data_5502 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5502 _Entry.Title ; Solution Structure of Hepcidin-20 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-08-14 _Entry.Accession_date 2002-08-14 _Entry.Last_release_date 2002-08-14 _Entry.Original_release_date 2002-08-14 _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 H. Hunter . N. . . 5502 2 D. Fulton . B. . . 5502 3 T. Ganz . . . . 5502 4 H. Vogel . J. . . 5502 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5502 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 123 5502 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 . . 2003-02-20 . original BMRB . 5502 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5501 'longer Hepcidin' 5502 PDB 1M4E 'BMRB Entry Tracking System' 5502 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5502 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22241871 _Citation.DOI . _Citation.PubMed_ID 12138110 _Citation.Full_citation . _Citation.Title ; The Solution Structure of Human Hepcidin, a Peptide Hormone with Antimicrobial Activity that is Involved in Iron Uptake and Hereditary Hemochromatosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 277 _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 37597 _Citation.Page_last 37603 _Citation.Year 2002 _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 H. Hunter . N. . . 5502 1 2 D. Fulton . B. . . 5502 1 3 T. Ganz . . . . 5502 1 4 H. Vogel . J. . . 5502 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID beta-sheet 5502 1 'hairpin loop' 5502 1 strand-loop-strand 5502 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Hepcidin_20 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Hepcidin_20 _Assembly.Entry_ID 5502 _Assembly.ID 1 _Assembly.Name Hepcidin _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 5502 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 Hepcidin-20 1 $Hepcidin_20 . . . native . . . . . 5502 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 2 2 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 5502 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 5502 1 3 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 5502 1 4 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 9 9 SG . . . . . . . . . . . . 5502 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 1M4E . . . . . . 5502 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Hepcidin abbreviation 5502 1 Hepcidin system 5502 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hepcidin_20 _Entity.Sf_category entity _Entity.Sf_framecode Hepcidin_20 _Entity.Entry_ID 5502 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hepicidin _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 ; ICIFCCGCCHRSKCGMCCKT ; _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 20 _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 . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID hepicidin common 5502 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 67 ILE . 5502 1 2 68 CYS . 5502 1 3 69 ILE . 5502 1 4 70 PHE . 5502 1 5 71 CYS . 5502 1 6 72 CYS . 5502 1 7 73 GLY . 5502 1 8 74 CYS . 5502 1 9 75 CYS . 5502 1 10 76 HIS . 5502 1 11 77 ARG . 5502 1 12 78 SER . 5502 1 13 79 LYS . 5502 1 14 80 CYS . 5502 1 15 81 GLY . 5502 1 16 82 MET . 5502 1 17 83 CYS . 5502 1 18 84 CYS . 5502 1 19 85 LYS . 5502 1 20 86 THR . 