data_5033 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5033 _Entry.Title ; NMR Solution Structures of the Antifungal Heliomicin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-03-14 _Entry.Accession_date 2001-05-29 _Entry.Last_release_date 2001-05-29 _Entry.Original_release_date 2001-05-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Lamberty . . . . 5033 2 A. Caille . . . . 5033 3 C. Landon . . . . 5033 4 S. Tassin-Moindrot . . . . 5033 5 C. Hetru . . . . 5033 6 P. Bulet . . . . 5033 7 F. Vovelle . . . . 5033 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5033 coupling_constants 1 5033 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 275 5033 'coupling constants' 34 5033 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-01-23 . original BMRB . 5033 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1I2U 'BMRB Entry Tracking System' 5033 PDB 1I2V 'BMRB Entry Tracking System' 5033 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5033 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21464431 _Citation.DOI . _Citation.PubMed_ID 11580275 _Citation.Full_citation . _Citation.Title ; Solution Structures of the Antifungal Heliomicin and a Selected Variant with both Antibacterial and Antifungal Activities ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11995 _Citation.Page_last 12003 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Lamberty . . . . 5033 1 2 A. Caille . . . . 5033 1 3 C. Landon . . . . 5033 1 4 S. Tassin-Moindrot . . . . 5033 1 5 C. Hetru . . . . 5033 1 6 P. Bulet . . . . 5033 1 7 F. Vovelle . . . . 5033 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CSab motif (cysteine stabilized alpha-helix beta-sheet motif)' 5033 1 'alpha-beta protein' 5033 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DH1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DH1 _Assembly.Entry_ID 5033 _Assembly.ID 1 _Assembly.Name 'Defensin Heliomicin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5033 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DEFENSIN HELIOMICIN' 1 $DH1 . . . native . . . . . 5033 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 5033 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 5033 1 3 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 5033 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1I2U . . . . . . 5033 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DEFENSIN HELIOMICIN' abbreviation 5033 1 'Defensin Heliomicin' system 5033 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DH1 _Entity.Sf_category entity _Entity.Sf_framecode DH1 _Entity.Entry_ID 5033 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DEFENSIN HELIOMICIN' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DKLIGSCVWGAVNYTSDCNG ECKRRGYKGGHCGSFANVNC WCET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1I2U . 'Nmr Solution Structures Of Antifungal Heliomicin' . . . . . 100.00 44 100.00 100.00 2.56e-17 . . . . 5033 1 2 no SWISS-PROT P81544 . 'Defensin heliomicin' . . . . . 100.00 44 100.00 100.00 2.56e-17 . . . . 5033 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DEFENSIN HELIOMICIN' abbreviation 5033 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 5033 1 2 . LYS . 5033 1 3 . LEU . 5033 1 4 . ILE . 5033 1 5 . GLY . 5033 1 6 . SER . 5033 1 7 . CYS . 5033 1 8 . VAL . 5033 1 9 . TRP . 5033 1 10 . GLY . 5033 1 11 . ALA . 5033 1 12 . VAL . 5033 1 13 . ASN . 5033 1 14 . TYR . 5033 1 15 . THR . 5033 1 16 . SER . 5033 1 17 . ASP . 5033 1 18 . CYS . 5033 1 19 . ASN . 5033 1 20 . GLY . 5033 1 21 . GLU . 5033 1 22 . CYS . 5033 1 23 . LYS . 5033 1 24 . ARG . 