data_31170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31170 _Entry.Title ; Solution NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-21 _Entry.Accession_date 2024-04-21 _Entry.Last_release_date 2024-04-25 _Entry.Original_release_date 2024-04-25 _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 V. Agarwal V. . . . 31170 2 A. McShan A. C. . . 31170 3 W. Zhong W. . . . 31170 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 31170 'cyclic peptide' . 31170 'marine sponge' . 31170 'natural product' . 31170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 31170 '15N chemical shifts' 8 31170 '1H chemical shifts' 76 31170 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 . . 2024-08-13 . original BMRB . 31170 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9BHN 'BMRB Entry Tracking System' 31170 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31170 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Discovery and folding dynamics of a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 V. Agarwal V. . . . 31170 1 2 A. McShan A. C. . . 31170 1 3 W. Zhong W. . . . 31170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31170 _Assembly.ID 1 _Assembly.Name 'Halichondamide A' _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 . . . . . . 31170 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 1 1 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 31170 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 31170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31170 _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 ; CPWIIWCCLSC ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1326.672 _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 . CYS . 31170 1 2 . PRO . 31170 1 3 . TRP . 31170 1 4 . ILE . 31170 1 5 . ILE . 31170 1 6 . TRP . 31170 1 7 . CYS . 31170 1 8 . CYS . 31170 1 9 . LEU . 31170 1 10 . SER . 31170 1 11 . CYS . 31170 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 . CYS 1 1 31170 1 . PRO 2 2 31170 1 . TRP 3 3 31170 1 . ILE 4 4 31170 1 . ILE 5 5 31170 1 . TRP 6 6 31170 1 . CYS 7 7 31170 1 . CYS 8 8 31170 1 . LEU 9 9 31170 1 . SER 10 10 31170 1 . CYS 11 11 31170 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 31170 _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 . 145470 organism . 'Halichondria bowerbanki' 'Halichondria bowerbanki' . . Eukaryota Metazoa Halichondria bowerbanki . . . . . . . . . . . . . 31170 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 31170 _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' . . . . . . . . . . . . . . . . 31170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31170 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 g/L halichondamide A, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 'halichondamide A' 'natural abundance' . . 