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 3ghg_1_S DATA FIRST_RESID 1 DATA SEQUENCE GHRP 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.051 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 H N -0.389 118.681 119.070 -0.000 0.000 2.710 2 H HA 0.785 5.341 4.556 -0.000 0.000 0.361 2 H C -0.976 174.352 175.328 -0.000 0.000 1.175 2 H CA -1.021 55.027 56.048 -0.000 0.000 1.206 2 H CB 1.806 31.568 29.762 -0.000 0.000 1.750 2 H HN 0.397 nan 8.280 nan 0.000 0.553 3 R N 2.494 123.016 120.500 0.037 0.000 2.352 3 R HA 0.285 4.625 4.340 0.000 0.000 0.304 3 R C -1.998 174.363 176.300 0.101 0.000 1.104 3 R CA -1.460 54.634 56.100 -0.010 0.000 0.991 3 R CB 0.897 31.192 30.300 -0.010 0.000 1.140 3 R HN 0.675 nan 8.270 nan 0.000 0.540 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.191 63.100 0.151 0.000 0.800 4 P CB 0.000 31.799 31.700 0.166 0.000 0.726