5033 1 25 . ARG . 5033 1 26 . GLY . 5033 1 27 . TYR . 5033 1 28 . LYS . 5033 1 29 . GLY . 5033 1 30 . GLY . 5033 1 31 . HIS . 5033 1 32 . CYS . 5033 1 33 . GLY . 5033 1 34 . SER . 5033 1 35 . PHE . 5033 1 36 . ALA . 5033 1 37 . ASN . 5033 1 38 . VAL . 5033 1 39 . ASN . 5033 1 40 . CYS . 5033 1 41 . TRP . 5033 1 42 . CYS . 5033 1 43 . GLU . 5033 1 44 . THR . 5033 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 5033 1 . LYS 2 2 5033 1 . LEU 3 3 5033 1 . ILE 4 4 5033 1 . GLY 5 5 5033 1 . SER 6 6 5033 1 . CYS 7 7 5033 1 . VAL 8 8 5033 1 . TRP 9 9 5033 1 . GLY 10 10 5033 1 . ALA 11 11 5033 1 . VAL 12 12 5033 1 . ASN 13 13 5033 1 . TYR 14 14 5033 1 . THR 15 15 5033 1 . SER 16 16 5033 1 . ASP 17 17 5033 1 . CYS 18 18 5033 1 . ASN 19 19 5033 1 . GLY 20 20 5033 1 . GLU 21 21 5033 1 . CYS 22 22 5033 1 . LYS 23 23 5033 1 . ARG 24 24 5033 1 . ARG 25 25 5033 1 . GLY 26 26 5033 1 . TYR 27 27 5033 1 . LYS 28 28 5033 1 . GLY 29 29 5033 1 . GLY 30 30 5033 1 . HIS 31 31 5033 1 . CYS 32 32 5033 1 . GLY 33 33 5033 1 . SER 34 34 5033 1 . PHE 35 35 5033 1 . ALA 36 36 5033 1 . ASN 37 37 5033 1 . VAL 38 38 5033 1 . ASN 39 39 5033 1 . CYS 40 40 5033 1 . TRP 41 41 5033 1 . CYS 42 42 5033 1 . GLU 43 43 5033 1 . THR 44 44 5033 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5033 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DH1 . 7102 . . 'Heliothis virescens' 'Tobacco budworm' . . Eukaryota Metazoa Heliothis virescens . . . . . . . . . . . . . 5033 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5033 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DH1 . 'recombinant technology' 'Saccharomyces cerevisiae' Yeast . . Saccharomyces cerevisiae . . . . . . . . . . 5033 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5033 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DEFENSIN HELIOMICIN' . . . 1 $DH1 . . 4 . . mM . . . . 5033 1 2 'sodium acetate buffer' . . . . . . . 40 . . mM . . . . 5033 1 3 H2O . . . . . . . 90 . . % . . . . 5033 1 4 D2O . . . . . . . 10 . . % . . . . 5033 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5033 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 . mM 5033 1 pH 4.3 . n/a 5033 1 pressure 1 . atm 5033 1 temperature 293 . K 5033 1 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 5033 _Software.ID 1 _Software.Type . _Software.Name UXNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5033 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5033 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details Bartels loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5033 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5033 _Software.ID 3 _Software.Type . _Software.Name DYANA _Software.Version . _Software.DOI . _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5033 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5033 _Software.ID 4 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5033 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5033 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5033 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AMX . 500 . . . 5033 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5033 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5033 1 2 '2D 1H TQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5033 1 3 '2D 1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5033 1 4 '2D 1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5033 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 5033 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O H . . . . ppm 4.82 internal direct . internal 1.0 . . . 