data_31267 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31267 _Entry.Title ; Solution Structure of the Beta Domain of Human MT1A Bound to 6 Cu(I) Ions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-25 _Entry.Accession_date 2025-08-25 _Entry.Last_release_date 2026-01-09 _Entry.Original_release_date 2026-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Melenbacher A. . . . 31267 2 A. Rintala-Dempsey A. C. . . 31267 3 G. Shaw G. S. . . 31267 4 M. Stillman M. J. . . 31267 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cu homeostasis' . 31267 'Cu-thiolate cluster' . 31267 'METAL BINDING PROTEIN' . 31267 'metal storage' . 31267 'metal-dependent fold' . 31267 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31267 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 31267 '15N chemical shifts' 32 31267 '1H chemical shifts' 172 31267 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 . . 2026-07-30 . original BMRB . 31267 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9Q7P 'BMRB Entry Tracking System' 31267 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31267 _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 ; The NMR structure of human Cu6-B MT1 reveals that the Cu6S9 binding site adopts a ladder structure not the closed prism structure of inorganic Cu(I)-thiolate compounds ; _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 A. Melenbacher A. . . . 31267 1 2 A. Rintala-Dempsey A. C. . . 31267 1 3 L. Liu L. . . . 31267 1 4 L. Chang L. . . . 31267 1 5 G. Shaw G. S. . . 31267 1 6 M. Stillman M. J. . . 31267 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31267 _Assembly.ID 1 _Assembly.Name Metallothionein-1A _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31267 1 2 unit_2 2 $entity_CU1 B A no . . . . . . 31267 1 3 unit_3 2 $entity_CU1 C A no . . . . . . 31267 1 4 unit_4 2 $entity_CU1 D A no . . . . . . 31267 1 5 unit_5 2 $entity_CU1 E A no . . . . . . 31267 1 6 unit_6 2 $entity_CU1 F A no . . . . . . 31267 1 7 unit_7 2 $entity_CU1 G A no . . . . . . 31267 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 coordination single . 1 . 1 CYS 63 63 SG . 5 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 2 coordination single . 1 . 1 CYS 63 63 SG . 7 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 3 coordination single . 1 . 1 CYS 65 65 SG . 3 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 4 coordination single . 1 . 1 CYS 65 65 SG . 7 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 5 coordination single . 1 . 1 CYS 71 71 SG . 3 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 6 coordination single . 1 . 1 CYS 71 71 SG . 5 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 7 coordination single . 1 . 1 CYS 73 73 SG . 5 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 8 coordination single . 1 . 1 CYS 77 77 SG . 4 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 9 coordination single . 1 . 1 CYS 77 77 SG . 6 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 10 coordination single . 1 . 1 CYS 79 79 O . 4 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 11 coordination single . 1 . 1 CYS 79 79 SG . 4 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 12 coordination single . 1 . 1 CYS 79 79 SG . 7 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 13 coordination single . 1 . 1 CYS 82 82 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 14 coordination single . 1 . 1 CYS 82 82 SG . 4 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 15 coordination single . 1 . 1 CYS 84 84 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 16 coordination single . 1 . 1 CYS 87 87 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 17 coordination single . 1 . 1 CYS 87 87 SG . 6 . 2 CU1 1 1 CU . . . . . . . . . . . . 31267 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31267 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPMQYKLALNGKTLKGETTT EAVDAATAEKVFKQYANDNG VDGEWTYDDATKTFTVTEMD PNCSCATGGSCTCTGSCKCK ECKCTSCKKS ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9583.735 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The Beta domain of human metallothionein 1a was expressed as a fusion protein with the B1 domain from immunoglobulin G (GB1)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MT-1A common 31267 1 MT-IA common 31267 1 Metallothionein-IA common 31267 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 31267 1 2 0 PRO . 31267 1 3 1 MET . 31267 1 4 2 GLN . 31267 1 5 3 TYR . 31267 1 6 4 LYS . 31267 1 7 5 LEU . 31267 1 8 6 ALA . 31267 1 9 7 LEU . 31267 1 10 8 ASN . 31267 1 11 9 GLY . 31267 1 12 10 LYS . 31267 1 13 11 THR . 31267 1 14 12 LEU . 31267 1 15 13 LYS . 31267 1 16 14 GLY . 