1 $entity_1 . . 10 . . g/L . . . . 31170 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 31170 _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' 0 . 'Not defined' 31170 1 pH 7.4 . pH 31170 1 pressure 1 . atm 31170 1 temperature 298.15 . K 31170 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31170 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31170 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31170 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31170 _Software.ID 2 _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' . . 31170 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31170 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31170 _Software.ID 3 _Software.Type . _Software.Name Rosetta _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Baker . . 31170 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31170 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 31170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31170 _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 III HD' . 700 . . . 31170 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 31170 _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 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31170 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31170 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31170 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31170 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 31170 _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 internal indirect 0.251449530 . . . . . 31170 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31170 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31170 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 31170 _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 1H-1H ROESY' . . . 31170 1 2 '2D 1H-1H TOCSY' . . . 31170 1 3 '2D 1H-13C HSQC' . . . 31170 1 4 '2D 1H-15N HSQC' . . . 31170 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 CYS H H 1 8.293 0.000 . . . . . . A 1 CYS H1 . 31170 1 2 . 1 . 1 1 1 CYS HA H 1 4.761 0.000 . . . . . . A 1 CYS HA . 31170 1 3 . 1 . 1 1 1 CYS HB2 H 1 2.741 0.206 . 2 . . . . A 1 CYS HB2 . 31170 1 4 . 1 . 1 1 1 CYS HB3 H 1 2.741 0.206 . 2 . . . . A 1 CYS HB3 . 31170 1 5 . 1 . 1 1 1 CYS CA C 13 49.459 0.000 . . . . . . A 1 CYS CA . 31170 1 6 . 1 . 1 1 1 CYS CB C 13 38.986 0.024 . . . . . . A 1 CYS CB . 31170 1 7 . 1 . 1 1 1 CYS N N 15 123.715 0.000 . . . . . . A 1 CYS N . 31170 1 8 . 1 . 1 2 2 PRO HA H 1 4.324 0.000 . . . . . . A 2 PRO HA . 31170 1 9 . 1 . 1 2 2 PRO HB2 H 1 1.816 0.209 . 2 . . . . A 2 PRO HB2 . 31170 1 10 . 1 . 1 2 2 PRO HB3 H 1 1.816 0.209 . 2 . . . . A 2 PRO HB3 . 31170 1 11 . 1 . 1 2 2 PRO HG2 H 1 1.204 0.344 . 2 . . . . A 2 PRO HG2 . 31170 1 12 . 1 . 1 2 2 PRO HG3 H 1 1.204 0.344 . 2 . . . . A 2 PRO HG3 . 