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_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 0.002 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.302 30.300 0.003 0.000 0.687 7 D N 1.452 121.858 120.400 0.011 0.000 2.117 7 D HA -0.080 4.570 4.640 0.016 0.000 0.198 7 D C 0.413 176.722 176.300 0.015 0.000 0.982 7 D CA 1.947 55.955 54.000 0.013 0.000 0.828 7 D CB 0.613 41.420 40.800 0.011 0.000 0.967 7 D HN -0.028 8.348 8.370 0.009 0.000 0.464 14 S N 0.297 116.069 115.700 0.120 0.000 2.357 14 S HA -0.218 4.483 4.470 0.385 0.000 0.221 14 S C 0.559 175.273 174.600 0.190 0.000 1.031 14 S CA 2.557 60.889 58.200 0.221 0.000 0.982 14 S CB 0.337 63.626 63.200 0.148 0.000 0.853 14 S HN -0.236 8.127 8.310 0.087 0.000 0.458 21 N N 1.148 119.920 118.700 0.120 0.000 2.106 21 N HA -0.180 4.617 4.740 0.094 0.000 0.188 21 N C 0.215 175.777 175.510 0.087 0.000 1.029 21 N CA 1.909 55.028 53.050 0.116 0.000 0.848 21 N CB 1.146 39.732 38.487 0.164 0.000 1.007 21 N HN -0.175 8.294 8.380 0.148 0.000 0.423 28 K N 1.322 121.728 120.400 0.010 0.000 2.002 28 K HA -0.206 4.120 4.320 0.009 0.000 0.209 28 K C 0.638 177.243 176.600 0.008 0.000 1.048 28 K CA 2.507 58.799 56.287 0.010 0.000 0.930 28 K CB 0.794 33.301 32.500 0.011 0.000 0.714 28 K HN -0.303 7.954 8.250 0.012 0.000 0.438 32 E N 0.000 120.202 120.200 0.004 0.000 0.000 32 E HA 0.000 4.352 4.350 0.004 0.000 0.000 32 E CA 0.000 56.402 56.400 0.004 0.000 0.000 32 E CB 0.000 29.703 29.700 0.004 0.000 0.000 32 E HN 0.000 8.254 8.360 0.004 0.108 0.000