31267 1 17 15 GLU . 31267 1 18 16 THR . 31267 1 19 17 THR . 31267 1 20 18 THR . 31267 1 21 19 GLU . 31267 1 22 20 ALA . 31267 1 23 21 VAL . 31267 1 24 22 ASP . 31267 1 25 23 ALA . 31267 1 26 24 ALA . 31267 1 27 25 THR . 31267 1 28 26 ALA . 31267 1 29 27 GLU . 31267 1 30 28 LYS . 31267 1 31 29 VAL . 31267 1 32 30 PHE . 31267 1 33 31 LYS . 31267 1 34 32 GLN . 31267 1 35 33 TYR . 31267 1 36 34 ALA . 31267 1 37 35 ASN . 31267 1 38 36 ASP . 31267 1 39 37 ASN . 31267 1 40 38 GLY . 31267 1 41 39 VAL . 31267 1 42 40 ASP . 31267 1 43 41 GLY . 31267 1 44 42 GLU . 31267 1 45 43 TRP . 31267 1 46 44 THR . 31267 1 47 45 TYR . 31267 1 48 46 ASP . 31267 1 49 47 ASP . 31267 1 50 48 ALA . 31267 1 51 49 THR . 31267 1 52 50 LYS . 31267 1 53 51 THR . 31267 1 54 52 PHE . 31267 1 55 53 THR . 31267 1 56 54 VAL . 31267 1 57 55 THR . 31267 1 58 56 GLU . 31267 1 59 57 MET . 31267 1 60 58 ASP . 31267 1 61 59 PRO . 31267 1 62 60 ASN . 31267 1 63 61 CYS . 31267 1 64 62 SER . 31267 1 65 63 CYS . 31267 1 66 64 ALA . 31267 1 67 65 THR . 31267 1 68 66 GLY . 31267 1 69 67 GLY . 31267 1 70 68 SER . 31267 1 71 69 CYS . 31267 1 72 70 THR . 31267 1 73 71 CYS . 31267 1 74 72 THR . 31267 1 75 73 GLY . 31267 1 76 74 SER . 31267 1 77 75 CYS . 31267 1 78 76 LYS . 31267 1 79 77 CYS . 31267 1 80 78 LYS . 31267 1 81 79 GLU . 31267 1 82 80 CYS . 31267 1 83 81 LYS . 31267 1 84 82 CYS . 31267 1 85 83 THR . 31267 1 86 84 SER . 31267 1 87 85 CYS . 31267 1 88 86 LYS . 31267 1 89 87 LYS . 31267 1 90 88 SER . 31267 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 31267 1 . PRO 2 2 31267 1 . MET 3 3 31267 1 . GLN 4 4 31267 1 . TYR 5 5 31267 1 . LYS 6 6 31267 1 . LEU 7 7 31267 1 . ALA 8 8 31267 1 . LEU 9 9 31267 1 . ASN 10 10 31267 1 . GLY 11 11 31267 1 . LYS 12 12 31267 1 . THR 13 13 31267 1 . LEU 14 14 31267 1 . LYS 15 15 31267 1 . GLY 16 16 31267 1 . GLU 17 17 31267 1 . THR 18 18 31267 1 . THR 19 19 31267 1 . THR 20 20 31267 1 . GLU 21 21 31267 1 . ALA 22 22 31267 1 . VAL 23 23 31267 1 . ASP 24 24 31267 1 . ALA 25 25 31267 1 . ALA 26 26 31267 1 . THR 27 27 31267 1 . ALA 28 28 31267 1 . GLU 29 29 31267 1 . LYS 30 30 31267 1 . VAL 31 31 31267 1 . PHE 32 32 31267 1 . LYS 33 33 31267 1 . GLN 34 34 31267 1 . TYR 35 35 31267 1 . ALA 36 36 31267 1 . ASN 37 37 31267 1 . ASP 38 38 31267 1 . ASN 39 39 31267 1 . GLY 40 40 31267 1 . VAL 41 41 31267 1 . ASP 42 42 31267 1 . GLY 43 43 31267 1 . GLU 44 44 31267 1 . TRP 45 45 31267 1 . THR 46 46 31267 1 . TYR 47 47 31267 1 . ASP 48 48 31267 1 . ASP 49 49 31267 1 . ALA 50 50 31267 1 . THR 51 51 31267 1 . LYS 52 52 31267 1 . THR 53 53 31267 1 . PHE 54 54 31267 1 . THR 55 55 31267 1 . VAL 56 56 31267 1 . THR 57 57 31267 1 . GLU 58 58 31267 1 . MET 59 59 31267 1 . ASP 60 60 31267 1 . PRO 61 61 31267 1 . ASN 62 62 31267 1 . CYS 63 63 31267 1 . SER 64 64 31267 1 . CYS 65 65 31267 1 . ALA 66 66 31267 1 . THR 67 67 31267 1 . GLY 68 68 31267 1 . GLY 69 69 31267 1 . SER 70 70 31267 1 . CYS 71 71 31267 1 . THR 72 72 31267 1 . CYS 73 73 31267 1 . THR 74 74 31267 1 . GLY 75 75 31267 1 . SER 76 76 31267 1 . CYS 77 77 31267 1 . LYS 78 78 31267 1 . CYS 79 79 31267 1 . LYS 80 80 31267 1 . GLU 81 81 31267 1 . CYS 82 82 31267 1 . LYS 83 83 31267 1 . CYS 84 84 31267 1 . THR 85 85 31267 1 . SER 86 86 31267 1 . CYS 87 87 31267 1 . LYS 88 88 31267 1 . LYS 89 89 31267 1 . SER 90 90 31267 1 stop_ save_ save_entity_CU1 _Entity.Sf_category entity _Entity.Sf_framecode entity_CU1 _Entity.Entry_ID 31267 _Entity.ID 2 _Entity.BMRB_code CU1 _Entity.Name entity_CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COPPER (I) ION' BMRB 31267 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (I) ION' BMRB 31267 2 CU1 'Three letter code' 31267 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CU1 $chem_comp_CU1 31267 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 31267 _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 . . . . . . . . . . . 'spg, MT1A, MT1S' . 31267 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 31267 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 31267 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 31267 _Chem_comp.ID CU1 _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU1 _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cu/q+1 InChI InChI 1.03 31267 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 31267 CU1 [Cu+] SMILES ACDLabs 10.04 31267 CU1 [Cu+] SMILES CACTVS 3.341 31267 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 31267 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 31267 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31267 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31267 CU1 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 31267 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU CU CU CU . CU . . N 1 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31267 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31267 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 440.7 uM [U-100% 13C; U-100% 15N] GB1BMT, 8.5 mM Ammonium formate, 0.9 mM TCEP, 2.6 mM [(CH3CN)4Cu]PF6, 0.5 mM DSS, 0.5 mM Imidazole, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB1BMT '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 440.7 . . uM 10 . . . 