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_G 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 1.227 121.628 120.400 0.002 0.000 2.117 7 D HA -0.108 4.532 4.640 0.001 0.000 0.198 7 D C 0.630 176.933 176.300 0.004 0.000 0.982 7 D CA 2.017 56.019 54.000 0.002 0.000 0.828 7 D CB 0.609 41.410 40.800 0.001 0.000 0.967 7 D HN -0.244 8.127 8.370 0.001 0.000 0.464 14 S N 1.397 117.141 115.700 0.073 0.000 2.345 14 S HA -0.208 4.341 4.470 0.130 0.000 0.220 14 S C 0.392 175.081 174.600 0.147 0.000 1.031 14 S CA 2.864 61.127 58.200 0.105 0.000 0.996 14 S CB 0.552 63.787 63.200 0.059 0.000 0.882 14 S HN -0.191 8.150 8.310 0.052 0.000 0.445 21 N N 1.245 119.746 118.700 -0.332 0.000 2.039 21 N HA -0.165 4.407 4.740 -0.280 0.000 0.193 21 N C 0.661 176.052 175.510 -0.198 0.000 1.044 21 N CA 1.869 54.745 53.050 -0.291 0.000 0.847 21 N CB 0.503 38.812 38.487 -0.296 0.000 1.030 21 N HN -0.036 8.116 8.380 -0.380 0.000 0.422 28 K N 1.491 121.878 120.400 -0.020 0.000 2.001 28 K HA -0.170 4.142 4.320 -0.013 0.000 0.208 28 K C 0.418 177.009 176.600 -0.014 0.000 1.048 28 K CA 2.545 58.822 56.287 -0.016 0.000 0.932 28 K CB 0.738 33.227 32.500 -0.018 0.000 0.715 28 K HN -0.353 7.882 8.250 -0.024 0.000 0.437 32 E N 0.000 120.196 120.200 -0.007 0.000 0.000 32 E HA 0.000 4.347 4.350 -0.005 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 8.355 8.360 -0.008 0.000 0.000