data_5249 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5249 _Entry.Title ; Backbone 1H, 13C and 15N chemical shifts for [Zn(II)/Zn(II)]Dx ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-07 _Entry.Accession_date 2002-01-07 _Entry.Last_release_date 2003-01-14 _Entry.Original_release_date 2003-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Brian Goodfellow . J . 5249 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5249 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 5249 '1H chemical shifts' 73 5249 '15N chemical shifts' 35 5249 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 . . 2003-01-14 2002-01-07 original author . 5249 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5260 'Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx' 5249 BMRB 5271 'Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx' 5249 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5249 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12237467 _Citation.Full_citation . _Citation.Title ; Zinc substituted Desulfovibrio gigas desulforedoxin: resolving subunit degeneracy with non-symmetric pseudocontact shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 10 _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 2464 _Citation.Page_last 2470 _Citation.Year 2002 _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 Brian Goodfellow . J. . 5249 1 2 Sofia Nunes . . . 5249 1 3 Frank Rusnak . . . 5249 1 4 Isabel Moura . . . 5249 1 5 Carla Ascenso . . . 5249 1 6 Jose Moura . J.G. . 5249 1 7 Brian Volkman . F. . 5249 1 8 John Markley . L. . 5249 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Zn(II)_Zn(II)_Dx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Zn(II)_Zn(II)_Dx _Assembly.Entry_ID 5249 _Assembly.ID 1 _Assembly.Name desulforedoxin _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 5249 1 stop_ 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 'desulforedoxin, chain A' 1 $Zn(II)_Zn(II)_Dx . . . native . . 1 . . 5249 1 2 'desulforedoxin, chain B' 1 $Zn(II)_Zn(II)_Dx . . . native . . 1 . . 5249 1 3 'zinc ion, 1' 2 $ZN . . . native . . . . . 5249 1 4 'zinc ion, 2' 2 $ZN . . . native . . . . . 5249 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_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_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 9 9 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 2 coordination single . 1 . 1 CYS 12 12 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 3 coordination single . 1 . 1 CYS 28 28 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 4 coordination single . 1 . 1 CYS 29 29 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 5 coordination single . 2 . 1 CYS 9 9 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 6 coordination single . 2 . 1 CYS 12 12 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 7 coordination single . 2 . 1 CYS 28 28 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 8 coordination single . 2 . 1 CYS 29 29 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5249 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1DXG . . . . . . 