5502 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 . ILE 1 1 5502 1 . CYS 2 2 5502 1 . ILE 3 3 5502 1 . PHE 4 4 5502 1 . CYS 5 5 5502 1 . CYS 6 6 5502 1 . GLY 7 7 5502 1 . CYS 8 8 5502 1 . CYS 9 9 5502 1 . HIS 10 10 5502 1 . ARG 11 11 5502 1 . SER 12 12 5502 1 . LYS 13 13 5502 1 . CYS 14 14 5502 1 . GLY 15 15 5502 1 . MET 16 16 5502 1 . CYS 17 17 5502 1 . CYS 18 18 5502 1 . LYS 19 19 5502 1 . THR 20 20 5502 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 5502 _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 $Hepcidin_20 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5502 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 5502 _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 $Hepcidin_20 . 'chemical synthesis' . . . . . . . . . . . . . . . . 5502 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5502 _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 hepicidin . . . 1 $Hepcidin_20 . . 0.78 . . mM . . . . 5502 1 2 H2O . . . . . . . 90 . . % . . . . 5502 1 3 D2O . . . . . . . 10 . . % . . . . 5502 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 5502 _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 pH 3.2 0.2 n/a 5502 1 pressure 1 . atm 5502 1 temperature 298 1 K 5502 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5502 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.6 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5502 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5502 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details 'Brunger et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5502 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5502 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 3.4 _Software.DOI . _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5502 3 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 5502 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5502 _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 AVANCE . 700 . . . 5502 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 5502 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5502 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5502 1 3 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5502 1 4 'Diffusion experiment' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5502 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5502 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5502 1 H 1 dioxane methylene . . . . ppm 3.75 internal . . . . . . . 5502 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 5502 _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_reference _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 NOESY' 1 $sample_1 . 5502 1 2 '2D TOCSY' 1 $sample_1 . 5502 1 3 13C-HSQC 1 $sample_1 . 5502 1 4 'Diffusion experiment' 1 $sample_1 . 5502 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 ILE HA H 1 4.029 0.002 . 1 . . . . . . . . . 5502 1 2 . 1 1 1 1 ILE HB H 1 2.025 0.002 . 1 . . . . . . . . . 5502 1 3 . 1 1 1 1 ILE HG12 H 1 1.488 0.002 . 2 . . . . . . . . . 5502 1 4 . 1 1 1 1 ILE HG13 H 1 1.236 0.002 . 2 . . . . . . . . . 5502 1 5 . 1 1 1 1 ILE HD11 H 1 0.937 0.002 . 1 . . . . . . . . . 5502 1 6 . 1 1 1 1 ILE HD12 H 1 0.937 0.002 . 1 . . . . . . . . . 5502 1 7 . 1 1 1 1 ILE HD13 H 1 0.937 0.002 . 1 . . . . . . . . . 5502 1 8 . 1 1 1 1 ILE HG21 H 1 1.019 0.002 . 1 . . . . . . . . . 5502 1 9 . 1 1 1 1 ILE HG22 H 1 1.019 0.002 . 1 . . . . . . . . . 5502 1 10 . 1 1 1 1 ILE HG23 H 1 1.019 0.002 . 1 . . . . . . . . . 5502 1 11 . 1 1 2 2 CYS H H 1 8.886 0.002 . 1 . . . . . . . . . 5502 1 12 . 1 1 2 2 CYS HA H 1 5.456 0.002 . 1 . . . . . . . . . 5502 1 13 . 1 1 2 2 CYS HB2 H 1 3.174 0.002 . 2 . . . . . . . . . 5502 1 14 . 1 1 2 2 CYS HB3 H 1 2.656 0.002 . 2 . . . . . . . . . 5502 1 15 . 1 1 3 3 ILE H H 1 8.530 0.002 . 1 . . . . . . . . . 5502 1 16 . 1 1 3 3 ILE HA H 1 4.604 0.002 . 1 . . . . . . . . . 5502 1 17 . 1 1 3 3 ILE HB H 1 1.861 0.002 . 