data_34087 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34087 _Entry.Title ; Biosynthetic engineered A21K-B31K-B32R human insulin monomer structure in water/acetonitrile solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-19 _Entry.Accession_date 2017-01-19 _Entry.Last_release_date 2017-01-23 _Entry.Original_release_date 2017-01-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.10 _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_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 W. Bocian W. . . . 34087 2 L. Kozerski L. . . . 34087 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 34087 'Human Insulin' . 34087 mutant . 34087 'water/acetonitrile solution' . 34087 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34087 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 361 34087 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 2 . . 2019-08-26 2017-01-19 update BMRB 'update entry citation' 34087 1 . . 2018-02-08 2017-01-19 original author 'original release' 34087 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MWQ 'BMRB Entry Tracking System' 34087 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34087 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30949841 _Citation.Full_citation . _Citation.Title ; Identification of Lysine Misincorporation at Asparagine Position in Recombinant Insulin Analogs Produced in E. coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Pharm. Res.' _Citation.Journal_name_full 'Pharmaceutical research' _Citation.Journal_volume 36 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-904X _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 79 _Citation.Page_last 79 _Citation.Year 2019 _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 D. Stadnik D. . . . 34087 1 2 A. Bierczynska-Krzysik A. . . . 34087 1 3 J. Zielinska J. . . . 34087 1 4 J. Antosik J. . . . 34087 1 5 P. Borowicz P. . . . 34087 1 6 W. Bocian W. . . . 34087 1 7 J. Sitkowski J. . . . 34087 1 8 E. Bednarek E. . . . 34087 1 9 L. Kozerski L. . . . 34087 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34087 _Assembly.ID 1 _Assembly.Name Insulin _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 entity_1 1 $entity_1 A A yes . . . . . . 34087 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34087 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 6 6 SG . 1 . 1 CYS 11 11 SG 1 . . . . . 1 . . . . . 34087 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 2 CYS 7 7 SG 1 . . . . . 2 . . . . . 34087 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 2 CYS 19 19 SG 1 . . . . . 2 . . . . . 34087 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34087 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Insulin _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 ; GIVEQCCTSICSLYQLENYC K ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2398.775 _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 GLY . 34087 1 2 2 ILE . 34087 1 3 3 VAL . 34087 1 4 4 GLU . 34087 1 5 5 GLN . 34087 1 6 6 CYS . 34087 1 7 7 CYS . 34087 1 8 8 THR . 34087 1 9 9 SER . 34087 1 10 10 ILE . 34087 1 11 11 CYS . 34087 1 12 12 SER . 34087 1 13 13 LEU . 34087 1 14 14 TYR . 34087 1 15 15 GLN . 34087 1 16 16 LEU . 34087 1 17 17 GLU . 34087 1 18 18 ASN . 34087 1 19 19 TYR . 34087 1 20 20 CYS . 34087 1 21 21 LYS . 34087 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 34087 1 . ILE 2 2 34087 1 . VAL 3 3 34087 1 . GLU 4 4 34087 1 . GLN 5 5 34087 1 . CYS 6 6 34087 1 . CYS 7 7 34087 1 . THR 8 8 34087 1 . SER 9 9 34087 1 . ILE 10 10 34087 1 . CYS 11 11 34087 1 . SER 12 12 34087 1 . LEU 13 13 34087 1 . TYR 14 14 34087 1 . GLN 15 15 34087 1 . LEU 16 16 34087 1 . GLU 17 17 34087 1 . ASN 18 18 34087 1 . TYR 19 19 34087 1 . CYS 20 20 34087 1 . LYS 21 21 34087 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34087 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Insulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKTKR ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3720.326 _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 PHE . 34087 2 2 2 VAL . 34087 2 3 3 ASN . 34087 2 4 4 GLN . 34087 2 5 5 HIS . 34087 2 6 6 LEU . 34087 2 7 7 CYS . 34087 2 8 8 GLY . 34087 2 9 9 SER . 34087 2 10 10 HIS . 34087 2 11 11 LEU . 34087 2 12 12 VAL . 34087 2 13 13 GLU . 34087 2 14 14 ALA . 34087 2 15 15 LEU . 34087 2 16 16 TYR . 34087 2 17 17 LEU . 34087 2 18 18 VAL . 34087 2 19 19 CYS . 