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 2wub_1_D DATA FIRST_RESID 392 DATA SEQUENCE ACGRRH 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 -3.206 116.094 119.300 -0.000 0.000 3.253 393 C HA 0.670 5.130 4.460 -0.000 0.000 0.342 393 C C 1.138 176.128 174.990 -0.000 0.000 1.306 393 C CA -0.243 58.775 59.018 -0.000 0.000 1.207 393 C CB 0.781 28.521 27.740 -0.000 0.000 1.479 393 C HN 2.753 10.983 8.230 -0.000 0.000 0.469 394 G N 1.218 110.018 108.800 -0.000 0.000 2.221 394 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.265 394 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.265 394 G C -0.330 174.570 174.900 -0.000 0.000 1.041 394 G CA 1.047 46.147 45.100 -0.000 0.000 0.807 394 G HN 1.154 9.444 8.290 -0.000 0.000 0.502 395 R N -1.645 118.855 120.500 -0.000 0.000 3.076 395 R HA 0.864 5.204 4.340 -0.000 0.000 0.239 395 R C 0.079 176.379 176.300 -0.000 0.000 1.392 395 R CA -0.938 55.162 56.100 -0.000 0.000 1.044 395 R CB 0.843 31.143 30.300 -0.000 0.000 1.389 395 R HN 0.087 8.357 8.270 -0.000 0.000 0.498 396 R N -0.352 120.148 120.500 -0.000 0.000 2.655 396 R HA 0.449 4.789 4.340 -0.000 0.000 0.261 396 R C -1.052 175.248 176.300 -0.000 0.000 1.624 396 R CA -0.045 56.056 56.100 -0.000 0.000 1.655 396 R CB 1.154 31.454 30.300 -0.000 0.000 1.356 396 R HN 0.790 9.060 8.270 -0.000 0.000 0.684 397 H N 0.000 119.070 119.070 -0.000 0.000 2.539 397 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 397 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 397 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 397 H HN 0.000 8.280 8.280 -0.000 0.000 0.496