5249 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID desulforedoxin system 5249 1 Dx abbreviation 5249 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'possible electron transfer protein' 5249 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Zn(II)_Zn(II)_Dx _Entity.Sf_category entity _Entity.Sf_framecode Zn(II)_Zn(II)_Dx _Entity.Entry_ID 5249 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name desulforedoxin _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 ; ANEGDVYKCELCGQVVKVLE EGGGTLVCCGEDMVKQ ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GenBank AAA23365 . desulforedoxin . . . . . 100.00 37 100.00 100.00 4.44e-11 . . . . 5249 1 . . SWISS-PROT P00273 . 'Desulforedoxin (DX)' . . . . . 100.00 37 100.00 100.00 4.44e-11 . . . . 5249 1 . . PDB 1DHG . 'Hg-Substituted Desulforedoxin' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5249 1 . . PDB 1DXG . 'Crystal Structure Of Desulforedoxin From Desulfovibrio Gigas At 1.8 A Resolution' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5249 1 . . PDB 1CFW . 'Ga-Substituted Desulforedoxin' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5249 1 . . PDB 1DCD . 'Desulforedoxin Complexed With Cd2+' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5249 1 . . BMRB 5260 . desulforedoxin . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5249 1 . . BMRB 5271 . desulforedoxin . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5249 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID desulforedoxin common 5249 1 Dx abbreviation 5249 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 . ALA . 5249 1 2 . ASN . 5249 1 3 . GLU . 5249 1 4 . GLY . 5249 1 5 . ASP . 5249 1 6 . VAL . 5249 1 7 . TYR . 5249 1 8 . LYS . 5249 1 9 . CYS . 5249 1 10 . GLU . 5249 1 11 . LEU . 5249 1 12 . CYS . 5249 1 13 . GLY . 5249 1 14 . GLN . 5249 1 15 . VAL . 5249 1 16 . VAL . 5249 1 17 . LYS . 5249 1 18 . VAL . 5249 1 19 . LEU . 5249 1 20 . GLU . 5249 1 21 . GLU . 5249 1 22 . GLY . 5249 1 23 . GLY . 5249 1 24 . GLY . 5249 1 25 . THR . 5249 1 26 . LEU . 5249 1 27 . VAL . 5249 1 28 . CYS . 5249 1 29 . CYS . 5249 1 30 . GLY . 5249 1 31 . GLU . 5249 1 32 . ASP . 5249 1 33 . MET . 5249 1 34 . VAL . 5249 1 35 . LYS . 5249 1 36 . GLN . 5249 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 5249 1 . ASN 2 2 5249 1 . GLU 3 3 5249 1 . GLY 4 4 5249 1 . ASP 5 5 5249 1 . VAL 6 6 5249 1 . TYR 7 7 5249 1 . LYS 8 8 5249 1 . CYS 9 9 5249 1 . GLU 10 10 5249 1 . LEU 11 11 5249 1 . CYS 12 12 5249 1 . GLY 13 13 5249 1 . GLN 14 14 5249 1 . VAL 15 15 5249 1 . VAL 16 16 5249 1 . LYS 17 17 5249 1 . VAL 18 18 5249 1 . LEU 19 19 5249 1 . GLU 20 20 5249 1 . GLU 21 21 5249 1 . GLY 22 22 5249 1 . GLY 23 23 5249 1 . GLY 24 24 5249 1 . THR 25 25 5249 1 . LEU 26 26 5249 1 . VAL 27 27 5249 1 . CYS 28 28 5249 1 . CYS 29 29 5249 1 . GLY 30 30 5249 1 . GLU 31 31 5249 1 . ASP 32 32 5249 1 . MET 33 33 5249 1 . VAL 34 34 5249 1 . LYS 35 35 5249 1 . GLN 36 36 5249 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5249 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5249 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 5249 _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 $Zn(II)_Zn(II)_Dx . 