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_A 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 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 7 D N 2.013 122.415 120.400 0.003 0.000 2.097 7 D HA -0.133 4.510 4.640 0.004 0.000 0.195 7 D C 0.691 176.996 176.300 0.008 0.000 0.989 7 D CA 1.670 55.673 54.000 0.005 0.000 0.827 7 D CB 0.504 41.307 40.800 0.005 0.000 0.966 7 D HN -0.120 8.252 8.370 0.003 0.000 0.456 14 S N 0.347 116.082 115.700 0.059 0.000 2.371 14 S HA -0.146 4.355 4.470 0.052 0.000 0.221 14 S C 0.367 175.071 174.600 0.174 0.000 1.036 14 S CA 2.237 60.492 58.200 0.091 0.000 0.965 14 S CB 0.375 63.630 63.200 0.092 0.000 0.845 14 S HN -0.171 8.170 8.310 0.052 0.000 0.475 21 N N 1.032 119.563 118.700 -0.281 0.000 2.171 21 N HA -0.077 4.509 4.740 -0.257 0.000 0.184 21 N C 0.642 176.083 175.510 -0.115 0.000 1.021 21 N CA 1.707 54.603 53.050 -0.256 0.000 0.854 21 N CB 0.723 38.997 38.487 -0.355 0.000 0.994 21 N HN -0.094 8.087 8.380 -0.331 0.000 0.426 28 K N 1.170 121.562 120.400 -0.012 0.000 2.001 28 K HA -0.181 4.134 4.320 -0.009 0.000 0.208 28 K C 0.494 177.090 176.600 -0.008 0.000 1.048 28 K CA 2.355 58.636 56.287 -0.010 0.000 0.932 28 K CB 0.765 33.258 32.500 -0.011 0.000 0.715 28 K HN -0.370 7.871 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 8.237 8.360 -0.004 0.121 0.000