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 3k0k_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.967 177.300 -0.555 0.000 1.155 2 P CA 0.000 62.904 63.100 -0.327 0.000 0.800 2 P CB 0.000 31.497 31.700 -0.338 0.000 0.726 3 T N -1.713 112.474 114.554 -0.611 0.000 2.950 3 T HA 0.906 5.256 4.350 -0.000 0.000 0.288 3 T C -0.405 173.781 174.700 -0.856 0.000 1.035 3 T CA -0.559 61.198 62.100 -0.572 0.000 1.028 3 T CB 1.136 69.869 68.868 -0.225 0.000 1.109 3 T HN 0.188 nan 8.240 nan 0.000 0.514 4 F N 0.000 119.950 119.950 -0.000 0.000 2.286 4 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 4 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 4 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 4 F HN 0.000 nan 8.300 nan 0.000 0.574