34087 2 20 20 GLY . 34087 2 21 21 GLU . 34087 2 22 22 ARG . 34087 2 23 23 GLY . 34087 2 24 24 PHE . 34087 2 25 25 PHE . 34087 2 26 26 TYR . 34087 2 27 27 THR . 34087 2 28 28 PRO . 34087 2 29 29 LYS . 34087 2 30 30 THR . 34087 2 31 31 LYS . 34087 2 32 32 ARG . 34087 2 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 . PHE 1 1 34087 2 . VAL 2 2 34087 2 . ASN 3 3 34087 2 . GLN 4 4 34087 2 . HIS 5 5 34087 2 . LEU 6 6 34087 2 . CYS 7 7 34087 2 . GLY 8 8 34087 2 . SER 9 9 34087 2 . HIS 10 10 34087 2 . LEU 11 11 34087 2 . VAL 12 12 34087 2 . GLU 13 13 34087 2 . ALA 14 14 34087 2 . LEU 15 15 34087 2 . TYR 16 16 34087 2 . LEU 17 17 34087 2 . VAL 18 18 34087 2 . CYS 19 19 34087 2 . GLY 20 20 34087 2 . GLU 21 21 34087 2 . ARG 22 22 34087 2 . GLY 23 23 34087 2 . PHE 24 24 34087 2 . PHE 25 25 34087 2 . TYR 26 26 34087 2 . THR 27 27 34087 2 . PRO 28 28 34087 2 . LYS 29 29 34087 2 . THR 30 30 34087 2 . LYS 31 31 34087 2 . ARG 32 32 34087 2 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 34087 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . INS . 34087 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . INS . 34087 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 34087 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34087 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34087 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34087 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM insulin, 73% H2O/27% CD3CN' _Sample.Aggregate_sample_number . _Sample.Solvent_system '73% H2O/27% CD3CN' _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 insulin 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 34087 1 2 H2O 'natural abundance' . . . . . . 73 . . % . . . . 34087 1 3 CD3CN 'natural abundance' . . . . . . 27 . . % . . . . 34087 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34087 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM insulin, 73% D2O/27% CD3CN' _Sample.Aggregate_sample_number . _Sample.Solvent_system '73% D2O/27% CD3CN' _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 insulin 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 34087 2 2 H2O 'natural abundance' . . . . . . 73 . . % . . . . 34087 2 3 CD3CN 'natural abundance' . . . . . . 27 . . % . . . . 34087 2 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 34087 _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 . M 34087 1 pH 2.5 . pH 34087 1 pressure 1 . atm 34087 1 temperature 298 . K 34087 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34087 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version 14 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34087 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34087 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34087 _Software.ID 2 _Software.Type . _Software.Name DYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 34087 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34087 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34087 _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 . . 34087 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34087 3 . 'peak picking' 34087 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 34087 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 34087 _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 Varian 'Uniform NMR System' . 500 . . . 34087 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 34087 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34087 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34087 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34087 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 34087 _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 . . . . . 34087 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 34087 _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 NOESY' . . . 34087 1 2 '2D 1H-1H TOCSY' . . . 34087 1 3 '2D 1H-1H NOESY' . . . 34087 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE H H 1 8.417 0.002 . 1 . . . . A 2 ILE H . 34087 1 2 . 1 1 2 2 ILE HA H 1 3.935 0.002 . 1 . . . . A 2 ILE HA . 34087 1 3 . 1 1 2 2 ILE HB H 1 1.332 0.000 . 1 . . . . A 2 ILE HB . 34087 1 4 . 1 1 2 2 ILE HG12 H 1 1.189 0.000 . 2 . . . . A 2 ILE HG12 . 34087 1 5 . 1 1 2 2 ILE HG13 H 1 0.931 0.001 . 2 . . . . A 2 ILE HG13 . 34087 1 6 . 1 1 2 2 ILE HG21 H 1 0.754 0.002 . 1 . . . . A 2 ILE HG21 . 34087 1 7 . 1 1 2 2 ILE HG22 H 1 0.754 0.002 . 