1 . . . . . . . . . 5502 1 18 . 1 1 3 3 ILE HG12 H 1 1.337 0.002 . 2 . . . . . . . . . 5502 1 19 . 1 1 3 3 ILE HG13 H 1 1.121 0.002 . 2 . . . . . . . . . 5502 1 20 . 1 1 3 3 ILE HD11 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 21 . 1 1 3 3 ILE HD12 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 22 . 1 1 3 3 ILE HD13 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 23 . 1 1 3 3 ILE HG21 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 24 . 1 1 3 3 ILE HG22 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 25 . 1 1 3 3 ILE HG23 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 26 . 1 1 4 4 PHE H H 1 8.790 0.002 . 1 . . . . . . . . . 5502 1 27 . 1 1 4 4 PHE HA H 1 4.754 0.002 . 1 . . . . . . . . . 5502 1 28 . 1 1 4 4 PHE HB2 H 1 2.998 0.002 . 1 . . . . . . . . . 5502 1 29 . 1 1 4 4 PHE HB3 H 1 2.998 0.002 . 1 . . . . . . . . . 5502 1 30 . 1 1 4 4 PHE HD1 H 1 7.103 0.002 . 1 . . . . . . . . . 5502 1 31 . 1 1 4 4 PHE HE1 H 1 7.271 0.002 . 1 . . . . . . . . . 5502 1 32 . 1 1 4 4 PHE HZ H 1 7.213 0.002 . 1 . . . . . . . . . 5502 1 33 . 1 1 4 4 PHE HE2 H 1 7.271 0.002 . 1 . . . . . . . . . 5502 1 34 . 1 1 4 4 PHE HD2 H 1 7.103 0.002 . 1 . . . . . . . . . 5502 1 35 . 1 1 5 5 CYS H H 1 8.482 0.002 . 1 . . . . . . . . . 5502 1 36 . 1 1 5 5 CYS HA H 1 4.824 0.002 . 1 . . . . . . . . . 5502 1 37 . 1 1 5 5 CYS HB2 H 1 3.057 0.002 . 2 . . . . . . . . . 5502 1 38 . 1 1 5 5 CYS HB3 H 1 3.439 0.002 . 2 . . . . . . . . . 5502 1 39 . 1 1 6 6 CYS H H 1 8.895 0.002 . 1 . . . . . . . . . 5502 1 40 . 1 1 6 6 CYS HA H 1 4.918 0.002 . 1 . . . . . . . . . 5502 1 41 . 1 1 6 6 CYS HB2 H 1 3.008 0.002 . 2 . . . . . . . . . 5502 1 42 . 1 1 6 6 CYS HB3 H 1 2.946 0.002 . 2 . . . . . . . . . 5502 1 43 . 1 1 7 7 GLY H H 1 8.199 0.002 . 1 . . . . . . . . . 5502 1 44 . 1 1 7 7 GLY HA2 H 1 4.051 0.002 . 1 . . . . . . . . . 5502 1 45 . 1 1 7 7 GLY HA3 H 1 4.051 0.002 . 1 . . . . . . . . . 5502 1 46 . 1 1 8 8 CYS H H 1 7.652 0.002 . 1 . . . . . . . . . 5502 1 47 . 1 1 8 8 CYS HA H 1 4.928 0.002 . 1 . . . . . . . . . 5502 1 48 . 1 1 8 8 CYS HB2 H 1 3.388 0.002 . 2 . . . . . . . . . 5502 1 49 . 1 1 8 8 CYS HB3 H 1 3.241 0.002 . 2 . . . . . . . . . 5502 1 50 . 1 1 10 10 HIS H H 1 8.664 0.002 . 1 . . . . . . . . . 5502 1 51 . 1 1 10 10 HIS HA H 1 4.181 0.002 . 1 . . . . . . . . . 5502 1 52 . 1 1 10 10 HIS HB2 H 1 3.274 0.002 . 2 . . . . . . . . . 5502 1 53 . 1 1 10 10 HIS HB3 H 1 3.431 0.002 . 2 . . . . . . . . . 5502 1 54 . 1 1 10 10 HIS HD2 H 1 7.213 0.002 . 1 . . . . . . . . . 5502 1 55 . 1 1 10 10 HIS HE1 H 1 8.591 0.002 . 1 . . . . . . . . . 5502 1 56 . 1 1 11 11 ARG HA H 1 4.575 0.002 . 1 . . . . . . . . . 5502 1 57 . 1 1 11 11 ARG HB2 H 1 1.831 0.002 . 2 . . . . . . . . . 5502 1 58 . 1 1 11 11 ARG HB3 H 1 1.917 0.002 . 2 . . . . . . . . . 5502 1 59 . 1 1 11 11 ARG HG2 H 1 1.630 0.002 . 2 . . . . . . . . . 5502 1 60 . 1 1 11 11 ARG HG3 H 1 1.701 0.002 . 2 . . . . . . . . . 5502 1 61 . 1 1 11 11 ARG HD2 H 1 3.164 0.002 . 1 . . . . . . . . . 5502 1 62 . 1 1 11 11 ARG HD3 H 1 3.164 0.002 . 1 . . . . . . . . . 5502 1 63 . 1 1 11 11 ARG HE H 1 7.111 0.002 . 1 . . . . . . . . . 5502 1 64 . 1 1 12 12 SER H H 1 8.593 0.002 . 1 . . . . . . . . . 5502 1 65 . 1 1 12 12 SER HA H 1 4.310 0.002 . 1 . . . . . . . . . 5502 1 66 . 1 1 12 12 SER HB2 H 1 3.912 0.002 . 1 . . . . . . . . . 5502 1 67 . 1 1 12 12 SER HB3 H 1 3.912 0.002 . 1 . . . . . . . . . 5502 1 68 . 1 1 13 13 LYS H H 1 7.709 0.002 . 1 . . . . . . . . . 5502 1 69 . 1 1 13 13 LYS HA H 1 4.459 0.002 . 1 . . . . . . . . . 5502 1 70 . 1 1 13 13 LYS HB2 H 1 1.898 0.002 . 2 . . . . . . . . . 5502 1 71 . 1 1 13 13 LYS HB3 H 1 1.815 0.002 . 