data_36322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36322 _Entry.Title ; Solution structure of avenatide aV1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-10 _Entry.Accession_date 2020-08-24 _Entry.Last_release_date 2020-08-24 _Entry.Original_release_date 2020-08-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36322 stop_ 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 S. Tay S. V. . . 36322 2 K. Wong K. H. . . 36322 3 J. Huang J. Y. . . 36322 4 J. Fan J. S. . . 36322 5 D. Yang D. W. . . 36322 6 J. Tam J. P. . . 36322 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 36322 'cysteine-rich peptide' . 36322 'hevein-like peptide' . 36322 plant . 36322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 171 36322 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 . . 2025-10-22 . original BMRB . 36322 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36239 'Identification and Characterization of a carboxypeptidase inhibitor from Lycium barbarum' 36322 PDB 6M5C 'BMRB Entry Tracking System' 36322 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36322 _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 ; Solution structure of avenatide aV1 ; _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 J. Fan J. S. . . 36322 1 2 S. Tay S. V. . . 36322 1 3 K. Wong K. H. . . 36322 1 4 J. Huang J. Y. . . 36322 1 5 J. Tam J. P. . . 36322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36322 _Assembly.ID 1 _Assembly.Name 'avenatide aV1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 3741.114 _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 entity_1 1 $entity_1 A A yes . . . . . . 36322 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 sing . 1 entity_1 1 CYS 2 2 SG . 1 entity_1 1 CYS 14 14 SG . . A 2 CYS SG . . A 14 CYS SG 36322 1 2 disulfide sing . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 20 20 SG . . A 8 CYS SG . . A 20 CYS SG 36322 1 3 disulfide sing . 1 entity_1 1 CYS 13 13 SG . 1 entity_1 1 CYS 27 27 SG . . A 13 CYS SG . . A 27 CYS SG 36322 1 4 disulfide sing . 1 entity_1 1 CYS 31 31 SG . 1 entity_1 1 CYS 36 36 SG . . A 31 CYS SG . . A 36 CYS SG 36322 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 2 2 HG A 2 CYS HG 36322 1 2 . 1 . CYS 14 14 HG A 14 CYS HG 36322 1 3 . 1 . CYS 8 8 HG A 8 CYS HG 36322 1 4 . 1 . CYS 20 20 HG A 20 CYS HG 36322 1 5 . 1 . CYS 13 13 HG A 13 CYS HG 36322 1 6 . 1 . CYS 27 27 HG A 27 CYS HG 36322 1 7 . 1 . CYS 31 31 HG A 31 CYS HG 36322 1 8 . 1 . CYS 36 36 HG A 36 CYS HG 36322 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 ALA 1 . A 1 ALA . start . . 36322 1 . 1 1 10 GLY 10 . A 10 GLY . middle no . 36322 1 . 1 1 11 ASN 11 . A 11 ASN . middle . . 36322 1 . 