1 . . . . A 2 ILE HG22 . 34087 1 8 . 1 1 2 2 ILE HG23 H 1 0.754 0.002 . 1 . . . . A 2 ILE HG23 . 34087 1 9 . 1 1 2 2 ILE HD11 H 1 0.632 0.006 . 1 . . . . A 2 ILE HD11 . 34087 1 10 . 1 1 2 2 ILE HD12 H 1 0.632 0.006 . 1 . . . . A 2 ILE HD12 . 34087 1 11 . 1 1 2 2 ILE HD13 H 1 0.632 0.006 . 1 . . . . A 2 ILE HD13 . 34087 1 12 . 1 1 3 3 VAL H H 1 8.011 0.002 . 1 . . . . A 3 VAL H . 34087 1 13 . 1 1 3 3 VAL HA H 1 3.683 0.001 . 1 . . . . A 3 VAL HA . 34087 1 14 . 1 1 3 3 VAL HB H 1 1.990 0.001 . 1 . . . . A 3 VAL HB . 34087 1 15 . 1 1 3 3 VAL HG11 H 1 0.925 0.001 . 1 . . . . A 3 VAL HG11 . 34087 1 16 . 1 1 3 3 VAL HG12 H 1 0.925 0.001 . 1 . . . . A 3 VAL HG12 . 34087 1 17 . 1 1 3 3 VAL HG13 H 1 0.925 0.001 . 1 . . . . A 3 VAL HG13 . 34087 1 18 . 1 1 3 3 VAL HG21 H 1 0.873 0.000 . 1 . . . . A 3 VAL HG21 . 34087 1 19 . 1 1 3 3 VAL HG22 H 1 0.873 0.000 . 1 . . . . A 3 VAL HG22 . 34087 1 20 . 1 1 3 3 VAL HG23 H 1 0.873 0.000 . 1 . . . . A 3 VAL HG23 . 34087 1 21 . 1 1 4 4 GLU H H 1 8.115 0.002 . 1 . . . . A 4 GLU H . 34087 1 22 . 1 1 4 4 GLU HA H 1 4.229 0.002 . 1 . . . . A 4 GLU HA . 34087 1 23 . 1 1 4 4 GLU HB2 H 1 2.049 0.000 . 2 . . . . A 4 GLU HB2 . 34087 1 24 . 1 1 4 4 GLU HB3 H 1 2.049 0.000 . 2 . . . . A 4 GLU HB3 . 34087 1 25 . 1 1 4 4 GLU HG2 H 1 2.469 0.000 . 2 . . . . A 4 GLU HG2 . 34087 1 26 . 1 1 4 4 GLU HG3 H 1 2.469 0.000 . 2 . . . . A 4 GLU HG3 . 34087 1 27 . 1 1 5 5 GLN H H 1 8.268 0.007 . 1 . . . . A 5 GLN H . 34087 1 28 . 1 1 5 5 GLN HA H 1 4.171 0.003 . 1 . . . . A 5 GLN HA . 34087 1 29 . 1 1 5 5 GLN HB2 H 1 2.140 0.001 . 2 . . . . A 5 GLN HB2 . 34087 1 30 . 1 1 5 5 GLN HB3 H 1 2.046 0.001 . 2 . . . . A 5 GLN HB3 . 34087 1 31 . 1 1 5 5 GLN HG2 H 1 2.473 0.001 . 2 . . . . A 5 GLN HG2 . 34087 1 32 . 1 1 5 5 GLN HG3 H 1 2.345 0.000 . 2 . . . . A 5 GLN HG3 . 34087 1 33 . 1 1 5 5 GLN HE21 H 1 7.463 0.001 . 2 . . . . A 5 GLN HE21 . 34087 1 34 . 1 1 5 5 GLN HE22 H 1 6.778 0.000 . 2 . . . . A 5 GLN HE22 . 34087 1 35 . 1 1 6 6 CYS H H 1 8.182 0.001 . 1 . . . . A 6 CYS H . 34087 1 36 . 1 1 6 6 CYS HA H 1 4.839 0.003 . 1 . . . . A 6 CYS HA . 34087 1 37 . 1 1 6 6 CYS HB2 H 1 3.276 0.000 . 2 . . . . A 6 CYS HB2 . 34087 1 38 . 1 1 6 6 CYS HB3 H 1 2.841 0.001 . 2 . . . . A 6 CYS HB3 . 34087 1 39 . 1 1 7 7 CYS H H 1 8.244 0.002 . 1 . . . . A 7 CYS H . 34087 1 40 . 1 1 7 7 CYS HA H 1 4.777 0.000 . 1 . . . . A 7 CYS HA . 34087 1 41 . 1 1 7 7 CYS HB2 H 1 3.704 0.002 . 2 . . . . A 7 CYS HB2 . 34087 1 42 . 1 1 7 7 CYS HB3 H 1 3.266 0.001 . 2 . . . . A 7 CYS HB3 . 34087 1 43 . 1 1 8 8 THR H H 1 8.104 0.002 . 1 . . . . A 8 THR H . 34087 1 44 . 1 1 8 8 THR HA H 1 4.016 0.002 . 1 . . . . A 8 THR HA . 34087 1 45 . 1 1 8 8 THR HB H 1 4.322 0.000 . 1 . . . . A 8 THR HB . 34087 1 46 . 1 1 8 8 THR HG21 H 1 1.205 0.002 . 1 . . . . A 8 THR HG21 . 34087 1 47 . 1 1 8 8 THR HG22 H 1 1.205 0.002 . 1 . . . . A 8 THR HG22 . 34087 1 48 . 1 1 8 8 THR HG23 H 1 1.205 0.002 . 1 . . . . A 8 THR HG23 . 34087 1 49 . 1 1 9 9 SER H H 1 7.416 0.003 . 1 . . . . A 9 SER H . 34087 1 50 . 1 1 9 9 SER HA H 1 4.705 0.002 . 1 . . . . A 9 SER HA . 34087 1 51 . 1 1 9 9 SER HB2 H 1 3.977 0.000 . 2 . . . . A 9 SER HB2 . 34087 1 52 . 1 1 9 9 SER HB3 H 1 3.838 0.002 . 2 . . . . A 9 SER HB3 . 34087 1 53 . 1 1 10 10 ILE H H 1 7.770 0.002 . 1 . . . . A 10 ILE H . 34087 1 54 . 1 1 10 10 ILE HA H 1 4.358 0.001 . 1 . . . . A 10 ILE HA . 34087 1 55 . 1 1 10 10 ILE HB H 1 1.535 0.002 . 1 . . . . A 10 ILE HB . 34087 1 56 . 1 1 10 10 ILE HG12 H 1 1.101 0.002 . 2 . . . . A 10 ILE HG12 . 34087 1 57 . 1 1 10 10 ILE HG13 H 1 0.466 0.003 . 2 . . . . A 10 ILE HG13 . 34087 1 58 . 1 1 10 10 ILE HG21 H 1 0.630 0.001 . 1 . . . . A 10 ILE HG21 . 34087 1 59 . 1 1 10 10 ILE HG22 H 1 0.630 0.001 . 1 . . . . A 10 ILE HG22 . 34087 1 60 . 1 1 10 10 ILE HG23 H 1 0.630 0.001 . 1 . . . . A 10 ILE HG23 . 34087 1 61 . 1 1 10 10 ILE HD11 H 1 0.529 0.002 . 1 . . . . A 10 ILE HD11 . 34087 1 62 . 1 1 10 10 ILE HD12 H 1 0.529 0.002 . 1 . . . . A 10 ILE HD12 . 34087 1 63 . 1 1 10 10 ILE HD13 H 1 0.529 0.002 . 1 . . . . A 10 ILE HD13 . 34087 1 64 . 1 1 11 11 CYS H H 1 9.499 0.003 . 1 . . . . A 11 CYS H . 34087 1 65 . 1 1 11 11 CYS HA H 1 4.982 0.000 . 1 . . . . A 11 CYS HA . 34087 1 66 . 1 1 11 11 CYS HB2 H 1 3.206 0.000 . 2 . . . . A 11 CYS HB2 . 34087 1 67 . 1 1 11 11 CYS HB3 H 1 3.108 0.000 . 2 . . . . A 11 CYS HB3 . 34087 1 68 . 1 1 12 12 SER H H 1 8.591 0.001 . 1 . . . . A 12 SER H . 