31267 1 2 'Ammonium formate' 'natural abundance' . . . . . . 8.5 . . mM . . . . 31267 1 3 TCEP 'natural abundance' . . . . . . 0.9 . . mM . . . . 31267 1 4 [(CH3CN)4Cu]PF6 'natural abundance' . . . . . . 2.6 . . mM . . . . 31267 1 5 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 31267 1 6 Imidazole 'natural abundance' . . . . . . 0.5 . . mM . . . . 31267 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31267 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 237.9 uM [U-100% 13C; U-100% 15N] GB1BMT, 8.5 mM Ammonium formate, 0.9 mM TCEP, 1.4 mM [(CH3CN)4Cu]PF6, 0.5 mM DSS, 0.5 mM imidazole, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB1BMT '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 237.9 . . uM 10 . . . 31267 2 2 'Ammonium formate' 'natural abundance' . . . . . . 8.5 . . mM . . . . 31267 2 3 TCEP 'natural abundance' . . . . . . 0.9 . . mM . . . . 31267 2 4 [(CH3CN)4Cu]PF6 'natural abundance' . . . . . . 1.4 . . mM . . . . 31267 2 5 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 31267 2 6 imidazole 'natural abundance' . . . . . . 0.5 . . mM . . . . 31267 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31267 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 237.9 uM [U-100% 13C; U-100% 15N] GB1BMT, 0.9 mM TCEP, 1.4 mM [(CH3CN)4Cu]PF6, 0.5 mM DSS, 0.5 mM imidazole, 8.5 mM TRIS, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 GB1BMT '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 237.9 . . uM 10 . . . 31267 3 2 TCEP 'natural abundance' . . . . . . 0.9 . . mM . . . . 31267 3 3 [(CH3CN)4Cu]PF6 'natural abundance' . . . . . . 1.4 . . mM . . . . 31267 3 4 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 31267 3 5 imidazole 'natural abundance' . . . . . . 0.5 . . mM . . . . 31267 3 6 TRIS 'natural abundance' . . . . . . 8.5 . . mM . . . . 31267 3 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 31267 _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' 8.5 . mM 31267 1 pH 6.6 . pH 31267 1 pressure 1 . atm 31267 1 temperature 283 . K 31267 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31267 _Sample_condition_list.ID 2 _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' 8.5 . mM 31267 2 pH 6.6 . pH 31267 2 pressure 1 . atm 31267 2 temperature 283 . K 31267 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31267 _Software.ID 1 _Software.Type . _Software.Name VnmrJ _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 31267 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31267 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31267 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 4.4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31267 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31267 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31267 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 11.3 _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' . . 31267 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31267 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31267 _Software.ID 4 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b27 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 31267 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31267 4 'peak picking' . 31267 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31267 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31267 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31267 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 31267 _Software.ID 6 _Software.Type . _Software.Name CNS _Software.Version 1.3 _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' . . 31267 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31267 6 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 31267 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31267 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31267 _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 INOVA . 600 . . . 