1 1 12 GLN 12 . A 12 GLN . middle . . 36322 1 . 1 1 13 CYS 13 . A 13 CYS . middle . . 36322 1 . 1 1 14 CYS 14 . A 14 CYS . middle . . 36322 1 . 1 1 15 SER 15 . A 15 SER . middle . . 36322 1 . 1 1 16 LYS 16 . A 16 LYS . middle . . 36322 1 . 1 1 17 TRP 17 . A 17 TRP . middle . . 36322 1 . 1 1 18 GLY 18 . A 18 GLY . middle no . 36322 1 . 1 1 19 TYR 19 . A 19 TYR . middle . . 36322 1 . 1 1 2 CYS 2 . A 2 CYS . middle . . 36322 1 . 1 1 20 CYS 20 . A 20 CYS . middle . . 36322 1 . 1 1 21 GLY 21 . A 21 GLY . middle no . 36322 1 . 1 1 22 LEU 22 . A 22 LEU . middle . . 36322 1 . 1 1 23 GLY 23 . A 23 GLY . middle no . 36322 1 . 1 1 24 GLY 24 . A 24 GLY . middle no . 36322 1 . 1 1 25 ASP 25 . A 25 ASP . middle . . 36322 1 . 1 1 26 TYR 26 . A 26 TYR . middle . . 36322 1 . 1 1 27 CYS 27 . A 27 CYS . middle . . 36322 1 . 1 1 28 GLY 28 . A 28 GLY . middle no . 36322 1 . 1 1 29 SER 29 . A 29 SER . middle . . 36322 1 . 1 1 3 SER 3 . A 3 SER . middle . . 36322 1 . 1 1 30 GLY 30 . A 30 GLY . middle no . 36322 1 . 1 1 31 CYS 31 . A 31 CYS . middle . . 36322 1 . 1 1 32 GLN 32 . A 32 GLN . middle . . 36322 1 . 1 1 33 SER 33 . A 33 SER . middle . . 36322 1 . 1 1 34 GLY 34 . A 34 GLY . middle no . 36322 1 . 1 1 35 PRO 35 . A 35 PRO . middle no . 36322 1 . 1 1 36 CYS 36 . A 36 CYS . middle . . 36322 1 . 1 1 37 THR 37 . A 37 THR . middle . . 36322 1 . 1 1 38 GLY 38 . A 38 GLY . middle no . 36322 1 . 1 1 39 ALA 39 . A 39 ALA . end . . 36322 1 . 1 1 4 SER 4 . A 4 SER . middle . . 36322 1 . 1 1 5 SER 5 . A 5 SER . middle . . 36322 1 . 1 1 6 SER 6 . A 6 SER . middle . . 36322 1 . 1 1 7 PRO 7 . A 7 PRO . middle no . 36322 1 . 1 1 8 CYS 8 . A 8 CYS . middle . . 36322 1 . 1 1 9 PRO 9 . A 9 PRO . middle no . 36322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36322 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'avenatide aV1' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; ACSSSSPCPGNQCCSKWGYC GLGGDYCGSGCQSGPCTGA ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3741.114 _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 1 ALA . 36322 1 2 2 CYS . 36322 1 3 3 SER . 36322 1 4 4 SER . 36322 1 5 5 SER . 36322 1 6 6 SER . 36322 1 7 7 PRO . 36322 1 8 8 CYS . 36322 1 9 9 PRO . 36322 1 10 10 GLY . 36322 1 11 11 ASN . 36322 1 12 12 GLN . 36322 1 13 13 CYS . 36322 1 14 14 CYS . 36322 1 15 15 SER . 36322 1 16 16 LYS . 36322 1 17 17 TRP . 36322 1 18 18 GLY . 36322 1 19 19 TYR . 36322 1 20 20 CYS . 36322 1 21 21 GLY . 36322 1 22 22 LEU . 36322 1 23 23 GLY . 36322 1 24 24 GLY . 36322 1 25 25 ASP . 36322 1 26 26 TYR . 36322 1 27 27 CYS . 36322 1 28 28 GLY . 36322 1 29 29 SER . 36322 1 30 30 GLY . 36322 1 31 31 CYS . 36322 1 32 32 GLN . 36322 1 33 33 SER . 36322 1 34 34 GLY . 36322 1 35 35 PRO . 36322 1 36 36 CYS . 