34087 1 69 . 1 1 12 12 SER HA H 1 4.553 0.004 . 1 . . . . A 12 SER HA . 34087 1 70 . 1 1 12 12 SER HB2 H 1 4.271 0.002 . 2 . . . . A 12 SER HB2 . 34087 1 71 . 1 1 12 12 SER HB3 H 1 3.942 0.001 . 2 . . . . A 12 SER HB3 . 34087 1 72 . 1 1 13 13 LEU H H 1 8.641 0.002 . 1 . . . . A 13 LEU H . 34087 1 73 . 1 1 13 13 LEU HA H 1 3.917 0.004 . 1 . . . . A 13 LEU HA . 34087 1 74 . 1 1 13 13 LEU HB2 H 1 1.481 0.001 . 2 . . . . A 13 LEU HB2 . 34087 1 75 . 1 1 13 13 LEU HB3 H 1 1.419 0.002 . 2 . . . . A 13 LEU HB3 . 34087 1 76 . 1 1 13 13 LEU HG H 1 1.464 0.000 . 1 . . . . A 13 LEU HG . 34087 1 77 . 1 1 13 13 LEU HD11 H 1 0.850 0.001 . 1 . . . . A 13 LEU HD11 . 34087 1 78 . 1 1 13 13 LEU HD12 H 1 0.850 0.001 . 1 . . . . A 13 LEU HD12 . 34087 1 79 . 1 1 13 13 LEU HD13 H 1 0.850 0.001 . 1 . . . . A 13 LEU HD13 . 34087 1 80 . 1 1 13 13 LEU HD21 H 1 0.778 0.001 . 1 . . . . A 13 LEU HD21 . 34087 1 81 . 1 1 13 13 LEU HD22 H 1 0.778 0.001 . 1 . . . . A 13 LEU HD22 . 34087 1 82 . 1 1 13 13 LEU HD23 H 1 0.778 0.001 . 1 . . . . A 13 LEU HD23 . 34087 1 83 . 1 1 14 14 TYR H H 1 7.477 0.002 . 1 . . . . A 14 TYR H . 34087 1 84 . 1 1 14 14 TYR HA H 1 4.118 0.001 . 1 . . . . A 14 TYR HA . 34087 1 85 . 1 1 14 14 TYR HB2 H 1 2.926 0.001 . 2 . . . . A 14 TYR HB2 . 34087 1 86 . 1 1 14 14 TYR HB3 H 1 2.926 0.001 . 2 . . . . A 14 TYR HB3 . 34087 1 87 . 1 1 14 14 TYR HD1 H 1 7.054 0.003 . 3 . . . . A 14 TYR HD1 . 34087 1 88 . 1 1 14 14 TYR HD2 H 1 7.054 0.003 . 3 . . . . A 14 TYR HD2 . 34087 1 89 . 1 1 14 14 TYR HE1 H 1 6.822 0.000 . 3 . . . . A 14 TYR HE1 . 34087 1 90 . 1 1 14 14 TYR HE2 H 1 6.822 0.000 . 3 . . . . A 14 TYR HE2 . 34087 1 91 . 1 1 15 15 GLN H H 1 7.511 0.002 . 1 . . . . A 15 GLN H . 34087 1 92 . 1 1 15 15 GLN HA H 1 3.952 0.000 . 1 . . . . A 15 GLN HA . 34087 1 93 . 1 1 15 15 GLN HB2 H 1 2.346 0.000 . 2 . . . . A 15 GLN HB2 . 34087 1 94 . 1 1 15 15 GLN HB3 H 1 1.992 0.000 . 2 . . . . A 15 GLN HB3 . 34087 1 95 . 1 1 15 15 GLN HG2 H 1 2.407 0.000 . 2 . . . . A 15 GLN HG2 . 34087 1 96 . 1 1 15 15 GLN HG3 H 1 2.325 0.001 . 2 . . . . A 15 GLN HG3 . 34087 1 97 . 1 1 15 15 GLN HE21 H 1 7.407 0.001 . 2 . . . . A 15 GLN HE21 . 34087 1 98 . 1 1 15 15 GLN HE22 H 1 6.875 0.000 . 2 . . . . A 15 GLN HE22 . 34087 1 99 . 1 1 16 16 LEU H H 1 8.008 0.013 . 1 . . . . A 16 LEU H . 34087 1 100 . 1 1 16 16 LEU HA H 1 4.130 0.001 . 1 . . . . A 16 LEU HA . 34087 1 101 . 1 1 16 16 LEU HB2 H 1 1.887 0.000 . 2 . . . . A 16 LEU HB2 . 34087 1 102 . 1 1 16 16 LEU HB3 H 1 1.558 0.001 . 2 . . . . A 16 LEU HB3 . 34087 1 103 . 1 1 16 16 LEU HG H 1 1.708 0.000 . 1 . . . . A 16 LEU HG . 34087 1 104 . 1 1 16 16 LEU HD11 H 1 0.791 0.001 . 1 . . . . A 16 LEU HD11 . 34087 1 105 . 1 1 16 16 LEU HD12 H 1 0.791 0.001 . 1 . . . . A 16 LEU HD12 . 34087 1 106 . 1 1 16 16 LEU HD13 H 1 0.791 0.001 . 1 . . . . A 16 LEU HD13 . 34087 1 107 . 1 1 16 16 LEU HD21 H 1 0.751 0.001 . 1 . . . . A 16 LEU HD21 . 34087 1 108 . 1 1 16 16 LEU HD22 H 1 0.751 0.001 . 1 . . . . A 16 LEU HD22 . 34087 1 109 . 1 1 16 16 LEU HD23 H 1 0.751 0.001 . 1 . . . . A 16 LEU HD23 . 34087 1 110 . 1 1 17 17 GLU H H 1 8.053 0.014 . 1 . . . . A 17 GLU H . 34087 1 111 . 1 1 17 17 GLU HA H 1 4.148 0.002 . 1 . . . . A 17 GLU HA . 34087 1 112 . 1 1 17 17 GLU HB2 H 1 2.082 0.004 . 2 . . . . A 17 GLU HB2 . 34087 1 113 . 1 1 17 17 GLU HB3 H 1 2.011 0.001 . 2 . . . . A 17 GLU HB3 . 34087 1 114 . 1 1 17 17 GLU HG2 H 1 2.553 0.001 . 2 . . . . A 17 GLU HG2 . 34087 1 115 . 1 1 17 17 GLU HG3 H 1 2.325 0.001 . 2 . . . . A 17 GLU HG3 . 34087 1 116 . 1 1 18 18 ASN H H 1 7.421 0.001 . 1 . . . . A 18 ASN H . 34087 1 117 . 1 1 18 18 ASN HA H 1 4.420 0.000 . 1 . . . . A 18 ASN HA . 34087 1 118 . 1 1 18 18 ASN HB2 H 1 2.609 0.001 . 2 . . . . A 18 ASN HB2 . 34087 1 119 . 1 1 18 18 ASN HB3 H 1 2.490 0.001 . 2 . . . . A 18 ASN HB3 . 34087 1 120 . 1 1 18 18 ASN HD21 H 1 7.148 0.002 . 2 . . . . A 18 ASN HD21 . 34087 1 121 . 1 1 18 18 ASN HD22 H 1 6.419 0.001 . 2 . . . . A 18 ASN HD22 . 34087 1 122 . 1 1 19 19 TYR H H 1 7.909 0.001 . 1 . . . . A 19 TYR H . 34087 1 123 . 1 1 19 19 TYR HA H 1 4.388 0.000 . 1 . . . . A 19 TYR HA . 34087 1 124 . 1 1 19 19 TYR HB2 H 1 3.323 0.001 . 2 . . . . A 19 TYR HB2 . 34087 1 125 . 1 1 19 19 TYR HB3 H 1 2.963 0.006 . 2 . . . . A 19 TYR HB3 . 34087 1 126 . 1 1 19 19 TYR HD1 H 1 7.314 0.001 . 3 . . . . A 19 TYR HD1 . 34087 1 127 . 1 1 19 19 TYR HD2 H 1 7.314 0.001 . 3 . . . . A 19 TYR HD2 . 34087 1 128 . 