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 2puq_1_I DATA FIRST_RESID 1 DATA SEQUENCE YTR 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 T N 3.171 117.870 114.554 0.242 0.000 2.870 2 T HA 0.421 4.772 4.350 0.002 0.000 0.300 2 T C 0.196 174.942 174.700 0.076 0.000 0.989 2 T CA 0.080 62.254 62.100 0.123 0.000 1.139 2 T CB 0.495 69.425 68.868 0.104 0.000 0.920 2 T HN 0.368 nan 8.240 nan 0.000 0.537 3 R N 0.000 120.531 120.500 0.051 0.000 2.786 3 R HA 0.000 4.341 4.340 0.002 0.000 0.208 3 R CA 0.000 56.121 56.100 0.035 0.000 0.921 3 R CB 0.000 30.317 30.300 0.028 0.000 0.687 3 R HN 0.000 nan 8.270 nan 0.000 0.535