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 3nim_1_X DATA FIRST_RESID 1 DATA SEQUENCE RRAA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 R N 0.024 120.524 120.500 -0.000 0.000 2.540 2 R HA 0.778 5.118 4.340 -0.000 0.000 0.287 2 R C -0.369 175.931 176.300 -0.000 0.000 0.980 2 R CA -0.572 55.528 56.100 -0.000 0.000 0.966 2 R CB 1.588 31.888 30.300 -0.000 0.000 1.106 2 R HN 0.579 8.849 8.270 -0.000 0.000 0.480 3 A N 2.464 125.284 122.820 -0.000 0.000 2.476 3 A HA 0.439 4.759 4.320 -0.000 0.000 0.275 3 A C 0.710 178.294 177.584 -0.000 0.000 1.133 3 A CA 0.484 52.521 52.037 -0.000 0.000 0.797 3 A CB -1.001 17.999 19.000 -0.000 0.000 1.081 3 A HN 1.463 9.613 8.150 -0.000 0.000 0.510 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486