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 3o37_1_F DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.187 121.687 120.500 -0.000 0.000 2.239 2 R HA 0.586 4.926 4.340 -0.000 0.000 0.332 2 R C -0.423 175.877 176.300 -0.000 0.000 0.988 2 R CA 0.494 56.594 56.100 -0.000 0.000 0.859 2 R CB 0.734 31.034 30.300 -0.000 0.000 1.148 2 R HN 0.967 9.237 8.270 -0.000 0.000 0.482 3 T N 0.891 115.445 114.554 -0.000 0.000 2.859 3 T HA 0.379 4.729 4.350 -0.000 0.000 0.281 3 T C -0.329 174.371 174.700 -0.000 0.000 1.005 3 T CA -0.906 61.194 62.100 -0.000 0.000 1.025 3 T CB 1.943 70.811 68.868 -0.000 0.000 0.977 3 T HN 0.519 8.759 8.240 -0.000 0.000 0.458 4 K N 1.239 121.639 120.400 -0.000 0.000 2.185 4 K HA 0.541 4.861 4.320 -0.000 0.000 0.240 4 K C -1.048 175.552 176.600 -0.000 0.000 0.983 4 K CA -0.817 55.469 56.287 -0.000 0.000 0.873 4 K CB 1.677 34.177 32.500 -0.000 0.000 1.118 4 K HN 0.621 8.871 8.250 -0.000 0.000 0.441 5 Q N 1.383 121.183 119.800 -0.000 0.000 2.309 5 Q HA 0.321 4.661 4.340 -0.000 0.000 0.270 5 Q C -1.829 174.171 176.000 -0.000 0.000 1.023 5 Q CA -0.430 55.373 55.803 -0.000 0.000 0.758 5 Q CB 1.919 30.657 28.738 -0.000 0.000 1.247 5 Q HN 0.747 9.017 8.270 -0.000 0.000 0.455 6 T N 0.132 114.686 114.554 -0.000 0.000 2.903 6 T HA 0.877 5.227 4.350 -0.000 0.000 0.299 6 T C -0.427 174.273 174.700 -0.000 0.000 1.093 6 T CA -0.645 61.455 62.100 -0.000 0.000 1.002 6 T CB 1.410 70.278 68.868 -0.000 0.000 1.127 6 T HN 0.646 8.886 8.240 -0.000 0.000 0.488 7 A N 2.742 125.562 122.820 -0.000 0.000 2.511 7 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 7 A C 0.727 178.311 177.584 -0.000 0.000 1.069 7 A CA -0.447 51.590 52.037 -0.000 0.000 0.763 7 A CB -0.040 18.960 19.000 -0.000 0.000 1.001 7 A HN 0.724 8.874 8.150 -0.000 0.000 0.498 8 R N 1.511 122.011 120.500 -0.000 0.000 2.537 8 R HA 0.088 4.428 4.340 -0.000 0.000 0.280 8 R C -0.072 176.228 176.300 -0.000 0.000 1.058 8 R CA -0.289 55.811 56.100 -0.000 0.000 1.057 8 R CB 0.258 30.558 30.300 -0.000 0.000 0.973 8 R HN 0.651 8.921 8.270 -0.000 0.000 0.438 9 K N 1.586 121.986 120.400 -0.000 0.000 2.511 9 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 9 K C 0.160 176.760 176.600 -0.000 0.000 1.008 9 K CA 0.953 57.240 56.287 -0.000 0.000 1.050 9 K CB 0.206 32.706 32.500 -0.000 0.000 0.889 9 K HN 0.692 8.942 8.250 -0.000 0.000 0.484 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517