1 1 19 19 TYR HE1 H 1 6.728 0.003 . 3 . . . . A 19 TYR HE1 . 34087 1 129 . 1 1 19 19 TYR HE2 H 1 6.728 0.003 . 3 . . . . A 19 TYR HE2 . 34087 1 130 . 1 1 20 20 CYS H H 1 7.625 0.000 . 1 . . . . A 20 CYS H . 34087 1 131 . 1 1 20 20 CYS HA H 1 4.780 0.002 . 1 . . . . A 20 CYS HA . 34087 1 132 . 1 1 20 20 CYS HB2 H 1 3.020 0.001 . 2 . . . . A 20 CYS HB2 . 34087 1 133 . 1 1 20 20 CYS HB3 H 1 2.891 0.001 . 2 . . . . A 20 CYS HB3 . 34087 1 134 . 1 1 21 21 LYS H H 1 7.852 0.001 . 1 . . . . A 21 LYS H . 34087 1 135 . 1 1 21 21 LYS HA H 1 4.207 0.000 . 1 . . . . A 21 LYS HA . 34087 1 136 . 1 1 21 21 LYS HB2 H 1 1.777 0.000 . 2 . . . . A 21 LYS HB2 . 34087 1 137 . 1 1 21 21 LYS HB3 H 1 1.675 0.004 . 2 . . . . A 21 LYS HB3 . 34087 1 138 . 1 1 21 21 LYS HG2 H 1 1.151 0.001 . 2 . . . . A 21 LYS HG2 . 34087 1 139 . 1 1 21 21 LYS HG3 H 1 1.019 0.000 . 2 . . . . A 21 LYS HG3 . 34087 1 140 . 1 1 21 21 LYS HD2 H 1 1.534 0.002 . 1 . . . . A 21 LYS HD2 . 34087 1 141 . 1 1 21 21 LYS HD3 H 1 1.534 0.002 . 1 . . . . A 21 LYS HD3 . 34087 1 142 . 1 1 21 21 LYS HE2 H 1 2.776 0.000 . 1 . . . . A 21 LYS HE2 . 34087 1 143 . 1 1 21 21 LYS HE3 H 1 2.776 0.000 . 1 . . . . A 21 LYS HE3 . 34087 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34087 _Assigned_chem_shift_list.ID 2 _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 NOESY' . . . 34087 2 2 '2D 1H-1H TOCSY' . . . 34087 2 3 '2D 1H-1H NOESY' . . . 34087 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 PHE HA H 1 4.260 0.000 . 1 . . . . B 1 PHE HA . 34087 2 2 . 2 2 2 2 VAL H H 1 8.090 0.002 . 1 . . . . B 2 VAL H . 34087 2 3 . 2 2 2 2 VAL HA H 1 4.077 0.003 . 1 . . . . B 2 VAL HA . 34087 2 4 . 2 2 2 2 VAL HB H 1 1.929 0.002 . 1 . . . . B 2 VAL HB . 34087 2 5 . 2 2 2 2 VAL HG11 H 1 0.856 0.002 . 1 . . . . B 2 VAL HG11 . 34087 2 6 . 2 2 2 2 VAL HG12 H 1 0.856 0.002 . 1 . . . . B 2 VAL HG12 . 34087 2 7 . 2 2 2 2 VAL HG13 H 1 0.856 0.002 . 1 . . . . B 2 VAL HG13 . 34087 2 8 . 2 2 2 2 VAL HG21 H 1 0.856 0.002 . 1 . . . . B 2 VAL HG21 . 34087 2 9 . 2 2 2 2 VAL HG22 H 1 0.856 0.002 . 1 . . . . B 2 VAL HG22 . 34087 2 10 . 2 2 2 2 VAL HG23 H 1 0.856 0.002 . 1 . . . . B 2 VAL HG23 . 34087 2 11 . 2 2 3 3 ASN H H 1 8.292 0.001 . 1 . . . . B 3 ASN H . 34087 2 12 . 2 2 3 3 ASN HA H 1 4.627 0.001 . 1 . . . . B 3 ASN HA . 34087 2 13 . 2 2 3 3 ASN HB2 H 1 2.740 0.000 . 2 . . . . B 3 ASN HB2 . 34087 2 14 . 2 2 3 3 ASN HB3 H 1 2.673 0.001 . 2 . . . . B 3 ASN HB3 . 34087 2 15 . 2 2 3 3 ASN HD21 H 1 7.474 0.001 . 2 . . . . B 3 ASN HD21 . 34087 2 16 . 2 2 3 3 ASN HD22 H 1 6.791 0.001 . 2 . . . . B 3 ASN HD22 . 34087 2 17 . 2 2 4 4 GLN H H 1 8.226 0.001 . 1 . . . . B 4 GLN H . 34087 2 18 . 2 2 4 4 GLN HA H 1 4.391 0.002 . 1 . . . . B 4 GLN HA . 34087 2 19 . 2 2 4 4 GLN HB2 H 1 2.077 0.000 . 2 . . . . B 4 GLN HB2 . 34087 2 20 . 2 2 4 4 GLN HB3 H 1 1.810 0.000 . 2 . . . . B 4 GLN HB3 . 34087 2 21 . 2 2 4 4 GLN HG2 H 1 2.226 0.001 . 2 . . . . B 4 GLN HG2 . 34087 2 22 . 2 2 4 4 GLN HG3 H 1 2.154 0.001 . 2 . . . . B 4 GLN HG3 . 34087 2 23 . 2 2 4 4 GLN HE21 H 1 7.346 0.001 . 2 . . . . B 4 GLN HE21 . 34087 2 24 . 2 2 4 4 GLN HE22 H 1 6.656 0.001 . 2 . . . . B 4 GLN HE22 . 34087 2 25 . 2 2 5 5 HIS H H 1 8.441 0.002 . 1 . . . . B 5 HIS H . 34087 2 26 . 2 2 5 5 HIS HA H 1 4.408 0.002 . 1 . . . . B 5 HIS HA . 34087 2 27 . 2 2 5 5 HIS HB2 H 1 3.526 0.002 . 2 . . . . B 5 HIS HB2 . 34087 2 28 . 2 2 5 5 HIS HB3 H 1 3.232 0.008 . 2 . . . . B 5 HIS HB3 . 34087 2 29 . 2 2 5 5 HIS HD2 H 1 7.338 0.002 . 1 . . . . B 5 HIS HD2 . 34087 2 30 . 2 2 5 5 HIS HE1 H 1 8.499 0.002 . 1 . . . . B 5 HIS HE1 . 34087 2 31 . 2 2 6 6 LEU H H 1 8.851 0.003 . 1 . . . . B 6 LEU H . 34087 2 32 . 2 2 6 6 LEU HA H 1 4.444 0.001 . 1 . . . . B 6 LEU HA . 34087 2 33 . 2 2 6 6 LEU HB2 H 1 1.688 0.002 . 2 . . . . B 6 LEU HB2 . 34087 2 34 . 2 2 6 6 LEU HB3 H 1 0.891 0.002 . 2 . . . . B 6 LEU HB3 . 34087 2 35 . 2 2 6 6 LEU HG H 1 1.548 0.000 . 1 . . . . B 6 LEU HG . 34087 2 36 . 2 2 6 6 LEU HD11 H 1 0.841 0.002 . 1 . . . . B 6 LEU HD11 . 34087 2 37 . 2 2 6 6 LEU HD12 H 1 0.841 0.002 . 1 . . . . B 6 LEU HD12 . 34087 2 38 . 2 2 6 6 LEU HD13 H 1 0.841 0.002 . 1 . . . . B 6 LEU HD13 . 34087 2 39 . 2 2 6 6 LEU HD21 H 1 0.704 0.002 . 1 . . . . B 6 LEU HD21 . 34087 2 40 . 2 2 6 6 LEU HD22 H 1 0.704 0.002 . 1 . . . . B 6 LEU HD22 . 34087 2 41 . 2 2 6 6 LEU HD23 H 1 0.704 0.002 . 1 . . . . B 6 LEU HD23 . 34087 2 42 . 2 2 7 7 CYS H H 1 8.199 0.001 . 1 . . . . B 7 CYS H . 