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 2hl3_1_C DATA FIRST_RESID 266 DATA SEQUENCE EEY 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 266 E HA 0.000 nan 4.350 nan 0.000 0.291 266 E C 0.000 176.622 176.600 0.036 0.000 1.382 266 E CA 0.000 56.407 56.400 0.012 0.000 0.976 266 E CB 0.000 29.742 29.700 0.070 0.000 0.812 267 E N 2.939 123.104 120.200 -0.059 0.000 2.293 267 E HA 0.441 4.793 4.350 0.004 0.000 0.270 267 E C -1.260 175.241 176.600 -0.166 0.000 0.879 267 E CA -0.692 55.700 56.400 -0.014 0.000 0.756 267 E CB 2.070 31.752 29.700 -0.030 0.000 1.208 267 E HN 0.286 nan 8.360 nan 0.000 0.428 268 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 268 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 268 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 268 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 268 Y HN 0.000 nan 8.280 nan 0.000 0.758