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_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 4.339 4.340 -0.002 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 7 D N 1.381 121.777 120.400 -0.006 0.000 2.117 7 D HA -0.112 4.525 4.640 -0.005 0.000 0.198 7 D C 0.420 176.713 176.300 -0.011 0.000 0.982 7 D CA 1.821 55.818 54.000 -0.006 0.000 0.828 7 D CB 0.476 41.274 40.800 -0.004 0.000 0.967 7 D HN -0.200 8.167 8.370 -0.005 0.000 0.464 14 S N 1.302 116.849 115.700 -0.255 0.000 2.368 14 S HA -0.296 4.224 4.470 0.084 0.000 0.225 14 S C 1.109 175.727 174.600 0.031 0.000 1.030 14 S CA 2.565 60.742 58.200 -0.039 0.000 0.999 14 S CB 0.480 63.699 63.200 0.031 0.000 0.844 14 S HN 0.073 8.284 8.310 -0.166 0.000 0.459 21 N N 1.353 120.069 118.700 0.026 0.000 2.058 21 N HA -0.174 4.581 4.740 0.025 0.000 0.191 21 N C 0.670 176.162 175.510 -0.030 0.000 1.037 21 N CA 1.881 54.943 53.050 0.019 0.000 0.848 21 N CB 0.544 39.081 38.487 0.083 0.000 1.021 21 N HN -0.093 8.319 8.380 0.054 0.000 0.422 28 K N 1.447 121.845 120.400 -0.003 0.000 1.991 28 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 28 K C 0.610 177.209 176.600 -0.001 0.000 1.045 28 K CA 2.423 58.709 56.287 -0.002 0.000 0.937 28 K CB 0.818 33.318 32.500 -0.001 0.000 0.720 28 K HN -0.374 7.874 8.250 -0.004 0.000 0.438 32 E N 0.000 120.200 120.200 -0.001 0.000 0.000 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 32 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 32 E CB 0.000 29.700 29.700 0.000 0.000 0.000 32 E HN 0.000 8.238 8.360 -0.001 0.122 0.000