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 3h9q_1_E DATA FIRST_RESID 2 DATA SEQUENCE RTGN 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 T N -2.006 112.548 114.554 -0.000 0.000 2.630 3 T HA 0.639 4.989 4.350 -0.000 0.000 0.300 3 T C 0.184 174.884 174.700 -0.000 0.000 1.261 3 T CA -0.321 61.779 62.100 -0.000 0.000 1.060 3 T CB 0.156 69.024 68.868 -0.000 0.000 1.670 3 T HN 0.121 8.361 8.240 -0.000 0.000 0.473 4 G N 0.925 109.725 108.800 -0.000 0.000 2.647 4 G HA2 0.442 4.402 3.960 -0.000 0.000 0.234 4 G HA3 0.442 4.402 3.960 -0.000 0.000 0.234 4 G C -0.153 174.747 174.900 -0.000 0.000 1.252 4 G CA -0.034 45.066 45.100 -0.000 0.000 0.846 4 G HN 0.817 9.107 8.290 -0.000 0.000 0.589 5 N N 0.000 118.700 118.700 -0.000 0.000 1.763 5 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 5 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 5 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 N HN 0.000 8.380 8.380 -0.000 0.000 0.667