879 organism . 'Desulfovibrio gigas' 'Desulfovibrio gigas' . . Bacteria . Desulfovibrio gigas . . . . . . . . . . . . . . . . . . . . . 5249 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 5249 _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 $Zn(II)_Zn(II)_Dx . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5249 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5249 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 8 17:08:22 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 5249 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5249 ZN [Zn++] SMILES CACTVS 3.341 5249 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5249 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5249 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5249 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5249 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5249 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5249 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5249 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5249 _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 . 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 desulforedoxin . . . 1 $Zn(II)_Zn(II)_Dx . . 2.0 . . mM . . . . 5249 1 2 'ZINC (II) ION' . . . 2 $ZN . . 2.0 . . mM . . . . 5249 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond _Sample_condition_list.Entry_ID 5249 _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 7.2 0.01 n/a 5249 1 temperature 303.0 0.1 K 5249 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5249 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5249 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5249 _Software.ID 2 _Software.Name Sparky _Software.Version 3.100 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5249 2 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 5249 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 5249 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5249 _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 NMR_spectrometer_1 Bruker DMX . 600 . . . 5249 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 5249 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 5249 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5249 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5249 1 3 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5249 1 4 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5249 1 5 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5249 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5249 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5249 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5249 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5249 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5249 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5249 _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 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5249 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5249 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5249 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5249 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 5249 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 1 1 ALA CA C 13 53.88 0.18 . 