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 1fzg_1_M 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 0.000 175.007 174.900 0.178 0.000 0.946 1 G CA 0.000 45.194 45.100 0.156 0.000 0.502 2 H N -0.188 118.882 119.070 -0.000 0.000 2.497 2 H HA 0.808 5.364 4.556 -0.000 0.000 0.348 2 H C -0.619 174.709 175.328 -0.000 0.000 1.335 2 H CA -0.711 55.337 56.048 -0.000 0.000 1.395 2 H CB 0.806 30.568 29.762 -0.000 0.000 1.658 2 H HN 0.382 nan 8.280 nan 0.000 0.613 3 R N 1.814 122.282 120.500 -0.053 0.000 2.451 3 R HA 0.322 4.662 4.340 0.000 0.000 0.307 3 R C -1.833 174.408 176.300 -0.099 0.000 0.965 3 R CA -1.595 54.413 56.100 -0.152 0.000 0.865 3 R CB 1.077 31.338 30.300 -0.065 0.000 1.174 3 R HN 0.736 nan 8.270 nan 0.000 0.455 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 4 P CB 0.000 31.670 31.700 -0.050 0.000 0.726