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 1f8v_1_D DATA FIRST_RESID 362 DATA SEQUENCE SKFWEGVLRV LNQISGTLXX XXXXXXXXXX XXHQLTGMYM 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 362 S HA 0.000 nan 4.470 nan 0.000 0.327 362 S C 0.000 174.716 174.600 0.194 0.000 1.055 362 S CA 0.000 58.304 58.200 0.173 0.000 1.107 362 S CB 0.000 63.309 63.200 0.182 0.000 0.593 363 K N 0.568 121.060 120.400 0.153 0.000 2.097 363 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 363 K C 1.238 177.912 176.600 0.123 0.000 1.050 363 K CA 1.273 57.626 56.287 0.111 0.000 0.938 363 K CB -0.358 32.195 32.500 0.087 0.000 0.718 363 K HN 0.424 nan 8.250 nan 0.000 0.442 364 F N 0.459 120.467 119.950 0.097 0.000 2.163 364 F HA -0.061 4.466 4.527 0.000 0.000 0.297 364 F C 2.150 178.043 175.800 0.156 0.000 1.094 364 F CA 1.055 59.117 58.000 0.103 0.000 1.290 364 F CB -0.027 39.035 39.000 0.105 0.000 1.017 364 F HN 0.188 nan 8.300 nan 0.000 0.483 365 W N 1.102 122.531 121.300 0.215 0.000 2.388 365 W HA -0.214 4.446 4.660 -0.000 0.000 0.294 365 W C 1.984 178.525 176.519 0.038 0.000 1.212 365 W CA 1.531 58.955 57.345 0.131 0.000 1.271 365 W CB -0.226 29.291 29.460 0.095 0.000 1.126 365 W HN 0.043 nan 8.180 nan 0.000 0.535 366 E N 0.060 120.255 120.200 -0.008 0.000 2.118 366 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 366 E C 2.406 178.861 176.600 -0.243 0.000 0.992 366 E CA 2.207 58.517 56.400 -0.150 0.000 0.804 366 E CB -0.923 28.756 29.700 -0.037 0.000 0.741 366 E HN 0.302 nan 8.360 nan 0.000 0.458 367 G N -0.474 108.185 108.800 -0.235 0.000 2.402 367 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 367 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 367 G C 1.688 176.393 174.900 -0.324 0.000 1.162 367 G CA 0.869 45.790 45.100 -0.299 0.000 0.777 367 G HN 0.227 nan 8.290 nan 0.000 0.539 368 V N 0.979 120.681 119.914 -0.353 0.000 2.343 368 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 368 V C 2.899 178.700 176.094 -0.488 0.000 1.051 368 V CA 1.369 63.455 62.300 -0.357 0.000 1.036 368 V CB -0.478 31.151 31.823 -0.323 0.000 0.654 368 V HN 0.329 nan 8.190 nan 0.000 0.451 369 L N -0.607 120.197 121.223 -0.699 0.000 2.042 369 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 369 L C 2.774 179.461 176.870 -0.305 0.000 1.076 369 L CA 1.890 56.397 54.840 -0.555 0.000 0.749 369 L CB -0.555 41.174 42.059 -0.550 0.000 0.893 369 L HN 0.266 nan 8.230 nan 0.000 0.432 370 R N -0.245 120.099 120.500 -0.259 0.000 2.097 370 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 370 R C 2.215 178.428 176.300 -0.146 0.000 1.135 370 R CA 2.028 58.025 56.100 -0.173 0.000 0.934 370 R CB -0.341 29.864 30.300 -0.158 0.000 0.846 370 R HN 0.138 nan 8.270 nan 0.000 0.431 371 V N 1.231 121.052 119.914 -0.156 0.000 2.392 371 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 371 V C 2.238 178.272 176.094 -0.100 0.000 1.059 371 V CA 1.356 63.588 62.300 -0.113 0.000 1.051 371 V CB -0.560 31.199 31.823 -0.107 0.000 0.658 371 V HN 0.345 nan 8.190 nan 0.000 0.455 372 L N 0.742 121.883 121.223 -0.137 0.000 2.187 372 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 372 L C 1.897 178.717 176.870 -0.083 0.000 1.100 372 L CA 1.945 56.717 54.840 -0.113 0.000 0.765 372 L CB -1.256 40.704 42.059 -0.165 0.000 0.904 372 L HN 0.454 nan 8.230 nan 0.000 0.437 373 N N -1.829 116.817 118.700 -0.090 0.000 2.395 373 N HA -0.090 4.650 4.740 -0.000 0.000 0.175 373 N C 1.447 176.926 175.510 -0.052 0.000 1.029 373 N CA 0.347 53.357 53.050 -0.067 0.000 