31267 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 31267 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 31267 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31267 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31267 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31267 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31267 1 5 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31267 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31267 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31267 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31267 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31267 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31267 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 31267 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31267 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 31267 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31267 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 31267 _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-15N HSQC' . . . 31267 1 2 '3D HNCACB' . . . 31267 1 3 '3D CBCA(CO)NH' . . . 31267 1 4 '3D HNCA' . . . 31267 1 5 '3D H(CCO)NH' . . . 31267 1 6 '2D 1H-15N HSQC' . . . 31267 1 7 '3D 1H-15N NOESY' . . . 31267 1 8 '3D 1H-15N TOCSY' . . . 31267 1 9 '2D 1H-13C HSQC' . . . 31267 1 10 '3D 1H-13C NOESY' . . . 31267 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 59 59 MET H H 1 8.7700 0.0000 . 1 . . . . A 57 MET H . 31267 1 2 . 1 . 1 59 59 MET HA H 1 4.5940 0.0000 . 1 . . . . A 57 MET HA . 31267 1 3 . 1 . 1 59 59 MET HB2 H 1 2.0770 0.0000 . 2 . . . . A 57 MET HB2 . 31267 1 4 . 1 . 1 59 59 MET HB3 H 1 1.9740 0.0000 . 2 . . . . A 57 MET HB3 . 31267 1 5 . 1 . 1 59 59 MET HG2 H 1 2.5980 0.0000 . 2 . . . . A 57 MET HG2 . 31267 1 6 . 1 . 1 59 59 MET HG3 H 1 2.5380 0.0000 . 2 . . . . A 57 MET HG3 . 31267 1 7 . 1 . 1 59 59 MET CA C 13 54.4617 0.0000 . 1 . . . . A 57 MET CA . 31267 1 8 . 1 . 1 59 59 MET CB C 13 33.8173 0.0000 . 1 . . . . A 57 MET CB . 31267 1 9 . 1 . 1 59 59 MET CG C 13 31.7190 0.0000 . 1 . . . . A 57 MET CG . 31267 1 10 . 1 . 1 59 59 MET N N 15 123.9740 0.0000 . 1 . . . . A 57 MET N . 31267 1 11 . 1 . 1 60 60 ASP H H 1 8.6720 0.0000 . 1 . . . . A 58 ASP H . 31267 1 12 . 1 . 1 60 60 ASP HA H 1 4.8400 0.0000 . 1 . . . . A 58 ASP HA . 31267 1 13 . 1 . 1 60 60 ASP HB2 H 1 2.7780 0.0000 . 2 . . . . A 58 ASP HB2 . 31267 1 14 . 1 . 1 60 60 ASP HB3 H 1 2.3420 0.0000 . 2 . . . . A 58 ASP HB3 . 31267 1 15 . 1 . 1 60 60 ASP CA C 13 52.5779 0.0000 . 1 . . . . A 58 ASP CA . 31267 1 16 . 1 . 1 60 60 ASP CB C 13 40.7221 0.0000 . 1 . . . . A 58 ASP CB . 31267 1 17 . 1 . 1 60 60 ASP N N 15 123.5860 0.0000 . 1 . . . . A 58 ASP N . 31267 1 18 . 1 . 1 61 61 PRO HA H 1 4.3660 0.0000 . 1 . . . . A 59 PRO HA . 31267 1 19 . 1 . 1 61 61 PRO HB2 H 1 2.2860 0.0000 . 2 . . . . A 59 PRO HB2 . 31267 1 20 . 1 . 1 61 61 PRO HB3 H 1 1.9710 0.0000 . 2 . . . . A 59 PRO HB3 . 31267 1 21 . 1 . 1 61 61 PRO HG2 H 1 2.0410 0.0000 . 2 . . . . A 59 PRO HG2 . 31267 1 22 . 1 . 1 61 61 PRO HG3 H 1 1.9210 0.0000 . 2 . . . . A 59 PRO HG3 . 31267 1 23 . 1 . 1 61 61 PRO HD2 H 1 3.7870 0.0000 . 2 . . . . A 59 PRO HD2 . 31267 1 24 . 1 . 1 61 61 PRO HD3 H 1 3.8320 0.0000 . 2 . . . . A 59 PRO HD3 . 31267 1 25 . 1 . 1 61 61 PRO CA C 13 63.0891 0.0000 . 1 . . . . A 59 PRO CA . 31267 1 26 . 1 . 1 61 61 PRO CB C 13 32.1853 0.0000 . 1 . . . . A 59 PRO CB . 31267 1 27 . 1 . 1 61 61 PRO CG C 13 27.0210 0.0000 . 1 . . . . A 59 PRO CG . 31267 1 28 . 1 . 1 61 61 PRO CD C 13 50.4270 0.0000 . 1 . . . . A 59 PRO CD . 31267 1 29 . 1 . 1 62 62 ASN H H 1 8.5660 0.0000 . 1 . . . . A 60 ASN H . 31267 1 30 . 1 . 1 62 62 ASN HA H 1 4.5980 0.0000 . 1 . . . . A 60 ASN HA . 31267 1 31 . 1 . 1 62 62 ASN HB2 H 1 2.7070 0.0000 . 2 . . . . A 60 ASN HB2 . 31267 1 32 . 1 . 1 62 62 ASN HB3 H 1 2.6822 0.0000 . 2 . . . . A 60 ASN HB3 . 31267 1 33 . 1 . 1 62 62 ASN HD21 H 1 7.7130 0.0000 . 2 . . . . A 60 ASN HD21 . 31267 1 34 . 1 . 1 62 62 ASN HD22 H 1 6.9810 0.0000 . 2 . . . . A 60 ASN HD22 . 31267 1 35 . 1 . 1 62 62 ASN CA C 13 53.2572 0.0000 . 1 . . . . A 60 ASN CA . 31267 1 36 . 1 . 1 62 62 ASN CB C 13 39.2097 0.0000 . 1 . . . . A 60 ASN CB . 31267 1 37 . 1 . 1 62 62 ASN N N 15 119.9270 0.0000 . 1 . . . . A 60 ASN N . 31267 1 38 . 1 . 1 62 62 ASN ND2 N 15 113.8200 0.0000 . 1 . . . . A 60 ASN ND2 . 31267 1 39 . 1 . 1 63 63 CYS H H 1 8.3130 0.0000 . 1 . . . . A 61 CYS H . 31267 1 40 . 1 . 1 63 63 CYS HA H 1 4.4010 0.0000 . 1 . . . . A 61 CYS HA . 31267 1 41 . 1 . 1 63 63 CYS HB2 H 1 3.1420 0.0000 . 2 . . . . A 61 CYS HB2 . 31267 1 42 . 1 . 1 63 63 CYS HB3 H 1 3.0710 0.0000 . 2 . . . . A 61 CYS HB3 . 31267 1 43 . 1 . 1 63 63 CYS CA C 13 59.8472 0.0000 . 1 . . . . A 61 CYS CA . 31267 1 44 . 1 . 1 63 63 CYS CB C 13 36.6027 0.0000 . 1 . . . . A 61 CYS CB . 31267 1 45 . 1 . 1 63 63 CYS N N 15 124.5500 0.0000 . 1 . . . . A 61 CYS N . 31267 1 46 . 1 . 1 64 64 SER H H 1 9.1140 0.0000 . 