36322 1 37 37 THR . 36322 1 38 38 GLY . 36322 1 39 39 ALA . 36322 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 . ALA 1 1 36322 1 . CYS 2 2 36322 1 . SER 3 3 36322 1 . SER 4 4 36322 1 . SER 5 5 36322 1 . SER 6 6 36322 1 . PRO 7 7 36322 1 . CYS 8 8 36322 1 . PRO 9 9 36322 1 . GLY 10 10 36322 1 . ASN 11 11 36322 1 . GLN 12 12 36322 1 . CYS 13 13 36322 1 . CYS 14 14 36322 1 . SER 15 15 36322 1 . LYS 16 16 36322 1 . TRP 17 17 36322 1 . GLY 18 18 36322 1 . TYR 19 19 36322 1 . CYS 20 20 36322 1 . GLY 21 21 36322 1 . LEU 22 22 36322 1 . GLY 23 23 36322 1 . GLY 24 24 36322 1 . ASP 25 25 36322 1 . TYR 26 26 36322 1 . CYS 27 27 36322 1 . GLY 28 28 36322 1 . SER 29 29 36322 1 . GLY 30 30 36322 1 . CYS 31 31 36322 1 . GLN 32 32 36322 1 . SER 33 33 36322 1 . GLY 34 34 36322 1 . PRO 35 35 36322 1 . CYS 36 36 36322 1 . THR 37 37 36322 1 . GLY 38 38 36322 1 . ALA 39 39 36322 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 36322 _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 . 4498 organism . 'Avena sativa' 'cultivated oat' . . Eukaryota Viridiplantae Avena sativa . . . . . . . . . . . . . 36322 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 36322 _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' unidentified . . . . . . . . . . . . . . . 36322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36322 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM avenatide aV1, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'avenatide aV1' 'natural abundance' 1 $assembly 1 $entity_1 . protein 1.0 . . mM 0.1 . . . 36322 1 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36322 1 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36322 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 36322 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details condition_1 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 . mM 36322 1 pH 3.5 0.1 pH 36322 1 pressure 1 . atm 36322 1 temperature 298 0.1 K 36322 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36322 _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' . . 36322 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36322 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36322 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36322 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36322 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36322 _Software.ID 3 _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 . . 36322 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36322 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36322 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36322 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36322 4 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 36322 _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 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36322 _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 . 