1 . . . . . . . . 5249 1 2 . 1 1 1 1 ALA HA H 1 4.015 0.013 . 1 . . . . . . . . 5249 1 3 . 1 1 2 2 ASN N N 15 114.75 0.07 . 1 . . . . . . . . 5249 1 4 . 1 1 2 2 ASN H H 1 8.348 0.013 . 1 . . . . . . . . 5249 1 5 . 1 1 2 2 ASN CA C 13 54.77 0.18 . 1 . . . . . . . . 5249 1 6 . 1 1 2 2 ASN HA H 1 4.763 0.013 . 1 . . . . . . . . 5249 1 7 . 1 1 3 3 GLU N N 15 121.53 0.07 . 1 . . . . . . . . 5249 1 8 . 1 1 3 3 GLU H H 1 9.002 0.013 . 1 . . . . . . . . 5249 1 9 . 1 1 3 3 GLU CA C 13 60.97 0.18 . 1 . . . . . . . . 5249 1 10 . 1 1 3 3 GLU HA H 1 3.383 0.013 . 1 . . . . . . . . 5249 1 11 . 1 1 4 4 GLY N N 15 114.86 0.07 . 1 . . . . . . . . 5249 1 12 . 1 1 4 4 GLY H H 1 8.961 0.013 . 1 . . . . . . . . 5249 1 13 . 1 1 4 4 GLY CA C 13 47.31 0.18 . 1 . . . . . . . . 5249 1 14 . 1 1 4 4 GLY HA2 H 1 3.385 0.013 . 1 . . . . . . . . 5249 1 15 . 1 1 4 4 GLY HA3 H 1 4.353 0.013 . 1 . . . . . . . . 5249 1 16 . 1 1 5 5 ASP N N 15 121.77 0.07 . 1 . . . . . . . . 5249 1 17 . 1 1 5 5 ASP H H 1 7.984 0.013 . 1 . . . . . . . . 5249 1 18 . 1 1 5 5 ASP CA C 13 57.64 0.18 . 1 . . . . . . . . 5249 1 19 . 1 1 5 5 ASP HA H 1 4.445 0.013 . 1 . . . . . . . . 5249 1 20 . 1 1 6 6 VAL N N 15 121.8 0.07 . 1 . . . . . . . . 5249 1 21 . 1 1 6 6 VAL H H 1 8.686 0.013 . 1 . . . . . . . . 5249 1 22 . 1 1 6 6 VAL CA C 13 63.51 0.18 . 1 . . . . . . . . 5249 1 23 . 1 1 6 6 VAL HA H 1 4.887 0.013 . 1 . . . . . . . . 5249 1 24 . 1 1 7 7 TYR N N 15 125.99 0.07 . 1 . . . . . . . . 5249 1 25 . 1 1 7 7 TYR H H 1 8.975 0.013 . 1 . . . . . . . . 5249 1 26 . 1 1 7 7 TYR CA C 13 59.35 0.18 . 1 . . . . . . . . 5249 1 27 . 1 1 7 7 TYR HA H 1 4.846 0.013 . 1 . . . . . . . . 5249 1 28 . 1 1 8 8 LYS N N 15 121.44 0.07 . 1 . . . . . . . . 5249 1 29 . 1 1 8 8 LYS H H 1 8.828 0.013 . 1 . . . . . . . . 5249 1 30 . 1 1 8 8 LYS CA C 13 55.98 0.18 . 1 . . . . . . . . 5249 1 31 . 1 1 8 8 LYS HA H 1 5.316 0.013 . 1 . . . . . . . . 5249 1 32 . 1 1 9 9 CYS N N 15 129.21 0.07 . 1 . . . . . . . . 5249 1 33 . 1 1 9 9 CYS H H 1 9.217 0.013 . 1 . . . . . . . . 5249 1 34 . 1 1 9 9 CYS CA C 13 59.74 0.18 . 1 . . . . . . . . 5249 1 35 . 1 1 9 9 CYS HA H 1 4.698 0.013 . 1 . . . . . . . . 5249 1 36 . 1 1 10 10 GLU N N 15 129.02 0.07 . 1 . . . . . . . . 5249 1 37 . 1 1 10 10 GLU H H 1 9.348 0.013 . 1 . . . . . . . . 5249 1 38 . 1 1 10 10 GLU CA C 13 60.26 0.18 . 1 . . . . . . . . 5249 1 39 . 1 1 10 10 GLU HA H 1 4.035 0.013 . 1 . . . . . . . . 5249 1 40 . 1 1 11 11 LEU N N 15 122.76 0.07 . 1 . . . . . . . . 5249 1 41 . 1 1 11 11 LEU H H 1 8.903 0.013 . 1 . . . . . . . . 5249 1 42 . 1 1 11 11 LEU CA C 13 60.51 0.18 . 1 . . . . . . . . 5249 1 43 . 1 1 11 11 LEU HA H 1 4.327 0.013 . 1 . . . . . . . . 5249 1 44 . 1 1 12 12 CYS N N 15 120.27 0.07 . 1 . . . . . . . . 5249 1 45 . 1 1 12 12 CYS H H 1 9.113 0.013 . 1 . . . . . . . . 5249 1 46 . 