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 3e0m_1_F DATA FIRST_RESID -1 DATA SEQUENCE SHMA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.686 174.600 0.144 0.000 1.055 -1 S CA 0.000 58.281 58.200 0.135 0.000 1.107 -1 S CB 0.000 63.232 63.200 0.054 0.000 0.593 0 H N 1.951 121.021 119.070 -0.000 0.000 2.630 0 H HA 0.693 5.249 4.556 -0.000 0.000 0.343 0 H C 0.336 175.664 175.328 -0.000 0.000 1.232 0 H CA -0.952 55.096 56.048 -0.000 0.000 1.294 0 H CB 0.757 30.519 29.762 -0.000 0.000 1.746 0 H HN 0.694 nan 8.280 nan 0.000 0.593 1 M N 0.813 120.472 119.600 0.099 0.000 2.238 1 M HA 0.480 4.960 4.480 0.000 0.000 0.347 1 M C -0.072 176.267 176.300 0.066 0.000 1.173 1 M CA 0.150 55.482 55.300 0.053 0.000 1.147 1 M CB 0.738 33.355 32.600 0.028 0.000 1.547 1 M HN 0.664 nan 8.290 nan 0.000 0.455 2 A N 0.000 122.844 122.820 0.040 0.000 2.254 2 A HA 0.000 4.320 4.320 0.000 0.000 0.244 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 A HN 0.000 nan 8.150 nan 0.000 0.486