1 . . . . A 62 SER H . 31267 1 47 . 1 . 1 64 64 SER HA H 1 4.9240 0.0000 . 1 . . . . A 62 SER HA . 31267 1 48 . 1 . 1 64 64 SER HB2 H 1 4.0010 0.0000 . 2 . . . . A 62 SER HB2 . 31267 1 49 . 1 . 1 64 64 SER HB3 H 1 3.8850 0.0000 . 2 . . . . A 62 SER HB3 . 31267 1 50 . 1 . 1 64 64 SER CA C 13 57.3337 0.0000 . 1 . . . . A 62 SER CA . 31267 1 51 . 1 . 1 64 64 SER CB C 13 63.1239 0.0000 . 1 . . . . A 62 SER CB . 31267 1 52 . 1 . 1 64 64 SER N N 15 125.4140 0.0000 . 1 . . . . A 62 SER N . 31267 1 53 . 1 . 1 65 65 CYS H H 1 9.4890 0.0000 . 1 . . . . A 63 CYS H . 31267 1 54 . 1 . 1 65 65 CYS HA H 1 4.5930 0.0000 . 1 . . . . A 63 CYS HA . 31267 1 55 . 1 . 1 65 65 CYS HB2 H 1 3.3450 0.0000 . 2 . . . . A 63 CYS HB2 . 31267 1 56 . 1 . 1 65 65 CYS HB3 H 1 2.7420 0.0000 . 2 . . . . A 63 CYS HB3 . 31267 1 57 . 1 . 1 65 65 CYS CA C 13 61.6010 0.0000 . 1 . . . . A 63 CYS CA . 31267 1 58 . 1 . 1 65 65 CYS CB C 13 34.8097 0.0000 . 1 . . . . A 63 CYS CB . 31267 1 59 . 1 . 1 65 65 CYS N N 15 127.9040 0.0000 . 1 . . . . A 63 CYS N . 31267 1 60 . 1 . 1 66 66 ALA H H 1 8.4950 0.0000 . 1 . . . . A 64 ALA H . 31267 1 61 . 1 . 1 66 66 ALA HA H 1 4.2390 0.0000 . 1 . . . . A 64 ALA HA . 31267 1 62 . 1 . 1 66 66 ALA HB1 H 1 1.5660 0.0000 . 1 . . . . A 64 ALA HB1 . 31267 1 63 . 1 . 1 66 66 ALA HB2 H 1 1.5660 0.0000 . 1 . . . . A 64 ALA HB2 . 31267 1 64 . 1 . 1 66 66 ALA HB3 H 1 1.5660 0.0000 . 1 . . . . A 64 ALA HB3 . 31267 1 65 . 1 . 1 66 66 ALA CA C 13 60.9531 0.0000 . 1 . . . . A 64 ALA CA . 31267 1 66 . 1 . 1 66 66 ALA CB C 13 19.9200 0.0000 . 1 . . . . A 64 ALA CB . 31267 1 67 . 1 . 1 66 66 ALA N N 15 125.6380 0.0000 . 1 . . . . A 64 ALA N . 31267 1 68 . 1 . 1 67 67 THR H H 1 7.7650 0.0000 . 1 . . . . A 65 THR H . 31267 1 69 . 1 . 1 67 67 THR HA H 1 4.5960 0.0000 . 1 . . . . A 65 THR HA . 31267 1 70 . 1 . 1 67 67 THR HG21 H 1 1.1110 0.0000 . 1 . . . . A 65 THR HG21 . 31267 1 71 . 1 . 1 67 67 THR HG22 H 1 1.1110 0.0000 . 1 . . . . A 65 THR HG22 . 31267 1 72 . 1 . 1 67 67 THR HG23 H 1 1.1110 0.0000 . 1 . . . . A 65 THR HG23 . 31267 1 73 . 1 . 1 67 67 THR CA C 13 59.8950 0.0000 . 1 . . . . A 65 THR CA . 31267 1 74 . 1 . 1 67 67 THR CB C 13 68.1768 0.0000 . 1 . . . . A 65 THR CB . 31267 1 75 . 1 . 1 67 67 THR CG2 C 13 21.4620 0.0000 . 1 . . . . A 65 THR CG2 . 31267 1 76 . 1 . 1 67 67 THR N N 15 105.9880 0.0000 . 1 . . . . A 65 THR N . 31267 1 77 . 1 . 1 68 68 GLY H H 1 7.6180 0.0000 . 1 . . . . A 66 GLY H . 31267 1 78 . 1 . 1 68 68 GLY HA2 H 1 4.3630 0.0000 . 2 . . . . A 66 GLY HA2 . 31267 1 79 . 1 . 1 68 68 GLY HA3 H 1 3.7330 0.0000 . 2 . . . . A 66 GLY HA3 . 31267 1 80 . 1 . 1 68 68 GLY CA C 13 45.2896 0.0000 . 1 . . . . A 66 GLY CA . 31267 1 81 . 1 . 1 68 68 GLY N N 15 108.0870 0.0000 . 1 . . . . A 66 GLY N . 31267 1 82 . 1 . 1 69 69 GLY H H 1 7.8690 0.0000 . 1 . . . . A 67 GLY H . 31267 1 83 . 1 . 1 69 69 GLY HA2 H 1 4.1260 0.0000 . 2 . . . . A 67 GLY HA2 . 31267 1 84 . 1 . 1 69 69 GLY HA3 H 1 3.6500 0.0000 . 2 . . . . A 67 GLY HA3 . 31267 1 85 . 1 . 1 69 69 GLY CA C 13 43.9027 0.0000 . 1 . . . . A 67 GLY CA . 31267 1 86 . 1 . 1 69 69 GLY N N 15 109.1800 0.0000 . 1 . . . . A 67 GLY N . 31267 1 87 . 1 . 1 70 70 SER H H 1 8.3900 0.0000 . 1 . . . . A 68 SER H . 31267 1 88 . 1 . 1 70 70 SER HA H 1 4.2780 0.0000 . 1 . . . . A 68 SER HA . 31267 1 89 . 1 . 1 70 70 SER HB2 H 1 3.7610 0.0000 . 2 . . . . A 68 SER HB2 . 31267 1 90 . 1 . 1 70 70 SER HB3 H 1 3.6880 0.0000 . 2 . . . . A 68 SER HB3 . 31267 1 91 . 1 . 1 70 70 SER CA C 13 58.3918 0.0000 . 1 . . . . A 68 SER CA . 31267 1 92 . 1 . 1 70 70 SER CB C 13 63.2916 0.0000 . 1 . . . . A 68 SER CB . 31267 1 93 . 1 . 1 70 70 SER N N 15 115.3140 0.0000 . 1 . . . . A 68 SER N . 31267 1 94 . 1 . 1 71 71 CYS H H 1 8.8070 0.0000 . 1 . . . . A 69 CYS H . 31267 1 95 . 1 . 1 71 71 CYS HA H 1 5.3820 0.0000 . 1 . . . . A 69 CYS HA . 31267 1 96 . 1 . 1 71 71 CYS HB2 H 1 2.9510 0.0000 . 2 . . . . A 69 CYS HB2 . 31267 1 97 . 1 . 1 71 71 CYS HB3 H 1 2.7350 0.0000 . 2 . . . . A 69 CYS HB3 . 31267 1 98 . 1 . 1 71 71 CYS CA C 13 58.4470 0.0000 . 1 . . . . A 69 CYS CA . 31267 1 99 . 1 . 1 71 71 CYS CB C 13 34.9871 0.0000 . 1 . . . . A 69 CYS CB . 31267 1 100 . 1 . 1 71 71 CYS N N 15 126.5210 0.0000 . 1 . . . . A 69 CYS N . 31267 1 101 . 1 . 1 72 72 THR H H 1 7.8910 0.0000 . 1 . . . . A 70 THR H . 31267 1 102 . 1 . 1 72 72 THR HA H 1 4.5010 0.0000 . 1 . . . . A 70 THR HA . 31267 1 103 . 1 . 1 72 72 THR HB H 1 4.6610 0.0000 . 1 . . . . A 70 THR HB . 31267 1 104 . 1 . 1 72 72 THR HG21 H 1 1.1970 0.0000 . 1 . . . . A 70 THR HG21 . 31267 1 105 . 1 . 1 72 72 THR HG22 H 1 1.1970 0.0000 . 1 . . . . A 70 THR HG22 . 31267 1 106 . 1 . 1 72 72 THR HG23 H 1 1.1970 0.0000 . 1 . . . . A 70 THR HG23 . 31267 1 107 . 1 . 1 72 72 THR CA C 13 60.7162 0.0000 . 