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 2q8e_1_F DATA FIRST_RESID 33 DATA SEQUENCE GGV 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 33 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 33 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 33 G C 0.000 174.900 174.900 -0.000 0.000 0.000 33 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 34 G N -2.529 106.271 108.800 -0.000 0.000 2.278 34 G HA2 0.636 4.596 3.960 -0.000 0.000 0.265 34 G HA3 0.636 4.596 3.960 -0.000 0.000 0.265 34 G C -0.643 174.257 174.900 -0.000 0.000 1.329 34 G CA 0.905 46.005 45.100 -0.000 0.000 1.017 34 G HN 2.278 10.568 8.290 -0.000 0.000 0.472 35 V N 0.000 119.914 119.914 -0.000 0.000 2.409 35 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 35 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 35 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 35 V HN 0.000 8.190 8.190 -0.000 0.000 0.556