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 1gdu_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAR 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.900 174.900 -0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 A N 1.231 124.051 122.820 -0.000 0.000 2.477 2 A HA 0.705 5.025 4.320 -0.000 0.000 0.246 2 A C 0.772 178.356 177.584 -0.000 0.000 1.078 2 A CA 0.056 52.093 52.037 -0.000 0.000 0.770 2 A CB 0.303 19.303 19.000 -0.000 0.000 1.011 2 A HN 0.400 8.550 8.150 -0.000 0.000 0.494 3 R N 0.000 120.500 120.500 -0.000 0.000 2.786 3 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 R HN 0.000 8.270 8.270 -0.000 0.000 0.535