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 2qlb_1_E DATA FIRST_RESID 702 DATA SEQUENCE ESM 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 702 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 702 E C 0.000 176.600 176.600 -0.000 0.000 1.382 702 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 702 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 703 S N 0.900 116.600 115.700 -0.000 0.000 2.726 703 S HA 0.839 5.309 4.470 -0.000 0.000 0.308 703 S C -0.266 174.334 174.600 -0.000 0.000 1.115 703 S CA -0.871 57.329 58.200 -0.000 0.000 0.965 703 S CB 1.277 64.477 63.200 -0.000 0.000 1.145 703 S HN 0.450 8.760 8.310 -0.000 0.000 0.532 704 M N 0.000 119.600 119.600 -0.000 0.000 2.572 704 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 704 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 704 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 704 M HN 0.000 8.290 8.290 -0.000 0.000 0.411