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 1n73_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 -0.000 0.000 0.244 1 G C 0.000 174.949 174.900 0.081 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 H N 0.891 119.961 119.070 -0.000 0.000 2.277 2 H HA 0.791 5.347 4.556 -0.000 0.000 0.301 2 H C -0.280 175.048 175.328 -0.000 0.000 1.655 2 H CA -0.014 56.034 56.048 -0.000 0.000 1.483 2 H CB 0.292 30.054 29.762 -0.000 0.000 1.741 2 H HN 0.080 nan 8.280 nan 0.000 0.712 3 R N -0.226 120.256 120.500 -0.031 0.000 2.771 3 R HA 0.389 4.729 4.340 -0.000 0.000 0.274 3 R C -1.995 174.297 176.300 -0.014 0.000 0.987 3 R CA -1.689 54.362 56.100 -0.081 0.000 0.908 3 R CB 0.284 30.573 30.300 -0.020 0.000 1.213 3 R HN 0.597 nan 8.270 nan 0.000 0.468 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.692 31.700 -0.014 0.000 0.726