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_B DATA FIRST_RESID 392 DATA SEQUENCE ACGRRHK 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 nan 4.320 nan 0.000 0.244 392 A C 0.000 177.588 177.584 0.006 0.000 1.274 392 A CA 0.000 52.041 52.037 0.006 0.000 0.836 392 A CB 0.000 19.004 19.000 0.007 0.000 0.831 393 C N -1.573 117.731 119.300 0.007 0.000 3.336 393 C HA 0.936 5.396 4.460 0.000 0.000 0.352 393 C C 1.595 176.590 174.990 0.009 0.000 1.567 393 C CA 0.015 59.038 59.018 0.008 0.000 1.328 393 C CB 0.823 28.566 27.740 0.006 0.000 1.922 393 C HN 2.982 nan 8.230 nan 0.000 0.439 394 G N 0.499 109.304 108.800 0.010 0.000 2.216 394 G HA2 -0.286 3.674 3.960 0.000 0.000 0.269 394 G HA3 -0.286 3.674 3.960 0.000 0.000 0.269 394 G C 0.074 174.983 174.900 0.015 0.000 0.981 394 G CA 1.115 46.222 45.100 0.011 0.000 0.658 394 G HN 1.102 nan 8.290 nan 0.000 0.539 395 R N 0.721 121.232 120.500 0.018 0.000 2.205 395 R HA 0.580 4.920 4.340 0.000 0.000 0.342 395 R C 1.446 177.769 176.300 0.039 0.000 1.058 395 R CA -0.219 55.897 56.100 0.026 0.000 0.904 395 R CB 0.236 30.551 30.300 0.026 0.000 1.089 395 R HN 0.673 nan 8.270 nan 0.000 0.471 396 R N 1.865 122.393 120.500 0.047 0.000 1.222 396 R HA 0.328 4.668 4.340 0.000 0.000 0.089 396 R C -0.178 176.209 176.300 0.145 0.000 1.314 396 R CA -0.263 55.880 56.100 0.071 0.000 2.025 396 R CB -0.070 30.263 30.300 0.055 0.000 0.991 396 R HN 0.510 nan 8.270 nan 0.000 0.686 397 H N -0.019 119.051 119.070 -0.000 0.000 3.061 397 H HA 0.398 4.954 4.556 -0.000 0.000 0.210 397 H C -1.368 173.960 175.328 -0.000 0.000 1.326 397 H CA 0.608 56.656 56.048 -0.000 0.000 1.380 397 H CB 0.073 29.835 29.762 -0.000 0.000 2.147 397 H HN 0.818 nan 8.280 nan 0.000 0.562 398 K N 0.000 120.324 120.400 -0.126 0.000 2.780 398 K HA 0.000 4.320 4.320 0.000 0.000 0.191 398 K CA 0.000 nan 56.287 nan 0.000 0.838 398 K CB 0.000 nan 32.500 nan 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543