5033 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5033 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H DQF-COSY' 1 $sample_1 . 5033 1 2 '2D 1H TQF-COSY' 1 $sample_1 . 5033 1 3 '2D 1H TOCSY' 1 $sample_1 . 5033 1 4 '2D 1H NOESY' 1 $sample_1 . 5033 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.77 . . 1 . . . . . . . . . 5033 1 2 . 1 1 1 1 ASP HB2 H 1 2.84 . . 1 . . . . . . . . . 5033 1 3 . 1 1 1 1 ASP HB3 H 1 2.50 . . 1 . . . . . . . . . 5033 1 4 . 1 1 2 2 LYS H H 1 8.98 . . 1 . . . . . . . . . 5033 1 5 . 1 1 2 2 LYS HA H 1 4.80 . . 1 . . . . . . . . . 5033 1 6 . 1 1 2 2 LYS HB2 H 1 1.45 . . 1 . . . . . . . . . 5033 1 7 . 1 1 2 2 LYS HB3 H 1 1.32 . . 1 . . . . . . . . . 5033 1 8 . 1 1 2 2 LYS HG2 H 1 1.21 . . 1 . . . . . . . . . 5033 1 9 . 1 1 2 2 LYS HG3 H 1 1.21 . . 1 . . . . . . . . . 5033 1 10 . 1 1 2 2 LYS HD2 H 1 1.65 . . 1 . . . . . . . . . 5033 1 11 . 1 1 2 2 LYS HD3 H 1 1.65 . . 1 . . . . . . . . . 5033 1 12 . 1 1 2 2 LYS HE2 H 1 2.96 . . 1 . . . . . . . . . 5033 1 13 . 1 1 2 2 LYS HE3 H 1 2.96 . . 1 . . . . . . . . . 5033 1 14 . 1 1 3 3 LEU H H 1 8.80 . . 1 . . . . . . . . . 5033 1 15 . 1 1 3 3 LEU HA H 1 3.81 . . 1 . . . . . . . . . 5033 1 16 . 1 1 3 3 LEU HB2 H 1 1.27 . . 1 . . . . . . . . . 5033 1 17 . 1 1 3 3 LEU HB3 H 1 0.30 . . 1 . . . . . . . . . 5033 1 18 . 1 1 3 3 LEU HG H 1 0.52 . . 1 . . . . . . . . . 5033 1 19 . 1 1 3 3 LEU HD11 H 1 0.40 . . 1 . . . . . . . . . 5033 1 20 . 1 1 3 3 LEU HD12 H 1 0.40 . . 1 . . . . . . . . . 5033 1 21 . 1 1 3 3 LEU HD13 H 1 0.40 . . 1 . . . . . . . . . 5033 1 22 . 1 1 3 3 LEU HD21 H 1 0.01 . . 1 . . . . . . . . . 5033 1 23 . 1 1 3 3 LEU HD22 H 1 0.01 . . 1 . . . . . . . . . 5033 1 24 . 1 1 3 3 LEU HD23 H 1 0.01 . . 1 . . . . . . . . . 5033 1 25 . 1 1 4 4 ILE H H 1 7.98 . . 1 . . . . . . . . . 5033 1 26 . 1 1 4 4 ILE HA H 1 4.62 . . 1 . . . . . . . . . 5033 1 27 . 1 1 4 4 ILE HB H 1 1.88 . . 1 . . . . . . . . . 5033 1 28 . 1 1 4 4 ILE HG12 H 1 1.01 . . 1 . . . . . . . . . 5033 1 29 . 1 1 4 4 ILE HG13 H 1 1.01 . . 1 . . . . . . . . . 5033 1 30 . 1 1 4 4 ILE HG21 H 1 0.68 . . 1 . . . . . . . . . 5033 1 31 . 1 1 4 4 ILE HG22 H 1 0.68 . . 1 . . . . . . . . . 5033 1 32 . 1 1 4 4 ILE HG23 H 1 0.68 . . 1 . . . . . . . . . 5033 1 33 . 1 1 4 4 ILE HD11 H 1 0.66 . . 1 . . . . . . . . . 5033 1 34 . 1 1 4 4 ILE HD12 H 1 0.66 . . 1 . . . . . . . . . 5033 1 35 . 1 1 4 4 ILE HD13 H 1 0.66 . . 1 . . . . . . . . . 5033 1 36 . 1 1 5 5 GLY H H 1 6.96 . . 1 . . . . . . . . . 5033 1 37 . 1 1 5 5 GLY HA2 H 1 4.17 . . 1 . . . . . . . . . 5033 1 38 . 1 1 5 5 GLY HA3 H 1 3.94 . . 1 . . . . . . . . . 5033 1 39 . 1 1 6 6 SER H H 1 7.73 . . 1 . . . . . . . . . 5033 1 40 . 1 1 6 6 SER HA H 1 5.14 . . 1 . . . . . . . . . 5033 1 41 . 1 1 6 6 SER HB2 H 1 3.85 . . 1 . . . . . . . . . 5033 1 42 . 1 1 6 6 SER HB3 H 1 3.24 . . 1 . . . . . . . . . 5033 1 43 . 1 1 7 7 CYS H H 1 8.72 . . 1 . . . . . . . . . 5033 1 44 . 1 1 7 7 CYS HA H 1 5.10 . . 1 . . . . . . . . . 5033 1 45 . 1 1 7 7 CYS HB2 H 1 3.85 . . 1 . . . . . . . . . 5033 1 46 . 1 1 7 7 CYS HB3 H 1 3.24 . . 1 . . . . . . . . . 5033 1 47 . 1 1 8 8 VAL H H 1 8.77 . . 1 . . . . . . . . . 5033 1 48 . 1 1 8 8 VAL HA H 1 4.05 . . 1 . . . . . . . . . 5033 1 49 . 1 1 8 8 VAL HB H 1 2.01 . . 1 . . . . . . . . . 5033 1 50 . 1 1 8 8 VAL HG11 H 1 1.05 . . 1 . . . . . . . . . 5033 1 51 . 1 1 8 8 VAL HG12 H 1 1.05 . . 1 . . . . . . . . . 5033 1 52 . 1 1 8 8 VAL HG13 H 1 1.05 . . 1 . . . . . . . . . 5033 1 53 . 1 1 8 8 VAL HG21 H 1 0.93 . . 1 . . . . . . . . . 5033 1 54 . 1 1 8 8 VAL HG22 H 1 0.93 . . 1 . . . . . . . . . 5033 1 55 . 1 1 8 8 VAL HG23 H 1 0.93 . . 