8.310 -0.085 0.000 0.459 324 T N 4.536 118.901 114.554 -0.315 0.000 2.909 324 T HA 0.044 4.202 4.350 -0.319 0.000 0.286 324 T C -0.911 173.660 174.700 -0.216 0.000 1.002 324 T CA 1.244 63.187 62.100 -0.262 0.000 1.074 324 T CB 1.225 70.041 68.868 -0.087 0.000 0.984 324 T HN -0.807 7.261 8.240 -0.132 0.093 0.495 325 T N 5.873 120.325 114.554 -0.171 0.000 2.918 325 T HA 0.125 4.747 4.350 0.453 0.000 0.302 325 T C -1.419 173.418 174.700 0.228 0.000 1.045 325 T CA -1.266 60.911 62.100 0.128 0.000 1.114 325 T CB -0.115 68.768 68.868 0.024 0.000 0.965 325 T HN -0.180 7.939 8.240 -0.202 0.000 0.540 326 P HA 0.021 4.795 4.420 0.203 -0.232 0.275 326 P C -1.744 175.731 177.300 0.293 0.000 1.266 326 P CA -1.058 62.209 63.100 0.277 0.000 0.793 326 P CB 1.228 33.089 31.700 0.268 0.000 1.074 327 A N -1.211 121.720 122.820 0.185 0.000 2.312 327 A HA 0.299 4.744 4.320 0.209 0.000 0.328 327 A C -2.048 175.578 177.584 0.069 0.000 1.158 327 A CA -1.064 51.065 52.037 0.153 0.000 0.821 327 A CB 2.462 21.511 19.000 0.081 0.000 1.170 327 A HN 0.105 8.334 8.150 0.130 0.000 0.490 328 A N 1.407 124.259 122.820 0.053 0.000 2.427 328 A HA 0.931 5.372 4.320 -0.159 -0.216 0.298 328 A C -0.968 176.604 177.584 -0.020 0.000 1.036 328 A CA -0.851 51.106 52.037 -0.133 0.000 0.701 328 A CB 3.116 21.744 19.000 -0.620 0.000 1.250 328 A HN 0.149 8.388 8.150 0.147 0.000 0.412 329 T N -0.718 113.824 114.554 -0.021 0.000 2.916 329 T HA 0.398 4.762 4.350 0.023 0.000 0.292 329 T C -2.094 172.627 174.700 0.035 0.000 1.055 329 T CA -2.164 59.945 62.100 0.014 0.000 1.009 329 T CB 2.906 71.782 68.868 0.014 0.000 1.118 329 T HN -0.224 7.990 8.240 -0.043 0.000 0.497 330 c N 1.576 120.204 118.600 0.048 0.000 2.971 330 c HA 1.140 6.074 4.570 0.123 -0.290 0.310 330 c C -1.639 172.496 174.090 0.075 0.000 1.285 330 c CA -1.729 54.655 56.329 0.091 0.000 1.593 330 c CB 3.248 45.814 42.510 0.093 0.000 2.076 330 c HN 0.372 8.624 8.230 0.036 0.000 0.472 331 A N 1.790 124.667 122.820 0.096 0.000 2.549 331 A HA 0.260 4.613 4.320 0.055 0.000 0.297 331 A C -2.099 175.533 177.584 0.080 0.000 1.061 331 A CA -0.581 51.497 52.037 0.067 0.000 0.690 331 A CB 2.934 21.961 19.000 0.046 0.000 1.287 331 A HN 0.333 8.565 8.150 0.136 0.000 0.402 332 G N 0.373 109.210 108.800 0.061 0.000 2.365 332 G HA2 0.042 4.033 3.960 0.052 0.000 0.293 332 G HA3 0.042 4.053 3.960 0.084 0.000 0.293 332 G C -1.090 173.836 174.900 0.043 0.000 1.128 332 G CA 0.448 45.584 45.100 0.061 0.000 0.971 332 G HN 0.286 8.605 8.290 0.049 0.000 0.422 333 S N 0.000 115.724 115.700 0.041 0.000 2.498 333 S HA 0.000 4.479 4.470 0.016 0.000 0.327 333 S CA 0.000 58.211 58.200 0.018 0.000 1.107 333 S CB 0.000 63.207 63.200 0.012 0.000 0.593 333 S HN 0.000 8.343 8.310 0.056 0.000 0.517