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 2er9_1_I DATA FIRST_RESID 2 DATA SEQUENCE HPFHXLF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.246 175.328 -0.137 0.000 0.993 2 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 2 H CB 0.000 29.747 29.762 -0.026 0.000 1.292 3 P HA 0.253 nan 4.420 nan 0.000 0.273 3 P C -0.635 176.536 177.300 -0.215 0.000 1.250 3 P CA -0.123 62.979 63.100 0.003 0.000 0.793 3 P CB 1.179 32.877 31.700 -0.003 0.000 1.011 4 F N -0.640 119.356 119.950 0.077 0.000 2.556 4 F HA 0.363 4.890 4.527 -0.000 0.000 0.314 4 F C 0.638 176.524 175.800 0.142 0.000 1.106 4 F CA -0.403 57.651 58.000 0.088 0.000 0.911 4 F CB 1.815 40.855 39.000 0.067 0.000 1.190 4 F HN 0.435 nan 8.300 nan 0.000 0.448 8 F N 0.000 119.897 119.950 -0.088 0.000 2.286 8 F HA 0.000 4.527 4.527 0.000 0.000 0.279 8 F CA 0.000 nan 58.000 nan 0.000 1.383 8 F CB 0.000 nan 39.000 nan 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574