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 2h43_1_I DATA FIRST_RESID 1 DATA SEQUENCE AHRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 H N 0.941 120.011 119.070 -0.000 0.000 2.500 2 H HA 0.788 5.344 4.556 -0.000 0.000 0.351 2 H C -0.925 174.403 175.328 -0.000 0.000 1.281 2 H CA -0.443 55.605 56.048 -0.000 0.000 1.368 2 H CB 0.537 30.299 29.762 -0.000 0.000 1.616 2 H HN 0.491 nan 8.280 nan 0.000 0.591 3 R N 2.321 122.815 120.500 -0.009 0.000 2.435 3 R HA 0.282 4.622 4.340 -0.000 0.000 0.308 3 R C -1.694 174.608 176.300 0.004 0.000 0.975 3 R CA -1.551 54.506 56.100 -0.071 0.000 0.867 3 R CB 0.977 31.260 30.300 -0.027 0.000 1.171 3 R HN 0.751 nan 8.270 nan 0.000 0.470 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.123 63.100 0.039 0.000 0.800 4 P CB 0.000 31.703 31.700 0.006 0.000 0.726