34087 2 43 . 2 2 7 7 CYS HA H 1 4.904 0.002 . 1 . . . . B 7 CYS HA . 34087 2 44 . 2 2 7 7 CYS HB2 H 1 3.194 0.001 . 2 . . . . B 7 CYS HB2 . 34087 2 45 . 2 2 7 7 CYS HB3 H 1 2.941 0.003 . 2 . . . . B 7 CYS HB3 . 34087 2 46 . 2 2 8 8 GLY H H 1 8.978 0.003 . 1 . . . . B 8 GLY H . 34087 2 47 . 2 2 8 8 GLY HA2 H 1 3.966 0.002 . 2 . . . . B 8 GLY HA2 . 34087 2 48 . 2 2 8 8 GLY HA3 H 1 3.782 0.002 . 2 . . . . B 8 GLY HA3 . 34087 2 49 . 2 2 9 9 SER H H 1 8.978 0.003 . 1 . . . . B 9 SER H . 34087 2 50 . 2 2 9 9 SER HA H 1 4.069 0.002 . 1 . . . . B 9 SER HA . 34087 2 51 . 2 2 9 9 SER HB2 H 1 3.843 0.002 . 2 . . . . B 9 SER HB2 . 34087 2 52 . 2 2 9 9 SER HB3 H 1 3.843 0.002 . 2 . . . . B 9 SER HB3 . 34087 2 53 . 2 2 10 10 HIS H H 1 7.953 0.001 . 1 . . . . B 10 HIS H . 34087 2 54 . 2 2 10 10 HIS HA H 1 4.458 0.002 . 1 . . . . B 10 HIS HA . 34087 2 55 . 2 2 10 10 HIS HB2 H 1 3.518 0.001 . 2 . . . . B 10 HIS HB2 . 34087 2 56 . 2 2 10 10 HIS HB3 H 1 3.235 0.001 . 2 . . . . B 10 HIS HB3 . 34087 2 57 . 2 2 10 10 HIS HD2 H 1 7.422 0.001 . 1 . . . . B 10 HIS HD2 . 34087 2 58 . 2 2 10 10 HIS HE1 H 1 8.639 0.001 . 1 . . . . B 10 HIS HE1 . 34087 2 59 . 2 2 11 11 LEU H H 1 7.038 0.002 . 1 . . . . B 11 LEU H . 34087 2 60 . 2 2 11 11 LEU HA H 1 3.965 0.002 . 1 . . . . B 11 LEU HA . 34087 2 61 . 2 2 11 11 LEU HB2 H 1 1.846 0.002 . 2 . . . . B 11 LEU HB2 . 34087 2 62 . 2 2 11 11 LEU HB3 H 1 1.185 0.001 . 2 . . . . B 11 LEU HB3 . 34087 2 63 . 2 2 11 11 LEU HG H 1 1.304 0.005 . 1 . . . . B 11 LEU HG . 34087 2 64 . 2 2 11 11 LEU HD11 H 1 0.769 0.001 . 1 . . . . B 11 LEU HD11 . 34087 2 65 . 2 2 11 11 LEU HD12 H 1 0.769 0.001 . 1 . . . . B 11 LEU HD12 . 34087 2 66 . 2 2 11 11 LEU HD13 H 1 0.769 0.001 . 1 . . . . B 11 LEU HD13 . 34087 2 67 . 2 2 11 11 LEU HD21 H 1 0.700 0.004 . 1 . . . . B 11 LEU HD21 . 34087 2 68 . 2 2 11 11 LEU HD22 H 1 0.700 0.004 . 1 . . . . B 11 LEU HD22 . 34087 2 69 . 2 2 11 11 LEU HD23 H 1 0.700 0.004 . 1 . . . . B 11 LEU HD23 . 34087 2 70 . 2 2 12 12 VAL H H 1 7.213 0.002 . 1 . . . . B 12 VAL H . 34087 2 71 . 2 2 12 12 VAL HA H 1 3.307 0.002 . 1 . . . . B 12 VAL HA . 34087 2 72 . 2 2 12 12 VAL HB H 1 2.034 0.000 . 1 . . . . B 12 VAL HB . 34087 2 73 . 2 2 12 12 VAL HG11 H 1 0.945 0.001 . 1 . . . . B 12 VAL HG11 . 34087 2 74 . 2 2 12 12 VAL HG12 H 1 0.945 0.001 . 1 . . . . B 12 VAL HG12 . 34087 2 75 . 2 2 12 12 VAL HG13 H 1 0.945 0.001 . 1 . . . . B 12 VAL HG13 . 34087 2 76 . 2 2 12 12 VAL HG21 H 1 0.920 0.005 . 1 . . . . B 12 VAL HG21 . 34087 2 77 . 2 2 12 12 VAL HG22 H 1 0.920 0.005 . 1 . . . . B 12 VAL HG22 . 34087 2 78 . 2 2 12 12 VAL HG23 H 1 0.920 0.005 . 1 . . . . B 12 VAL HG23 . 34087 2 79 . 2 2 13 13 GLU H H 1 7.914 0.002 . 1 . . . . B 13 GLU H . 34087 2 80 . 2 2 13 13 GLU HA H 1 4.045 0.002 . 1 . . . . B 13 GLU HA . 34087 2 81 . 2 2 13 13 GLU HB2 H 1 2.127 0.002 . 2 . . . . B 13 GLU HB2 . 34087 2 82 . 2 2 13 13 GLU HB3 H 1 2.059 0.006 . 2 . . . . B 13 GLU HB3 . 34087 2 83 . 2 2 13 13 GLU HG2 H 1 2.510 0.001 . 2 . . . . B 13 GLU HG2 . 34087 2 84 . 2 2 13 13 GLU HG3 H 1 2.510 0.001 . 2 . . . . B 13 GLU HG3 . 34087 2 85 . 2 2 14 14 ALA H H 1 7.709 0.003 . 1 . . . . B 14 ALA H . 34087 2 86 . 2 2 14 14 ALA HA H 1 4.050 0.002 . 1 . . . . B 14 ALA HA . 34087 2 87 . 2 2 14 14 ALA HB1 H 1 1.437 0.002 . 1 . . . . B 14 ALA HB1 . 34087 2 88 . 2 2 14 14 ALA HB2 H 1 1.437 0.002 . 1 . . . . B 14 ALA HB2 . 34087 2 89 . 2 2 14 14 ALA HB3 H 1 1.437 0.002 . 1 . . . . B 14 ALA HB3 . 34087 2 90 . 2 2 15 15 LEU H H 1 8.041 0.002 . 1 . . . . B 15 LEU H . 34087 2 91 . 2 2 15 15 LEU HA H 1 3.879 0.002 . 1 . . . . B 15 LEU HA . 34087 2 92 . 2 2 15 15 LEU HB2 H 1 1.409 0.000 . 2 . . . . B 15 LEU HB2 . 34087 2 93 . 2 2 15 15 LEU HB3 H 1 0.978 0.002 . 2 . . . . B 15 LEU HB3 . 34087 2 94 . 2 2 15 15 LEU HG H 1 1.486 0.000 . 1 . . . . B 15 LEU HG . 34087 2 95 . 2 2 15 15 LEU HD11 H 1 0.659 0.001 . 1 . . . . B 15 LEU HD11 . 34087 2 96 . 2 2 15 15 LEU HD12 H 1 0.659 0.001 . 1 . . . . B 15 LEU HD12 . 34087 2 97 . 2 2 15 15 LEU HD13 H 1 0.659 0.001 . 1 . . . . B 15 LEU HD13 . 34087 2 98 . 2 2 15 15 LEU HD21 H 1 0.469 0.001 . 1 . . . . B 15 LEU HD21 . 34087 2 99 . 2 2 15 15 LEU HD22 H 1 0.469 0.001 . 1 . . . . B 15 LEU HD22 . 34087 2 100 . 2 2 15 15 LEU HD23 H 1 0.469 0.001 . 1 . . . . B 15 LEU HD23 . 34087 2 101 . 2 2 16 16 TYR H H 1 8.150 0.002 . 1 . . . . B 16 TYR H . 34087 2 102 . 2 2 16 16 TYR HA H 1 4.197 0.004 . 1 . . . . B 16 TYR HA . 34087 2 103 . 