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 3f86_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 4.340 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 56.100 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 1.157 121.557 120.400 0.001 0.000 2.117 7 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 7 D C 0.508 176.811 176.300 0.005 0.000 0.982 7 D CA 1.532 55.533 54.000 0.001 0.000 0.828 7 D CB 0.630 41.431 40.800 0.001 0.000 0.967 7 D HN -0.173 8.198 8.370 0.001 0.000 0.464 14 S N 1.251 116.980 115.700 0.048 0.000 2.357 14 S HA -0.258 4.217 4.470 0.009 0.000 0.221 14 S C 0.757 175.497 174.600 0.233 0.000 1.031 14 S CA 2.557 60.808 58.200 0.085 0.000 0.982 14 S CB 0.535 63.782 63.200 0.078 0.000 0.853 14 S HN -0.131 8.201 8.310 0.038 0.000 0.458 21 N N 0.971 119.539 118.700 -0.221 0.000 2.106 21 N HA -0.142 4.476 4.740 -0.204 0.000 0.188 21 N C 0.603 176.053 175.510 -0.100 0.000 1.029 21 N CA 1.791 54.715 53.050 -0.209 0.000 0.848 21 N CB 0.675 38.966 38.487 -0.325 0.000 1.007 21 N HN -0.130 8.088 8.380 -0.270 0.000 0.423 28 K N 1.615 122.008 120.400 -0.012 0.000 2.001 28 K HA -0.180 4.134 4.320 -0.009 0.000 0.208 28 K C 0.528 177.123 176.600 -0.008 0.000 1.048 28 K CA 2.499 58.780 56.287 -0.010 0.000 0.932 28 K CB 0.711 33.204 32.500 -0.012 0.000 0.715 28 K HN -0.379 7.862 8.250 -0.014 0.000 0.437 32 E N 0.000 120.198 120.200 -0.004 0.000 0.000 32 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 32 E HN 0.000 8.357 8.360 -0.004 0.000 0.000