2 . . . . . . . . . 5502 1 72 . 1 1 13 13 LYS HG2 H 1 1.815 0.002 . 2 . . . . . . . . . 5502 1 73 . 1 1 13 13 LYS HG3 H 1 1.441 0.002 . 2 . . . . . . . . . 5502 1 74 . 1 1 13 13 LYS HD2 H 1 1.441 0.002 . 2 . . . . . . . . . 5502 1 75 . 1 1 13 13 LYS HD3 H 1 1.665 0.002 . 2 . . . . . . . . . 5502 1 76 . 1 1 13 13 LYS HE2 H 1 1.665 0.002 . 1 . . . . . . . . . 5502 1 77 . 1 1 13 13 LYS HE3 H 1 1.665 0.002 . 1 . . . . . . . . . 5502 1 78 . 1 1 13 13 LYS HZ1 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 79 . 1 1 13 13 LYS HZ2 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 80 . 1 1 13 13 LYS HZ3 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 81 . 1 1 14 14 CYS H H 1 8.693 0.002 . 1 . . . . . . . . . 5502 1 82 . 1 1 14 14 CYS HA H 1 5.164 0.002 . 1 . . . . . . . . . 5502 1 83 . 1 1 14 14 CYS HB2 H 1 3.172 0.002 . 2 . . . . . . . . . 5502 1 84 . 1 1 14 14 CYS HB3 H 1 2.742 0.002 . 2 . . . . . . . . . 5502 1 85 . 1 1 15 15 GLY H H 1 8.166 0.002 . 1 . . . . . . . . . 5502 1 86 . 1 1 15 15 GLY HA2 H 1 4.047 0.002 . 2 . . . . . . . . . 5502 1 87 . 1 1 15 15 GLY HA3 H 1 3.864 0.002 . 2 . . . . . . . . . 5502 1 88 . 1 1 16 16 MET H H 1 8.700 0.002 . 1 . . . . . . . . . 5502 1 89 . 1 1 16 16 MET HA H 1 4.933 0.002 . 1 . . . . . . . . . 5502 1 90 . 1 1 16 16 MET HB2 H 1 2.097 0.002 . 2 . . . . . . . . . 5502 1 91 . 1 1 16 16 MET HB3 H 1 1.840 0.002 . 2 . . . . . . . . . 5502 1 92 . 1 1 16 16 MET HG2 H 1 2.659 0.002 . 1 . . . . . . . . . 5502 1 93 . 1 1 16 16 MET HG3 H 1 2.659 0.002 . 1 . . . . . . . . . 5502 1 94 . 1 1 16 16 MET HE1 H 1 1.990 0.002 . 1 . . . . . . . . . 5502 1 95 . 1 1 16 16 MET HE2 H 1 1.990 0.002 . 1 . . . . . . . . . 5502 1 96 . 1 1 16 16 MET HE3 H 1 1.990 0.002 . 1 . . . . . . . . . 5502 1 97 . 1 1 17 17 CYS H H 1 9.680 0.002 . 1 . . . . . . . . . 5502 1 98 . 1 1 17 17 CYS HA H 1 5.088 0.002 . 1 . . . . . . . . . 5502 1 99 . 1 1 17 17 CYS HB2 H 1 3.122 0.002 . 2 . . . . . . . . . 5502 1 100 . 1 1 17 17 CYS HB3 H 1 2.994 0.002 . 2 . . . . . . . . . 5502 1 101 . 1 1 18 18 CYS H H 1 9.243 0.002 . 1 . . . . . . . . . 5502 1 102 . 1 1 18 18 CYS HA H 1 5.432 0.002 . 1 . . . . . . . . . 5502 1 103 . 1 1 18 18 CYS HB2 H 1 3.041 0.002 . 1 . . . . . . . . . 5502 1 104 . 1 1 18 18 CYS HB3 H 1 3.041 0.002 . 1 . . . . . . . . . 5502 1 105 . 1 1 19 19 LYS H H 1 8.203 0.002 . 1 . . . . . . . . . 5502 1 106 . 1 1 19 19 LYS HA H 1 4.589 0.002 . 1 . . . . . . . . . 5502 1 107 . 1 1 19 19 LYS HB2 H 1 1.897 0.002 . 2 . . . . . . . . . 5502 1 108 . 1 1 19 19 LYS HB3 H 1 1.804 0.002 . 2 . . . . . . . . . 5502 1 109 . 1 1 19 19 LYS HG2 H 1 1.683 0.002 . 2 . . . . . . . . . 5502 1 110 . 1 1 19 19 LYS HG3 H 1 1.441 0.002 . 2 . . . . . . . . . 5502 1 111 . 1 1 19 19 LYS HD2 H 1 1.804 0.002 . 1 . . . . . . . . . 5502 1 112 . 1 1 19 19 LYS HD3 H 1 1.804 0.002 . 1 . . . . . . . . . 5502 1 113 . 1 1 19 19 LYS HE2 H 1 2.960 0.002 . 1 . . . . . . . . . 5502 1 114 . 1 1 19 19 LYS HE3 H 1 2.960 0.002 . 1 . . . . . . . . . 5502 1 115 . 1 1 19 19 LYS HZ1 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 116 . 1 1 19 19 LYS HZ2 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 117 . 1 1 19 19 LYS HZ3 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 118 . 1 1 20 20 THR H H 1 8.194 0.002 . 1 . . . . . . . . . 5502 1 119 . 1 1 20 20 THR HA H 1 4.257 0.002 . 1 . . . . . . . . . 5502 1 120 . 1 1 20 20 THR HB H 1 4.257 0.002 . 1 . . . . . . . . . 5502 1 121 . 1 1 20 20 THR HG21 H 1 1.185 0.002 . 1 . . . . . . . . . 5502 1 122 . 1 1 20 20 THR HG22 H 1 1.185 0.002 . 1 . . . . . . . . . 5502 1 123 . 1 1 20 20 THR HG23 H 1 1.185 0.002 . 1 . . . . . . . . . 5502 1 stop_ save_