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 2oyh_1_H 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 -0.001 0.000 0.244 1 G C 0.000 174.955 174.900 0.091 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 H N -0.287 118.783 119.070 -0.000 0.000 2.748 2 H HA 0.743 5.299 4.556 -0.000 0.000 0.315 2 H C -0.707 174.621 175.328 -0.000 0.000 1.429 2 H CA -1.025 55.023 56.048 -0.000 0.000 1.444 2 H CB 1.409 31.171 29.762 -0.000 0.000 1.827 2 H HN 0.372 nan 8.280 nan 0.000 0.754 3 R N 1.838 122.373 120.500 0.059 0.000 2.629 3 R HA 0.254 4.594 4.340 -0.001 0.000 0.277 3 R C -1.911 174.426 176.300 0.061 0.000 1.637 3 R CA -1.337 54.758 56.100 -0.008 0.000 1.663 3 R CB 0.149 30.451 30.300 0.005 0.000 1.228 3 R HN 0.693 nan 8.270 nan 0.000 0.632 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.182 63.100 0.137 0.000 0.800 4 P CB 0.000 31.796 31.700 0.159 0.000 0.726