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 2wuc_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 0.000 177.590 177.584 0.010 0.000 1.274 392 A CA 0.000 52.042 52.037 0.008 0.000 0.836 392 A CB 0.000 19.006 19.000 0.009 0.000 0.831 393 C N -0.322 118.983 119.300 0.009 0.000 3.080 393 C HA 0.972 5.432 4.460 -0.000 0.000 0.307 393 C C 1.323 176.319 174.990 0.010 0.000 1.311 393 C CA 0.126 59.149 59.018 0.010 0.000 1.533 393 C CB 0.896 28.640 27.740 0.008 0.000 1.970 393 C HN 2.961 nan 8.230 nan 0.000 0.467 394 G N 1.110 109.916 108.800 0.011 0.000 2.176 394 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.253 394 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.253 394 G C -0.220 174.687 174.900 0.012 0.000 0.979 394 G CA 0.424 45.530 45.100 0.010 0.000 0.641 394 G HN 0.949 nan 8.290 nan 0.000 0.530 395 R N 0.206 120.716 120.500 0.016 0.000 2.532 395 R HA 0.804 5.144 4.340 -0.000 0.000 0.295 395 R C 1.200 177.520 176.300 0.034 0.000 0.968 395 R CA -0.600 55.511 56.100 0.018 0.000 0.916 395 R CB 0.786 31.094 30.300 0.013 0.000 1.124 395 R HN 0.370 nan 8.270 nan 0.000 0.463 396 R N 0.082 120.603 120.500 0.036 0.000 2.221 396 R HA 0.294 4.634 4.340 -0.000 0.000 0.157 396 R C 0.352 176.721 176.300 0.114 0.000 0.876 396 R CA -0.243 55.896 56.100 0.064 0.000 1.500 396 R CB 0.064 30.393 30.300 0.050 0.000 1.353 396 R HN 0.668 nan 8.270 nan 0.000 0.598 397 H N -2.037 117.033 119.070 -0.000 0.000 2.039 397 H HA 0.302 4.858 4.556 -0.000 0.000 0.141 397 H C -0.854 174.474 175.328 -0.000 0.000 1.103 397 H CA 0.929 56.977 56.048 -0.000 0.000 1.115 397 H CB 0.783 30.545 29.762 -0.000 0.000 0.802 397 H HN 0.386 nan 8.280 nan 0.000 0.282 398 K N 0.000 120.496 120.400 0.160 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