1 . . . . A 70 THR CA . 31267 1 108 . 1 . 1 72 72 THR CB C 13 68.4853 0.0000 . 1 . . . . A 70 THR CB . 31267 1 109 . 1 . 1 72 72 THR CG2 C 13 21.2630 0.0000 . 1 . . . . A 70 THR CG2 . 31267 1 110 . 1 . 1 72 72 THR N N 15 121.5910 0.0000 . 1 . . . . A 70 THR N . 31267 1 111 . 1 . 1 73 73 CYS H H 1 9.1960 0.0000 . 1 . . . . A 71 CYS H . 31267 1 112 . 1 . 1 73 73 CYS HA H 1 4.2210 0.0000 . 1 . . . . A 71 CYS HA . 31267 1 113 . 1 . 1 73 73 CYS HB2 H 1 3.1110 0.0000 . 2 . . . . A 71 CYS HB2 . 31267 1 114 . 1 . 1 73 73 CYS HB3 H 1 2.7260 0.0000 . 2 . . . . A 71 CYS HB3 . 31267 1 115 . 1 . 1 73 73 CYS CA C 13 61.0496 0.0000 . 1 . . . . A 71 CYS CA . 31267 1 116 . 1 . 1 73 73 CYS CB C 13 33.7861 0.0000 . 1 . . . . A 71 CYS CB . 31267 1 117 . 1 . 1 73 73 CYS N N 15 128.8870 0.0000 . 1 . . . . A 71 CYS N . 31267 1 118 . 1 . 1 74 74 THR H H 1 8.7130 0.0000 . 1 . . . . A 72 THR H . 31267 1 119 . 1 . 1 74 74 THR HA H 1 4.3350 0.0000 . 1 . . . . A 72 THR HA . 31267 1 120 . 1 . 1 74 74 THR HB H 1 4.3350 0.0000 . 1 . . . . A 72 THR HB . 31267 1 121 . 1 . 1 74 74 THR HG21 H 1 1.1470 0.0000 . 1 . . . . A 72 THR HG21 . 31267 1 122 . 1 . 1 74 74 THR HG22 H 1 1.1470 0.0000 . 1 . . . . A 72 THR HG22 . 31267 1 123 . 1 . 1 74 74 THR HG23 H 1 1.1470 0.0000 . 1 . . . . A 72 THR HG23 . 31267 1 124 . 1 . 1 74 74 THR CA C 13 61.1145 0.0000 . 1 . . . . A 72 THR CA . 31267 1 125 . 1 . 1 74 74 THR CB C 13 69.1953 0.0000 . 1 . . . . A 72 THR CB . 31267 1 126 . 1 . 1 74 74 THR CG2 C 13 21.3850 0.0000 . 1 . . . . A 72 THR CG2 . 31267 1 127 . 1 . 1 74 74 THR N N 15 115.4220 0.0000 . 1 . . . . A 72 THR N . 31267 1 128 . 1 . 1 75 75 GLY H H 1 8.5210 0.0000 . 1 . . . . A 73 GLY H . 31267 1 129 . 1 . 1 75 75 GLY HA2 H 1 4.1980 0.0000 . 2 . . . . A 73 GLY HA2 . 31267 1 130 . 1 . 1 75 75 GLY HA3 H 1 3.7240 0.0000 . 2 . . . . A 73 GLY HA3 . 31267 1 131 . 1 . 1 75 75 GLY CA C 13 45.6973 0.0000 . 1 . . . . A 73 GLY CA . 31267 1 132 . 1 . 1 75 75 GLY N N 15 111.6700 0.0000 . 1 . . . . A 73 GLY N . 31267 1 133 . 1 . 1 76 76 SER H H 1 7.9070 0.0000 . 1 . . . . A 74 SER H . 31267 1 134 . 1 . 1 76 76 SER HA H 1 4.4700 0.0000 . 1 . . . . A 74 SER HA . 31267 1 135 . 1 . 1 76 76 SER HB2 H 1 3.7870 0.0000 . 2 . . . . A 74 SER HB2 . 31267 1 136 . 1 . 1 76 76 SER HB3 H 1 3.6870 0.0000 . 2 . . . . A 74 SER HB3 . 31267 1 137 . 1 . 1 76 76 SER CA C 13 56.7756 0.0000 . 1 . . . . A 74 SER CA . 31267 1 138 . 1 . 1 76 76 SER CB C 13 63.5375 0.0000 . 1 . . . . A 74 SER CB . 31267 1 139 . 1 . 1 76 76 SER N N 15 116.3600 0.0000 . 1 . . . . A 74 SER N . 31267 1 140 . 1 . 1 77 77 CYS H H 1 8.3970 0.0000 . 1 . . . . A 75 CYS H . 31267 1 141 . 1 . 1 77 77 CYS HA H 1 4.6280 0.0000 . 1 . . . . A 75 CYS HA . 31267 1 142 . 1 . 1 77 77 CYS HB2 H 1 3.1320 0.0000 . 2 . . . . A 75 CYS HB2 . 31267 1 143 . 1 . 1 77 77 CYS HB3 H 1 2.8060 0.0000 . 2 . . . . A 75 CYS HB3 . 31267 1 144 . 1 . 1 77 77 CYS CA C 13 60.0873 0.0000 . 1 . . . . A 75 CYS CA . 31267 1 145 . 1 . 1 77 77 CYS CB C 13 36.2096 0.0000 . 1 . . . . A 75 CYS CB . 31267 1 146 . 1 . 1 77 77 CYS N N 15 124.4120 0.0000 . 1 . . . . A 75 CYS N . 31267 1 147 . 1 . 1 78 78 LYS H H 1 9.1120 0.0000 . 1 . . . . A 76 LYS H . 31267 1 148 . 1 . 1 78 78 LYS HA H 1 4.6320 0.0000 . 1 . . . . A 76 LYS HA . 31267 1 149 . 1 . 1 78 78 LYS HB2 H 1 2.0880 0.0000 . 2 . . . . A 76 LYS HB2 . 31267 1 150 . 1 . 1 78 78 LYS HB3 H 1 1.6320 0.0000 . 2 . . . . A 76 LYS HB3 . 31267 1 151 . 1 . 1 78 78 LYS HG2 H 1 1.4300 0.0000 . 2 . . . . A 76 LYS HG2 . 31267 1 152 . 1 . 1 78 78 LYS HG3 H 1 1.4300 0.0000 . 2 . . . . A 76 LYS HG3 . 31267 1 153 . 1 . 1 78 78 LYS HD2 H 1 1.6430 0.0000 . 2 . . . . A 76 LYS HD2 . 31267 1 154 . 1 . 1 78 78 LYS HD3 H 1 1.6430 0.0000 . 2 . . . . A 76 LYS HD3 . 31267 1 155 . 1 . 1 78 78 LYS HE2 H 1 2.9430 0.0000 . 2 . . . . A 76 LYS HE2 . 31267 1 156 . 1 . 1 78 78 LYS HE3 H 1 2.9430 0.0000 . 2 . . . . A 76 LYS HE3 . 31267 1 157 . 1 . 1 78 78 LYS CA C 13 54.7863 0.0000 . 1 . . . . A 76 LYS CA . 31267 1 158 . 1 . 1 78 78 LYS CB C 13 32.4782 0.0000 . 1 . . . . A 76 LYS CB . 31267 1 159 . 1 . 1 78 78 LYS CG C 13 24.4240 0.0000 . 1 . . . . A 76 LYS CG . 31267 1 160 . 1 . 1 78 78 LYS CD C 13 28.5800 0.0000 . 1 . . . . A 76 LYS CD . 31267 1 161 . 1 . 1 78 78 LYS N N 15 129.6690 0.0000 . 1 . . . . A 76 LYS N . 31267 1 162 . 1 . 1 79 79 CYS H H 1 8.7980 0.0000 . 1 . . . . A 77 CYS H . 31267 1 163 . 1 . 1 79 79 CYS HA H 1 3.9820 0.0000 . 1 . . . . A 77 CYS HA . 31267 1 164 . 1 . 1 79 79 CYS HB2 H 1 2.8980 0.0000 . 2 . . . . A 77 CYS HB2 . 31267 1 165 . 1 . 1 79 79 CYS HB3 H 1 2.7350 0.0000 . 2 . . . . A 77 CYS HB3 . 31267 1 166 . 1 . 1 79 79 CYS CA C 13 61.3836 0.0000 . 1 . . . . A 77 CYS CA . 31267 1 167 . 1 . 