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 3o2q_1_F DATA FIRST_RESID 3 DATA SEQUENCE PTXPSY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.314 177.300 0.023 0.000 1.155 3 P CA 0.000 63.111 63.100 0.019 0.000 0.800 3 P CB 0.000 31.708 31.700 0.013 0.000 0.726 7 S N -0.681 115.032 115.700 0.022 0.000 2.573 7 S HA 0.204 4.674 4.470 -0.000 0.000 0.277 7 S C 0.236 174.871 174.600 0.059 0.000 1.346 7 S CA -0.242 57.988 58.200 0.050 0.000 1.034 7 S CB -0.193 63.032 63.200 0.041 0.000 0.879 7 S HN 0.437 nan 8.310 nan 0.000 0.528 8 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 8 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 8 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 8 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 8 Y HN 0.000 nan 8.280 nan 0.000 0.758