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 3f87_1_C DATA FIRST_RESID 1 DATA SEQUENCE RXKQXEDKXE EXLSKXYHXE NEXARXKKLX GE 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 4.341 4.340 0.001 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 7 D N 1.778 122.179 120.400 0.001 0.000 2.103 7 D HA -0.060 4.581 4.640 0.001 0.000 0.199 7 D C 0.528 176.831 176.300 0.005 0.000 0.978 7 D CA 1.341 55.343 54.000 0.002 0.000 0.829 7 D CB 0.705 41.506 40.800 0.001 0.000 0.981 7 D HN -0.131 8.239 8.370 0.001 0.000 0.464 14 S N 0.419 116.165 115.700 0.077 0.000 2.387 14 S HA -0.225 4.330 4.470 0.143 0.000 0.226 14 S C 0.742 175.446 174.600 0.172 0.000 1.026 14 S CA 2.496 60.767 58.200 0.119 0.000 0.972 14 S CB 0.334 63.576 63.200 0.071 0.000 0.814 14 S HN -0.120 8.224 8.310 0.056 0.000 0.477 21 N N 1.093 119.637 118.700 -0.259 0.000 2.120 21 N HA -0.164 4.444 4.740 -0.222 0.000 0.188 21 N C 0.688 176.072 175.510 -0.209 0.000 1.024 21 N CA 1.818 54.709 53.050 -0.264 0.000 0.852 21 N CB 0.555 38.836 38.487 -0.343 0.000 1.003 21 N HN -0.015 8.179 8.380 -0.310 0.000 0.424 28 K N 1.175 121.562 120.400 -0.021 0.000 2.025 28 K HA -0.160 4.151 4.320 -0.014 0.000 0.207 28 K C 0.314 176.905 176.600 -0.015 0.000 1.049 28 K CA 2.366 58.643 56.287 -0.017 0.000 0.933 28 K CB 0.788 33.278 32.500 -0.018 0.000 0.714 28 K HN -0.334 7.901 8.250 -0.025 0.000 0.438 32 E N 0.000 120.196 120.200 -0.007 0.000 0.000 32 E HA 0.000 4.347 4.350 -0.006 0.000 0.000 32 E CA 0.000 56.396 56.400 -0.006 0.000 0.000 32 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 32 E HN 0.000 8.246 8.360 -0.008 0.109 0.000