800 . . . 36322 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36322 _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 NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36322 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36322 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36322 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36322 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 36322 _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 $chemical_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 NOESY' 1 $sample_1 isotropic 36322 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36322 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 ALA HA H 1 4.252 0.00 . 1 . . . . A 1 ALA HA . 36322 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.563 0.00 . 1 . . . . A 1 ALA HB1 . 36322 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.563 0.00 . 1 . . . . A 1 ALA HB2 . 36322 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.563 0.00 . 1 . . . . A 1 ALA HB3 . 36322 1 5 . 1 . 1 2 2 CYS H H 1 7.981 0.00 . 1 . . . . A 2 CYS H . 36322 1 6 . 1 . 1 2 2 CYS HA H 1 5.116 0.00 . 1 . . . . A 2 CYS HA . 36322 1 7 . 1 . 1 2 2 CYS HB2 H 1 2.869 0.00 . 2 . . . . A 2 CYS HB2 . 36322 1 8 . 1 . 1 2 2 CYS HB3 H 1 3.318 0.00 . 2 . . . . A 2 CYS HB3 . 36322 1 9 . 1 . 1 3 3 SER H H 1 8.429 0.00 . 1 . . . . A 3 SER H . 36322 1 10 . 1 . 1 3 3 SER HA H 1 4.303 0.00 . 1 . . . . A 3 SER HA . 36322 1 11 . 1 . 1 3 3 SER HB2 H 1 3.966 0.00 . 2 . . . . A 3 SER HB2 . 36322 1 12 . 1 . 1 3 3 SER HB3 H 1 4.178 0.02 . 2 . . . . A 3 SER HB3 . 36322 1 13 . 1 . 1 4 4 SER H H 1 8.909 0.00 . 1 . . . . A 4 SER H . 36322 1 14 . 1 . 1 4 4 SER HA H 1 4.210 0.00 . 1 . . . . A 4 SER HA . 36322 1 15 . 1 . 1 4 4 SER HB2 H 1 4.056 0.00 . 2 . . . . A 4 SER HB2 . 36322 1 16 . 1 . 1 5 5 SER H H 1 7.973 0.00 . 1 . . . . A 5 SER H . 36322 1 17 . 1 . 1 5 5 SER HA H 1 4.585 0.00 . 1 . . . . A 5 SER HA . 36322 1 18 . 1 . 1 5 5 SER HB2 H 1 3.766 0.00 . 2 . . . . A 5 SER HB2 . 36322 1 19 . 1 . 1 5 5 SER HB3 H 1 3.932 0.00 . 2 . . . . A 5 SER HB3 . 36322 1 20 . 1 . 1 6 6 SER H H 1 7.144 0.00 . 1 . . . . A 6 SER H . 36322 1 21 . 1 . 1 6 6 SER HA H 1 4.871 0.00 . 1 . . . . A 6 SER HA . 36322 1 22 . 1 . 1 6 6 SER HB2 H 1 3.561 0.00 . 2 . . . . A 6 SER HB2 . 36322 1 23 . 1 . 1 6 6 SER HB3 H 1 3.932 0.00 . 2 . . . . A 6 SER HB3 . 36322 1 24 . 1 . 1 7 7 PRO HA H 1 4.541 0.00 . 1 . . . . A 7 PRO HA . 36322 1 25 . 1 . 1 7 7 PRO HB2 H 1 2.012 0.00 . 2 . . . . A 7 PRO HB2 . 