1 . . . . . . . . . 5033 1 56 . 1 1 9 9 TRP H H 1 8.59 . . 1 . . . . . . . . . 5033 1 57 . 1 1 9 9 TRP HA H 1 2.47 . . 1 . . . . . . . . . 5033 1 58 . 1 1 9 9 TRP HB2 H 1 2.87 . . 1 . . . . . . . . . 5033 1 59 . 1 1 9 9 TRP HB3 H 1 2.87 . . 1 . . . . . . . . . 5033 1 60 . 1 1 9 9 TRP HD1 H 1 6.98 . . 1 . . . . . . . . . 5033 1 61 . 1 1 9 9 TRP HE1 H 1 10.02 . . 1 . . . . . . . . . 5033 1 62 . 1 1 9 9 TRP HE3 H 1 7.13 . . 1 . . . . . . . . . 5033 1 63 . 1 1 9 9 TRP HZ2 H 1 7.40 . . 1 . . . . . . . . . 5033 1 64 . 1 1 9 9 TRP HZ3 H 1 7.07 . . 1 . . . . . . . . . 5033 1 65 . 1 1 9 9 TRP HH2 H 1 7.15 . . 1 . . . . . . . . . 5033 1 66 . 1 1 10 10 GLY H H 1 6.80 . . 1 . . . . . . . . . 5033 1 67 . 1 1 10 10 GLY HA2 H 1 3.73 . . 1 . . . . . . . . . 5033 1 68 . 1 1 10 10 GLY HA3 H 1 2.74 . . 1 . . . . . . . . . 5033 1 69 . 1 1 11 11 ALA H H 1 7.67 . . 1 . . . . . . . . . 5033 1 70 . 1 1 11 11 ALA HA H 1 4.33 . . 1 . . . . . . . . . 5033 1 71 . 1 1 11 11 ALA HB1 H 1 1.48 . . 1 . . . . . . . . . 5033 1 72 . 1 1 11 11 ALA HB2 H 1 1.48 . . 1 . . . . . . . . . 5033 1 73 . 1 1 11 11 ALA HB3 H 1 1.48 . . 1 . . . . . . . . . 5033 1 74 . 1 1 12 12 VAL H H 1 8.47 . . 1 . . . . . . . . . 5033 1 75 . 1 1 12 12 VAL HA H 1 3.74 . . 1 . . . . . . . . . 5033 1 76 . 1 1 12 12 VAL HB H 1 1.94 . . 1 . . . . . . . . . 5033 1 77 . 1 1 12 12 VAL HG11 H 1 0.96 . . 1 . . . . . . . . . 5033 1 78 . 1 1 12 12 VAL HG12 H 1 0.96 . . 1 . . . . . . . . . 5033 1 79 . 1 1 12 12 VAL HG13 H 1 0.96 . . 1 . . . . . . . . . 5033 1 80 . 1 1 12 12 VAL HG21 H 1 0.88 . . 1 . . . . . . . . . 5033 1 81 . 1 1 12 12 VAL HG22 H 1 0.88 . . 1 . . . . . . . . . 5033 1 82 . 1 1 12 12 VAL HG23 H 1 0.88 . . 1 . . . . . . . . . 5033 1 83 . 1 1 13 13 ASN H H 1 8.58 . . 1 . . . . . . . . . 5033 1 84 . 1 1 13 13 ASN HA H 1 4.58 . . 1 . . . . . . . . . 5033 1 85 . 1 1 13 13 ASN HB2 H 1 3.02 . . 1 . . . . . . . . . 5033 1 86 . 1 1 13 13 ASN HB3 H 1 2.90 . . 1 . . . . . . . . . 5033 1 87 . 1 1 13 13 ASN HD21 H 1 6.81 . . 2 . . . . . . . . . 5033 1 88 . 1 1 13 13 ASN HD22 H 1 7.62 . . 2 . . . . . . . . . 5033 1 89 . 1 1 14 14 TYR H H 1 7.35 . . 1 . . . . . . . . . 5033 1 90 . 1 1 14 14 TYR HA H 1 4.61 . . 1 . . . . . . . . . 5033 1 91 . 1 1 14 14 TYR HB2 H 1 3.26 . . 1 . . . . . . . . . 5033 1 92 . 1 1 14 14 TYR HB3 H 1 2.48 . . 1 . . . . . . . . . 5033 1 93 . 1 1 14 14 TYR HD1 H 1 6.75 . . 1 . . . . . . . . . 5033 1 94 . 1 1 14 14 TYR HD2 H 1 6.75 . . 1 . . . . . . . . . 5033 1 95 . 1 1 14 14 TYR HE1 H 1 6.71 . . 1 . . . . . . . . . 5033 1 96 . 1 1 14 14 TYR HE2 H 1 6.71 . . 1 . . . . . . . . . 5033 1 97 . 1 1 15 15 THR H H 1 8.15 . . 1 . . . . . . . . . 5033 1 98 . 1 1 15 15 THR HA H 1 4.09 . . 1 . . . . . . . . . 5033 1 99 . 1 1 15 15 THR HB H 1 3.69 . . 1 . . . . . . . . . 5033 1 100 . 1 1 15 15 THR HG21 H 1 0.84 . . 1 . . . . . . . . . 5033 1 101 . 1 1 15 15 THR HG22 H 1 0.84 . . 1 . . . . . . . . . 5033 1 102 . 1 1 15 15 THR HG23 H 1 0.84 . . 1 . . . . . . . . . 5033 1 103 . 1 1 16 16 SER H H 1 8.07 . . 1 . . . . . . . . . 5033 1 104 . 1 1 16 16 SER HA H 1 4.09 . . 1 . . . . . . . . . 5033 1 105 . 1 1 16 16 SER HB2 H 1 3.99 . . 1 . . . . . . . . . 5033 1 106 . 1 1 16 16 SER HB3 H 1 3.81 . . 1 . . . . . . . . . 5033 1 107 . 1 1 17 17 ASP H H 1 7.92 . . 1 . . . . . . . . . 5033 1 108 . 1 1 17 17 ASP HA H 1 4.72 . . 1 . . . . . . . . . 5033 1 109 . 1 1 17 17 ASP HB2 H 1 2.72 . . 1 . . . . . . . . . 5033 1 110 . 1 1 17 17 ASP HB3 H 1 2.53 . . 1 . . . . . . . . . 5033 1 111 . 1 1 18 18 CYS H H 1 8.90 . . 1 . . . . . . . . . 5033 1 112 . 1 1 18 18 CYS HA H 1 4.09 . . 1 . . . . . . . . . 