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 1j9n_1_C DATA FIRST_RESID 13 DATA SEQUENCE KWKXA 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 13 K HA 0.000 3.726 4.320 -0.991 0.000 0.191 13 K C 0.000 176.211 176.600 -0.649 0.000 0.988 13 K CA 0.000 55.817 56.287 -0.783 0.000 0.838 13 K CB 0.000 32.033 32.500 -0.778 0.000 1.064 14 W N 2.008 123.308 121.300 -0.000 0.000 2.064 14 W HA -0.358 4.302 4.660 -0.000 0.000 0.294 14 W C -0.336 176.183 176.519 -0.000 0.000 1.202 14 W CA 1.078 58.423 57.345 -0.000 0.000 1.120 14 W CB -1.076 28.384 29.460 -0.000 0.000 0.885 14 W HN -0.124 7.832 8.180 -0.374 0.000 0.541 17 A N 0.000 122.853 122.820 0.054 0.000 0.000 17 A HA 0.000 4.338 4.320 0.031 0.000 0.000 17 A CA 0.000 52.060 52.037 0.038 0.000 0.000 17 A CB 0.000 19.018 19.000 0.030 0.000 0.000 17 A HN 0.000 8.183 8.150 0.055 0.000 0.000