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 3nih_1_B DATA FIRST_RESID 1 DATA SEQUENCE RIA 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 1 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 I N 1.188 121.758 120.570 -0.000 0.000 2.392 2 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 2 I C 0.210 176.327 176.117 -0.000 0.000 0.985 2 I CA -0.162 61.138 61.300 -0.000 0.000 1.221 2 I CB 1.603 39.603 38.000 -0.000 0.000 1.366 2 I HN 0.791 9.001 8.210 -0.000 0.000 0.467 3 A N 0.000 122.820 122.820 -0.000 0.000 2.254 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A HN 0.000 8.150 8.150 -0.000 0.000 0.486