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 2fes_1_D DATA FIRST_RESID 56 DATA SEQUENCE YEPIXEEXXQ 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 56 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 56 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 56 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 56 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 57 E N 3.895 124.168 120.200 0.122 0.000 2.316 57 E HA 0.373 4.723 4.350 0.000 0.000 0.275 57 E C -2.326 174.323 176.600 0.083 0.000 1.029 57 E CA -1.641 54.802 56.400 0.073 0.000 0.871 57 E CB 0.699 30.424 29.700 0.041 0.000 1.022 57 E HN 0.301 nan 8.360 nan 0.000 0.418 58 P HA -0.043 nan 4.420 nan 0.000 0.261 58 P C -0.529 176.792 177.300 0.034 0.000 1.173 58 P CA 0.502 63.627 63.100 0.043 0.000 0.760 58 P CB 0.382 32.100 31.700 0.030 0.000 0.783 65 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 65 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 65 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 65 Q HN 0.000 nan 8.270 nan 0.000 0.481