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 2oxw_1_X DATA FIRST_RESID 207 DATA SEQUENCE IAG 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 207 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 207 I C 0.000 176.117 176.117 -0.000 0.000 0.000 207 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 207 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 208 A N 0.661 123.481 122.820 -0.000 0.000 2.401 208 A HA 0.863 5.183 4.320 -0.000 0.000 0.310 208 A C -0.082 177.502 177.584 -0.000 0.000 1.075 208 A CA -0.053 51.984 52.037 -0.000 0.000 0.746 208 A CB 1.126 20.126 19.000 -0.000 0.000 1.277 208 A HN 1.245 9.395 8.150 -0.000 0.000 0.425 209 G N 0.000 108.800 108.800 -0.000 0.000 5.446 209 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 209 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 209 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 209 G HN 0.000 8.290 8.290 -0.000 0.000 0.925