0.897 373 N CB 0.057 38.501 38.487 -0.072 0.000 0.991 373 N HN 0.477 nan 8.380 nan 0.000 0.441 374 Q N 0.704 120.472 119.800 -0.053 0.000 2.364 374 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 374 Q C 1.584 177.568 176.000 -0.025 0.000 0.970 374 Q CA 0.789 56.569 55.803 -0.038 0.000 0.888 374 Q CB -0.023 28.693 28.738 -0.036 0.000 0.951 374 Q HN 0.628 nan 8.270 nan 0.000 0.469 375 I N -4.745 115.810 120.570 -0.025 0.000 4.082 375 I HA 0.273 4.443 4.170 -0.000 0.000 0.337 375 I C 0.097 176.205 176.117 -0.015 0.000 1.352 375 I CA -0.356 60.939 61.300 -0.009 0.000 1.097 375 I CB 0.968 38.970 38.000 0.004 0.000 1.048 375 I HN -0.263 nan 8.210 nan 0.000 0.393 376 S N 2.096 117.780 115.700 -0.026 0.000 2.416 376 S HA 0.492 4.962 4.470 -0.000 0.000 0.302 376 S C 1.024 175.608 174.600 -0.027 0.000 1.120 376 S CA -0.090 58.096 58.200 -0.023 0.000 1.067 376 S CB 0.919 64.103 63.200 -0.027 0.000 1.057 376 S HN 0.633 nan 8.310 nan 0.000 0.518 377 G N 1.232 110.017 108.800 -0.024 0.000 3.079 377 G HA2 0.039 3.999 3.960 -0.000 0.000 0.233 377 G HA3 0.039 3.999 3.960 -0.000 0.000 0.233 377 G C 0.977 175.864 174.900 -0.021 0.000 1.062 377 G CA -0.012 45.069 45.100 -0.032 0.000 0.809 377 G HN 0.677 nan 8.290 nan 0.000 0.535 378 T N -3.141 111.406 114.554 -0.010 0.000 3.105 378 T HA 0.642 4.992 4.350 -0.000 0.000 0.253 378 T C 0.483 175.181 174.700 -0.003 0.000 1.047 378 T CA 0.685 62.783 62.100 -0.004 0.000 0.944 378 T CB -0.079 68.792 68.868 0.005 0.000 1.016 378 T HN 1.171 nan 8.240 nan 0.000 0.544 395 Q N 1.387 121.262 119.800 0.125 0.000 2.249 395 Q HA 0.363 4.703 4.340 -0.000 0.000 0.226 395 Q C -0.171 175.856 176.000 0.045 0.000 0.983 395 Q CA -0.574 55.246 55.803 0.028 0.000 0.930 395 Q CB 1.037 29.750 28.738 -0.042 0.000 1.193 395 Q HN 0.368 nan 8.270 nan 0.000 0.508 396 L N 1.510 122.750 121.223 0.028 0.000 2.361 396 L HA 0.123 4.463 4.340 -0.000 0.000 0.278 396 L C 0.551 177.443 176.870 0.038 0.000 1.113 396 L CA -0.098 54.765 54.840 0.037 0.000 0.849 396 L CB 0.458 42.533 42.059 0.027 0.000 1.155 396 L HN 0.615 nan 8.230 nan 0.000 0.452 397 T N -0.445 114.141 114.554 0.052 0.000 3.016 397 T HA 0.213 4.563 4.350 -0.000 0.000 0.335 397 T C 1.460 176.197 174.700 0.062 0.000 1.176 397 T CA -0.312 61.817 62.100 0.048 0.000 0.987 397 T CB 1.147 70.044 68.868 0.048 0.000 1.073 397 T HN 0.750 nan 8.240 nan 0.000 0.547 398 G N 3.570 112.401 108.800 0.051 0.000 2.845 398 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.224 398 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.224 398 G C 0.915 175.866 174.900 0.084 0.000 1.073 398 G CA 0.657 45.793 45.100 0.061 0.000 0.713 398 G HN 0.758 nan 8.290 nan 0.000 0.625 399 M N 0.376 120.019 119.600 0.071 0.000 3.201 399 M HA 0.212 4.692 4.480 -0.000 0.000 0.194 399 M C 0.134 176.478 176.300 0.073 0.000 1.313 399 M CA -0.232 55.104 55.300 0.061 0.000 1.332 399 M CB -0.435 32.181 32.600 0.028 0.000 1.542 399 M HN 0.264 nan 8.290 nan 0.000 0.428 400 Y N 0.809 121.116 120.300 0.012 0.000 2.377 400 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 400 Y C -0.191 175.716 175.900 0.011 0.000 1.108 400 Y CA -0.026 58.081 58.100 0.013 0.000 1.308 400 Y CB 0.528 38.997 38.460 0.015 0.000 1.216 400 Y HN 0.257 nan 8.280 nan 0.000 0.518 401 M N 0.000 119.274 119.600 -0.543 0.000 2.572 401 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 401 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 401 M CB 0.000 32.513 32.600 -0.146 0.000 1.302 401 M HN 0.000 nan 8.290 nan 0.000 0.411