31170 1 13 . 1 . 1 2 2 PRO HD2 H 1 2.850 0.409 . 2 . . . . A 2 PRO HD2 . 31170 1 14 . 1 . 1 2 2 PRO HD3 H 1 2.850 0.409 . 2 . . . . A 2 PRO HD3 . 31170 1 15 . 1 . 1 2 2 PRO CA C 13 60.928 0.000 . . . . . . A 2 PRO CA . 31170 1 16 . 1 . 1 2 2 PRO CB C 13 29.917 0.030 . . . . . . A 2 PRO CB . 31170 1 17 . 1 . 1 2 2 PRO CG C 13 20.955 0.032 . . . . . . A 2 PRO CG . 31170 1 18 . 1 . 1 2 2 PRO CD C 13 45.238 0.003 . . . . . . A 2 PRO CD . 31170 1 19 . 1 . 1 3 3 TRP HA H 1 4.275 0.000 . . . . . . A 3 TRP HA . 31170 1 20 . 1 . 1 3 3 TRP HB2 H 1 3.117 0.117 . 2 . . . . A 3 TRP HB2 . 31170 1 21 . 1 . 1 3 3 TRP HB3 H 1 3.117 0.117 . 2 . . . . A 3 TRP HB3 . 31170 1 22 . 1 . 1 3 3 TRP HD1 H 1 7.120 0.000 . . . . . . A 3 TRP HD1 . 31170 1 23 . 1 . 1 3 3 TRP HE1 H 1 10.821 0.000 . . . . . . A 3 TRP HE1 . 31170 1 24 . 1 . 1 3 3 TRP HE3 H 1 7.400 0.000 . . . . . . A 3 TRP HE3 . 31170 1 25 . 1 . 1 3 3 TRP HZ2 H 1 7.327 0.000 . . . . . . A 3 TRP HZ2 . 31170 1 26 . 1 . 1 3 3 TRP HZ3 H 1 6.959 0.000 . . . . . . A 3 TRP HZ3 . 31170 1 27 . 1 . 1 3 3 TRP HH2 H 1 7.047 0.000 . . . . . . A 3 TRP HH2 . 31170 1 28 . 1 . 1 3 3 TRP CA C 13 54.826 0.000 . . . . . . A 3 TRP CA . 31170 1 29 . 1 . 1 3 3 TRP CB C 13 26.136 0.004 . . . . . . A 3 TRP CB . 31170 1 30 . 1 . 1 3 3 TRP CD1 C 13 123.638 0.000 . . . . . . A 3 TRP CD1 . 31170 1 31 . 1 . 1 3 3 TRP CE3 C 13 117.723 0.000 . . . . . . A 3 TRP CE3 . 31170 1 32 . 1 . 1 3 3 TRP CZ2 C 13 111.442 0.000 . . . . . . A 3 TRP CZ2 . 31170 1 33 . 1 . 1 3 3 TRP CZ3 C 13 118.608 0.000 . . . . . . A 3 TRP CZ3 . 31170 1 34 . 1 . 1 3 3 TRP CH2 C 13 121.008 0.000 . . . . . . A 3 TRP CH2 . 31170 1 35 . 1 . 1 3 3 TRP NE1 N 15 131.579 0.000 . . . . . . A 3 TRP NE1 . 31170 1 36 . 1 . 1 4 4 ILE H H 1 7.817 0.000 . . . . . . A 4 ILE H . 31170 1 37 . 1 . 1 4 4 ILE HA H 1 4.373 0.000 . . . . . . A 4 ILE HA . 31170 1 38 . 1 . 1 4 4 ILE HB H 1 2.196 0.000 . . . . . . A 4 ILE HB . 31170 1 39 . 1 . 1 4 4 ILE HG12 H 1 1.326 0.195 . 2 . . . . A 4 ILE HG12 . 31170 1 40 . 1 . 1 4 4 ILE HG13 H 1 1.326 0.195 . 2 . . . . A 4 ILE HG13 . 31170 1 41 . 1 . 1 4 4 ILE HG21 H 1 0.686 0.000 . . . . . . A 4 ILE HG21 . 31170 1 42 . 1 . 1 4 4 ILE HG22 H 1 0.686 0.000 . . . . . . A 4 ILE HG22 . 31170 1 43 . 1 . 1 4 4 ILE HG23 H 1 0.686 0.000 . . . . . . A 4 ILE HG23 . 31170 1 44 . 1 . 1 4 4 ILE HD11 H 1 0.868 0.000 . . . . . . A 4 ILE HD11 . 31170 1 45 . 1 . 1 4 4 ILE HD12 H 1 0.868 0.000 . . . . . . A 4 ILE HD12 . 31170 1 46 . 1 . 1 4 4 ILE HD13 H 1 0.868 0.000 . . . . . . A 4 ILE HD13 . 31170 1 47 . 1 . 1 4 4 ILE CA C 13 55.558 0.000 . . . . . . A 4 ILE CA . 31170 1 48 . 1 . 1 4 4 ILE CB C 13 35.196 0.000 . . . . . . A 4 ILE CB . 31170 1 49 . 1 . 1 4 4 ILE CG1 C 13 24.283 0.002 . . . . . . A 4 ILE CG1 . 31170 1 50 . 1 . 1 4 4 ILE CG2 C 13 15.173 0.000 . . . . . . A 4 ILE CG2 . 31170 1 51 . 