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_G DATA FIRST_RESID 33 DATA SEQUENCE GGVXKPH 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 0.244 33 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 33 G C 0.000 174.900 174.900 -0.000 0.000 0.946 33 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 34 G N -2.337 106.463 108.800 -0.000 0.000 2.331 34 G HA2 0.567 4.527 3.960 -0.000 0.000 0.479 34 G HA3 0.567 4.527 3.960 -0.000 0.000 0.479 34 G C -0.422 174.478 174.900 -0.000 0.000 1.262 34 G CA 0.554 45.654 45.100 -0.000 0.000 1.029 34 G HN 2.186 10.476 8.290 -0.000 0.000 0.487 38 P HA 0.070 4.490 4.420 -0.000 0.000 0.275 38 P C 0.087 177.387 177.300 -0.000 0.000 1.262 38 P CA 0.151 63.251 63.100 -0.000 0.000 0.834 38 P CB 0.038 31.738 31.700 -0.000 0.000 1.098 39 H N 0.000 119.070 119.070 -0.000 0.000 2.539 39 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 39 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 39 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 39 H HN 0.000 8.280 8.280 -0.000 0.000 0.496