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_G 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 0.000 174.969 174.900 0.114 0.000 0.946 1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 2 H N -0.413 118.657 119.070 -0.000 0.000 2.508 2 H HA 0.733 5.289 4.556 -0.000 0.000 0.358 2 H C 0.715 176.043 175.328 -0.000 0.000 1.212 2 H CA -0.568 55.480 56.048 -0.000 0.000 1.356 2 H CB 1.617 31.379 29.762 -0.000 0.000 1.525 2 H HN 0.409 nan 8.280 nan 0.000 0.578 3 R N 1.655 121.863 120.500 -0.486 0.000 2.652 3 R HA 0.273 4.613 4.340 0.000 0.000 0.372 3 R C -1.870 174.162 176.300 -0.446 0.000 1.104 3 R CA -1.136 54.754 56.100 -0.349 0.000 1.072 3 R CB -0.542 29.648 30.300 -0.185 0.000 1.367 3 R HN 0.644 nan 8.270 nan 0.000 0.577 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.912 63.100 -0.314 0.000 0.800 4 P CB 0.000 31.629 31.700 -0.119 0.000 0.726