36322 1 26 . 1 . 1 7 7 PRO HG2 H 1 2.328 0.00 . 2 . . . . A 7 PRO HG2 . 36322 1 27 . 1 . 1 7 7 PRO HD2 H 1 3.648 0.00 . 2 . . . . A 7 PRO HD2 . 36322 1 28 . 1 . 1 7 7 PRO HD3 H 1 3.401 0.00 . 2 . . . . A 7 PRO HD3 . 36322 1 29 . 1 . 1 8 8 CYS H H 1 8.877 0.00 . 1 . . . . A 8 CYS H . 36322 1 30 . 1 . 1 8 8 CYS HA H 1 4.589 0.00 . 1 . . . . A 8 CYS HA . 36322 1 31 . 1 . 1 8 8 CYS HB2 H 1 2.638 0.00 . 2 . . . . A 8 CYS HB2 . 36322 1 32 . 1 . 1 8 8 CYS HB3 H 1 3.005 0.00 . 2 . . . . A 8 CYS HB3 . 36322 1 33 . 1 . 1 9 9 PRO HA H 1 4.535 0.00 . 1 . . . . A 9 PRO HA . 36322 1 34 . 1 . 1 9 9 PRO HB2 H 1 1.866 0.00 . 2 . . . . A 9 PRO HB2 . 36322 1 35 . 1 . 1 9 9 PRO HG2 H 1 2.267 0.00 . 2 . . . . A 9 PRO HG2 . 36322 1 36 . 1 . 1 9 9 PRO HD2 H 1 3.650 0.00 . 2 . . . . A 9 PRO HD2 . 36322 1 37 . 1 . 1 9 9 PRO HD3 H 1 3.818 0.00 . 2 . . . . A 9 PRO HD3 . 36322 1 38 . 1 . 1 10 10 GLY H H 1 8.525 0.00 . 1 . . . . A 10 GLY H . 36322 1 39 . 1 . 1 10 10 GLY HA2 H 1 3.735 0.00 . 2 . . . . A 10 GLY HA2 . 36322 1 40 . 1 . 1 11 11 ASN H H 1 8.616 0.00 . 1 . . . . A 11 ASN H . 36322 1 41 . 1 . 1 11 11 ASN HA H 1 4.562 0.00 . 1 . . . . A 11 ASN HA . 36322 1 42 . 1 . 1 11 11 ASN HB2 H 1 2.607 0.00 . 2 . . . . A 11 ASN HB2 . 36322 1 43 . 1 . 1 11 11 ASN HB3 H 1 2.991 0.00 . 2 . . . . A 11 ASN HB3 . 36322 1 44 . 1 . 1 11 11 ASN HD21 H 1 7.481 0.00 . 2 . . . . A 11 ASN HD21 . 36322 1 45 . 1 . 1 11 11 ASN HD22 H 1 6.809 0.00 . 2 . . . . A 11 ASN HD22 . 36322 1 46 . 1 . 1 12 12 GLN H H 1 6.892 0.00 . 1 . . . . A 12 GLN H . 36322 1 47 . 1 . 1 12 12 GLN HA H 1 4.210 0.00 . 1 . . . . A 12 GLN HA . 36322 1 48 . 1 . 1 12 12 GLN HB2 H 1 1.869 0.00 . 2 . . . . A 12 GLN HB2 . 36322 1 49 . 1 . 1 12 12 GLN HB3 H 1 1.947 0.00 . 2 . . . . A 12 GLN HB3 . 36322 1 50 . 1 . 1 12 12 GLN HG2 H 1 2.519 0.00 . 2 . . . . A 12 GLN HG2 . 36322 1 51 . 1 . 1 13 13 CYS H H 1 8.725 0.00 . 1 . . . . A 13 CYS H . 36322 1 52 . 1 . 1 13 13 CYS HA H 1 4.723 0.00 . 1 . . . . A 13 CYS HA . 36322 1 53 . 1 . 1 13 13 CYS HB2 H 1 2.784 0.00 . 2 . . . . A 13 CYS HB2 . 36322 1 54 . 1 . 1 13 13 CYS HB3 H 1 3.840 0.00 . 2 . . . . A 13 CYS HB3 . 36322 1 55 . 1 . 1 14 14 CYS H H 1 7.925 0.00 . 1 . . . . A 14 CYS H . 36322 1 56 . 1 . 1 14 14 CYS HA H 1 5.198 0.00 . 1 . . . . A 14 CYS HA . 36322 1 57 . 1 . 1 14 14 CYS HB2 H 1 2.744 0.00 . 2 . . . . A 14 CYS HB2 . 36322 1 58 . 1 . 1 14 14 CYS HB3 H 1 3.036 0.00 . 2 . . . . A 14 CYS HB3 . 36322 1 59 . 1 . 1 15 15 SER H H 1 9.874 0.00 . 1 . . . . A 15 SER H . 36322 1 60 . 1 . 1 15 15 SER HA H 1 4.909 0.00 . 1 . . . . A 15 SER HA . 36322 1 61 . 1 . 1 15 15 SER HB2 H 1 4.317 0.00 . 2 . . . . A 15 SER HB2 . 36322 1 62 . 1 . 1 15 15 SER HB3 H 1 4.363 0.00 . 2 . . . . A 15 SER HB3 . 36322 1 63 . 