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 25323
_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
;
Additional data:
pKa2 delta3 pKa2_err delta3_err
14.873 3.1868 0.2305 0.014011
14.041 3.0003 0.045053 0.0048137
13.714 58.617 0.070586 0.0086495
14.042 35.237 0.073204 0.036543
13.923 28.1 0.02461 0.013069
14.11 44.294 0.032029 0.0099424
13.752 163.47 0.042753 0.11057
13.433 186.07 0.36542 0.042561
13.819 93.243 0.013905 0.171
14.02 91.47 0.027099 0.092388
14.409 33.55 0.28502 0.073046
9.7496 1.5978 0.9542 0.0036761
31.821 4.8486 ? ?
;
_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' . . . 25323 1
2 '2D 1H-15N HSQC' . . . 25323 1
3 '2D 1H-13C HSQC' . . . 25323 1
4 'multiple-bond 13C HMBC' . . . 25323 1
5 'multiple-bond 15N HMBC' . . . 25323 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 . . 25323 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 1 1 1 ARG HA H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 3.2591 0.0018039 3.7665 0.0030444 9.136 0.012794 . . 25323 1
2 1 1 1 1 1 ARG HD2 H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 3.1845 0.0021834 3.2351 0.0030155 9.2109 0.13347 . . 25323 1
3 1 1 1 1 1 ARG CA C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 58.385 0.0052093 57.159 0.0068239 9.1419 0.012412 . . 25323 1
4 1 1 1 1 1 ARG CB C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 34.38 0.016347 30.298 0.023763 9.1262 0.012686 . . 25323 1
5 1 1 1 1 1 ARG CG C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 27.153 0.0065423 26.545 0.0091482 9.1353 0.033119 . . 25323 1
6 1 1 1 1 1 ARG CD C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 43.772 0.0041788 43.282 0.0060929 9.1522 0.027195 . . 25323 1
7 1 1 1 1 1 ARG CZ C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 159.59 0.011601 158.73 . 9.13 . . . 25323 1
8 1 1 1 1 1 ARG C C 13 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 185.83 0.032154 177.12 0.039028 9.1203 0.010112 . . 25323 1
9 1 1 1 1 1 ARG N N 15 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 71.236 0.089208 71.536 0.17643 8.4727 1.0354 . . 25323 1
10 1 1 1 1 1 ARG NE N 15 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 85.553 0.042712 84.354 0.05886 9.2045 0.1099 . . 25323 1
11 1 1 1 1 1 ARG NH1 N 15 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 33.164 0.022163 40.609 0.035372 9.1222 0.010182 . . 25323 1
12 1 1 1 1 1 ARG HB2 H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 1.6973 0.18464 1.8959 0.0044483 8.9433 0.47105 . . 25323 1
13 1 1 1 1 1 ARG HG2 H 1 . . . . 1 1 1 1 1 ARG HH12 H 1 . . . . . . 1.6 0.0016097 1.673 0.0019036 9.1114 0.05922 . . 25323 1
stop_
save_