1 . 1 4 4 ILE CD1 C 13 10.376 0.000 . . . . . . A 4 ILE CD1 . 31170 1 52 . 1 . 1 4 4 ILE N N 15 117.504 0.000 . . . . . . A 4 ILE N . 31170 1 53 . 1 . 1 5 5 ILE HA H 1 3.606 0.000 . . . . . . A 5 ILE HA . 31170 1 54 . 1 . 1 5 5 ILE HB H 1 1.632 0.000 . . . . . . A 5 ILE HB . 31170 1 55 . 1 . 1 5 5 ILE HG12 H 1 1.138 0.069 . 2 . . . . A 5 ILE HG12 . 31170 1 56 . 1 . 1 5 5 ILE HG13 H 1 1.138 0.069 . 2 . . . . A 5 ILE HG13 . 31170 1 57 . 1 . 1 5 5 ILE HG21 H 1 0.517 0.000 . . . . . . A 5 ILE HG21 . 31170 1 58 . 1 . 1 5 5 ILE HG22 H 1 0.517 0.000 . . . . . . A 5 ILE HG22 . 31170 1 59 . 1 . 1 5 5 ILE HG23 H 1 0.517 0.000 . . . . . . A 5 ILE HG23 . 31170 1 60 . 1 . 1 5 5 ILE HD11 H 1 0.748 0.000 . . . . . . A 5 ILE HD11 . 31170 1 61 . 1 . 1 5 5 ILE HD12 H 1 0.748 0.000 . . . . . . A 5 ILE HD12 . 31170 1 62 . 1 . 1 5 5 ILE HD13 H 1 0.748 0.000 . . . . . . A 5 ILE HD13 . 31170 1 63 . 1 . 1 5 5 ILE CA C 13 60.906 0.000 . . . . . . A 5 ILE CA . 31170 1 64 . 1 . 1 5 5 ILE CB C 13 34.407 0.000 . . . . . . A 5 ILE CB . 31170 1 65 . 1 . 1 5 5 ILE CG1 C 13 25.452 0.009 . . . . . . A 5 ILE CG1 . 31170 1 66 . 1 . 1 5 5 ILE CG2 C 13 14.834 0.000 . . . . . . A 5 ILE CG2 . 31170 1 67 . 1 . 1 5 5 ILE CD1 C 13 10.933 0.000 . . . . . . A 5 ILE CD1 . 31170 1 68 . 1 . 1 6 6 TRP HA H 1 4.047 0.000 . . . . . . A 6 TRP HA . 31170 1 69 . 1 . 1 6 6 TRP HB2 H 1 3.120 0.016 . 2 . . . . A 6 TRP HB2 . 31170 1 70 . 1 . 1 6 6 TRP HB3 H 1 3.120 0.016 . 2 . . . . A 6 TRP HB3 . 31170 1 71 . 1 . 1 6 6 TRP HD1 H 1 7.141 0.000 . . . . . . A 6 TRP HD1 . 31170 1 72 . 1 . 1 6 6 TRP HE1 H 1 10.986 0.000 . . . . . . A 6 TRP HE1 . 31170 1 73 . 1 . 1 6 6 TRP HE3 H 1 7.375 0.000 . . . . . . A 6 TRP HE3 . 31170 1 74 . 1 . 1 6 6 TRP HZ2 H 1 7.324 0.000 . . . . . . A 6 TRP HZ2 . 31170 1 75 . 1 . 1 6 6 TRP HZ3 H 1 6.983 0.000 . . . . . . A 6 TRP HZ3 . 31170 1 76 . 1 . 1 6 6 TRP HH2 H 1 7.077 0.000 . . . . . . A 6 TRP HH2 . 31170 1 77 . 1 . 1 6 6 TRP CA C 13 57.821 0.000 . . . . . . A 6 TRP CA . 31170 1 78 . 1 . 1 6 6 TRP CB C 13 26.426 0.008 . . . . . . A 6 TRP CB . 31170 1 79 . 1 . 1 6 6 TRP CD1 C 13 123.379 0.000 . . . . . . A 6 TRP CD1 . 31170 1 80 . 1 . 1 6 6 TRP CE3 C 13 117.488 0.000 . . . . . . A 6 TRP CE3 . 31170 1 81 . 1 . 1 6 6 TRP CZ2 C 13 111.192 0.000 . . . . . . A 6 TRP CZ2 . 31170 1 82 . 1 . 1 6 6 TRP CZ3 C 13 118.871 0.000 . . . . . . A 6 TRP CZ3 . 31170 1 83 . 1 . 1 6 6 TRP CH2 C 13 121.243 0.000 . . . . . . A 6 TRP CH2 . 31170 1 84 . 1 . 1 6 6 TRP NE1 N 15 132.704 0.000 . . . . . . A 6 TRP NE1 . 31170 1 85 . 1 . 1 7 7 CYS H H 1 8.336 0.000 . . . . . . A 7 CYS H . 31170 1 86 . 1 . 1 7 7 CYS HA H 1 4.332 0.000 . . . . . . A 7 CYS HA . 31170 1 87 . 1 . 1 7 7 CYS HB2 H 1 3.337 0.237 . 2 . . . . A 7 CYS HB2 . 31170 1 88 . 1 . 1 7 7 CYS HB3 H 1 3.337 0.237 . 2 . . . . A 7 CYS HB3 . 31170 1 89 . 1 . 