######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15629 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_2 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 16 '2D 1H-15N CT-HMQC-J' . . . 15629 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 7 $MATLAB . . 15629 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 SER H H 1 . . 1 1 2 2 SER HA H 1 . 3.88 . . 2.1 . . . . . . . . . . . 15629 1 2 3JHNHA . 1 1 3 3 ARG H H 1 . . 1 1 3 3 ARG HA H 1 . 9.34 . . 0.1 . . . . . . . . . . . 15629 1 3 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 5.87 . . 0.1 . . . . . . . . . . . 15629 1 4 3JHNHA . 1 1 7 7 OHO H H 1 . . 1 1 7 7 OHO HA H 1 . 6.16 . . 3.7 . . . . . . . . . . . 15629 1 5 3JHNHA . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR HA H 1 . 8.43 . . 2.9 . . . . . . . . . . . 15629 1 6 3JHNHA . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR HA H 1 . 7.35 . . 0.1 . . . . . . . . . . . 15629 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_2 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_2 _Coupling_constant_list.Entry_ID 15629 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_2 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details 'For conformer B PvdI-Ga(III).' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 16 '2D 1H-15N CT-HMQC-J' . . . 15629 2 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 7 $MATLAB . . 15629 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 2 1 2 2 SER H H 1 . . 2 1 2 2 SER HA H 1 . 5.17 . . 2.5 . . . . . . . . . . . 15629 2 2 3JHNHA . 2 1 3 3 ARG H H 1 . . 2 1 3 3 ARG HA H 1 . 8.69 . . 0.1 . . . . . . . . . . . 15629 2 3 3JHNHA . 2 1 4 4 SER H H 1 . . 2 1 4 4 SER HA H 1 . 4.58 . . 0.1 . . . . . . . . . . . 15629 2 4 3JHNHA . 2 1 8 8 THR H H 1 . . 2 1 8 8 THR HA H 1 . 7.94 . . 1.6 . . . . . . . . . . . 15629 2 5 3JHNHA . 2 1 9 9 THR H H 1 . . 2 1 9 9 THR HA H 1 . 8.47 . . 3.3 . . . . . . . . . . . 15629 2 stop_ save_