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 3hqh_1_M DATA FIRST_RESID 169 DATA SEQUENCE ASADSTTEG 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 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A C 0.000 177.584 177.584 -0.000 0.000 1.274 169 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 169 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 170 S N 0.524 116.224 115.700 -0.000 0.000 2.475 170 S HA 0.629 5.099 4.470 -0.000 0.000 0.281 170 S C 0.484 175.084 174.600 -0.000 0.000 1.198 170 S CA 0.178 58.378 58.200 -0.000 0.000 1.063 170 S CB 1.221 64.421 63.200 -0.000 0.000 0.972 170 S HN 1.633 9.943 8.310 -0.000 0.000 0.486 171 A N 2.979 125.799 122.820 -0.000 0.000 2.332 171 A HA 0.604 4.924 4.320 -0.000 0.000 0.258 171 A C 0.027 177.611 177.584 -0.000 0.000 1.087 171 A CA -0.606 51.431 52.037 -0.000 0.000 0.802 171 A CB 0.170 19.169 19.000 -0.000 0.000 1.042 171 A HN 0.890 9.040 8.150 -0.000 0.000 0.489 172 D N -1.002 119.398 120.400 -0.000 0.000 2.552 172 D HA 0.611 5.251 4.640 -0.000 0.000 0.239 172 D C -0.661 175.639 176.300 -0.000 0.000 1.139 172 D CA -0.441 53.559 54.000 -0.000 0.000 0.914 172 D CB 1.629 42.429 40.800 -0.000 0.000 1.461 172 D HN 0.430 8.800 8.370 -0.000 0.000 0.462 173 S N -1.522 114.178 115.700 -0.000 0.000 2.536 173 S HA 0.467 4.937 4.470 -0.000 0.000 0.298 173 S C 0.828 175.428 174.600 -0.000 0.000 1.083 173 S CA -0.218 57.982 58.200 -0.000 0.000 0.995 173 S CB 1.299 64.499 63.200 -0.000 0.000 1.058 173 S HN 0.625 8.935 8.310 -0.000 0.000 0.488 174 T N -0.006 114.548 114.554 -0.000 0.000 3.113 174 T HA 0.132 4.482 4.350 -0.000 0.000 0.263 174 T C 0.795 175.495 174.700 -0.000 0.000 1.143 174 T CA 0.897 62.997 62.100 -0.000 0.000 1.090 174 T CB -0.718 68.150 68.868 -0.000 0.000 0.922 174 T HN 0.751 8.991 8.240 -0.000 0.000 0.521 175 T N -0.918 113.636 114.554 -0.000 0.000 2.907 175 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 175 T C -1.178 173.522 174.700 -0.000 0.000 1.043 175 T CA -1.069 61.032 62.100 -0.000 0.000 1.003 175 T CB 2.314 71.182 68.868 -0.000 0.000 1.084 175 T HN 0.235 8.475 8.240 -0.000 0.000 0.483 176 E N 1.082 121.282 120.200 -0.000 0.000 2.167 176 E HA 0.521 4.871 4.350 -0.000 0.000 0.284 176 E C 0.841 177.441 176.600 -0.000 0.000 1.016 176 E CA -0.288 56.112 56.400 -0.000 0.000 0.817 176 E CB 0.913 30.613 29.700 -0.000 0.000 1.080 176 E HN 1.193 9.553 8.360 -0.000 0.000 0.397 177 G N 0.000 108.800 108.800 -0.000 0.000 5.446 177 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 177 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 177 G HN 0.000 8.290 8.290 -0.000 0.000 0.925