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 1kuk_1_B DATA FIRST_RESID 251 DATA SEQUENCE EKW 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.529 176.600 -0.119 0.000 1.382 251 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 251 E CB 0.000 29.566 29.700 -0.224 0.000 0.812 252 K N 2.051 122.433 120.400 -0.030 0.000 2.206 252 K HA 0.722 5.046 4.320 0.008 0.000 0.264 252 K C -0.614 176.096 176.600 0.183 0.000 0.967 252 K CA -0.804 55.520 56.287 0.061 0.000 0.844 252 K CB 1.528 34.067 32.500 0.065 0.000 1.099 252 K HN 0.658 nan 8.250 nan 0.000 0.441 253 W N 0.000 121.300 121.300 -0.000 0.000 2.388 253 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 253 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 253 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535