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 3g7l_1_P DATA FIRST_RESID 4 DATA SEQUENCE KQTARXS 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 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K C 0.000 176.600 176.600 -0.000 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5 Q N 2.982 122.782 119.800 -0.000 0.000 2.293 5 Q HA 0.368 4.708 4.340 -0.000 0.000 0.261 5 Q C -0.458 175.542 176.000 -0.000 0.000 0.960 5 Q CA -0.248 55.555 55.803 -0.000 0.000 0.882 5 Q CB 1.607 30.345 28.738 -0.000 0.000 1.275 5 Q HN 0.163 8.433 8.270 -0.000 0.000 0.445 6 T N -1.343 113.211 114.554 -0.000 0.000 2.907 6 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 6 T C -0.930 173.770 174.700 -0.000 0.000 1.043 6 T CA -0.585 61.515 62.100 -0.000 0.000 1.003 6 T CB 1.417 70.285 68.868 -0.000 0.000 1.084 6 T HN -0.014 8.226 8.240 -0.000 0.000 0.483 7 A N 1.982 124.802 122.820 -0.000 0.000 2.612 7 A HA 0.540 4.860 4.320 -0.000 0.000 0.293 7 A C -1.230 176.354 177.584 -0.000 0.000 1.075 7 A CA -0.906 51.132 52.037 -0.000 0.000 0.680 7 A CB 1.992 20.992 19.000 -0.000 0.000 1.279 7 A HN 0.822 8.972 8.150 -0.000 0.000 0.411 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517