data_5271 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5271 _Entry.Title ; Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-01 _Entry.Accession_date 2002-02-01 _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 . 5271 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5271 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 101 5271 '13C chemical shifts' 48 5271 '15N chemical shifts' 50 5271 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 2002-02-01 original author . 5271 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5249 'Backbone chemical shifts for desulforedoxin' 5271 BMRB 5260 'Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx' 5271 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5271 _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. . 5271 1 2 Sofia Nunes . . . 5271 1 3 Frank Rusnak . . . 5271 1 4 Isabel Moura . . . 5271 1 5 Carla Ascenso . . . 5271 1 6 Jose Moura . J.G. . 5271 1 7 Brian Volkman . F. . 5271 1 8 John Markley . L. . 5271 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Fe(II)_Zn(II)Dx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Fe(II)_Zn(II)Dx _Assembly.Entry_ID 5271 _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 yes _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 5271 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 $Dx . . . native . . . . . 5271 1 2 'desulforedoxin, chain B' 1 $Dx . . . native . . . . . 5271 1 3 'iron ion, 1' 3 $FE2 . . . native . . . . . 5271 1 4 'zinc ion, 1' 2 $ZN . . . native . . . . . 5271 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 . 3 FE2 1 1 FE . . . . . . . . . . 5271 1 2 coordination single . 1 . 1 CYS 12 12 SG . 3 . 3 FE2 1 1 FE . . . . . . . . . . 5271 1 3 coordination single . 1 . 1 CYS 28 28 SG . 3 . 3 FE2 1 1 FE . . . . . . . . . . 5271 1 4 coordination single . 1 . 1 CYS 29 29 SG . 3 . 3 FE2 1 1 FE . . . . . . . . . . 5271 1 5 coordination single . 2 . 1 CYS 9 9 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5271 1 6 coordination single . 2 . 1 CYS 12 12 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5271 1 7 coordination single . 2 . 1 CYS 28 28 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5271 1 8 coordination single . 2 . 1 CYS 29 29 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5271 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 . . . . . . 5271 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID desulforedoxin system 5271 1 Dx abbreviation 5271 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'possible electron transfer protein' 5271 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dx _Entity.Sf_category entity _Entity.Sf_framecode Dx _Entity.Entry_ID 5271 _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 . . . . 5271 1 . . SWISS-PROT P00273 . 'Desulforedoxin (DX)' . . . . . 100.00 37 100.00 100.00 4.44e-11 . . . . 5271 1 . . PDB 1DHG . 'Hg-Substituted Desulforedoxin' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5271 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 . . . . 5271 1 . . PDB 1CFW . 'Ga-Substituted Desulforedoxin' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5271 1 . . PDB 1DCD . 'Desulforedoxin Complexed With Cd2+' . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5271 1 . . BMRB 5249 . desulforedoxin . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5271 1 . . BMRB 5260 . desulforedoxin . . . . . 100.00 36 100.00 100.00 4.71e-11 . . . . 5271 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID desulforedoxin common 5271 1 Dx abbreviation 5271 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 . 5271 1 2 . ASN . 5271 1 3 . GLU . 5271 1 4 . GLY . 5271 1 5 . ASP . 5271 1 6 . VAL . 5271 1 7 . TYR . 5271 1 8 . LYS . 5271 1 9 . CYS . 5271 1 10 . GLU . 5271 1 11 . LEU . 5271 1 12 . CYS . 5271 1 13 . GLY . 5271 1 14 . GLN . 5271 1 15 . VAL . 5271 1 16 . VAL . 5271 1 17 . LYS . 5271 1 18 . VAL . 5271 1 19 . LEU . 5271 1 20 . GLU . 5271 1 21 . GLU . 5271 1 22 . GLY . 5271 1 23 . GLY . 5271 1 24 . GLY . 5271 1 25 . THR . 5271 1 26 . LEU . 5271 1 27 . VAL . 5271 1 28 . CYS . 5271 1 29 . CYS . 5271 1 30 . GLY . 5271 1 31 . GLU . 5271 1 32 . ASP . 5271 1 33 . MET . 5271 1 34 . VAL . 5271 1 35 . LYS . 5271 1 36 . GLN . 