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_O 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 0.000 174.941 174.900 0.069 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 H N 0.840 119.910 119.070 -0.000 0.000 2.824 2 H HA 0.792 5.348 4.556 -0.000 0.000 0.345 2 H C -1.035 174.293 175.328 -0.000 0.000 1.252 2 H CA -1.108 54.940 56.048 -0.000 0.000 1.246 2 H CB 1.977 31.738 29.762 -0.000 0.000 1.908 2 H HN 0.289 nan 8.280 nan 0.000 0.601 3 R N 1.659 122.186 120.500 0.044 0.000 2.502 3 R HA 0.335 4.675 4.340 0.000 0.000 0.298 3 R C -2.354 174.007 176.300 0.101 0.000 1.018 3 R CA -1.435 54.657 56.100 -0.013 0.000 0.899 3 R CB 1.297 31.598 30.300 0.001 0.000 1.181 3 R HN 0.650 nan 8.270 nan 0.000 0.444 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.156 63.100 0.093 0.000 0.800 4 P CB 0.000 31.757 31.700 0.095 0.000 0.726