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 3gjq_1_E DATA FIRST_RESID 2 DATA SEQUENCE WEHD 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.543 176.519 0.039 0.000 1.175 2 W CA 0.000 57.360 57.345 0.025 0.000 1.226 2 W CB 0.000 29.465 29.460 0.009 0.000 1.126 3 E N 1.328 121.684 120.200 0.260 0.000 2.254 3 E HA 0.353 4.703 4.350 0.000 0.000 0.258 3 E C -0.259 176.396 176.600 0.091 0.000 1.033 3 E CA -0.653 55.806 56.400 0.099 0.000 0.893 3 E CB 1.008 30.707 29.700 -0.002 0.000 1.204 3 E HN 0.047 nan 8.360 nan 0.000 0.425 4 H N -1.122 117.983 119.070 0.058 0.000 2.864 4 H HA 0.525 5.081 4.556 0.000 0.000 0.354 4 H C -0.993 174.354 175.328 0.030 0.000 1.208 4 H CA -0.928 55.142 56.048 0.037 0.000 1.191 4 H CB 1.459 31.238 29.762 0.028 0.000 1.889 4 H HN 0.332 nan 8.280 nan 0.000 0.574 5 D N 0.000 120.491 120.400 0.152 0.000 6.856 5 D HA 0.000 4.640 4.640 0.000 0.000 0.175 5 D CA 0.000 54.049 54.000 0.081 0.000 0.868 5 D CB 0.000 40.831 40.800 0.051 0.000 0.688 5 D HN 0.000 nan 8.370 nan 0.000 0.683