Content for NMR-STAR saveframe, "pH_titration_list_1"
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
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_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
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_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
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save_