data_1042 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1042 _Entry.Title ; NMR Studies of Nickle(II)-Substituted Derivatives of Bovine Copper-Zinc Superoxide Dismutase with Nickle(II) Bound in the Copper Site ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Li-June Ming . . . 1042 2 Joan Valentine . Selverstone . 1042 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1042 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1 1042 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 . . . 2008-09-30 . revision BMRB 'Updating non-standard residue' 1042 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1042 . . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1042 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1042 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1042 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1042 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ming, Li-June, Valentine, Joan Selverstone, "NMR Studies of Nickle(II)-Substituted Derivatives of Bovine Copper-Zinc Superoxide Dismutase with Nickle(II) Bound in the Copper Site," J. Am. Chem. Soc. 112, 6374-6383 (1990). ; _Citation.Title ; NMR Studies of Nickle(II)-Substituted Derivatives of Bovine Copper-Zinc Superoxide Dismutase with Nickle(II) Bound in the Copper Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 6374 _Citation.Page_last 6383 _Citation.Year 1990 _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.Entry_ID _Citation_author.Citation_ID 1 Li-June Ming . . . 1042 1 2 Joan Valentine . Selverstone . 1042 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_copper-zinc_superoxide_dismutase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_copper-zinc_superoxide_dismutase _Assembly.Entry_ID 1042 _Assembly.ID 1 _Assembly.Name 'copper-zinc superoxide dismutase' _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 . _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 'copper-zinc superoxide dismutase' 1 $copper-zinc_superoxide_dismutase . . . . . . . . . 1042 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'copper-zinc superoxide dismutase' system 1042 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_copper-zinc_superoxide_dismutase _Entity.Sf_category entity _Entity.Sf_framecode copper-zinc_superoxide_dismutase _Entity.Entry_ID 1042 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'copper-zinc superoxide dismutase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXHXHXXXXXXXXXXXXXX HXXXXXXXHXXXXXXXXHXX DXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXH ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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-zinc superoxide dismutase' common 1042 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 . AYA . 1042 1 2 . X . 1042 1 3 . X . 1042 1 4 . X . 1042 1 5 . X . 1042 1 6 . X . 1042 1 7 . X . 1042 1 8 . X . 1042 1 9 . X . 1042 1 10 . X . 1042 1 11 . X . 1042 1 12 . X . 1042 1 13 . X . 1042 1 14 . X . 1042 1 15 . X . 1042 1 16 . X . 1042 1 17 . X . 1042 1 18 . X . 1042 1 19 . X . 1042 1 20 . X . 1042 1 21 . X . 1042 1 22 . X . 1042 1 23 . X . 1042 1 24 . X . 1042 1 25 . X . 1042 1 26 . X . 1042 1 27 . X . 1042 1 28 . X . 1042 1 29 . X . 1042 1 30 . X . 1042 1 31 . X . 1042 1 32 . X . 1042 1 33 . X . 1042 1 34 . X . 1042 1 35 . X . 1042 1 36 . X . 1042 1 37 . X . 1042 1 38 . X . 1042 1 39 . X . 1042 1 40 . X . 1042 1 41 . X . 1042 1 42 . X . 1042 1 43 . X . 1042 1 44 . HIS . 1042 1 45 . X . 1042 1 46 . HIS . 1042 1 47 . X . 1042 1 48 . X . 1042 1 49 . X . 1042 1 50 . X . 1042 1 51 . X . 1042 1 52 . X . 1042 1 53 . X . 1042 1 54 . X . 1042 1 55 . X . 1042 1 56 . X . 1042 1 57 . X . 1042 1 58 . X . 1042 1 59 . X . 1042 1 60 . X . 1042 1 61 . HIS . 1042 1 62 . X . 1042 1 63 . X . 1042 1 64 . X . 1042 1 65 . X . 1042 1 66 . X . 1042 1 67 . X . 1042 1 68 . X . 1042 1 69 . HIS . 1042 1 70 . X . 1042 1 71 . X . 1042 1 72 . X . 1042 1 73 . X . 1042 1 74 . X . 1042 1 75 . X . 1042 1 76 . X . 1042 1 77 . X . 1042 1 78 . HIS . 