data_30792 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30792 _Entry.Title ; Peptide from stony coral Heliofungia actiniformis: Hact-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-08 _Entry.Accession_date 2020-09-08 _Entry.Last_release_date 2020-10-05 _Entry.Original_release_date 2020-10-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 N. Daly N. L. . . 30792 2 C. Schmidt C. A. . . 30792 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Beta-hairpin . 30792 'UNKNOWN FUNCTION' . 30792 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30792 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 25 30792 '1H chemical shifts' 72 30792 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 . . 2020-11-20 . original BMRB . 30792 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7K1M 'BMRB Entry Tracking System' 30792 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30792 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33166137 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification and Characterization of a Peptide from the Stony Coral Heliofungia actiniformis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full 'Journal of natural products' _Citation.Journal_volume 83 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6025 _Citation.Journal_CSD 0353 _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 3454 _Citation.Page_last 3463 _Citation.Year 2020 _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 Casey Schmidt C. A. . . 30792 1 2 David Wilson D. T. . . 30792 1 3 Ira Cooke I. . . . 30792 1 4 Jeremy Potriquet J. . . . 30792 1 5 Katie Tungatt K. . . . 30792 1 6 Visai Muruganandah V. . . . 30792 1 7 Chloe Boote C. . . . 30792 1 8 Felicity Kuek F. . . . 30792 1 9 John Miles J. J. . . 30792 1 10 Andreas Kupz A. . . . 30792 1 11 Stephanie Ryan S. . . . 30792 1 12 Alex Loukas A. . . . 30792 1 13 Paramjit Bansal P. S. . . 30792 1 14 Rozita Takjoo R. . . . 30792 1 15 David Miller D. J. . . 30792 1 16 Steve Peigneur S. . . . 30792 1 17 Jan Tytgat J. . . . 30792 1 18 Norelle Daly N. L. . . 30792 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30792 _Assembly.ID 1 _Assembly.Name 'GLY-CYS-HIS-TYR-THR-PRO-PHE-GLY-LEU-ILE-CYS-PHE peptide' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 unit_1 1 $entity_1 A A yes . . . . . . 30792 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 11 11 SG . . . . . . . . . . . . 30792 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30792 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCHYTPFGLICF ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1358.607 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 30792 1 2 . CYS . 30792 1 3 . HIS . 30792 1 4 . TYR . 30792 1 5 . THR . 30792 1 6 . PRO . 30792 1 7 . PHE . 30792 1 8 . GLY . 30792 1 9 . LEU . 30792 1 10 . ILE . 30792 1 11 . CYS . 30792 1 12 . PHE . 30792 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 . GLY 1 1 30792 1 . CYS 2 2 30792 1 . HIS 3 3 30792 1 . TYR 4 4 30792 1 . THR 5 5 30792 1 . PRO 6 6 30792 1 . PHE 7 7 30792 1 . GLY 8 8 30792 1 . LEU 9 9 30792 1 . ILE 10 10 30792 1 . CYS 11 11 30792 1 . PHE 12 12 30792 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 30792 _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 $entity_1 . 75303 organism . 'Heliofungia actiniformis' 'stony corals' . . Eukaryota Metazoa Heliofungia actiniformis . . . . . . . . . . . . . 