1 . 1 15 15 SER HG H 1 6.302 0.00 . 1 . . . . A 15 SER HG . 36322 1 64 . 1 . 1 16 16 LYS H H 1 8.844 0.00 . 1 . . . . A 16 LYS H . 36322 1 65 . 1 . 1 16 16 LYS HA H 1 3.815 0.00 . 1 . . . . A 16 LYS HA . 36322 1 66 . 1 . 1 16 16 LYS HB2 H 1 1.083 0.00 . 2 . . . . A 16 LYS HB2 . 36322 1 67 . 1 . 1 16 16 LYS HB3 H 1 1.549 0.00 . 2 . . . . A 16 LYS HB3 . 36322 1 68 . 1 . 1 16 16 LYS HG2 H 1 0.533 0.00 . 2 . . . . A 16 LYS HG2 . 36322 1 69 . 1 . 1 16 16 LYS HG3 H 1 0.263 0.16 . 2 . . . . A 16 LYS HG3 . 36322 1 70 . 1 . 1 17 17 TRP H H 1 7.203 0.00 . 1 . . . . A 17 TRP H . 36322 1 71 . 1 . 1 17 17 TRP HA H 1 4.816 0.00 . 1 . . . . A 17 TRP HA . 36322 1 72 . 1 . 1 17 17 TRP HB2 H 1 2.967 0.00 . 2 . . . . A 17 TRP HB2 . 36322 1 73 . 1 . 1 17 17 TRP HB3 H 1 3.727 0.00 . 2 . . . . A 17 TRP HB3 . 36322 1 74 . 1 . 1 17 17 TRP HD1 H 1 7.300 0.00 . 1 . . . . A 17 TRP HD1 . 36322 1 75 . 1 . 1 17 17 TRP HE1 H 1 10.177 0.00 . 1 . . . . A 17 TRP HE1 . 36322 1 76 . 1 . 1 17 17 TRP HE3 H 1 7.723 0.00 . 1 . . . . A 17 TRP HE3 . 36322 1 77 . 1 . 1 17 17 TRP HZ2 H 1 7.468 0.00 . 1 . . . . A 17 TRP HZ2 . 36322 1 78 . 1 . 1 17 17 TRP HZ3 H 1 7.162 0.00 . 1 . . . . A 17 TRP HZ3 . 36322 1 79 . 1 . 1 17 17 TRP HH2 H 1 7.211 0.00 . 1 . . . . A 17 TRP HH2 . 36322 1 80 . 1 . 1 18 18 GLY H H 1 8.098 0.00 . 1 . . . . A 18 GLY H . 36322 1 81 . 1 . 1 18 18 GLY HA2 H 1 3.643 0.00 . 2 . . . . A 18 GLY HA2 . 36322 1 82 . 1 . 1 18 18 GLY HA3 H 1 4.063 0.00 . 2 . . . . A 18 GLY HA3 . 36322 1 83 . 1 . 1 19 19 TYR H H 1 7.458 0.00 . 1 . . . . A 19 TYR H . 36322 1 84 . 1 . 1 19 19 TYR HA H 1 4.977 0.00 . 1 . . . . A 19 TYR HA . 36322 1 85 . 1 . 1 19 19 TYR HB2 H 1 2.956 0.00 . 2 . . . . A 19 TYR HB2 . 36322 1 86 . 1 . 1 19 19 TYR HB3 H 1 3.454 0.00 . 2 . . . . A 19 TYR HB3 . 36322 1 87 . 1 . 1 19 19 TYR HD1 H 1 7.110 0.00 . 3 . . . . A 19 TYR HD1 . 36322 1 88 . 1 . 1 19 19 TYR HE1 H 1 6.841 0.00 . 3 . . . . A 19 TYR HE1 . 36322 1 89 . 1 . 1 20 20 CYS H H 1 8.824 0.00 . 1 . . . . A 20 CYS H . 36322 1 90 . 1 . 1 20 20 CYS HA H 1 5.710 0.00 . 1 . . . . A 20 CYS HA . 36322 1 91 . 1 . 1 20 20 CYS HB2 H 1 2.838 0.00 . 2 . . . . A 20 CYS HB2 . 36322 1 92 . 1 . 1 20 20 CYS HB3 H 1 3.085 0.00 . 2 . . . . A 20 CYS HB3 . 36322 1 93 . 1 . 1 21 21 GLY H H 1 8.814 0.00 . 1 . . . . A 21 GLY H . 36322 1 94 . 1 . 1 21 21 GLY HA2 H 1 1.983 0.00 . 2 . . . . A 21 GLY HA2 . 36322 1 95 . 1 . 1 21 21 GLY HA3 H 1 3.445 0.00 . 2 . . . . A 21 GLY HA3 . 36322 1 96 . 1 . 1 22 22 LEU H H 1 7.943 0.00 . 1 . . . . A 22 LEU H . 36322 1 97 . 1 . 1 22 22 LEU HA H 1 4.964 0.00 . 1 . . . . A 22 LEU HA . 36322 1 98 . 1 . 1 22 22 LEU HB3 H 1 1.569 0.00 . 2 . . . . A 22 LEU HB3 . 36322 1 99 . 1 . 1 22 22 LEU HG H 1 1.446 0.00 . 1 . . . . A 22 LEU HG . 