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 1ygr_1_C DATA FIRST_RESID 2001 DATA SEQUENCE REEXDV 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 2001 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2001 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2001 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2001 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2002 E N 0.916 121.116 120.200 -0.000 0.000 4.719 2002 E HA -0.010 4.340 4.350 -0.000 0.000 0.386 2002 E C -1.619 174.981 176.600 -0.000 0.000 1.085 2002 E CA -0.075 56.325 56.400 -0.000 0.000 0.777 2002 E CB 0.700 30.400 29.700 -0.000 0.000 1.159 2002 E HN 0.452 8.812 8.360 -0.000 0.000 0.603 2006 V N 0.000 119.914 119.914 -0.000 0.000 2.409 2006 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2006 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2006 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2006 V HN 0.000 8.190 8.190 -0.000 0.000 0.556