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 1k9q_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPPPY 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.897 174.900 -0.006 0.000 0.946 3 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 4 P HA 0.286 4.696 4.420 -0.016 0.000 0.275 4 P C -1.783 175.510 177.300 -0.011 0.000 1.227 4 P CA -1.149 61.945 63.100 -0.010 0.000 0.781 4 P CB 0.252 31.950 31.700 -0.004 0.000 0.906 5 P HA 0.239 4.651 4.420 -0.014 0.000 0.274 5 P C -1.783 175.507 177.300 -0.017 0.000 1.246 5 P CA -0.831 62.255 63.100 -0.024 0.000 0.795 5 P CB -0.572 31.102 31.700 -0.044 0.000 1.006 6 P HA 0.156 4.612 4.420 0.059 0.000 0.293 6 P C -1.535 175.796 177.300 0.051 0.000 1.298 6 P CA -0.162 62.963 63.100 0.042 0.000 0.757 6 P CB 0.555 32.283 31.700 0.046 0.000 1.262 7 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 7 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 7 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 7 Y HN 0.000 8.405 8.280 0.208 0.000 0.000