5033 1 113 . 1 1 18 18 CYS HB2 H 1 2.97 . . 1 . . . . . . . . . 5033 1 114 . 1 1 18 18 CYS HB3 H 1 2.59 . . 1 . . . . . . . . . 5033 1 115 . 1 1 19 19 ASN H H 1 8.59 . . 1 . . . . . . . . . 5033 1 116 . 1 1 19 19 ASN HA H 1 3.90 . . 1 . . . . . . . . . 5033 1 117 . 1 1 19 19 ASN HB2 H 1 3.00 . . 1 . . . . . . . . . 5033 1 118 . 1 1 19 19 ASN HB3 H 1 2.71 . . 1 . . . . . . . . . 5033 1 119 . 1 1 19 19 ASN HD21 H 1 7.81 . . 1 . . . . . . . . . 5033 1 120 . 1 1 19 19 ASN HD22 H 1 6.91 . . 1 . . . . . . . . . 5033 1 121 . 1 1 20 20 GLY H H 1 8.06 . . 1 . . . . . . . . . 5033 1 122 . 1 1 20 20 GLY HA2 H 1 3.87 . . 1 . . . . . . . . . 5033 1 123 . 1 1 20 20 GLY HA3 H 1 3.61 . . 1 . . . . . . . . . 5033 1 124 . 1 1 21 21 GLU H H 1 8.88 . . 1 . . . . . . . . . 5033 1 125 . 1 1 21 21 GLU HA H 1 4.07 . . 1 . . . . . . . . . 5033 1 126 . 1 1 21 21 GLU HB2 H 1 2.07 . . 1 . . . . . . . . . 5033 1 127 . 1 1 21 21 GLU HB3 H 1 1.78 . . 1 . . . . . . . . . 5033 1 128 . 1 1 21 21 GLU HG2 H 1 2.27 . . 1 . . . . . . . . . 5033 1 129 . 1 1 21 21 GLU HG3 H 1 1.92 . . 1 . . . . . . . . . 5033 1 130 . 1 1 22 22 CYS H H 1 8.47 . . 1 . . . . . . . . . 5033 1 131 . 1 1 22 22 CYS HA H 1 4.25 . . 1 . . . . . . . . . 5033 1 132 . 1 1 22 22 CYS HB2 H 1 2.71 . . 1 . . . . . . . . . 5033 1 133 . 1 1 22 22 CYS HB3 H 1 2.51 . . 1 . . . . . . . . . 5033 1 134 . 1 1 23 23 LYS H H 1 8.07 . . 1 . . . . . . . . . 5033 1 135 . 1 1 23 23 LYS HA H 1 4.56 . . 1 . . . . . . . . . 5033 1 136 . 1 1 23 23 LYS HB2 H 1 1.81 . . 1 . . . . . . . . . 5033 1 137 . 1 1 23 23 LYS HB3 H 1 1.81 . . 1 . . . . . . . . . 5033 1 138 . 1 1 23 23 LYS HG2 H 1 1.28 . . 1 . . . . . . . . . 5033 1 139 . 1 1 23 23 LYS HG3 H 1 1.28 . . 1 . . . . . . . . . 5033 1 140 . 1 1 23 23 LYS HD2 H 1 1.58 . . 1 . . . . . . . . . 5033 1 141 . 1 1 23 23 LYS HD3 H 1 1.58 . . 1 . . . . . . . . . 5033 1 142 . 1 1 23 23 LYS HE2 H 1 2.98 . . 1 . . . . . . . . . 5033 1 143 . 1 1 23 23 LYS HE3 H 1 2.98 . . 1 . . . . . . . . . 5033 1 144 . 1 1 23 23 LYS HZ1 H 1 7.57 . . 1 . . . . . . . . . 5033 1 145 . 1 1 23 23 LYS HZ2 H 1 7.57 . . 1 . . . . . . . . . 5033 1 146 . 1 1 23 23 LYS HZ3 H 1 7.57 . . 1 . . . . . . . . . 5033 1 147 . 1 1 24 24 ARG H H 1 8.29 . . 1 . . . . . . . . . 5033 1 148 . 1 1 24 24 ARG HA H 1 4.00 . . 1 . . . . . . . . . 5033 1 149 . 1 1 24 24 ARG HB2 H 1 2.01 . . 1 . . . . . . . . . 5033 1 150 . 1 1 24 24 ARG HB3 H 1 1.93 . . 1 . . . . . . . . . 5033 1 151 . 1 1 24 24 ARG HG2 H 1 1.75 . . 1 . . . . . . . . . 5033 1 152 . 1 1 24 24 ARG HG3 H 1 1.58 . . 1 . . . . . . . . . 5033 1 153 . 1 1 24 24 ARG HD2 H 1 3.20 . . 1 . . . . . . . . . 5033 1 154 . 1 1 24 24 ARG HD3 H 1 3.20 . . 1 . . . . . . . . . 5033 1 155 . 1 1 24 24 ARG HE H 1 7.44 . . 1 . . . . . . . . . 5033 1 156 . 1 1 25 25 ARG H H 1 7.59 . . 1 . . . . . . . . . 5033 1 157 . 1 1 25 25 ARG HA H 1 4.25 . . 1 . . . . . . . . . 5033 1 158 . 1 1 25 25 ARG HB2 H 1 2.23 . . 1 . . . . . . . . . 5033 1 159 . 1 1 25 25 ARG HB3 H 1 1.98 . . 1 . . . . . . . . . 5033 1 160 . 1 1 25 25 ARG HG2 H 1 1.96 . . 1 . . . . . . . . . 5033 1 161 . 1 1 25 25 ARG HG3 H 1 1.69 . . 1 . . . . . . . . . 5033 1 162 . 1 1 25 25 ARG HD2 H 1 3.36 . . 1 . . . . . . . . . 5033 1 163 . 1 1 25 25 ARG HD3 H 1 2.94 . . 1 . . . . . . . . . 5033 1 164 . 1 1 25 25 ARG HE H 1 8.38 . . 1 . . . . . . . . . 5033 1 165 . 1 1 26 26 GLY H H 1 7.77 . . 1 . . . . . . . . . 5033 1 166 . 1 1 26 26 GLY HA2 H 1 4.08 . . 1 . . . . . . . . . 5033 1 167 . 1 1 26 26 GLY HA3 H 1 3.61 . . 1 . . . . . . . . . 5033 1 168 . 1 1 27 27 TYR H H 1 7.93 . . 1 . . . . . . . . . 5033 1 169 . 1 1 27 27 TYR HA H 1 4.77 . . 