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 2oy2_1_W 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 3.335 126.155 122.820 -0.000 0.000 2.365 208 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 208 A C -0.095 177.489 177.584 -0.000 0.000 1.091 208 A CA 0.081 52.118 52.037 -0.000 0.000 0.763 208 A CB 1.362 20.362 19.000 -0.000 0.000 1.248 208 A HN 0.929 9.079 8.150 -0.000 0.000 0.442 209 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