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 1n86_1_J 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 0.000 175.013 174.900 0.189 0.000 0.946 1 G CA 0.000 45.183 45.100 0.139 0.000 0.502 2 H N 1.081 120.151 119.070 -0.000 0.000 2.600 2 H HA 0.771 5.327 4.556 -0.000 0.000 0.357 2 H C -0.958 174.370 175.328 -0.000 0.000 1.106 2 H CA -1.369 54.679 56.048 -0.000 0.000 1.193 2 H CB 1.828 31.590 29.762 -0.000 0.000 1.594 2 H HN 0.370 nan 8.280 nan 0.000 0.526 3 R N 3.467 123.940 120.500 -0.045 0.000 2.360 3 R HA 0.371 4.711 4.340 0.000 0.000 0.318 3 R C -1.711 174.562 176.300 -0.045 0.000 0.950 3 R CA -1.528 54.516 56.100 -0.093 0.000 0.837 3 R CB 0.748 31.020 30.300 -0.046 0.000 1.165 3 R HN 0.715 nan 8.270 nan 0.000 0.458 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 4 P CB 0.000 31.686 31.700 -0.023 0.000 0.726