1 . . . . . . . . . 5033 1 170 . 1 1 27 27 TYR HB2 H 1 3.63 . . 1 . . . . . . . . . 5033 1 171 . 1 1 27 27 TYR HB3 H 1 2.44 . . 1 . . . . . . . . . 5033 1 172 . 1 1 27 27 TYR HD1 H 1 7.32 . . 1 . . . . . . . . . 5033 1 173 . 1 1 27 27 TYR HD2 H 1 7.32 . . 1 . . . . . . . . . 5033 1 174 . 1 1 27 27 TYR HE1 H 1 6.61 . . 1 . . . . . . . . . 5033 1 175 . 1 1 27 27 TYR HE2 H 1 6.61 . . 1 . . . . . . . . . 5033 1 176 . 1 1 28 28 LYS H H 1 8.86 . . 1 . . . . . . . . . 5033 1 177 . 1 1 28 28 LYS HA H 1 4.09 . . 1 . . . . . . . . . 5033 1 178 . 1 1 28 28 LYS HB2 H 1 1.79 . . 1 . . . . . . . . . 5033 1 179 . 1 1 28 28 LYS HB3 H 1 1.79 . . 1 . . . . . . . . . 5033 1 180 . 1 1 28 28 LYS HG2 H 1 1.45 . . 1 . . . . . . . . . 5033 1 181 . 1 1 28 28 LYS HG3 H 1 1.45 . . 1 . . . . . . . . . 5033 1 182 . 1 1 28 28 LYS HD2 H 1 1.62 . . 1 . . . . . . . . . 5033 1 183 . 1 1 28 28 LYS HD3 H 1 1.62 . . 1 . . . . . . . . . 5033 1 184 . 1 1 28 28 LYS HE2 H 1 2.93 . . 1 . . . . . . . . . 5033 1 185 . 1 1 28 28 LYS HE3 H 1 2.93 . . 1 . . . . . . . . . 5033 1 186 . 1 1 28 28 LYS HZ1 H 1 7.56 . . 1 . . . . . . . . . 5033 1 187 . 1 1 28 28 LYS HZ2 H 1 7.56 . . 1 . . . . . . . . . 5033 1 188 . 1 1 28 28 LYS HZ3 H 1 7.56 . . 1 . . . . . . . . . 5033 1 189 . 1 1 29 29 GLY H H 1 7.32 . . 1 . . . . . . . . . 5033 1 190 . 1 1 29 29 GLY HA2 H 1 4.30 . . 1 . . . . . . . . . 5033 1 191 . 1 1 29 29 GLY HA3 H 1 3.79 . . 1 . . . . . . . . . 5033 1 192 . 1 1 30 30 GLY H H 1 9.20 . . 1 . . . . . . . . . 5033 1 193 . 1 1 30 30 GLY HA2 H 1 4.98 . . 1 . . . . . . . . . 5033 1 194 . 1 1 30 30 GLY HA3 H 1 4.38 . . 1 . . . . . . . . . 5033 1 195 . 1 1 31 31 HIS H H 1 8.95 . . 1 . . . . . . . . . 5033 1 196 . 1 1 31 31 HIS HA H 1 4.83 . . 1 . . . . . . . . . 5033 1 197 . 1 1 31 31 HIS HB2 H 1 3.28 . . 1 . . . . . . . . . 5033 1 198 . 1 1 31 31 HIS HB3 H 1 3.17 . . 1 . . . . . . . . . 5033 1 199 . 1 1 31 31 HIS HD2 H 1 7.06 . . 3 . . . . . . . . . 5033 1 200 . 1 1 31 31 HIS HE1 H 1 8.50 . . 3 . . . . . . . . . 5033 1 201 . 1 1 32 32 CYS H H 1 9.05 . . 1 . . . . . . . . . 5033 1 202 . 1 1 32 32 CYS HA H 1 5.52 . . 1 . . . . . . . . . 5033 1 203 . 1 1 32 32 CYS HB2 H 1 3.34 . . 1 . . . . . . . . . 5033 1 204 . 1 1 32 32 CYS HB3 H 1 2.97 . . 1 . . . . . . . . . 5033 1 205 . 1 1 33 33 GLY H H 1 10.02 . . 1 . . . . . . . . . 5033 1 206 . 1 1 33 33 GLY HA2 H 1 5.01 . . 1 . . . . . . . . . 5033 1 207 . 1 1 33 33 GLY HA3 H 1 4.20 . . 1 . . . . . . . . . 5033 1 208 . 1 1 34 34 SER H H 1 8.31 . . 1 . . . . . . . . . 5033 1 209 . 1 1 34 34 SER HA H 1 4.81 . . 1 . . . . . . . . . 5033 1 210 . 1 1 34 34 SER HB2 H 1 4.46 . . 1 . . . . . . . . . 5033 1 211 . 1 1 34 34 SER HB3 H 1 4.39 . . 1 . . . . . . . . . 5033 1 212 . 1 1 35 35 PHE H H 1 8.50 . . 1 . . . . . . . . . 5033 1 213 . 1 1 35 35 PHE HA H 1 4.24 . . 1 . . . . . . . . . 5033 1 214 . 1 1 35 35 PHE HB2 H 1 3.18 . . 1 . . . . . . . . . 5033 1 215 . 1 1 35 35 PHE HB3 H 1 3.01 . . 1 . . . . . . . . . 5033 1 216 . 1 1 35 35 PHE HD1 H 1 7.29 . . 1 . . . . . . . . . 5033 1 217 . 1 1 35 35 PHE HD2 H 1 7.29 . . 1 . . . . . . . . . 5033 1 218 . 1 1 35 35 PHE HE1 H 1 7.37 . . 1 . . . . . . . . . 5033 1 219 . 1 1 35 35 PHE HE2 H 1 7.37 . . 1 . . . . . . . . . 5033 1 220 . 1 1 36 36 ALA H H 1 8.35 . . 1 . . . . . . . . . 5033 1 221 . 1 1 36 36 ALA HA H 1 3.53 . . 1 . . . . . . . . . 5033 1 222 . 1 1 36 36 ALA HB1 H 1 1.18 . . 1 . . . . . . . . . 5033 1 223 . 1 1 36 36 ALA HB2 H 1 1.18 . . 1 . . . . . . . . . 5033 1 224 . 1 1 36 36 ALA HB3 H 1 1.18 . . 1 . . . . . . . . . 5033 1 225 . 1 1 37 37 ASN H H 1 8.64 . . 1 . . . . . . . . . 5033 1 226 . 