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 2q9i_1_S 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 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 H N 0.800 119.870 119.070 -0.000 0.000 2.548 2 H HA 0.764 5.320 4.556 -0.000 0.000 0.331 2 H C 0.038 175.366 175.328 -0.000 0.000 1.093 2 H CA -0.150 55.898 56.048 -0.000 0.000 1.367 2 H CB 1.135 30.897 29.762 -0.000 0.000 1.455 2 H HN 0.391 nan 8.280 nan 0.000 0.519 3 R N 6.009 126.182 120.500 -0.545 0.000 2.278 3 R HA 0.278 4.618 4.340 -0.000 0.000 0.322 3 R C -2.018 173.877 176.300 -0.673 0.000 1.058 3 R CA -1.657 54.186 56.100 -0.429 0.000 0.991 3 R CB 0.353 30.529 30.300 -0.206 0.000 1.140 3 R HN 0.668 nan 8.270 nan 0.000 0.518 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 62.935 63.100 -0.274 0.000 0.800 4 P CB 0.000 31.647 31.700 -0.088 0.000 0.726