1 1 12 12 CYS CA C 13 61.37 0.18 . 1 . . . . . . . . 5249 1 47 . 1 1 12 12 CYS HA H 1 4.839 0.013 . 1 . . . . . . . . 5249 1 48 . 1 1 13 13 GLY N N 15 113.14 0.07 . 1 . . . . . . . . 5249 1 49 . 1 1 13 13 GLY H H 1 7.572 0.013 . 1 . . . . . . . . 5249 1 50 . 1 1 13 13 GLY CA C 13 48.06 0.18 . 1 . . . . . . . . 5249 1 51 . 1 1 13 13 GLY HA2 H 1 4.101 0.013 . 1 . . . . . . . . 5249 1 52 . 1 1 13 13 GLY HA3 H 1 3.558 0.013 . 1 . . . . . . . . 5249 1 53 . 1 1 14 14 GLN N N 15 123.63 0.07 . 1 . . . . . . . . 5249 1 54 . 1 1 14 14 GLN H H 1 8.435 0.013 . 1 . . . . . . . . 5249 1 55 . 1 1 14 14 GLN CA C 13 60.48 0.18 . 1 . . . . . . . . 5249 1 56 . 1 1 14 14 GLN HA H 1 3.892 0.013 . 1 . . . . . . . . 5249 1 57 . 1 1 15 15 VAL N N 15 123.55 0.07 . 1 . . . . . . . . 5249 1 58 . 1 1 15 15 VAL H H 1 8.449 0.013 . 1 . . . . . . . . 5249 1 59 . 1 1 15 15 VAL CA C 13 63.2 0.18 . 1 . . . . . . . . 5249 1 60 . 1 1 15 15 VAL HA H 1 5.044 0.013 . 1 . . . . . . . . 5249 1 61 . 1 1 16 16 VAL N N 15 118.34 0.07 . 1 . . . . . . . . 5249 1 62 . 1 1 16 16 VAL H H 1 9.354 0.013 . 1 . . . . . . . . 5249 1 63 . 1 1 16 16 VAL CA C 13 60 0.18 . 1 . . . . . . . . 5249 1 64 . 1 1 16 16 VAL HA H 1 5.433 0.013 . 1 . . . . . . . . 5249 1 65 . 1 1 17 17 LYS N N 15 121.04 0.07 . 1 . . . . . . . . 5249 1 66 . 1 1 17 17 LYS H H 1 9.041 0.013 . 1 . . . . . . . . 5249 1 67 . 1 1 17 17 LYS CA C 13 55.7 0.18 . 1 . . . . . . . . 5249 1 68 . 1 1 17 17 LYS HA H 1 5.373 0.013 . 1 . . . . . . . . 5249 1 69 . 1 1 18 18 VAL N N 15 126.2 0.07 . 1 . . . . . . . . 5249 1 70 . 1 1 18 18 VAL H H 1 9.031 0.013 . 1 . . . . . . . . 5249 1 71 . 1 1 18 18 VAL CA C 13 66.28 0.18 . 1 . . . . . . . . 5249 1 72 . 1 1 18 18 VAL HA H 1 3.966 0.013 . 1 . . . . . . . . 5249 1 73 . 1 1 19 19 LEU N N 15 131.17 0.07 . 1 . . . . . . . . 5249 1 74 . 1 1 19 19 LEU H H 1 9.383 0.013 . 1 . . . . . . . . 5249 1 75 . 1 1 19 19 LEU CA C 13 58.11 0.18 . 1 . . . . . . . . 5249 1 76 . 1 1 19 19 LEU HA H 1 4.403 0.013 . 1 . . . . . . . . 5249 1 77 . 1 1 20 20 GLU N N 15 116.39 0.07 . 1 . . . . . . . . 5249 1 78 . 1 1 20 20 GLU H H 1 7.566 0.013 . 1 . . . . . . . . 5249 1 79 . 1 1 20 20 GLU CA C 13 57.26 0.18 . 1 . . . . . . . . 5249 1 80 . 1 1 20 20 GLU HA H 1 4.588 0.013 . 1 . . . . . . . . 5249 1 81 . 1 1 21 21 GLU N N 15 123.03 0.07 . 1 . . . . . . . . 5249 1 82 . 1 1 21 21 GLU H H 1 8.698 0.013 . 1 . . . . . . . . 5249 1 83 . 1 1 21 21 GLU CA C 13 58.7 0.18 . 1 . . . . . . . . 5249 1 84 . 1 1 21 21 GLU HA H 1 4.084 0.013 . 1 . . . . . . . . 5249 1 85 . 1 1 22 22 GLY N N 15 106.54 0.07 . 1 . . . . . . . . 5249 1 86 . 1 1 22 22 GLY H H 1 7.21 0.013 . 1 . . . . . . . . 5249 1 87 . 1 1 22 22 GLY CA C 13 47.18 0.18 . 1 . . . . . . . . 5249 1 88 . 1 1 22 22 GLY HA2 H 1 3.891 0.013 . 1 . . . . . . . . 5249 1 89 . 1 1 22 22 GLY HA3 H 1 4.124 0.013 . 1 . . . . . . . . 5249 1 90 . 1 1 23 23 GLY N N 15 102.81 0.07 . 1 . . . . . . . . 5249 1 91 . 1 1 23 23 GLY H H 1 7.905 0.013 . 1 . . . . . . . . 5249 1 92 . 1 1 23 23 GLY CA C 13 47.93 0.18 . 1 . . . . . . . . 5249 1 93 . 1 1 23 23 GLY HA2 H 1 3.541 0.013 . 1 . . . . . . . . 