1 1 37 37 ASN HA H 1 4.07 . . 1 . . . . . . . . . 5033 1 227 . 1 1 37 37 ASN HB2 H 1 2.89 . . 1 . . . . . . . . . 5033 1 228 . 1 1 37 37 ASN HB3 H 1 2.71 . . 1 . . . . . . . . . 5033 1 229 . 1 1 37 37 ASN HD21 H 1 7.42 . . 1 . . . . . . . . . 5033 1 230 . 1 1 37 37 ASN HD22 H 1 6.76 . . 1 . . . . . . . . . 5033 1 231 . 1 1 38 38 VAL H H 1 6.52 . . 1 . . . . . . . . . 5033 1 232 . 1 1 38 38 VAL HA H 1 3.97 . . 1 . . . . . . . . . 5033 1 233 . 1 1 38 38 VAL HB H 1 2.28 . . 1 . . . . . . . . . 5033 1 234 . 1 1 38 38 VAL HG11 H 1 0.98 . . 1 . . . . . . . . . 5033 1 235 . 1 1 38 38 VAL HG12 H 1 0.98 . . 1 . . . . . . . . . 5033 1 236 . 1 1 38 38 VAL HG13 H 1 0.98 . . 1 . . . . . . . . . 5033 1 237 . 1 1 38 38 VAL HG21 H 1 0.95 . . 1 . . . . . . . . . 5033 1 238 . 1 1 38 38 VAL HG22 H 1 0.95 . . 1 . . . . . . . . . 5033 1 239 . 1 1 38 38 VAL HG23 H 1 0.95 . . 1 . . . . . . . . . 5033 1 240 . 1 1 39 39 ASN H H 1 8.72 . . 1 . . . . . . . . . 5033 1 241 . 1 1 39 39 ASN HA H 1 5.30 . . 1 . . . . . . . . . 5033 1 242 . 1 1 39 39 ASN HB2 H 1 2.50 . . 1 . . . . . . . . . 5033 1 243 . 1 1 39 39 ASN HB3 H 1 1.71 . . 1 . . . . . . . . . 5033 1 244 . 1 1 39 39 ASN HD21 H 1 7.69 . . 1 . . . . . . . . . 5033 1 245 . 1 1 39 39 ASN HD22 H 1 7.11 . . 1 . . . . . . . . . 5033 1 246 . 1 1 40 40 CYS H H 1 8.61 . . 1 . . . . . . . . . 5033 1 247 . 1 1 40 40 CYS HA H 1 4.65 . . 1 . . . . . . . . . 5033 1 248 . 1 1 40 40 CYS HB2 H 1 2.63 . . 1 . . . . . . . . . 5033 1 249 . 1 1 40 40 CYS HB3 H 1 1.85 . . 1 . . . . . . . . . 5033 1 250 . 1 1 41 41 TRP H H 1 8.23 . . 1 . . . . . . . . . 5033 1 251 . 1 1 41 41 TRP HA H 1 4.80 . . 1 . . . . . . . . . 5033 1 252 . 1 1 41 41 TRP HB2 H 1 2.65 . . 1 . . . . . . . . . 5033 1 253 . 1 1 41 41 TRP HB3 H 1 2.48 . . 1 . . . . . . . . . 5033 1 254 . 1 1 41 41 TRP HD1 H 1 6.71 . . 1 . . . . . . . . . 5033 1 255 . 1 1 41 41 TRP HE1 H 1 10.04 . . 1 . . . . . . . . . 5033 1 256 . 1 1 41 41 TRP HE3 H 1 7.00 . . 1 . . . . . . . . . 5033 1 257 . 1 1 41 41 TRP HZ2 H 1 7.43 . . 1 . . . . . . . . . 5033 1 258 . 1 1 41 41 TRP HZ3 H 1 7.02 . . 1 . . . . . . . . . 5033 1 259 . 1 1 41 41 TRP HH2 H 1 7.24 . . 1 . . . . . . . . . 5033 1 260 . 1 1 42 42 CYS H H 1 9.41 . . 1 . . . . . . . . . 5033 1 261 . 1 1 42 42 CYS HA H 1 5.37 . . 1 . . . . . . . . . 5033 1 262 . 1 1 42 42 CYS HB2 H 1 2.31 . . 1 . . . . . . . . . 5033 1 263 . 1 1 42 42 CYS HB3 H 1 1.44 . . 1 . . . . . . . . . 5033 1 264 . 1 1 43 43 GLU H H 1 8.67 . . 1 . . . . . . . . . 5033 1 265 . 1 1 43 43 GLU HA H 1 4.36 . . 1 . . . . . . . . . 5033 1 266 . 1 1 43 43 GLU HB2 H 1 2.03 . . 1 . . . . . . . . . 5033 1 267 . 1 1 43 43 GLU HB3 H 1 1.82 . . 1 . . . . . . . . . 5033 1 268 . 1 1 43 43 GLU HG2 H 1 2.50 . . 1 . . . . . . . . . 5033 1 269 . 1 1 43 43 GLU HG3 H 1 2.26 . . 1 . . . . . . . . . 5033 1 270 . 1 1 44 44 THR H H 1 8.08 . . 1 . . . . . . . . . 5033 1 271 . 1 1 44 44 THR HA H 1 4.37 . . 1 . . . . . . . . . 5033 1 272 . 1 1 44 44 THR HB H 1 4.48 . . 1 . . . . . . . . . 5033 1 273 . 1 1 44 44 THR HG21 H 1 1.17 . . 1 . . . . . . . . . 5033 1 274 . 1 1 44 44 THR HG22 H 1 1.17 . . 1 . . . . . . . . . 5033 1 275 . 1 1 44 44 THR HG23 H 1 1.17 . . 1 . . . . . . . . . 5033 1 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J-values_set_1 _Coupling_constant_list.Entry_ID 5033 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _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 1 '2D 1H DQF-COSY' 1 $sample_1 . 5033 1 2 '2D 1H TQF-COSY' 1 $sample_1 . 5033 1 3 '2D 1H TOCSY' 1 $sample_1 . 5033 1 4 '2D 1H NOESY' 1 $sample_1 . 