1 79 79 CYS CB C 13 35.1897 0.0000 . 1 . . . . A 77 CYS CB . 31267 1 168 . 1 . 1 79 79 CYS N N 15 124.6810 0.0000 . 1 . . . . A 77 CYS N . 31267 1 169 . 1 . 1 80 80 LYS H H 1 8.7840 0.0000 . 1 . . . . A 78 LYS H . 31267 1 170 . 1 . 1 80 80 LYS HA H 1 4.0020 0.0000 . 1 . . . . A 78 LYS HA . 31267 1 171 . 1 . 1 80 80 LYS HB2 H 1 1.8060 0.0000 . 2 . . . . A 78 LYS HB2 . 31267 1 172 . 1 . 1 80 80 LYS HB3 H 1 1.7900 0.0000 . 2 . . . . A 78 LYS HB3 . 31267 1 173 . 1 . 1 80 80 LYS HG2 H 1 1.4460 0.0000 . 2 . . . . A 78 LYS HG2 . 31267 1 174 . 1 . 1 80 80 LYS HG3 H 1 1.4460 0.0000 . 2 . . . . A 78 LYS HG3 . 31267 1 175 . 1 . 1 80 80 LYS HD2 H 1 1.5560 0.0000 . 2 . . . . A 78 LYS HD2 . 31267 1 176 . 1 . 1 80 80 LYS HD3 H 1 1.5560 0.0000 . 2 . . . . A 78 LYS HD3 . 31267 1 177 . 1 . 1 80 80 LYS HE2 H 1 3.0140 0.0000 . 2 . . . . A 78 LYS HE2 . 31267 1 178 . 1 . 1 80 80 LYS HE3 H 1 3.0140 0.0000 . 2 . . . . A 78 LYS HE3 . 31267 1 179 . 1 . 1 80 80 LYS CA C 13 58.4147 0.0000 . 1 . . . . A 78 LYS CA . 31267 1 180 . 1 . 1 80 80 LYS CB C 13 32.5158 0.0000 . 1 . . . . A 78 LYS CB . 31267 1 181 . 1 . 1 80 80 LYS CG C 13 25.1470 0.0000 . 1 . . . . A 78 LYS CG . 31267 1 182 . 1 . 1 80 80 LYS CD C 13 28.8490 0.0000 . 1 . . . . A 78 LYS CD . 31267 1 183 . 1 . 1 80 80 LYS N N 15 126.2880 0.0000 . 1 . . . . A 78 LYS N . 31267 1 184 . 1 . 1 81 81 GLU H H 1 8.3570 0.0000 . 1 . . . . A 79 GLU H . 31267 1 185 . 1 . 1 81 81 GLU HA H 1 4.3090 0.0000 . 1 . . . . A 79 GLU HA . 31267 1 186 . 1 . 1 81 81 GLU HB2 H 1 1.7380 0.0000 . 2 . . . . A 79 GLU HB2 . 31267 1 187 . 1 . 1 81 81 GLU HB3 H 1 1.9460 0.0000 . 2 . . . . A 79 GLU HB3 . 31267 1 188 . 1 . 1 81 81 GLU HG2 H 1 2.0540 0.0000 . 2 . . . . A 79 GLU HG2 . 31267 1 189 . 1 . 1 81 81 GLU HG3 H 1 2.0540 0.0000 . 2 . . . . A 79 GLU HG3 . 31267 1 190 . 1 . 1 81 81 GLU CA C 13 54.4320 0.0000 . 1 . . . . A 79 GLU CA . 31267 1 191 . 1 . 1 81 81 GLU CB C 13 29.8214 0.0000 . 1 . . . . A 79 GLU CB . 31267 1 192 . 1 . 1 81 81 GLU CG C 13 36.3130 0.0000 . 1 . . . . A 79 GLU CG . 31267 1 193 . 1 . 1 81 81 GLU N N 15 119.6300 0.0000 . 1 . . . . A 79 GLU N . 31267 1 194 . 1 . 1 82 82 CYS H H 1 7.6610 0.0000 . 1 . . . . A 80 CYS H . 31267 1 195 . 1 . 1 82 82 CYS HA H 1 4.4710 0.0000 . 1 . . . . A 80 CYS HA . 31267 1 196 . 1 . 1 82 82 CYS HB2 H 1 2.8800 0.0000 . 2 . . . . A 80 CYS HB2 . 31267 1 197 . 1 . 1 82 82 CYS HB3 H 1 2.8030 0.0000 . 2 . . . . A 80 CYS HB3 . 31267 1 198 . 1 . 1 82 82 CYS CA C 13 59.0521 0.0000 . 1 . . . . A 80 CYS CA . 31267 1 199 . 1 . 1 82 82 CYS CB C 13 35.7337 0.0000 . 1 . . . . A 80 CYS CB . 31267 1 200 . 1 . 1 82 82 CYS N N 15 120.9640 0.0000 . 1 . . . . A 80 CYS N . 31267 1 201 . 1 . 1 83 83 LYS H H 1 7.5500 0.0000 . 1 . . . . A 81 LYS H . 31267 1 202 . 1 . 1 83 83 LYS HA H 1 4.6100 0.0000 . 1 . . . . A 81 LYS HA . 31267 1 203 . 1 . 1 83 83 LYS HB2 H 1 2.1130 0.0000 . 2 . . . . A 81 LYS HB2 . 31267 1 204 . 1 . 1 83 83 LYS HB3 H 1 1.8770 0.0000 . 2 . . . . A 81 LYS HB3 . 31267 1 205 . 1 . 1 83 83 LYS HG2 H 1 1.4480 0.0000 . 2 . . . . A 81 LYS HG2 . 31267 1 206 . 1 . 1 83 83 LYS HG3 H 1 1.4480 0.0000 . 2 . . . . A 81 LYS HG3 . 31267 1 207 . 1 . 1 83 83 LYS HD2 H 1 1.6880 0.0000 . 2 . . . . A 81 LYS HD2 . 31267 1 208 . 1 . 1 83 83 LYS HD3 H 1 1.6880 0.0000 . 2 . . . . A 81 LYS HD3 . 31267 1 209 . 1 . 1 83 83 LYS HE2 H 1 2.9820 0.0000 . 2 . . . . A 81 LYS HE2 . 31267 1 210 . 1 . 1 83 83 LYS HE3 H 1 2.9820 0.0000 . 2 . . . . A 81 LYS HE3 . 31267 1 211 . 1 . 1 83 83 LYS CA C 13 55.2438 0.0000 . 1 . . . . A 81 LYS CA . 31267 1 212 . 1 . 1 83 83 LYS CB C 13 32.7861 0.0000 . 1 . . . . A 81 LYS CB . 31267 1 213 . 1 . 1 83 83 LYS CG C 13 25.3220 0.0000 . 1 . . . . A 81 LYS CG . 31267 1 214 . 1 . 1 83 83 LYS CD C 13 28.5690 0.0000 . 1 . . . . A 81 LYS CD . 31267 1 215 . 1 . 1 83 83 LYS CE C 13 42.4580 0.0000 . 1 . . . . A 81 LYS CE . 31267 1 216 . 1 . 1 83 83 LYS N N 15 131.7420 0.0000 . 1 . . . . A 81 LYS N . 31267 1 217 . 1 . 1 84 84 CYS H H 1 8.7290 0.0000 . 1 . . . . A 82 CYS H . 31267 1 218 . 1 . 1 84 84 CYS HA H 1 4.0390 0.0000 . 1 . . . . A 82 CYS HA . 31267 1 219 . 1 . 1 84 84 CYS HB2 H 1 3.0640 0.0000 . 2 . . . . A 82 CYS HB2 . 31267 1 220 . 1 . 1 84 84 CYS HB3 H 1 3.1680 0.0000 . 2 . . . . A 82 CYS HB3 . 31267 1 221 . 1 . 1 84 84 CYS CA C 13 60.6372 0.0000 . 1 . . . . A 82 CYS CA . 31267 1 222 . 1 . 1 84 84 CYS CB C 13 35.6515 0.0000 . 1 . . . . A 82 CYS CB . 31267 1 223 . 1 . 1 84 84 CYS N N 15 124.4570 0.0000 . 1 . . . . A 82 CYS N . 31267 1 224 . 1 . 1 85 85 THR H H 1 8.7420 0.0000 . 1 . . . . A 83 THR H . 31267 1 225 . 1 . 1 85 85 THR HA H 1 4.1010 0.0000 . 1 . . . . A 83 THR HA . 31267 1 226 . 1 . 1 85 85 THR HB H 1 4.1020 0.0000 . 1 . . . . A 83 THR HB . 31267 1 227 . 1 . 