1042 1 79 . X . 1042 1 80 . X . 1042 1 81 . ASP . 1042 1 82 . X . 1042 1 83 . X . 1042 1 84 . X . 1042 1 85 . X . 1042 1 86 . X . 1042 1 87 . X . 1042 1 88 . X . 1042 1 89 . X . 1042 1 90 . X . 1042 1 91 . X . 1042 1 92 . X . 1042 1 93 . X . 1042 1 94 . X . 1042 1 95 . X . 1042 1 96 . X . 1042 1 97 . X . 1042 1 98 . X . 1042 1 99 . X . 1042 1 100 . X . 1042 1 101 . X . 1042 1 102 . X . 1042 1 103 . X . 1042 1 104 . X . 1042 1 105 . X . 1042 1 106 . X . 1042 1 107 . X . 1042 1 108 . X . 1042 1 109 . X . 1042 1 110 . X . 1042 1 111 . X . 1042 1 112 . X . 1042 1 113 . X . 1042 1 114 . X . 1042 1 115 . X . 1042 1 116 . X . 1042 1 117 . X . 1042 1 118 . HIS . 1042 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 . AYA 1 1 1042 1 . X 2 2 1042 1 . X 3 3 1042 1 . X 4 4 1042 1 . X 5 5 1042 1 . X 6 6 1042 1 . X 7 7 1042 1 . X 8 8 1042 1 . X 9 9 1042 1 . X 10 10 1042 1 . X 11 11 1042 1 . X 12 12 1042 1 . X 13 13 1042 1 . X 14 14 1042 1 . X 15 15 1042 1 . X 16 16 1042 1 . X 17 17 1042 1 . X 18 18 1042 1 . X 19 19 1042 1 . X 20 20 1042 1 . X 21 21 1042 1 . X 22 22 1042 1 . X 23 23 1042 1 . X 24 24 1042 1 . X 25 25 1042 1 . X 26 26 1042 1 . X 27 27 1042 1 . X 28 28 1042 1 . X 29 29 1042 1 . X 30 30 1042 1 . X 31 31 1042 1 . X 32 32 1042 1 . X 33 33 1042 1 . X 34 34 1042 1 . X 35 35 1042 1 . X 36 36 1042 1 . X 37 37 1042 1 . X 38 38 1042 1 . X 39 39 1042 1 . X 40 40 1042 1 . X 41 41 1042 1 . X 42 42 1042 1 . X 43 43 1042 1 . HIS 44 44 1042 1 . X 45 45 1042 1 . HIS 46 46 1042 1 . X 47 47 1042 1 . X 48 48 1042 1 . X 49 49 1042 1 . X 50 50 1042 1 . X 51 51 1042 1 . X 52 52 1042 1 . X 53 53 1042 1 . X 54 54 1042 1 . X 55 55 1042 1 . X 56 56 1042 1 . X 57 57 1042 1 . X 58 58 1042 1 . X 59 59 1042 1 . X 60 60 1042 1 . HIS 61 61 1042 1 . X 62 62 1042 1 . X 63 63 1042 1 . X 64 64 1042 1 . X 65 65 1042 1 . X 66 66 1042 1 . X 67 67 1042 1 . X 68 68 1042 1 . HIS 69 69 1042 1 . X 70 70 1042 1 . X 71 71 1042 1 . X 72 72 1042 1 . X 73 73 1042 1 . X 74 74 1042 1 . X 75 75 1042 1 . X 76 76 1042 1 . X 77 77 1042 1 . HIS 78 78 1042 1 . X 79 79 1042 1 . X 80 80 1042 1 . ASP 81 81 1042 1 . X 82 82 1042 1 . X 83 83 1042 1 . X 84 84 1042 1 . X 85 85 1042 1 . X 86 86 1042 1 . X 87 87 1042 1 . X 88 88 1042 1 . X 89 89 1042 1 . X 90 90 1042 1 . X 91 91 1042 1 . X 92 92 1042 1 . X 93 93 1042 1 . X 94 94 1042 1 . X 95 95 1042 1 . X 96 96 1042 1 . X 97 97 1042 1 . X 98 98 1042 1 . X 99 99 1042 1 . X 100 100 1042 1 . X 101 101 1042 1 . X 102 102 1042 1 . X 103 103 1042 1 . X 104 104 1042 1 . X 105 105 1042 1 . X 106 106 1042 1 . X 107 107 1042 1 . X 108 108 1042 1 . X 109 109 1042 1 . X 110 110 1042 1 . X 111 111 1042 1 . X 112 112 1042 1 . X 113 113 1042 1 . X 114 114 1042 1 . X 115 115 1042 1 . X 116 116 1042 1 . X 117 117 1042 1 . HIS 118 118 1042 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 1042 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $copper-zinc_superoxide_dismutase . . . . . . . . . . . . . . . . liver . . . . . . . . . . . . . . . . 1042 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 1042 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $copper-zinc_superoxide_dismutase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1042 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AYA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AYA _Chem_comp.Entry_ID 1042 _Chem_comp.ID AYA _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AYA _Chem_comp.PDB_code AYA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AYA _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 1AH4 _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 CC(C(=O)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 1042 AYA C[C@@H](C(=O)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1042 AYA C[C@H](NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 1042 AYA C[CH](NC(C)=O)C(O)=O SMILES CACTVS 3.341 1042 AYA InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 1042 AYA KTHDTJVBEPMMGL-VKHMYHEASA-N InChIKey InChI 1.03 1042 AYA O=C(NC(C(=O)O)C)C SMILES ACDLabs 10.04 1042 AYA 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 '(2S)-2-acetamidopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1042 AYA N-acetyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 1042 AYA 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 N N N N . N . . N 0 . . . 