5033 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_asym_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_asym_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 LYS H H 1 . . 1 1 2 2 LYS HA H 1 . 10.0 . . . . . . . . . . . . . . . . 5033 1 2 3JHNHA . 1 1 3 3 LEU H H 1 . . 1 1 3 3 LEU HA H 1 . 6.2 . . . . . . . . . . . . . . . . 5033 1 3 3JHNHA . 1 1 4 4 ILE H H 1 . . 1 1 4 4 ILE HA H 1 . 10.4 . . . . . . . . . . . . . . . . 5033 1 4 3JHNHA . 1 1 6 6 SER H H 1 . . 1 1 6 6 SER HA H 1 . 10.2 . . . . . . . . . . . . . . . . 5033 1 5 3JHNHA . 1 1 7 7 CYS H H 1 . . 1 1 7 7 CYS HA H 1 . 10.3 . . . . . . . . . . . . . . . . 5033 1 6 3JHNHA . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL HA H 1 . 9.2 . . . . . . . . . . . . . . . . 5033 1 7 3JHNHA . 1 1 9 9 TRP H H 1 . . 1 1 9 9 TRP HA H 1 . 2.8 . . . . . . . . . . . . . . . . 5033 1 8 3JHNHA . 1 1 11 11 ALA H H 1 . . 1 1 11 11 ALA HA H 1 . 6.5 . . . . . . . . . . . . . . . . 5033 1 9 3JHNHA . 1 1 12 12 VAL H H 1 . . 1 1 12 12 VAL HA H 1 . 3.5 . . . . . . . . . . . . . . . . 5033 1 10 3JHNHA . 1 1 13 13 ASN H H 1 . . 1 1 13 13 ASN HA H 1 . 9.8 . . . . . . . . . . . . . . . . 5033 1 11 3JHNHA . 1 1 14 14 TYR H H 1 . . 1 1 14 14 TYR HA H 1 . 3.5 . . . . . . . . . . . . . . . . 5033 1 12 3JHNHA . 1 1 15 15 THR H H 1 . . 1 1 15 15 THR HA H 1 . 10.5 . . . . . . . . . . . . . . . . 5033 1 13 3JHNHA . 1 1 16 16 SER H H 1 . . 1 1 16 16 SER HA H 1 . 6.4 . . . . . . . . . . . . . . . . 5033 1 14 3JHNHA . 1 1 17 17 ASP H H 1 . . 1 1 17 17 ASP HA H 1 . 9.2 . . . . . . . . . . . . . . . . 5033 1 15 3JHNHA . 1 1 18 18 CYS H H 1 . . 1 1 18 18 CYS HA H 1 . 3.1 . . . . . . . . . . . . . . . . 5033 1 16 3JHNHA . 1 1 19 19 ASN H H 1 . . 1 1 19 19 ASN HA H 1 . 3.4 . . . . . . . . . . . . . . . . 5033 1 17 3JHNHA . 1 1 21 21 GLU H H 1 . . 1 1 21 21 GLU HA H 1 . 4.7 . . . . . . . . . . . . . . . . 5033 1 18 3JHNHA . 1 1 22 22 CYS H H 1 . . 1 1 22 22 CYS HA H 1 . 3.7 . . . . . . . . . . . . . . . . 5033 1 19 3JHNHA . 1 1 23 23 LYS H H 1 . . 1 1 23 23 LYS HA H 1 . 6.1 . . . . . . . . . . . . . . . . 5033 1 20 3JHNHA . 1 1 24 24 ARG H H 1 . . 1 1 24 24 ARG HA H 1 . 4.1 . . . . . . . . . . . . . . . . 5033 1 21 3JHNHA . 1 1 25 25 ARG H H 1 . . 1 1 25 25 ARG HA H 1 . 7.9 . . . . . . . . . . . . . . . . 5033 1 22 3JHNHA . 1 1 27 27 TYR H H 1 . . 1 1 27 27 TYR HA H 1 . 9.4 . . . . . . . . . . . . . . . . 5033 1 23 3JHNHA . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS HA H 1 . 4.4 . . . . . . . . . . . . . . . . 5033 1 24 3JHNHA . 1 1 31 31 HIS H H 1 . . 1 1 31 31 HIS HA H 1 . 7.6 . . . . . . . . . . . . . . . . 5033 1 25 3JHNHA . 1 1 32 32 CYS H H 1 . . 1 1 32 32 CYS HA H 1 . 7.2 . . . . . . . . . . . . . . . . 5033 1 26 3JHNHA . 1 1 34 34 SER H H 1 . . 1 1 34 34 SER HA H 1 . 6.6 . . . . . . . . . . . . . . . . 5033 1 27 3JHNHA . 1 1 35 35 PHE H H 1 . . 1 1 35 35 PHE HA H 1 . 3.4 . . . . . . . . . . . . . . . . 5033 1 28 3JHNHA . 1 1 36 36 ALA H H 1 . . 1 1 36 36 ALA HA H 1 . 8.2 . . . . . . . . . . . . . . . . 5033 1 29 3JHNHA . 1 1 39 39 ASN H H 1 . . 1 1 39 39 ASN HA H 1 . 9.9 . . . . . . . . . . . . . . . . 5033 1 30 3JHNHA . 1 1 40 40 CYS H H 1 . . 1 1 40 40 CYS HA H 1 . 9.0 . . . . . . . . . . . . . . . . 5033 1 31 3JHNHA . 1 1 41 41 TRP H H 1 . . 1 1 41 41 TRP HA H 1 . 10.2 . . . . . . . . . . . . . . . . 5033 1 32 3JHNHA . 1 1 42 42 CYS H H 1 . . 1 1 42 42 CYS HA H 1 . 9.4 . . . . . . . . . . . . . . . . 5033 1 33 3JHNHA . 1 1 43 43 GLU H H 1 . . 1 1 43 43 GLU HA H 1 . 7.3 . . . . . . . . . . . . . . . . 5033 1 34 3JHNHA . 1 1 44 44 THR H H 1 . . 1 1 44 44 THR HA H 1 . 9.6 . . . . . . . . . . . . . . . . 5033 1 stop_ save_