36322 1 100 . 1 . 1 22 22 LEU HD11 H 1 0.909 0.00 . 2 . . . . A 22 LEU HD11 . 36322 1 101 . 1 . 1 22 22 LEU HD12 H 1 0.909 0.00 . 2 . . . . A 22 LEU HD12 . 36322 1 102 . 1 . 1 22 22 LEU HD13 H 1 0.909 0.00 . 2 . . . . A 22 LEU HD13 . 36322 1 103 . 1 . 1 22 22 LEU HD21 H 1 1.036 0.00 . 2 . . . . A 22 LEU HD21 . 36322 1 104 . 1 . 1 22 22 LEU HD22 H 1 1.036 0.00 . 2 . . . . A 22 LEU HD22 . 36322 1 105 . 1 . 1 22 22 LEU HD23 H 1 1.036 0.00 . 2 . . . . A 22 LEU HD23 . 36322 1 106 . 1 . 1 23 23 GLY H H 1 7.994 0.00 . 1 . . . . A 23 GLY H . 36322 1 107 . 1 . 1 23 23 GLY HA2 H 1 3.876 0.00 . 2 . . . . A 23 GLY HA2 . 36322 1 108 . 1 . 1 23 23 GLY HA3 H 1 4.554 0.00 . 2 . . . . A 23 GLY HA3 . 36322 1 109 . 1 . 1 24 24 GLY H H 1 8.802 0.00 . 1 . . . . A 24 GLY H . 36322 1 110 . 1 . 1 24 24 GLY HA2 H 1 3.814 0.00 . 2 . . . . A 24 GLY HA2 . 36322 1 111 . 1 . 1 24 24 GLY HA3 H 1 3.999 0.00 . 2 . . . . A 24 GLY HA3 . 36322 1 112 . 1 . 1 25 25 ASP H H 1 8.953 0.00 . 1 . . . . A 25 ASP H . 36322 1 113 . 1 . 1 25 25 ASP HA H 1 4.485 0.00 . 1 . . . . A 25 ASP HA . 36322 1 114 . 1 . 1 25 25 ASP HB2 H 1 2.483 0.00 . 2 . . . . A 25 ASP HB2 . 36322 1 115 . 1 . 1 26 26 TYR H H 1 7.669 0.00 . 1 . . . . A 26 TYR H . 36322 1 116 . 1 . 1 26 26 TYR HA H 1 4.068 0.00 . 1 . . . . A 26 TYR HA . 36322 1 117 . 1 . 1 26 26 TYR HB2 H 1 2.563 0.00 . 2 . . . . A 26 TYR HB2 . 36322 1 118 . 1 . 1 26 26 TYR HB3 H 1 2.837 0.00 . 2 . . . . A 26 TYR HB3 . 36322 1 119 . 1 . 1 26 26 TYR HD1 H 1 7.105 0.00 . 3 . . . . A 26 TYR HD1 . 36322 1 120 . 1 . 1 26 26 TYR HE1 H 1 6.741 0.00 . 3 . . . . A 26 TYR HE1 . 36322 1 121 . 1 . 1 27 27 CYS H H 1 8.269 0.00 . 1 . . . . A 27 CYS H . 36322 1 122 . 1 . 1 27 27 CYS HA H 1 5.139 0.00 . 1 . . . . A 27 CYS HA . 36322 1 123 . 1 . 1 27 27 CYS HB2 H 1 2.766 0.00 . 2 . . . . A 27 CYS HB2 . 36322 1 124 . 1 . 1 27 27 CYS HB3 H 1 3.576 0.00 . 2 . . . . A 27 CYS HB3 . 36322 1 125 . 1 . 1 28 28 GLY H H 1 7.518 0.00 . 1 . . . . A 28 GLY H . 36322 1 126 . 1 . 1 28 28 GLY HA2 H 1 3.827 0.00 . 2 . . . . A 28 GLY HA2 . 36322 1 127 . 1 . 1 28 28 GLY HA3 H 1 4.310 0.00 . 2 . . . . A 28 GLY HA3 . 36322 1 128 . 1 . 1 29 29 SER H H 1 8.483 0.00 . 1 . . . . A 29 SER H . 36322 1 129 . 1 . 1 29 29 SER HA H 1 4.079 0.00 . 1 . . . . A 29 SER HA . 36322 1 130 . 1 . 1 29 29 SER HB2 H 1 3.758 0.00 . 1 . . . . A 29 SER HB2 . 36322 1 131 . 1 . 1 29 29 SER HB3 H 1 3.809 0.00 . 1 . . . . A 29 SER HB3 . 36322 1 132 . 1 . 1 30 30 GLY H H 1 9.095 0.00 . 1 . . . . A 30 GLY H . 36322 1 133 . 1 . 1 30 30 GLY HA2 H 1 3.565 0.00 . 2 . . . . A 30 GLY HA2 . 36322 1 134 . 1 . 1 30 30 GLY HA3 H 1 3.954 0.00 . 2 . . . . A 30 GLY HA3 . 36322 1 135 . 1 . 1 31 31 CYS H H 1 7.916 0.00 . 1 . . . . A 31 CYS H . 