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 1acy_1_P DATA FIRST_RESID 315 DATA SEQUENCE HIXXGPGRAF YT 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 315 H HA 0.000 nan 4.556 nan 0.000 0.296 315 H C 0.000 175.210 175.328 -0.197 0.000 0.993 315 H CA 0.000 55.894 56.048 -0.257 0.000 1.023 315 H CB 0.000 29.486 29.762 -0.459 0.000 1.292 320 P HA 0.381 nan 4.420 nan 0.000 0.274 320 P C 1.029 178.319 177.300 -0.017 0.000 1.231 320 P CA 1.427 64.512 63.100 -0.024 0.000 0.790 320 P CB 1.258 32.969 31.700 0.019 0.000 0.951 321 G N 2.237 110.989 108.800 -0.080 0.000 2.347 321 G HA2 -0.400 3.560 3.960 0.000 0.000 0.247 321 G HA3 -0.400 3.560 3.960 0.000 0.000 0.247 321 G C 1.442 176.144 174.900 -0.330 0.000 1.037 321 G CA 0.600 45.627 45.100 -0.121 0.000 0.622 321 G HN 0.672 nan 8.290 nan 0.000 0.521 322 R N 0.826 121.206 120.500 -0.200 0.000 2.323 322 R HA -0.304 4.036 4.340 0.000 0.000 0.259 322 R C 2.837 179.038 176.300 -0.165 0.000 1.104 322 R CA 3.374 59.373 56.100 -0.167 0.000 0.961 322 R CB -0.777 29.434 30.300 -0.148 0.000 0.929 322 R HN 1.138 nan 8.270 nan 0.000 0.457 323 A N 0.393 123.003 122.820 -0.351 0.000 1.858 323 A HA -0.134 4.186 4.320 0.000 0.000 0.216 323 A C 1.382 178.882 177.584 -0.140 0.000 1.190 323 A CA 1.554 53.418 52.037 -0.287 0.000 0.617 323 A CB -0.442 18.321 19.000 -0.394 0.000 0.827 323 A HN 0.516 nan 8.150 nan 0.000 0.443 324 F N -3.141 116.860 119.950 0.085 0.000 2.983 324 F HA 0.458 4.985 4.527 0.000 0.000 0.307 324 F C 0.836 176.701 175.800 0.108 0.000 1.218 324 F CA -1.955 56.089 58.000 0.073 0.000 1.323 324 F CB -1.157 37.868 39.000 0.042 0.000 0.989 324 F HN 0.186 nan 8.300 nan 0.000 0.509 325 Y N 1.701 122.061 120.300 0.099 0.000 2.181 325 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 325 Y C 1.277 177.210 175.900 0.055 0.000 1.179 325 Y CA 1.298 59.434 58.100 0.060 0.000 1.179 325 Y CB -0.576 37.851 38.460 -0.055 0.000 0.973 325 Y HN 0.198 nan 8.280 nan 0.000 0.519 326 T N 0.000 114.576 114.554 0.037 0.000 3.816 326 T HA 0.000 4.350 4.350 0.000 0.000 0.228 326 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 326 T CB 0.000 68.880 68.868 0.020 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658