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 1j71_1_B DATA FIRST_RESID 336 DATA SEQUENCE TITS 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 336 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 336 T C 0.000 174.700 174.700 -0.000 0.000 1.109 336 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 336 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 337 I N -1.010 119.560 120.570 -0.000 0.000 2.648 337 I HA 0.816 4.986 4.170 -0.000 0.000 0.304 337 I C -0.615 175.502 176.117 -0.000 0.000 1.009 337 I CA -0.825 60.475 61.300 -0.000 0.000 1.114 337 I CB 2.359 40.359 38.000 -0.000 0.000 1.293 337 I HN 0.657 8.867 8.210 -0.000 0.000 0.449 338 T N 4.053 118.607 114.554 -0.000 0.000 2.733 338 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 338 T C 0.292 174.992 174.700 -0.000 0.000 0.956 338 T CA -0.301 61.800 62.100 -0.000 0.000 0.987 338 T CB 0.922 69.790 68.868 -0.000 0.000 0.920 338 T HN 0.708 8.948 8.240 -0.000 0.000 0.470 339 S N 0.000 115.700 115.700 -0.000 0.000 2.498 339 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 339 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 339 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 339 S HN 0.000 8.310 8.310 -0.000 0.000 0.517