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 3jpx_1_B DATA FIRST_RESID 18 DATA SEQUENCE HRXVLR 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 18 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 18 H C 0.000 175.328 175.328 -0.000 0.000 0.993 18 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 18 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 22 L N 4.002 125.226 121.223 0.002 0.000 2.485 22 L HA 0.388 4.728 4.340 0.000 0.000 0.275 22 L C 1.100 177.967 176.870 -0.006 0.000 1.207 22 L CA 0.031 54.869 54.840 -0.004 0.000 0.855 22 L CB 0.298 42.356 42.059 -0.003 0.000 1.114 22 L HN 0.819 nan 8.230 nan 0.000 0.485 23 R N 0.000 120.494 120.500 -0.010 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 23 R CB 0.000 30.293 30.300 -0.013 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535