1 85 85 THR HG21 H 1 1.2350 0.0000 . 1 . . . . A 83 THR HG21 . 31267 1 228 . 1 . 1 85 85 THR HG22 H 1 1.2350 0.0000 . 1 . . . . A 83 THR HG22 . 31267 1 229 . 1 . 1 85 85 THR HG23 H 1 1.2350 0.0000 . 1 . . . . A 83 THR HG23 . 31267 1 230 . 1 . 1 85 85 THR CA C 13 64.6252 0.0000 . 1 . . . . A 83 THR CA . 31267 1 231 . 1 . 1 85 85 THR CB C 13 68.7826 0.0000 . 1 . . . . A 83 THR CB . 31267 1 232 . 1 . 1 85 85 THR CG2 C 13 22.1910 0.0000 . 1 . . . . A 83 THR CG2 . 31267 1 233 . 1 . 1 85 85 THR N N 15 118.1610 0.0000 . 1 . . . . A 83 THR N . 31267 1 234 . 1 . 1 86 86 SER H H 1 8.1500 0.0000 . 1 . . . . A 84 SER H . 31267 1 235 . 1 . 1 86 86 SER HA H 1 4.3930 0.0000 . 1 . . . . A 84 SER HA . 31267 1 236 . 1 . 1 86 86 SER HB2 H 1 3.6900 0.0000 . 2 . . . . A 84 SER HB2 . 31267 1 237 . 1 . 1 86 86 SER HB3 H 1 3.6290 0.0000 . 2 . . . . A 84 SER HB3 . 31267 1 238 . 1 . 1 86 86 SER CA C 13 57.0014 0.0000 . 1 . . . . A 84 SER CA . 31267 1 239 . 1 . 1 86 86 SER CB C 13 62.8956 0.0000 . 1 . . . . A 84 SER CB . 31267 1 240 . 1 . 1 86 86 SER N N 15 116.9290 0.0000 . 1 . . . . A 84 SER N . 31267 1 241 . 1 . 1 87 87 CYS H H 1 8.6200 0.0000 . 1 . . . . A 85 CYS H . 31267 1 242 . 1 . 1 87 87 CYS HA H 1 4.3060 0.0000 . 1 . . . . A 85 CYS HA . 31267 1 243 . 1 . 1 87 87 CYS HB2 H 1 3.0550 0.0000 . 2 . . . . A 85 CYS HB2 . 31267 1 244 . 1 . 1 87 87 CYS HB3 H 1 2.8090 0.0000 . 2 . . . . A 85 CYS HB3 . 31267 1 245 . 1 . 1 87 87 CYS CA C 13 60.7696 0.0000 . 1 . . . . A 85 CYS CA . 31267 1 246 . 1 . 1 87 87 CYS CB C 13 37.0768 0.0000 . 1 . . . . A 85 CYS CB . 31267 1 247 . 1 . 1 87 87 CYS N N 15 128.8400 0.0000 . 1 . . . . A 85 CYS N . 31267 1 248 . 1 . 1 88 88 LYS H H 1 8.4270 0.0000 . 1 . . . . A 86 LYS H . 31267 1 249 . 1 . 1 88 88 LYS HA H 1 4.2700 0.0000 . 1 . . . . A 86 LYS HA . 31267 1 250 . 1 . 1 88 88 LYS HB2 H 1 1.7460 0.0000 . 2 . . . . A 86 LYS HB2 . 31267 1 251 . 1 . 1 88 88 LYS HB3 H 1 1.7700 0.0000 . 2 . . . . A 86 LYS HB3 . 31267 1 252 . 1 . 1 88 88 LYS HG2 H 1 1.4470 0.0000 . 2 . . . . A 86 LYS HG2 . 31267 1 253 . 1 . 1 88 88 LYS HG3 H 1 1.4470 0.0000 . 2 . . . . A 86 LYS HG3 . 31267 1 254 . 1 . 1 88 88 LYS HD2 H 1 1.6700 0.0000 . 2 . . . . A 86 LYS HD2 . 31267 1 255 . 1 . 1 88 88 LYS HD3 H 1 1.6700 0.0000 . 2 . . . . A 86 LYS HD3 . 31267 1 256 . 1 . 1 88 88 LYS HE2 H 1 2.9830 0.0000 . 2 . . . . A 86 LYS HE2 . 31267 1 257 . 1 . 1 88 88 LYS HE3 H 1 2.9260 0.0000 . 2 . . . . A 86 LYS HE3 . 31267 1 258 . 1 . 1 88 88 LYS CA C 13 56.9487 0.0000 . 1 . . . . A 86 LYS CA . 31267 1 259 . 1 . 1 88 88 LYS CB C 13 32.4740 0.0000 . 1 . . . . A 86 LYS CB . 31267 1 260 . 1 . 1 88 88 LYS CG C 13 24.6710 0.0000 . 1 . . . . A 86 LYS CG . 31267 1 261 . 1 . 1 88 88 LYS CD C 13 29.2230 0.0000 . 1 . . . . A 86 LYS CD . 31267 1 262 . 1 . 1 88 88 LYS CE C 13 41.8500 0.0000 . 1 . . . . A 86 LYS CE . 31267 1 263 . 1 . 1 88 88 LYS N N 15 126.2090 0.0000 . 1 . . . . A 86 LYS N . 31267 1 264 . 1 . 1 89 89 LYS H H 1 8.4490 0.0000 . 1 . . . . A 87 LYS H . 31267 1 265 . 1 . 1 89 89 LYS HA H 1 4.5130 0.0000 . 1 . . . . A 87 LYS HA . 31267 1 266 . 1 . 1 89 89 LYS HB2 H 1 1.9440 0.0000 . 2 . . . . A 87 LYS HB2 . 31267 1 267 . 1 . 1 89 89 LYS HB3 H 1 1.7660 0.0000 . 2 . . . . A 87 LYS HB3 . 31267 1 268 . 1 . 1 89 89 LYS HG2 H 1 1.4700 0.0000 . 2 . . . . A 87 LYS HG2 . 31267 1 269 . 1 . 1 89 89 LYS HG3 H 1 1.4700 0.0000 . 2 . . . . A 87 LYS HG3 . 31267 1 270 . 1 . 1 89 89 LYS HD2 H 1 1.7460 0.0000 . 2 . . . . A 87 LYS HD2 . 31267 1 271 . 1 . 1 89 89 LYS HD3 H 1 1.7460 0.0000 . 2 . . . . A 87 LYS HD3 . 31267 1 272 . 1 . 1 89 89 LYS HE2 H 1 3.0580 0.0000 . 2 . . . . A 87 LYS HE2 . 31267 1 273 . 1 . 1 89 89 LYS HE3 H 1 3.0580 0.0000 . 2 . . . . A 87 LYS HE3 . 31267 1 274 . 1 . 1 89 89 LYS CA C 13 55.8880 0.0000 . 1 . . . . A 87 LYS CA . 31267 1 275 . 1 . 1 89 89 LYS CB C 13 33.6073 0.0000 . 1 . . . . A 87 LYS CB . 31267 1 276 . 1 . 1 89 89 LYS CG C 13 24.6500 0.0000 . 1 . . . . A 87 LYS CG . 31267 1 277 . 1 . 1 89 89 LYS CD C 13 28.9230 0.0000 . 1 . . . . A 87 LYS CD . 31267 1 278 . 1 . 1 89 89 LYS CE C 13 42.3910 0.0000 . 1 . . . . A 87 LYS CE . 31267 1 279 . 1 . 1 89 89 LYS N N 15 124.2670 0.0000 . 1 . . . . A 87 LYS N . 31267 1 280 . 1 . 1 90 90 SER H H 1 8.0560 0.0000 . 1 . . . . A 88 SER H . 31267 1 281 . 1 . 1 90 90 SER HA H 1 4.2250 0.0000 . 1 . . . . A 88 SER HA . 31267 1 282 . 1 . 1 90 90 SER HB2 H 1 3.8070 0.0000 . 2 . . . . A 88 SER HB2 . 31267 1 283 . 1 . 1 90 90 SER HB3 H 1 3.8070 0.0000 . 2 . . . . A 88 SER HB3 . 31267 1 284 . 1 . 1 90 90 SER CA C 13 60.0538 0.0000 . 1 . . . . A 88 SER CA . 31267 1 285 . 1 . 1 90 90 SER CB C 13 64.6769 0.0000 . 1 . . . . A 88 SER CB . 31267 1 286 . 1 . 1 90 90 SER N N 15 121.9340 0.0000 . 1 . . . . A 88 SER N . 31267 1 stop_ save_