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 3ftk_1_A DATA FIRST_RESID 1 DATA SEQUENCE NVGSNTY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 V N 0.553 120.469 119.914 0.002 0.000 2.407 2 V HA 0.645 4.914 4.120 0.248 0.000 0.291 2 V C 1.058 177.157 176.094 0.007 0.000 1.018 2 V CA 0.009 62.312 62.300 0.004 0.000 0.842 2 V CB 0.899 32.726 31.823 0.005 0.000 0.996 2 V HN 1.032 nan 8.190 nan 0.000 0.426 3 G N 4.045 112.849 108.800 0.006 0.000 2.221 3 G HA2 -0.233 3.876 3.960 0.248 0.000 0.265 3 G HA3 -0.233 3.876 3.960 0.248 0.000 0.265 3 G C 0.258 175.169 174.900 0.019 0.000 1.041 3 G CA 0.360 45.468 45.100 0.014 0.000 0.807 3 G HN 0.697 nan 8.290 nan 0.000 0.502 4 S N 1.263 116.967 115.700 0.006 0.000 2.473 4 S HA 0.354 4.973 4.470 0.248 0.000 0.312 4 S C 0.521 175.110 174.600 -0.018 0.000 1.087 4 S CA -0.653 57.551 58.200 0.008 0.000 1.077 4 S CB 0.278 63.479 63.200 0.003 0.000 1.065 4 S HN 0.495 nan 8.310 nan 0.000 0.510 5 N N 2.218 120.911 118.700 -0.012 0.000 2.492 5 N HA 0.416 5.304 4.740 0.248 0.000 0.289 5 N C -0.040 175.352 175.510 -0.198 0.000 1.133 5 N CA -0.347 52.617 53.050 -0.143 0.000 0.961 5 N CB 1.696 40.079 38.487 -0.174 0.000 1.186 5 N HN 0.531 nan 8.380 nan 0.000 0.493 6 T N -1.242 113.084 114.554 -0.379 0.000 2.841 6 T HA 0.649 5.148 4.350 0.248 0.000 0.283 6 T C -0.955 173.449 174.700 -0.493 0.000 1.000 6 T CA -0.506 61.436 62.100 -0.263 0.000 0.977 6 T CB 0.730 69.524 68.868 -0.123 0.000 0.979 6 T HN 0.351 nan 8.240 nan 0.000 0.446 7 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 7 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758