30792 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 30792 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30792 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30792 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Hact-1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 Hact-1 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30792 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30792 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 1 . mM 30792 1 pH 4 . pH 30792 1 pressure 1 . atm 30792 1 temperature 290 . K 30792 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30792 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30792 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30792 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30792 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30792 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30792 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30792 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30792 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30792 3 'structure calculation' . 30792 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30792 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30792 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker AVANCE . 600 . . . 30792 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 30792 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30792 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30792 1 3 '2D COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30792 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30792 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30792 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30792 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 30792 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30792 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30792 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_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 TOCSY' . . . 30792 1 2 '2D NOESY' . . . 30792 1 3 '2D COSY' . . . 30792 1 4 '2D 1H-15N HSQC' . . . 30792 1 5 '2D 1H-13C HSQC' . . . 30792 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLY HA2 H 1 3.844301034 0 . 1 . . . . A 1 GLY HA2 . 30792 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.89891087 0 . 1 . . . . A 1 GLY HA3 . 30792 1 3 . 1 . 1 2 2 CYS H H 1 8.885264312 0.0005437817951 . 1 . . . . A 2 CYS H . 30792 1 4 . 1 . 1 2 2 CYS HA H 1 5.512127531 0.001294304037 . 1 . . . . A 2 CYS HA . 30792 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.004288172 0 . 1 . . . . A 2 CYS HB2 . 30792 1 6 . 1 . 1 2 2 CYS HB3 H 1 2.564235145 0 . 1 . . . . A 2 CYS HB3 . 30792 1 7 . 1 . 1 2 2 CYS CA C 13 56.05038041 0 . 1 . . . . A 2 CYS CA . 30792 1 8 . 1 . 1 3 3 HIS H H 1 9.062872565 0.0005584084169 . 1 . . . . A 3 HIS H . 30792 1 9 . 1 . 1 3 3 HIS HA H 1 4.893141559 0.007118433765 . 1 . . . . A 3 HIS HA . 30792 1 10 . 1 . 1 3 3 HIS HB2 H 1 3.28510702 0.0004082980142 . 1 . . . . A 3 HIS HB2 . 30792 1 11 . 1 . 1 3 3 HIS HB3 H 1 3.206459219 0.0002740098096 . 1 . . . . A 3 HIS HB3 . 30792 1 12 . 1 . 1 3 3 HIS HD2 H 1 7.157327628 0 . 1 . . . . A 3 HIS HD2 . 30792 1 13 . 1 . 1 3 3 HIS HE1 H 1 8.545707403 0 . 1 . . . . A 3 HIS HE1 . 30792 1 14 . 1 . 1 3 3 HIS CA C 13 54.46509284 0 . 1 . . . . A 3 HIS CA . 30792 1 15 . 1 . 1 3 3 HIS CB C 13 31.0613568 0.02479065883 . 1 . . . . A 3 HIS CB . 30792 1 16 . 1 . 