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_B 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 0.000 176.300 176.300 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 0.000 0.000 0.687 7 D N 1.764 122.163 120.400 -0.001 0.000 2.097 7 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 7 D C 0.385 176.686 176.300 0.003 0.000 0.989 7 D CA 2.045 56.045 54.000 0.000 0.000 0.827 7 D CB 0.522 41.322 40.800 0.001 0.000 0.966 7 D HN -0.215 8.155 8.370 -0.001 0.000 0.456 14 S N 1.640 117.353 115.700 0.022 0.000 2.355 14 S HA -0.249 4.193 4.470 -0.047 0.000 0.222 14 S C 1.031 175.735 174.600 0.172 0.000 1.031 14 S CA 2.379 60.609 58.200 0.049 0.000 0.993 14 S CB 0.596 63.847 63.200 0.085 0.000 0.859 14 S HN -0.066 8.256 8.310 0.021 0.000 0.453 21 N N 1.136 119.714 118.700 -0.203 0.000 2.084 21 N HA -0.170 4.456 4.740 -0.190 0.000 0.190 21 N C 0.660 176.128 175.510 -0.070 0.000 1.030 21 N CA 1.916 54.865 53.050 -0.168 0.000 0.849 21 N CB 0.628 39.005 38.487 -0.183 0.000 1.012 21 N HN -0.042 8.192 8.380 -0.243 0.000 0.423 28 K N 1.987 122.380 120.400 -0.012 0.000 2.007 28 K HA -0.117 4.197 4.320 -0.009 0.000 0.206 28 K C 0.371 176.966 176.600 -0.008 0.000 1.047 28 K CA 2.490 58.771 56.287 -0.010 0.000 0.937 28 K CB 0.797 33.291 32.500 -0.011 0.000 0.718 28 K HN -0.289 7.953 8.250 -0.014 0.000 0.438 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 -0.005 0.000 0.000