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 3omg_1_C DATA FIRST_RESID 2 DATA SEQUENCE GRAXGQ 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 R N 0.455 120.955 120.500 -0.000 0.000 2.148 3 R HA 0.300 4.640 4.340 -0.000 0.000 0.227 3 R C 1.804 178.104 176.300 -0.000 0.000 1.103 3 R CA 0.925 57.025 56.100 -0.000 0.000 0.983 3 R CB 0.031 30.331 30.300 -0.000 0.000 0.874 3 R HN 0.409 8.679 8.270 -0.000 0.000 0.451 7 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 7 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 7 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 7 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 7 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481