1 4 4 TYR H H 1 9.128593919 0.0004118927991 . 1 . . . . A 4 TYR H . 30792 1 17 . 1 . 1 4 4 TYR HA H 1 4.438279469 0 . 1 . . . . A 4 TYR HA . 30792 1 18 . 1 . 1 4 4 TYR HB2 H 1 2.946228543 0.001080291178 . 1 . . . . A 4 TYR HB2 . 30792 1 19 . 1 . 1 4 4 TYR HB3 H 1 2.946228543 0.001080291178 . 1 . . . . A 4 TYR HB3 . 30792 1 20 . 1 . 1 4 4 TYR HD1 H 1 7.08879468 0 . 1 . . . . A 4 TYR HD1 . 30792 1 21 . 1 . 1 4 4 TYR HD2 H 1 7.08879468 0 . 1 . . . . A 4 TYR HD2 . 30792 1 22 . 1 . 1 4 4 TYR HE1 H 1 6.784023504 0 . 1 . . . . A 4 TYR HE1 . 30792 1 23 . 1 . 1 4 4 TYR HE2 H 1 6.784023504 0 . 1 . . . . A 4 TYR HE2 . 30792 1 24 . 1 . 1 4 4 TYR CB C 13 38.91385961 0 . 1 . . . . A 4 TYR CB . 30792 1 25 . 1 . 1 5 5 THR H H 1 7.6318626 0.0006806357294 . 1 . . . . A 5 THR H . 30792 1 26 . 1 . 1 5 5 THR HA H 1 4.977661289 1.581815639e-05 . 1 . . . . A 5 THR HA . 30792 1 27 . 1 . 1 5 5 THR HB H 1 4.599460636 0.001907735163 . 1 . . . . A 5 THR HB . 30792 1 28 . 1 . 1 5 5 THR HG21 H 1 1.24360708 0.001875878798 . 1 . . . . A 5 THR HG21 . 30792 1 29 . 1 . 1 5 5 THR HG22 H 1 1.24360708 0.001875878798 . 1 . . . . A 5 THR HG22 . 30792 1 30 . 1 . 1 5 5 THR HG23 H 1 1.24360708 0.001875878798 . 1 . . . . A 5 THR HG23 . 30792 1 31 . 1 . 1 5 5 THR CA C 13 59.92798033 0 . 1 . . . . A 5 THR CA . 30792 1 32 . 1 . 1 5 5 THR CB C 13 70.85087728 0 . 1 . . . . A 5 THR CB . 30792 1 33 . 1 . 1 5 5 THR CG2 C 13 21.71018812 0 . 1 . . . . A 5 THR CG2 . 30792 1 34 . 1 . 1 6 6 PRO HA H 1 4.286175247 0.003089647044 . 1 . . . . A 6 PRO HA . 30792 1 35 . 1 . 1 6 6 PRO HB2 H 1 2.216963475 0.0004798893095 . 1 . . . . A 6 PRO HB2 . 30792 1 36 . 1 . 1 6 6 PRO HB3 H 1 1.115865333 0.001804087462 . 1 . . . . A 6 PRO HB3 . 30792 1 37 . 1 . 1 6 6 PRO HG2 H 1 1.894186427 0.0193077575 . 1 . . . . A 6 PRO HG2 . 30792 1 38 . 1 . 1 6 6 PRO HG3 H 1 1.917625127 0 . 1 . . . . A 6 PRO HG3 . 30792 1 39 . 1 . 1 6 6 PRO HD2 H 1 3.631325332 0.002371673351 . 1 . . . . A 6 PRO HD2 . 30792 1 40 . 1 . 1 6 6 PRO HD3 H 1 3.892776776 0.0009818901637 . 1 . . . . A 6 PRO HD3 . 30792 1 41 . 1 . 1 6 6 PRO CA C 13 64.58585551 0 . 1 . . . . A 6 PRO CA . 30792 1 42 . 1 . 1 6 6 PRO CB C 13 31.84726524 0 . 1 . . . . A 6 PRO CB . 30792 1 43 . 1 . 1 7 7 PHE H H 1 7.604227228 0.0005714824212 . 1 . . . . A 7 PHE H . 30792 1 44 . 1 . 1 7 7 PHE HA H 1 4.692508588 0.001626362822 . 1 . . . . A 7 PHE HA . 30792 1 45 . 1 . 1 7 7 PHE HB2 H 1 3.387743398 0.001328960259 . 1 . . . . A 7 PHE HB2 . 30792 1 46 . 1 . 1 7 7 PHE HB3 H 1 2.667514718 0.002282087993 . 1 . . . . A 7 PHE HB3 . 30792 1 47 . 1 . 1 7 7 PHE HD1 H 1 7.22212235 0.001268280649 . 1 . . . . A 7 PHE HD1 . 30792 1 48 . 1 . 1 7 7 PHE HD2 H 1 7.22212235 0.001268280649 . 1 . . . . A 7 PHE HD2 . 30792 1 49 . 1 . 1 7 7 PHE CA C 13 56.51017945 0 . 1 . . . . A 7 PHE CA . 30792 1 50 . 1 . 1 7 7 PHE CB C 13 38.98852204 0.0395834412 . 1 . . . . A 7 PHE CB . 30792 1 51 . 1 . 1 8 8 GLY H H 1 7.590651582 1.809862429e-06 . 1 . . . . A 8 GLY H . 30792 1 52 . 1 . 1 8 8 GLY HA2 H 1 3.803653569 0 . 1 . . . . A 8 GLY HA2 . 30792 1 53 . 1 . 1 8 8 GLY HA3 H 1 4.523674145 0.0003222421528 . 1 . . . . A 8 GLY HA3 . 30792 1 54 . 1 . 1 8 8 GLY CA C 13 43.78136933 0 . 1 . . . . A 8 GLY CA . 30792 1 55 . 1 . 1 9 9 LEU H H 1 8.668117104 0.0008258612837 . 1 . . . . A 9 LEU H . 30792 1 56 . 1 . 1 9 9 LEU HA H 1 4.312311887 0.0006621347407 . 1 . . . . A 9 LEU HA . 30792 1 57 . 1 . 1 9 9 LEU HB2 H 1 1.633526109 0 . 1 . . . . A 9 LEU HB2 . 30792 1 58 . 