36322 1 136 . 1 . 1 31 31 CYS HA H 1 4.512 0.00 . 1 . . . . A 31 CYS HA . 36322 1 137 . 1 . 1 32 32 GLN H H 1 9.646 0.00 . 1 . . . . A 32 GLN H . 36322 1 138 . 1 . 1 32 32 GLN HA H 1 4.480 0.00 . 1 . . . . A 32 GLN HA . 36322 1 139 . 1 . 1 32 32 GLN HB2 H 1 1.467 0.01 . 2 . . . . A 32 GLN HB2 . 36322 1 140 . 1 . 1 32 32 GLN HB3 H 1 2.093 0.00 . 2 . . . . A 32 GLN HB3 . 36322 1 141 . 1 . 1 32 32 GLN HG2 H 1 2.175 0.00 . 2 . . . . A 32 GLN HG2 . 36322 1 142 . 1 . 1 32 32 GLN HG3 H 1 2.090 0.00 . 2 . . . . A 32 GLN HG3 . 36322 1 143 . 1 . 1 32 32 GLN HE21 H 1 7.559 0.00 . 2 . . . . A 32 GLN HE21 . 36322 1 144 . 1 . 1 32 32 GLN HE22 H 1 7.065 0.00 . 2 . . . . A 32 GLN HE22 . 36322 1 145 . 1 . 1 33 33 SER H H 1 7.533 0.00 . 1 . . . . A 33 SER H . 36322 1 146 . 1 . 1 33 33 SER HA H 1 4.558 0.00 . 1 . . . . A 33 SER HA . 36322 1 147 . 1 . 1 33 33 SER HB2 H 1 3.990 0.00 . 1 . . . . A 33 SER HB2 . 36322 1 148 . 1 . 1 34 34 GLY H H 1 8.691 0.00 . 1 . . . . A 34 GLY H . 36322 1 149 . 1 . 1 34 34 GLY HA2 H 1 3.715 0.00 . 2 . . . . A 34 GLY HA2 . 36322 1 150 . 1 . 1 34 34 GLY HA3 H 1 4.550 0.00 . 2 . . . . A 34 GLY HA3 . 36322 1 151 . 1 . 1 35 35 PRO HA H 1 4.791 0.00 . 1 . . . . A 35 PRO HA . 36322 1 152 . 1 . 1 35 35 PRO HB2 H 1 1.779 0.00 . 2 . . . . A 35 PRO HB2 . 36322 1 153 . 1 . 1 35 35 PRO HG2 H 1 2.244 0.00 . 2 . . . . A 35 PRO HG2 . 36322 1 154 . 1 . 1 35 35 PRO HD2 H 1 3.151 0.00 . 2 . . . . A 35 PRO HD2 . 36322 1 155 . 1 . 1 36 36 CYS H H 1 8.734 0.00 . 1 . . . . A 36 CYS H . 36322 1 156 . 1 . 1 36 36 CYS HA H 1 4.864 0.00 . 1 . . . . A 36 CYS HA . 36322 1 157 . 1 . 1 36 36 CYS HB2 H 1 2.530 0.00 . 2 . . . . A 36 CYS HB2 . 36322 1 158 . 1 . 1 36 36 CYS HB3 H 1 3.551 0.00 . 2 . . . . A 36 CYS HB3 . 36322 1 159 . 1 . 1 37 37 THR H H 1 9.142 0.00 . 1 . . . . A 37 THR H . 36322 1 160 . 1 . 1 37 37 THR HA H 1 4.246 0.00 . 1 . . . . A 37 THR HA . 36322 1 161 . 1 . 1 37 37 THR HG21 H 1 1.203 0.00 . 1 . . . . A 37 THR HG21 . 36322 1 162 . 1 . 1 37 37 THR HG22 H 1 1.203 0.00 . 1 . . . . A 37 THR HG22 . 36322 1 163 . 1 . 1 37 37 THR HG23 H 1 1.203 0.00 . 1 . . . . A 37 THR HG23 . 36322 1 164 . 1 . 1 38 38 GLY H H 1 8.644 0.00 . 1 . . . . A 38 GLY H . 36322 1 165 . 1 . 1 38 38 GLY HA2 H 1 3.877 0.00 . 2 . . . . A 38 GLY HA2 . 36322 1 166 . 1 . 1 38 38 GLY HA3 H 1 3.969 0.00 . 2 . . . . A 38 GLY HA3 . 36322 1 167 . 1 . 1 39 39 ALA H H 1 7.806 0.00 . 1 . . . . A 39 ALA H . 36322 1 168 . 1 . 1 39 39 ALA HA H 1 4.134 0.00 . 1 . . . . A 39 ALA HA . 36322 1 169 . 1 . 1 39 39 ALA HB1 H 1 1.299 0.00 . 1 . . . . A 39 ALA HB1 . 36322 1 170 . 1 . 1 39 39 ALA HB2 H 1 1.299 0.00 . 1 . . . . A 39 ALA HB2 . 36322 1 171 . 1 . 1 39 39 ALA HB3 H 1 1.299 0.00 . 1 . . . . A 39 ALA HB3 . 36322 1 stop_ save_