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 3k2u_1_B DATA FIRST_RESID 392 DATA SEQUENCE ACGRR 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 392 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 392 A C 0.000 177.584 177.584 -0.000 0.000 1.274 392 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 392 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 393 C N -1.431 117.869 119.300 -0.000 0.000 3.108 393 C HA 0.942 5.402 4.460 -0.000 0.000 0.321 393 C C 1.602 176.592 174.990 -0.000 0.000 1.357 393 C CA 0.219 59.237 59.018 -0.000 0.000 1.562 393 C CB 1.010 28.750 27.740 -0.000 0.000 2.003 393 C HN 2.695 10.925 8.230 -0.000 0.000 0.460 394 G N 0.980 109.780 108.800 -0.000 0.000 2.200 394 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.268 394 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.268 394 G C -0.110 174.790 174.900 -0.000 0.000 0.986 394 G CA 1.053 46.153 45.100 -0.000 0.000 0.677 394 G HN 1.031 9.321 8.290 -0.000 0.000 0.532 395 R N -0.378 120.122 120.500 -0.000 0.000 2.562 395 R HA 0.694 5.034 4.340 -0.000 0.000 0.298 395 R C 0.890 177.190 176.300 -0.000 0.000 0.961 395 R CA -0.761 55.339 56.100 -0.000 0.000 0.881 395 R CB 1.108 31.408 30.300 -0.000 0.000 1.159 395 R HN 0.311 8.581 8.270 -0.000 0.000 0.450 396 R N 0.000 120.500 120.500 -0.000 0.000 0.000 396 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 396 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 396 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 396 R HN 0.000 8.270 8.270 -0.000 0.000 0.000