5271 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 5271 1 . ASN 2 2 5271 1 . GLU 3 3 5271 1 . GLY 4 4 5271 1 . ASP 5 5 5271 1 . VAL 6 6 5271 1 . TYR 7 7 5271 1 . LYS 8 8 5271 1 . CYS 9 9 5271 1 . GLU 10 10 5271 1 . LEU 11 11 5271 1 . CYS 12 12 5271 1 . GLY 13 13 5271 1 . GLN 14 14 5271 1 . VAL 15 15 5271 1 . VAL 16 16 5271 1 . LYS 17 17 5271 1 . VAL 18 18 5271 1 . LEU 19 19 5271 1 . GLU 20 20 5271 1 . GLU 21 21 5271 1 . GLY 22 22 5271 1 . GLY 23 23 5271 1 . GLY 24 24 5271 1 . THR 25 25 5271 1 . LEU 26 26 5271 1 . VAL 27 27 5271 1 . CYS 28 28 5271 1 . CYS 29 29 5271 1 . GLY 30 30 5271 1 . GLU 31 31 5271 1 . ASP 32 32 5271 1 . MET 33 33 5271 1 . VAL 34 34 5271 1 . LYS 35 35 5271 1 . GLN 36 36 5271 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5271 _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 . 5271 2 stop_ save_ save_FE2 _Entity.Sf_category entity _Entity.Sf_framecode FE2 _Entity.Entry_ID 5271 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name FE2 _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 FE2 _Entity.Nonpolymer_comp_label $chem_comp_FE2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . FE2 . 5271 3 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 5271 _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 $Dx . 879 organism . 'Desulfovibrio gigas' 'Desulfovibrio gigas' . . Bacteria . Desulfovibrio gigas . . . . . . . . . . . . . . . . . . . . . 5271 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 5271 _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 $Dx . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5271 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 5271 _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 Thu Jun 9 09:47:52 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 5271 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5271 ZN [Zn++] SMILES CACTVS 3.341 5271 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5271 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5271 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5271 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5271 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 5271 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5271 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 . 5271 ZN stop_ save_ save_chem_comp_FE2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FE2 _Chem_comp.Entry_ID 5271 _Chem_comp.ID FE2 _Chem_comp.Provenance . _Chem_comp.Name 'FE (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FE2 _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 FE2 _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 Fe _Chem_comp.Formula_weight 55.845 _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 Thu Jun 9 09:49:50 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 [Fe+2] SMILES ACDLabs 10.04 5271 FE2 [Fe++] SMILES_CANONICAL CACTVS 3.341 5271 FE2 [Fe++] SMILES CACTVS 3.341 5271 FE2 [Fe+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5271 FE2 [Fe+2] SMILES 'OpenEye OEToolkits' 1.5.0 5271 FE2 InChI=1S/Fe/q+2 InChI InChI 1.03 5271 FE2 CWYNVVGOOAEACU-UHFFFAOYSA-N InChIKey InChI 1.03 5271 FE2 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 iron(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 5271 FE2 'iron(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5271 FE2 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 FE . FE . . FE . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5271 FE2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5271 _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 $Dx . . 2.0 . . mM . . . . 5271 1 2 'ZINC (II) ION' . . . 2 $ZN . . 1.0 . . mM . . . . 5271 1 3 'IRON (II) ION' . . . 3 $FE2 . . 1.0 . . mM . . . . 5271 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 5271 _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 5271 1 temperature 303.0 0.1 K 5271 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5271 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5271 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5271 _Software.ID 2 _Software.Name Sparky _Software.Version 3.100 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5271 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 5271 _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 5271 _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 5271 _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 . . . 5271 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 5271 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 5271 _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 . . . . . . . . . . . . . . . . . . . . . 