1 . 1 9 9 LEU HB3 H 1 1.631484256 0.002041852479 . 1 . . . . A 9 LEU HB3 . 30792 1 59 . 1 . 1 9 9 LEU HG H 1 1.318156954 0.00327874419 . 1 . . . . A 9 LEU HG . 30792 1 60 . 1 . 1 9 9 LEU HD11 H 1 0.3773753739 0.004626978949 . 1 . . . . A 9 LEU HD11 . 30792 1 61 . 1 . 1 9 9 LEU HD12 H 1 0.3773753739 0.004626978949 . 1 . . . . A 9 LEU HD12 . 30792 1 62 . 1 . 1 9 9 LEU HD13 H 1 0.3773753739 0.004626978949 . 1 . . . . A 9 LEU HD13 . 30792 1 63 . 1 . 1 9 9 LEU HD21 H 1 0.7376999319 0.0001951926687 . 1 . . . . A 9 LEU HD21 . 30792 1 64 . 1 . 1 9 9 LEU HD22 H 1 0.7376999319 0.0001951926687 . 1 . . . . A 9 LEU HD22 . 30792 1 65 . 1 . 1 9 9 LEU HD23 H 1 0.7376999319 0.0001951926687 . 1 . . . . A 9 LEU HD23 . 30792 1 66 . 1 . 1 9 9 LEU CA C 13 55.26826631 0 . 1 . . . . A 9 LEU CA . 30792 1 67 . 1 . 1 9 9 LEU CB C 13 42.73682042 0 . 1 . . . . A 9 LEU CB . 30792 1 68 . 1 . 1 9 9 LEU CG C 13 26.51414659 0 . 1 . . . . A 9 LEU CG . 30792 1 69 . 1 . 1 9 9 LEU CD1 C 13 24.95208013 0 . 1 . . . . A 9 LEU CD1 . 30792 1 70 . 1 . 1 9 9 LEU CD2 C 13 24.95208013 0 . 1 . . . . A 9 LEU CD2 . 30792 1 71 . 1 . 1 10 10 ILE H H 1 8.619238296 0.0008385319294 . 1 . . . . A 10 ILE H . 30792 1 72 . 1 . 1 10 10 ILE HA H 1 4.441321654 3.649897614e-05 . 1 . . . . A 10 ILE HA . 30792 1 73 . 1 . 1 10 10 ILE HB H 1 1.625547889 0.0009460283269 . 1 . . . . A 10 ILE HB . 30792 1 74 . 1 . 1 10 10 ILE HG12 H 1 1.398072166 0.004076485457 . 1 . . . . A 10 ILE HG12 . 30792 1 75 . 1 . 1 10 10 ILE HG13 H 1 1.223651647 0.002904513262 . 1 . . . . A 10 ILE HG13 . 30792 1 76 . 1 . 1 10 10 ILE HG21 H 1 0.8032132462 0.002256797191 . 1 . . . . A 10 ILE HG21 . 30792 1 77 . 1 . 1 10 10 ILE HG22 H 1 0.8032132462 0.002256797191 . 1 . . . . A 10 ILE HG22 . 30792 1 78 . 1 . 1 10 10 ILE HG23 H 1 0.8032132462 0.002256797191 . 1 . . . . A 10 ILE HG23 . 30792 1 79 . 1 . 1 10 10 ILE HD11 H 1 0.7764001966 0 . 1 . . . . A 10 ILE HD11 . 30792 1 80 . 1 . 1 10 10 ILE HD12 H 1 0.7764001966 0 . 1 . . . . A 10 ILE HD12 . 30792 1 81 . 1 . 1 10 10 ILE HD13 H 1 0.7764001966 0 . 1 . . . . A 10 ILE HD13 . 30792 1 82 . 1 . 1 10 10 ILE CA C 13 59.96588554 0 . 1 . . . . A 10 ILE CA . 30792 1 83 . 1 . 1 10 10 ILE CB C 13 39.66381167 0 . 1 . . . . A 10 ILE CB . 30792 1 84 . 1 . 1 10 10 ILE CG1 C 13 27.1691076 0.003195750948 . 1 . . . . A 10 ILE CG1 . 30792 1 85 . 1 . 1 10 10 ILE CG2 C 13 17.42905916 0 . 1 . . . . A 10 ILE CG2 . 30792 1 86 . 1 . 1 11 11 CYS H H 1 8.811639005 3.971995569e-05 . 1 . . . . A 11 CYS H . 30792 1 87 . 1 . 1 11 11 CYS HA H 1 5.217386402 0.0006903692202 . 1 . . . . A 11 CYS HA . 30792 1 88 . 1 . 1 11 11 CYS HB2 H 1 2.930827733 0.001530212664 . 1 . . . . A 11 CYS HB2 . 30792 1 89 . 1 . 1 11 11 CYS HB3 H 1 2.929297521 0 . 1 . . . . A 11 CYS HB3 . 30792 1 90 . 1 . 1 11 11 CYS CA C 13 55.27157583 0 . 1 . . . . A 11 CYS CA . 30792 1 91 . 1 . 1 11 11 CYS CB C 13 46.65354355 0 . 1 . . . . A 11 CYS CB . 30792 1 92 . 1 . 1 12 12 PHE H H 1 8.061565027 0.0007001973138 . 1 . . . . A 12 PHE H . 30792 1 93 . 1 . 1 12 12 PHE HA H 1 4.628647179 0.0009184025772 . 1 . . . . A 12 PHE HA . 30792 1 94 . 1 . 1 12 12 PHE HB2 H 1 3.195439641 0.002081109267 . 1 . . . . A 12 PHE HB2 . 30792 1 95 . 1 . 1 12 12 PHE HB3 H 1 3.098308881 0.003468487898 . 1 . . . . A 12 PHE HB3 . 30792 1 96 . 1 . 1 12 12 PHE CA C 13 58.32509972 0 . 1 . . . . A 12 PHE CA . 30792 1 97 . 1 . 1 12 12 PHE CB C 13 40.38150865 0.009407508258 . 1 . . . . A 12 PHE CB . 30792 1 stop_ save_