####################### # pH titration data # ####################### save_pH_titration_list_1 _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pH_titration_list_1 _PH_titration_list.Entry_ID 25319 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $sample_conditions_1 _PH_titration_list.Expt_observed_param 'chemical shift' _PH_titration_list.Details . _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 '1D 1H-NMR' . . . 25319 1 2 '2D 1H-15N HSQC' . . . 25319 1 3 '2D 1H-13C HSQC' . . . 25319 1 4 'multiple-bond 13C HMBC' . . . 25319 1 5 'multiple-bond 15N HMBC' . . . 25319 1 stop_ loop_ _PH_titration_software.Software_ID _PH_titration_software.Software_label _PH_titration_software.Method_ID _PH_titration_software.Method_label _PH_titration_software.Entry_ID _PH_titration_software.PH_titration_list_ID 1 $TOPSPIN . . 25319 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 . 1 1 3 3 HIS HD1 H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 6.9692 0.0022751 7.2986 0.0023348 6.4576 0.019863 . . 25319 1 2 . 1 1 3 3 HIS HE2 H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 7.6836 0.0061835 8.598 0.006345 6.4578 0.019448 . . 25319 1 3 . 1 1 3 3 HIS HB2 H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 3.0831 0.0012817 3.2573 0.00132 6.4514 0.0212 . . 25319 1 4 . 1 1 3 3 HIS CB C 13 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 31.246 0.026987 28.897 0.027288 6.4834 0.032793 . . 25319 1 5 . 1 1 3 3 HIS CD C 13 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 6 . 1 1 3 3 HIS CE C 13 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 139.17 0.02974 136.55 0.030663 6.4494 0.032662 . . 25319 1 7 . 1 1 3 3 HIS CA C 13 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 56.678 0.031113 55.121 0.030615 6.5308 0.056266 . . 25319 1 8 . 1 1 3 3 HIS CG C 13 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 135.25 0.058011 131.04 0.060727 6.423 0.039978 . . 25319 1 9 . 1 1 3 3 HIS C C 13 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 176.24 0.037588 174.75 0.040706 6.3642 0.074577 . . 25319 1 10 . 1 1 3 3 HIS ND1 N 15 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 11 . 1 1 3 3 HIS N N 15 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 12 . 1 1 3 3 HIS NE2 N 15 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . 179.55 0.29472 173.11 0.036107 6.2999 0.044085 . . 25319 1 13 . 1 1 3 3 HIS H H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 14 . 1 1 4 4 Gly H H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 15 . 1 1 2 2 Gly H H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 16 . 1 1 5 5 NH2 HN1 H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 17 . 1 1 5 5 NH2 HN2 H 1 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 18 . 1 1 3 3 HIS N N 15 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 19 . 1 1 2 2 GLY N N 15 . . . . . 1 1 3 3 HIS HE2 H 1 . . . . . . . . . . . . . . 25319 1 stop_ save_