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 2z4e_1_J DATA FIRST_RESID 1 DATA SEQUENCE GHRPY 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 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 H N -0.272 118.769 119.070 -0.049 0.000 2.585 2 H HA 0.794 5.350 4.556 0.000 0.000 0.338 2 H C -0.865 174.413 175.328 -0.084 0.000 1.295 2 H CA -0.843 55.161 56.048 -0.073 0.000 1.356 2 H CB 1.514 31.223 29.762 -0.089 0.000 1.736 2 H HN 0.357 nan 8.280 nan 0.000 0.629 3 R N 1.480 121.827 120.500 -0.254 0.000 2.472 3 R HA 0.320 4.660 4.340 -0.000 0.000 0.294 3 R C -2.577 173.566 176.300 -0.261 0.000 1.243 3 R CA -1.908 54.013 56.100 -0.298 0.000 1.023 3 R CB 0.574 30.778 30.300 -0.161 0.000 1.157 3 R HN 0.583 nan 8.270 nan 0.000 0.530 4 P HA -0.012 nan 4.420 nan 0.000 0.267 4 P C -0.176 177.052 177.300 -0.120 0.000 1.201 4 P CA 0.253 63.293 63.100 -0.099 0.000 0.775 4 P CB 0.434 32.137 31.700 0.004 0.000 0.854 5 Y N 0.000 120.332 120.300 0.053 0.000 0.000 5 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 5 Y CA 0.000 58.118 58.100 0.029 0.000 0.000 5 Y CB 0.000 38.477 38.460 0.029 0.000 0.000 5 Y HN 0.000 nan 8.280 nan 0.000 0.000