2 2 16 16 TYR HB2 H 1 3.102 0.002 . 2 . . . . B 16 TYR HB2 . 34087 2 104 . 2 2 16 16 TYR HB3 H 1 3.102 0.002 . 2 . . . . B 16 TYR HB3 . 34087 2 105 . 2 2 16 16 TYR HD1 H 1 7.098 0.000 . 3 . . . . B 16 TYR HD1 . 34087 2 106 . 2 2 16 16 TYR HD2 H 1 7.098 0.000 . 3 . . . . B 16 TYR HD2 . 34087 2 107 . 2 2 16 16 TYR HE1 H 1 6.736 0.000 . 3 . . . . B 16 TYR HE1 . 34087 2 108 . 2 2 16 16 TYR HE2 H 1 6.736 0.000 . 3 . . . . B 16 TYR HE2 . 34087 2 109 . 2 2 17 17 LEU H H 1 7.892 0.004 . 1 . . . . B 17 LEU H . 34087 2 110 . 2 2 17 17 LEU HA H 1 4.037 0.002 . 1 . . . . B 17 LEU HA . 34087 2 111 . 2 2 17 17 LEU HB2 H 1 1.888 0.000 . 2 . . . . B 17 LEU HB2 . 34087 2 112 . 2 2 17 17 LEU HB3 H 1 1.626 0.001 . 2 . . . . B 17 LEU HB3 . 34087 2 113 . 2 2 17 17 LEU HD11 H 1 0.926 0.000 . 1 . . . . B 17 LEU HD11 . 34087 2 114 . 2 2 17 17 LEU HD12 H 1 0.926 0.000 . 1 . . . . B 17 LEU HD12 . 34087 2 115 . 2 2 17 17 LEU HD13 H 1 0.926 0.000 . 1 . . . . B 17 LEU HD13 . 34087 2 116 . 2 2 17 17 LEU HD21 H 1 0.905 0.014 . 1 . . . . B 17 LEU HD21 . 34087 2 117 . 2 2 17 17 LEU HD22 H 1 0.905 0.014 . 1 . . . . B 17 LEU HD22 . 34087 2 118 . 2 2 17 17 LEU HD23 H 1 0.905 0.014 . 1 . . . . B 17 LEU HD23 . 34087 2 119 . 2 2 18 18 VAL H H 1 8.439 0.002 . 1 . . . . B 18 VAL H . 34087 2 120 . 2 2 18 18 VAL HA H 1 3.796 0.001 . 1 . . . . B 18 VAL HA . 34087 2 121 . 2 2 18 18 VAL HB H 1 2.065 0.002 . 1 . . . . B 18 VAL HB . 34087 2 122 . 2 2 18 18 VAL HG11 H 1 0.998 0.001 . 1 . . . . B 18 VAL HG11 . 34087 2 123 . 2 2 18 18 VAL HG12 H 1 0.998 0.001 . 1 . . . . B 18 VAL HG12 . 34087 2 124 . 2 2 18 18 VAL HG13 H 1 0.998 0.001 . 1 . . . . B 18 VAL HG13 . 34087 2 125 . 2 2 18 18 VAL HG21 H 1 0.853 0.003 . 1 . . . . B 18 VAL HG21 . 34087 2 126 . 2 2 18 18 VAL HG22 H 1 0.853 0.003 . 1 . . . . B 18 VAL HG22 . 34087 2 127 . 2 2 18 18 VAL HG23 H 1 0.853 0.003 . 1 . . . . B 18 VAL HG23 . 34087 2 128 . 2 2 19 19 CYS H H 1 8.595 0.002 . 1 . . . . B 19 CYS H . 34087 2 129 . 2 2 19 19 CYS HA H 1 4.731 0.000 . 1 . . . . B 19 CYS HA . 34087 2 130 . 2 2 19 19 CYS HB2 H 1 3.213 0.001 . 2 . . . . B 19 CYS HB2 . 34087 2 131 . 2 2 19 19 CYS HB3 H 1 2.892 0.003 . 2 . . . . B 19 CYS HB3 . 34087 2 132 . 2 2 20 20 GLY H H 1 7.749 0.002 . 1 . . . . B 20 GLY H . 34087 2 133 . 2 2 20 20 GLY HA2 H 1 3.873 0.002 . 2 . . . . B 20 GLY HA2 . 34087 2 134 . 2 2 20 20 GLY HA3 H 1 3.873 0.002 . 2 . . . . B 20 GLY HA3 . 34087 2 135 . 2 2 21 21 GLU H H 1 8.273 0.004 . 1 . . . . B 21 GLU H . 34087 2 136 . 2 2 21 21 GLU HA H 1 4.196 0.000 . 1 . . . . B 21 GLU HA . 34087 2 137 . 2 2 21 21 GLU HB2 H 1 2.157 0.000 . 2 . . . . B 21 GLU HB2 . 34087 2 138 . 2 2 21 21 GLU HB3 H 1 2.032 0.001 . 2 . . . . B 21 GLU HB3 . 34087 2 139 . 2 2 21 21 GLU HG2 H 1 2.466 0.005 . 2 . . . . B 21 GLU HG2 . 34087 2 140 . 2 2 21 21 GLU HG3 H 1 2.466 0.005 . 2 . . . . B 21 GLU HG3 . 34087 2 141 . 2 2 22 22 ARG H H 1 7.895 0.002 . 1 . . . . B 22 ARG H . 34087 2 142 . 2 2 22 22 ARG HA H 1 4.131 0.002 . 1 . . . . B 22 ARG HA . 34087 2 143 . 2 2 22 22 ARG HB2 H 1 1.884 0.000 . 2 . . . . B 22 ARG HB2 . 34087 2 144 . 2 2 22 22 ARG HB3 H 1 1.884 0.000 . 2 . . . . B 22 ARG HB3 . 34087 2 145 . 2 2 22 22 ARG HG2 H 1 1.693 0.000 . 2 . . . . B 22 ARG HG2 . 34087 2 146 . 2 2 22 22 ARG HG3 H 1 1.693 0.000 . 2 . . . . B 22 ARG HG3 . 34087 2 147 . 2 2 22 22 ARG HD2 H 1 3.194 0.001 . 2 . . . . B 22 ARG HD2 . 34087 2 148 . 2 2 22 22 ARG HD3 H 1 3.194 0.001 . 2 . . . . B 22 ARG HD3 . 34087 2 149 . 2 2 23 23 GLY H H 1 7.615 0.005 . 1 . . . . B 23 GLY H . 34087 2 150 . 2 2 23 23 GLY HA2 H 1 3.903 0.003 . 2 . . . . B 23 GLY HA2 . 34087 2 151 . 2 2 23 23 GLY HA3 H 1 3.743 0.001 . 2 . . . . B 23 GLY HA3 . 34087 2 152 . 2 2 24 24 PHE H H 1 7.443 0.001 . 1 . . . . B 24 PHE H . 34087 2 153 . 2 2 24 24 PHE HA H 1 4.784 0.004 . 1 . . . . B 24 PHE HA . 34087 2 154 . 2 2 24 24 PHE HB2 H 1 3.175 0.000 . 2 . . . . B 24 PHE HB2 . 34087 2 155 . 2 2 24 24 PHE HB3 H 1 2.793 0.001 . 2 . . . . B 24 PHE HB3 . 34087 2 156 . 2 2 24 24 PHE HD1 H 1 6.945 0.002 . 3 . . . . B 24 PHE HD1 . 34087 2 157 . 2 2 24 24 PHE HD2 H 1 6.945 0.002 . 3 . . . . B 24 PHE HD2 . 34087 2 158 . 2 2 24 24 PHE HE1 H 1 7.079 0.004 . 3 . . . . B 24 PHE HE1 . 34087 2 159 . 2 2 24 24 PHE HE2 H 1 7.079 0.004 . 3 . . . . B 24 PHE HE2 . 34087 2 160 . 2 2 25 25 PHE H H 1 8.201 0.001 . 1 . . . . B 25 PHE H . 34087 2 161 . 2 2 25 25 PHE HA H 1 4.593 0.000 . 1 . . . . B 25 PHE HA . 34087 2 162 . 