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 2id4_1_C DATA FIRST_RESID 2 DATA SEQUENCE RER 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 E N 3.123 123.323 120.200 -0.000 0.000 2.227 3 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 3 E C -0.542 176.058 176.600 -0.000 0.000 0.907 3 E CA -1.150 55.250 56.400 -0.000 0.000 0.786 3 E CB 1.947 31.647 29.700 -0.000 0.000 1.191 3 E HN 0.278 8.638 8.360 -0.000 0.000 0.411 4 R N 0.000 120.500 120.500 -0.000 0.000 2.786 4 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 4 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 4 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 4 R HN 0.000 8.270 8.270 -0.000 0.000 0.535