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 3fdt_1_T DATA FIRST_RESID 10 DATA SEQUENCE ARTKQTARXS 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 10 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 10 A C 0.000 177.584 177.584 -0.000 0.000 1.274 10 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 10 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 11 R N 2.045 122.545 120.500 -0.000 0.000 2.623 11 R HA 0.352 4.692 4.340 -0.000 0.000 0.271 11 R C 0.392 176.692 176.300 -0.000 0.000 1.043 11 R CA 1.089 57.189 56.100 -0.000 0.000 1.083 11 R CB 0.348 30.648 30.300 -0.000 0.000 0.974 11 R HN 0.435 8.705 8.270 -0.000 0.000 0.436 12 T N 0.245 114.799 114.554 -0.000 0.000 2.899 12 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 12 T C -0.137 174.563 174.700 -0.000 0.000 1.004 12 T CA -0.661 61.439 62.100 -0.000 0.000 1.043 12 T CB 1.509 70.377 68.868 -0.000 0.000 1.013 12 T HN 0.704 8.944 8.240 -0.000 0.000 0.518 13 K N 0.816 121.216 120.400 -0.000 0.000 2.469 13 K HA 0.552 4.872 4.320 -0.000 0.000 0.254 13 K C -0.630 175.970 176.600 -0.000 0.000 0.939 13 K CA -1.061 55.226 56.287 -0.000 0.000 0.812 13 K CB 1.289 33.789 32.500 -0.000 0.000 1.301 13 K HN 0.690 8.940 8.250 -0.000 0.000 0.433 14 Q N 2.146 121.946 119.800 -0.000 0.000 2.337 14 Q HA 0.338 4.678 4.340 -0.000 0.000 0.255 14 Q C 0.047 176.047 176.000 -0.000 0.000 0.997 14 Q CA -0.208 55.595 55.803 -0.000 0.000 0.925 14 Q CB 0.812 29.550 28.738 -0.000 0.000 1.212 14 Q HN 0.932 9.202 8.270 -0.000 0.000 0.436 15 T N -1.241 113.313 114.554 -0.000 0.000 2.864 15 T HA 0.941 5.291 4.350 -0.000 0.000 0.289 15 T C -0.829 173.871 174.700 -0.000 0.000 1.082 15 T CA -0.889 61.211 62.100 -0.000 0.000 1.009 15 T CB 2.214 71.082 68.868 -0.000 0.000 1.234 15 T HN 0.512 8.752 8.240 -0.000 0.000 0.526 16 A N -0.247 122.573 122.820 -0.000 0.000 2.594 16 A HA 0.943 5.263 4.320 -0.000 0.000 0.295 16 A C 0.069 177.653 177.584 -0.000 0.000 1.071 16 A CA -0.616 51.421 52.037 -0.000 0.000 0.685 16 A CB 0.781 19.781 19.000 -0.000 0.000 1.285 16 A HN 1.467 9.617 8.150 -0.000 0.000 0.405 19 S N 0.000 115.700 115.700 -0.000 0.000 2.498 19 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 19 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 19 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 19 S HN 0.000 8.310 8.310 -0.000 0.000 0.517