5249 1 94 . 1 1 23 23 GLY HA3 H 1 3.948 0.013 . 1 . . . . . . . . 5249 1 95 . 1 1 24 24 GLY N N 15 112.57 0.07 . 1 . . . . . . . . 5249 1 96 . 1 1 24 24 GLY H H 1 8.504 0.013 . 1 . . . . . . . . 5249 1 97 . 1 1 24 24 GLY CA C 13 49.08 0.18 . 1 . . . . . . . . 5249 1 98 . 1 1 24 24 GLY HA2 H 1 3.794 0.013 . 1 . . . . . . . . 5249 1 99 . 1 1 24 24 GLY HA3 H 1 4.707 0.013 . 1 . . . . . . . . 5249 1 100 . 1 1 25 25 THR N N 15 120.05 0.07 . 1 . . . . . . . . 5249 1 101 . 1 1 25 25 THR H H 1 8.807 0.013 . 1 . . . . . . . . 5249 1 102 . 1 1 25 25 THR CA C 13 64.35 0.18 . 1 . . . . . . . . 5249 1 103 . 1 1 25 25 THR HA H 1 4.035 0.013 . 1 . . . . . . . . 5249 1 104 . 1 1 26 26 LEU N N 15 126.99 0.07 . 1 . . . . . . . . 5249 1 105 . 1 1 26 26 LEU H H 1 8.017 0.013 . 1 . . . . . . . . 5249 1 106 . 1 1 27 27 VAL N N 15 128.92 0.07 . 1 . . . . . . . . 5249 1 107 . 1 1 27 27 VAL H H 1 9.247 0.013 . 1 . . . . . . . . 5249 1 108 . 1 1 27 27 VAL CA C 13 63.47 0.18 . 1 . . . . . . . . 5249 1 109 . 1 1 27 27 VAL HA H 1 4.264 0.013 . 1 . . . . . . . . 5249 1 110 . 1 1 28 28 CYS N N 15 126.99 0.07 . 1 . . . . . . . . 5249 1 111 . 1 1 28 28 CYS H H 1 8.255 0.013 . 1 . . . . . . . . 5249 1 112 . 1 1 29 29 CYS N N 15 123.88 0.07 . 1 . . . . . . . . 5249 1 113 . 1 1 29 29 CYS H H 1 7.154 0.013 . 1 . . . . . . . . 5249 1 114 . 1 1 29 29 CYS CA C 13 65.66 0.18 . 1 . . . . . . . . 5249 1 115 . 1 1 29 29 CYS HA H 1 3.859 0.013 . 1 . . . . . . . . 5249 1 116 . 1 1 30 30 GLY N N 15 101.5 0.07 . 1 . . . . . . . . 5249 1 117 . 1 1 30 30 GLY H H 1 8.141 0.013 . 1 . . . . . . . . 5249 1 118 . 1 1 30 30 GLY CA C 13 47.74 0.18 . 1 . . . . . . . . 5249 1 119 . 1 1 30 30 GLY HA2 H 1 3.268 0.013 . 1 . . . . . . . . 5249 1 120 . 1 1 30 30 GLY HA3 H 1 3.892 0.013 . 1 . . . . . . . . 5249 1 121 . 1 1 31 31 GLU N N 15 121.24 0.07 . 1 . . . . . . . . 5249 1 122 . 1 1 31 31 GLU H H 1 7.98 0.013 . 1 . . . . . . . . 5249 1 123 . 1 1 31 31 GLU CA C 13 56.15 0.18 . 1 . . . . . . . . 5249 1 124 . 1 1 31 31 GLU HA H 1 4.661 0.013 . 1 . . . . . . . . 5249 1 125 . 1 1 32 32 ASP N N 15 126.82 0.07 . 1 . . . . . . . . 5249 1 126 . 1 1 32 32 ASP H H 1 8.756 0.013 . 1 . . . . . . . . 5249 1 127 . 1 1 33 33 MET N N 15 121.92 0.07 . 1 . . . . . . . . 5249 1 128 . 1 1 33 33 MET H H 1 8.327 0.013 . 1 . . . . . . . . 5249 1 129 . 1 1 34 34 VAL N N 15 123.03 0.07 . 1 . . . . . . . . 5249 1 130 . 1 1 34 34 VAL H H 1 9.23 0.013 . 1 . . . . . . . . 5249 1 131 . 1 1 34 34 VAL CA C 13 64.73 0.18 . 1 . . . . . . . . 5249 1 132 . 1 1 34 34 VAL HA H 1 4.121 0.013 . 1 . . . . . . . . 5249 1 133 . 1 1 35 35 LYS N N 15 134.19 0.07 . 1 . . . . . . . . 5249 1 134 . 1 1 35 35 LYS H H 1 8.803 0.013 . 1 . . . . . . . . 5249 1 135 . 1 1 35 35 LYS CA C 13 59.83 0.18 . 1 . . . . . . . . 5249 1 136 . 1 1 35 35 LYS HA H 1 3.255 0.013 . 1 . . . . . . . . 5249 1 137 . 1 1 36 36 GLN N N 15 132.1 0.07 . 1 . . . . . . . . 5249 1 138 . 1 1 36 36 GLN H H 1 8.688 0.013 . 1 . . . . . . . . 5249 1 139 . 1 1 36 36 GLN CA C 13 57.95 0.18 . 1 . . . . . . . . 5249 1 140 . 1 1 36 36 GLN HA H 1 3.911 0.013 . 1 . . . . . . . . 5249 1 stop_ save_