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 2awu_1_C DATA FIRST_RESID 5 DATA SEQUENCE AHH 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.554 177.584 -0.051 0.000 1.274 5 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 5 A CB 0.000 19.000 19.000 0.001 0.000 0.831 6 H N -0.982 117.975 119.070 -0.188 0.000 2.977 6 H HA 0.854 5.410 4.556 -0.001 0.000 0.350 6 H C -0.610 174.503 175.328 -0.358 0.000 1.238 6 H CA -0.670 55.260 56.048 -0.197 0.000 1.124 6 H CB 0.733 30.463 29.762 -0.053 0.000 1.866 6 H HN 0.167 nan 8.280 nan 0.000 0.550 7 H N 0.000 119.198 119.070 0.213 0.000 2.539 7 H HA 0.000 4.556 4.556 0.000 0.000 0.296 7 H CA 0.000 56.115 56.048 0.112 0.000 1.023 7 H CB 0.000 29.801 29.762 0.065 0.000 1.292 7 H HN 0.000 nan 8.280 nan 0.000 0.496