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 3bvh_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPRP 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 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.653 5.073 4.420 -0.000 0.000 0.279 2 P C -0.998 176.302 177.300 -0.000 0.000 1.252 2 P CA -0.469 62.631 63.100 -0.000 0.000 0.811 2 P CB 1.252 32.952 31.700 -0.000 0.000 1.035 3 R N 1.044 121.544 120.500 -0.000 0.000 2.598 3 R HA 0.495 4.835 4.340 -0.000 0.000 0.279 3 R C -1.509 174.791 176.300 -0.000 0.000 0.984 3 R CA -1.318 54.782 56.100 -0.000 0.000 0.999 3 R CB -0.994 29.306 30.300 -0.000 0.000 1.114 3 R HN 0.554 8.824 8.270 -0.000 0.000 0.493 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726