2 2 25 25 PHE HB2 H 1 3.207 0.001 . 2 . . . . B 25 PHE HB2 . 34087 2 163 . 2 2 25 25 PHE HB3 H 1 3.129 0.000 . 2 . . . . B 25 PHE HB3 . 34087 2 164 . 2 2 25 25 PHE HD1 H 1 7.196 0.000 . 3 . . . . B 25 PHE HD1 . 34087 2 165 . 2 2 25 25 PHE HD2 H 1 7.196 0.000 . 3 . . . . B 25 PHE HD2 . 34087 2 166 . 2 2 25 25 PHE HE1 H 1 7.298 0.002 . 3 . . . . B 25 PHE HE1 . 34087 2 167 . 2 2 25 25 PHE HE2 H 1 7.298 0.002 . 3 . . . . B 25 PHE HE2 . 34087 2 168 . 2 2 26 26 TYR H H 1 7.916 0.001 . 1 . . . . B 26 TYR H . 34087 2 169 . 2 2 26 26 TYR HA H 1 4.589 0.002 . 1 . . . . B 26 TYR HA . 34087 2 170 . 2 2 26 26 TYR HB2 H 1 3.014 0.005 . 2 . . . . B 26 TYR HB2 . 34087 2 171 . 2 2 26 26 TYR HB3 H 1 2.897 0.002 . 2 . . . . B 26 TYR HB3 . 34087 2 172 . 2 2 26 26 TYR HD1 H 1 7.053 0.003 . 3 . . . . B 26 TYR HD1 . 34087 2 173 . 2 2 26 26 TYR HD2 H 1 7.053 0.003 . 3 . . . . B 26 TYR HD2 . 34087 2 174 . 2 2 26 26 TYR HE1 H 1 6.751 0.002 . 3 . . . . B 26 TYR HE1 . 34087 2 175 . 2 2 26 26 TYR HE2 H 1 6.751 0.002 . 3 . . . . B 26 TYR HE2 . 34087 2 176 . 2 2 27 27 THR H H 1 7.692 0.004 . 1 . . . . B 27 THR H . 34087 2 177 . 2 2 27 27 THR HA H 1 4.558 0.000 . 1 . . . . B 27 THR HA . 34087 2 178 . 2 2 27 27 THR HB H 1 4.051 0.001 . 1 . . . . B 27 THR HB . 34087 2 179 . 2 2 27 27 THR HG21 H 1 1.167 0.000 . 1 . . . . B 27 THR HG21 . 34087 2 180 . 2 2 27 27 THR HG22 H 1 1.167 0.000 . 1 . . . . B 27 THR HG22 . 34087 2 181 . 2 2 27 27 THR HG23 H 1 1.167 0.000 . 1 . . . . B 27 THR HG23 . 34087 2 182 . 2 2 28 28 PRO HA H 1 4.323 0.000 . 1 . . . . B 28 PRO HA . 34087 2 183 . 2 2 28 28 PRO HB2 H 1 2.157 0.000 . 2 . . . . B 28 PRO HB2 . 34087 2 184 . 2 2 28 28 PRO HB3 H 1 1.859 0.001 . 2 . . . . B 28 PRO HB3 . 34087 2 185 . 2 2 28 28 PRO HD2 H 1 3.690 0.000 . 2 . . . . B 28 PRO HD2 . 34087 2 186 . 2 2 28 28 PRO HD3 H 1 3.690 0.000 . 2 . . . . B 28 PRO HD3 . 34087 2 187 . 2 2 29 29 LYS H H 1 8.169 0.002 . 1 . . . . B 29 LYS H . 34087 2 188 . 2 2 29 29 LYS HA H 1 4.266 0.000 . 1 . . . . B 29 LYS HA . 34087 2 189 . 2 2 29 29 LYS HB2 H 1 1.804 0.001 . 2 . . . . B 29 LYS HB2 . 34087 2 190 . 2 2 29 29 LYS HB3 H 1 1.719 0.000 . 2 . . . . B 29 LYS HB3 . 34087 2 191 . 2 2 29 29 LYS HG2 H 1 1.417 0.001 . 2 . . . . B 29 LYS HG2 . 34087 2 192 . 2 2 29 29 LYS HG3 H 1 1.417 0.001 . 2 . . . . B 29 LYS HG3 . 34087 2 193 . 2 2 29 29 LYS HD2 H 1 1.635 0.005 . 2 . . . . B 29 LYS HD2 . 34087 2 194 . 2 2 29 29 LYS HD3 H 1 1.635 0.005 . 2 . . . . B 29 LYS HD3 . 34087 2 195 . 2 2 29 29 LYS HE2 H 1 2.941 0.000 . 2 . . . . B 29 LYS HE2 . 34087 2 196 . 2 2 29 29 LYS HE3 H 1 2.941 0.000 . 2 . . . . B 29 LYS HE3 . 34087 2 197 . 2 2 30 30 THR H H 1 7.854 0.002 . 1 . . . . B 30 THR H . 34087 2 198 . 2 2 30 30 THR HA H 1 4.268 0.002 . 1 . . . . B 30 THR HA . 34087 2 199 . 2 2 30 30 THR HB H 1 4.147 0.003 . 1 . . . . B 30 THR HB . 34087 2 200 . 2 2 30 30 THR HG21 H 1 1.136 0.003 . 1 . . . . B 30 THR HG21 . 34087 2 201 . 2 2 30 30 THR HG22 H 1 1.136 0.003 . 1 . . . . B 30 THR HG22 . 34087 2 202 . 2 2 30 30 THR HG23 H 1 1.136 0.003 . 1 . . . . B 30 THR HG23 . 34087 2 203 . 2 2 31 31 LYS H H 1 8.098 0.003 . 1 . . . . B 31 LYS H . 34087 2 204 . 2 2 31 31 LYS HA H 1 4.323 0.000 . 1 . . . . B 31 LYS HA . 34087 2 205 . 2 2 31 31 LYS HB2 H 1 1.819 0.000 . 2 . . . . B 31 LYS HB2 . 34087 2 206 . 2 2 31 31 LYS HB3 H 1 1.708 0.001 . 2 . . . . B 31 LYS HB3 . 34087 2 207 . 2 2 31 31 LYS HG2 H 1 1.406 0.003 . 2 . . . . B 31 LYS HG2 . 34087 2 208 . 2 2 31 31 LYS HG3 H 1 1.406 0.003 . 2 . . . . B 31 LYS HG3 . 34087 2 209 . 2 2 31 31 LYS HD2 H 1 1.649 0.000 . 2 . . . . B 31 LYS HD2 . 34087 2 210 . 2 2 31 31 LYS HD3 H 1 1.649 0.000 . 2 . . . . B 31 LYS HD3 . 34087 2 211 . 2 2 31 31 LYS HE2 H 1 2.946 0.000 . 2 . . . . B 31 LYS HE2 . 34087 2 212 . 2 2 31 31 LYS HE3 H 1 2.946 0.000 . 2 . . . . B 31 LYS HE3 . 34087 2 213 . 2 2 32 32 ARG H H 1 8.219 0.002 . 1 . . . . B 32 ARG H . 34087 2 214 . 2 2 32 32 ARG HA H 1 4.328 0.000 . 1 . . . . B 32 ARG HA . 34087 2 215 . 2 2 32 32 ARG HB2 H 1 1.884 0.000 . 2 . . . . B 32 ARG HB2 . 34087 2 216 . 2 2 32 32 ARG HB3 H 1 1.739 0.000 . 2 . . . . B 32 ARG HB3 . 34087 2 217 . 2 2 32 32 ARG HG2 H 1 1.609 0.000 . 2 . . . . B 32 ARG HG2 . 34087 2 218 . 2 2 32 32 ARG HG3 H 1 1.609 0.000 . 2 . . . . B 32 ARG HG3 . 34087 2 219 . 2 2 32 32 ARG HD2 H 1 3.157 0.000 . 2 . . . . B 32 ARG HD2 . 34087 2 220 . 2 2 32 32 ARG HD3 H 1 3.157 0.000 . 2 . . . . B 32 ARG HD3 . 34087 2 stop_ save_