1 no no . . . . 44.622 . 32.559 . 107.594 . -0.348 -0.312 0.665 1 . 1042 AYA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 43.401 . 33.356 . 107.549 . 0.492 0.079 -0.468 2 . 1042 AYA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 43.788 . 34.825 . 107.681 . 1.614 -0.945 -0.648 3 . 1042 AYA C C C C . C . . N 0 . . . 1 no no . . . . 42.519 . 33.186 . 106.308 . -0.344 0.133 -1.719 4 . 1042 AYA O O O O . O . . N 0 . . . 1 no no . . . . 41.309 . 33.373 . 106.377 . -1.523 -0.128 -1.669 5 . 1042 AYA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 43.167 . 32.860 . 105.184 . 0.218 0.471 -2.890 6 . 1042 AYA CT CT CT CT . C . . N 0 . . . 1 no no . . . . 44.582 . 31.225 . 107.628 . -0.054 0.126 1.905 7 . 1042 AYA OT OT OT OT . O . . N 0 . . . 1 no no . . . . 43.881 . 30.626 . 108.445 . 0.906 0.845 2.083 8 . 1042 AYA CM CM CM CM . C . . N 0 . . . 1 no no . . . . 45.343 . 30.495 . 106.529 . -0.919 -0.276 3.072 9 . 1042 AYA H H H HN . H . . N 0 . . . 1 no no . . . . 45.386 . 32.953 . 108.073 . -1.116 -0.887 0.524 10 . 1042 AYA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 42.773 . 32.983 . 108.392 . 0.925 1.061 -0.277 11 . 1042 AYA HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 42.854 . 35.434 . 107.646 . 1.182 -1.927 -0.839 12 . 1042 AYA HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 44.401 . 35.028 . 108.589 . 2.240 -0.653 -1.492 13 . 1042 AYA HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 44.537 . 35.142 . 106.919 . 2.220 -0.984 0.256 14 . 1042 AYA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 42.620 . 32.754 . 104.414 . -0.319 0.506 -3.693 15 . 1042 AYA HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 45.309 . 29.380 . 106.557 . -0.528 0.171 3.986 16 . 1042 AYA HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 44.999 . 30.855 . 105.531 . -1.938 0.070 2.905 17 . 1042 AYA HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 46.403 . 30.838 . 106.515 . -0.915 -1.362 3.169 18 . 1042 AYA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 1042 AYA 2 . SING N CT no N 2 . 1042 AYA 3 . SING N H no N 3 . 1042 AYA 4 . SING CA CB no N 4 . 1042 AYA 5 . SING CA C no N 5 . 1042 AYA 6 . SING CA HA no N 6 . 1042 AYA 7 . SING CB HB1 no N 7 . 1042 AYA 8 . SING CB HB2 no N 8 . 1042 AYA 9 . SING CB HB3 no N 9 . 1042 AYA 10 . DOUB C O no N 10 . 1042 AYA 11 . SING C OXT no N 11 . 1042 AYA 12 . SING OXT HXT no N 12 . 1042 AYA 13 . DOUB CT OT no N 13 . 1042 AYA 14 . SING CT CM no N 14 . 1042 AYA 15 . SING CM HM1 no N 15 . 1042 AYA 16 . SING CM HM2 no N 16 . 1042 AYA 17 . SING CM HM3 no N 17 . 1042 AYA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1042 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1042 _Sample_condition_list.ID 1 _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 pH 7.5 . na 1042 1 temperature 296 . K 1042 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1042 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1042 _NMR_spectrometer_list.ID 1 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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 1042 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 1042 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1042 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1042 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . TMS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1042 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1042 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1042 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.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 44 44 HIS HD2 H 1 35 . . 1 . . . . . . . . 1042 1 stop_ save_