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 2age_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAPR 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A N 2.306 125.126 122.820 -0.000 0.000 2.574 3 A HA 0.936 5.256 4.320 -0.000 0.000 0.297 3 A C -2.993 174.591 177.584 -0.000 0.000 1.062 3 A CA -1.210 50.827 52.037 -0.000 0.000 0.686 3 A CB 0.490 19.490 19.000 -0.000 0.000 1.285 3 A HN 0.788 8.938 8.150 -0.000 0.000 0.403 4 P HA 0.502 4.922 4.420 -0.000 0.000 0.269 4 P C -0.169 177.131 177.300 -0.000 0.000 1.209 4 P CA -0.058 63.042 63.100 -0.000 0.000 0.776 4 P CB 0.449 32.149 31.700 -0.000 0.000 0.876 5 R N 0.000 120.500 120.500 -0.000 0.000 2.786 5 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 5 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 5 R HN 0.000 8.270 8.270 -0.000 0.000 0.535