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 3ig6_1_A DATA FIRST_RESID 13 DATA SEQUENCE CGQ 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 13 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 13 C C 0.000 174.990 174.990 -0.000 0.000 0.000 13 C CA 0.000 59.018 59.018 -0.000 0.000 0.000 13 C CB 0.000 27.740 27.740 -0.000 0.000 0.000 14 G N 2.146 110.946 108.800 -0.000 0.000 2.531 14 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.283 14 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.283 14 G C -0.397 174.503 174.900 -0.000 0.000 1.068 14 G CA 0.436 45.536 45.100 -0.000 0.000 1.273 14 G HN 1.112 9.402 8.290 -0.000 0.000 0.532 15 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 15 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 15 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 15 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 15 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481