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_E 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 0.000 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 7 D N 1.294 121.693 120.400 -0.002 0.000 2.123 7 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 7 D C 0.375 176.675 176.300 -0.001 0.000 0.976 7 D CA 1.776 55.775 54.000 -0.001 0.000 0.831 7 D CB 0.602 41.403 40.800 0.001 0.000 0.974 7 D HN -0.099 8.270 8.370 -0.002 0.000 0.469 14 S N 1.436 117.077 115.700 -0.099 0.000 2.357 14 S HA -0.194 4.159 4.470 -0.195 0.000 0.221 14 S C 0.035 174.375 174.600 -0.434 0.000 1.031 14 S CA 2.897 60.963 58.200 -0.223 0.000 0.982 14 S CB 0.658 63.756 63.200 -0.169 0.000 0.853 14 S HN -0.131 8.134 8.310 -0.075 0.000 0.458 21 N N 0.592 119.112 118.700 -0.300 0.000 2.069 21 N HA -0.250 4.342 4.740 -0.246 0.000 0.191 21 N C 0.311 175.745 175.510 -0.126 0.000 1.031 21 N CA 2.609 55.505 53.050 -0.257 0.000 0.852 21 N CB 0.805 39.101 38.487 -0.319 0.000 1.018 21 N HN -0.117 8.031 8.380 -0.387 0.000 0.423 28 K N 1.461 121.856 120.400 -0.008 0.000 1.991 28 K HA -0.250 4.067 4.320 -0.005 0.000 0.212 28 K C 0.828 177.424 176.600 -0.006 0.000 1.049 28 K CA 2.778 59.061 56.287 -0.007 0.000 0.932 28 K CB 0.604 33.099 32.500 -0.008 0.000 0.717 28 K HN -0.342 7.902 8.250 -0.010 0.000 0.441 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.349 4.350 -0.002 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 8.261 8.360 -0.003 0.098 0.000