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 3jr3_1_D DATA FIRST_RESID 9 DATA SEQUENCE HKXLRF 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 9 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 9 H C 0.000 175.328 175.328 -0.000 0.000 0.993 9 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 9 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 13 R N 2.636 123.142 120.500 0.011 0.000 2.294 13 R HA 0.763 5.102 4.340 -0.001 0.000 0.319 13 R C 0.109 176.414 176.300 0.008 0.000 0.984 13 R CA -0.387 55.719 56.100 0.009 0.000 0.861 13 R CB 0.550 30.854 30.300 0.007 0.000 1.104 13 R HN 0.388 nan 8.270 nan 0.000 0.451 14 F N 0.000 119.955 119.950 0.008 0.000 2.286 14 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 14 F CA 0.000 58.004 58.000 0.007 0.000 1.383 14 F CB 0.000 39.005 39.000 0.008 0.000 1.145 14 F HN 0.000 nan 8.300 nan 0.000 0.574