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_D 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 2.275 122.475 120.200 -0.000 0.000 2.259 3 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 3 E C 0.108 176.708 176.600 -0.000 0.000 1.027 3 E CA -0.450 55.950 56.400 -0.000 0.000 0.838 3 E CB 0.751 30.451 29.700 -0.000 0.000 1.066 3 E HN 0.174 8.534 8.360 -0.000 0.000 0.401 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