1 7 7 CYS CA C 13 55.305 0.000 . . . . . . A 7 CYS CA . 31170 1 90 . 1 . 1 7 7 CYS CB C 13 43.917 0.024 . . . . . . A 7 CYS CB . 31170 1 91 . 1 . 1 7 7 CYS N N 15 125.142 0.000 . . . . . . A 7 CYS N . 31170 1 92 . 1 . 1 8 8 CYS HA H 1 4.500 0.000 . . . . . . A 8 CYS HA . 31170 1 93 . 1 . 1 8 8 CYS HB2 H 1 3.020 0.198 . 2 . . . . A 8 CYS HB2 . 31170 1 94 . 1 . 1 8 8 CYS HB3 H 1 3.020 0.198 . 2 . . . . A 8 CYS HB3 . 31170 1 95 . 1 . 1 8 8 CYS CA C 13 49.915 0.000 . . . . . . A 8 CYS CA . 31170 1 96 . 1 . 1 8 8 CYS CB C 13 38.817 0.013 . . . . . . A 8 CYS CB . 31170 1 97 . 1 . 1 9 9 LEU H H 1 7.563 0.000 . . . . . . A 9 LEU H . 31170 1 98 . 1 . 1 9 9 LEU HA H 1 4.146 0.000 . . . . . . A 9 LEU HA . 31170 1 99 . 1 . 1 9 9 LEU HB2 H 1 1.525 0.031 . 2 . . . . A 9 LEU HB2 . 31170 1 100 . 1 . 1 9 9 LEU HB3 H 1 1.525 0.031 . 2 . . . . A 9 LEU HB3 . 31170 1 101 . 1 . 1 9 9 LEU HG H 1 1.666 0.000 . . . . . . A 9 LEU HG . 31170 1 102 . 1 . 1 9 9 LEU HD11 H 1 0.820 0.026 . 2 . . . . A 9 LEU HD11 . 31170 1 103 . 1 . 1 9 9 LEU HD12 H 1 0.820 0.026 . 2 . . . . A 9 LEU HD12 . 31170 1 104 . 1 . 1 9 9 LEU HD13 H 1 0.820 0.026 . 2 . . . . A 9 LEU HD13 . 31170 1 105 . 1 . 1 9 9 LEU HD21 H 1 0.820 0.026 . 2 . . . . A 9 LEU HD21 . 31170 1 106 . 1 . 1 9 9 LEU HD22 H 1 0.820 0.026 . 2 . . . . A 9 LEU HD22 . 31170 1 107 . 1 . 1 9 9 LEU HD23 H 1 0.820 0.026 . 2 . . . . A 9 LEU HD23 . 31170 1 108 . 1 . 1 9 9 LEU CA C 13 50.426 0.000 . . . . . . A 9 LEU CA . 31170 1 109 . 1 . 1 9 9 LEU CB C 13 39.588 0.039 . . . . . . A 9 LEU CB . 31170 1 110 . 1 . 1 9 9 LEU CG C 13 24.063 0.000 . . . . . . A 9 LEU CG . 31170 1 111 . 1 . 1 9 9 LEU CD1 C 13 21.974 0.917 . . . . . . A 9 LEU CD1 . 31170 1 112 . 1 . 1 9 9 LEU N N 15 117.624 0.000 . . . . . . A 9 LEU N . 31170 1 113 . 1 . 1 10 10 SER H H 1 8.210 0.000 . . . . . . A 10 SER H . 31170 1 114 . 1 . 1 10 10 SER HA H 1 4.095 0.000 . . . . . . A 10 SER HA . 31170 1 115 . 1 . 1 10 10 SER HB2 H 1 3.868 0.000 . 2 . . . . A 10 SER HB2 . 31170 1 116 . 1 . 1 10 10 SER HB3 H 1 3.868 0.000 . 2 . . . . A 10 SER HB3 . 31170 1 117 . 1 . 1 10 10 SER CA C 13 53.800 0.000 . . . . . . A 10 SER CA . 31170 1 118 . 1 . 1 10 10 SER CB C 13 60.428 0.000 . . . . . . A 10 SER CB . 31170 1 119 . 1 . 1 10 10 SER N N 15 124.923 0.000 . . . . . . A 10 SER N . 31170 1 120 . 1 . 1 11 11 CYS H H 1 8.815 0.000 . . . . . . A 11 CYS H . 31170 1 121 . 1 . 1 11 11 CYS HA H 1 4.867 0.000 . . . . . . A 11 CYS HA . 31170 1 122 . 1 . 1 11 11 CYS HB2 H 1 3.429 0.108 . 2 . . . . A 11 CYS HB2 . 31170 1 123 . 1 . 1 11 11 CYS HB3 H 1 3.429 0.108 . 2 . . . . A 11 CYS HB3 . 31170 1 124 . 1 . 1 11 11 CYS CA C 13 52.964 0.000 . . . . . . A 11 CYS CA . 31170 1 125 . 1 . 1 11 11 CYS CB C 13 43.765 0.012 . . . . . . A 11 CYS CB . 31170 1 126 . 1 . 1 11 11 CYS N N 15 116.112 0.000 . . . . . . A 11 CYS N . 31170 1 stop_ save_