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 3k05_1_D DATA FIRST_RESID 140 DATA SEQUENCE QEY 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 140 Q HA 0.000 nan 4.340 nan 0.000 0.214 140 Q C 0.000 175.775 176.000 -0.375 0.000 1.003 140 Q CA 0.000 55.645 55.803 -0.264 0.000 1.022 140 Q CB 0.000 28.515 28.738 -0.371 0.000 1.108 141 E N 2.219 122.181 120.200 -0.397 0.000 2.242 141 E HA 0.550 4.900 4.350 -0.001 0.000 0.275 141 E C -0.796 175.493 176.600 -0.518 0.000 1.002 141 E CA -0.480 55.739 56.400 -0.301 0.000 0.841 141 E CB 1.238 30.863 29.700 -0.126 0.000 1.109 141 E HN 0.490 nan 8.360 nan 0.000 0.394 142 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 142 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 142 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 142 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 142 Y HN 0.000 nan 8.280 nan 0.000 0.758