5271 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5271 1 3 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5271 1 4 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5271 1 5 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond . . . . . . . . . . . . . . . . . . . . . 5271 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 5271 _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 5271 _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 5271 _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 5271 _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 5271 _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 5271 _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 . . . . . . . . . 5271 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5271 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5271 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 5271 _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 . 5271 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 . 2 1 2 2 ASN N N 15 114.16 0.07 . 1 . . . . . . . . 5271 1 2 . 2 1 2 2 ASN H H 1 7.780 0.013 . 1 . . . . . . . . 5271 1 3 . 2 1 2 2 ASN CA C 13 54.23 0.18 . 1 . . . . . . . . 5271 1 4 . 2 1 2 2 ASN HA H 1 4.195 0.013 . 1 . . . . . . . . 5271 1 5 . 2 1 3 3 GLU N N 15 121.10 0.07 . 1 . . . . . . . . 5271 1 6 . 2 1 3 3 GLU H H 1 8.584 0.013 . 1 . . . . . . . . 5271 1 7 . 2 1 3 3 GLU CA C 13 60.59 0.18 . 1 . . . . . . . . 5271 1 8 . 2 1 3 3 GLU HA H 1 2.942 0.013 . 1 . . . . . . . . 5271 1 9 . 2 1 4 4 GLY N N 15 114.49 0.07 . 1 . . . . . . . . 5271 1 10 . 2 1 4 4 GLY H H 1 8.609 0.013 . 1 . . . . . . . . 5271 1 11 . 2 1 4 4 GLY CA C 13 47.22 0.18 . 1 . . . . . . . . 5271 1 12 . 2 1 4 4 GLY HA2 H 1 3.318 0.013 . 1 . . . . . . . . 5271 1 13 . 2 1 4 4 GLY HA3 H 1 4.130 0.013 . 1 . . . . . . . . 5271 1 14 . 2 1 5 5 ASP N N 15 121.42 0.07 . 1 . . . . . . . . 5271 1 15 . 2 1 5 5 ASP H H 1 7.603 0.013 . 1 . . . . . . . . 5271 1 16 . 2 1 5 5 ASP CA C 13 57.24 0.18 . 1 . . . . . . . . 5271 1 17 . 2 1 5 5 ASP HA H 1 4.180 0.013 . 1 . . . . . . . . 5271 1 18 . 2 1 6 6 VAL N N 15 121.55 0.07 . 1 . . . . . . . . 5271 1 19 . 2 1 6 6 VAL H H 1 8.476 0.013 . 1 . . . . . . . . 5271 1 20 . 2 1 6 6 VAL CA C 13 63.32 0.18 . 1 . . . . . . . . 5271 1 21 . 2 1 6 6 VAL HA H 1 4.672 0.013 . 1 . . . . . . . . 5271 1 22 . 2 1 7 7 TYR N N 15 125.77 0.07 . 1 . . . . . . . . 5271 1 23 . 2 1 7 7 TYR H H 1 8.765 0.013 . 1 . . . . . . . . 5271 1 24 . 2 1 7 7 TYR CA C 13 59.28 0.18 . 1 . . . . . . . . 5271 1 25 . 2 1 7 7 TYR HA H 1 4.726 0.013 . 1 . . . . . . . . 5271 1 26 . 2 1 8 8 LYS N N 15 121.40 0.07 . 1 . . . . . . . . 5271 1 27 . 2 1 8 8 LYS H H 1 8.795 0.013 . 1 . . . . . . . . 5271 1 28 . 2 1 8 8 LYS CA C 13 56.05 0.18 . 1 . . . . . . . . 5271 1 29 . 2 1 8 8 LYS HA H 1 5.309 0.013 . 1 . . . . . . . . 5271 1 30 . 2 1 9 9 CYS N N 15 129.40 0.07 . 1 . . . . . . . . 5271 1 31 . 2 1 9 9 CYS H H 1 9.226 0.013 . 1 . . . . . . . . 5271 1 32 . 2 1 9 9 CYS CA C 13 59.80 0.18 . 1 . . . . . . . . 5271 1 33 . 2 1 9 9 CYS HA H 1 4.785 0.013 . 1 . . . . . . . . 5271 1 34 . 2 1 10 10 GLU N N 15 129.07 0.07 . 1 . . . . . . . . 5271 1 35 . 2 1 10 10 GLU H H 1 9.425 0.013 . 1 . . . . . . . . 5271 1 36 . 2 1 10 10 GLU CA C 13 60.32 0.18 . 1 . . . . . . . . 5271 1 37 . 2 1 10 10 GLU HA H 1 4.062 0.013 . 1 . . . . . . . . 5271 1 38 . 2 1 11 11 LEU N N 15 122.82 0.07 . 1 . . . . . . . . 5271 1 39 . 2 1 11 11 LEU H H 1 8.978 0.013 . 1 . . . . . . . . 5271 1 40 . 2 1 11 11 LEU CA C 13 60.57 0.18 . 1 . . . . . . . . 5271 1 41 . 2 1 11 11 LEU HA H 1 4.365 0.013 . 1 . . . . . . . . 5271 1 42 . 2 1 12 12 CYS N N 15 120.29 0.07 . 1 . . . . . . . . 5271 1 43 . 2 1 12 12 CYS H H 1 9.164 0.013 . 1 . . . . . . . . 5271 1 44 . 2 1 12 12 CYS CA C 13 61.38 0.18 . 1 . . . . . . . . 5271 1 45 . 2 1 12 12 CYS HA H 1 4.852 0.013 . 1 . . . . . . . . 5271 1 46 . 2 1 13 13 GLY N N 15 113.14 0.07 . 1 . . . . . . . . 5271 1 47 . 2 1 13 13 GLY H H 1 7.596 0.013 . 1 . . . . . . . . 5271 1 48 . 2 1 13 13 GLY CA C 13 48.06 0.18 . 1 . . . . . . . . 5271 1 49 . 2 1 13 13 GLY HA2 H 1 4.101 0.013 . 1 . . . . . . . . 5271 1 50 . 2 1 13 13 GLY HA3 H 1 3.558 0.013 . 1 . . . . . . . . 5271 1 51 . 2 1 14 14 GLN N N 15 123.54 0.07 . 1 . . . . . . . . 5271 1 52 . 2 1 14 14 GLN H H 1 8.458 0.013 . 1 . . . . . . . . 5271 1 53 . 2 1 14 14 GLN CA C 13 60.48 0.18 . 1 . . . . . . . . 5271 1 54 . 2 1 14 14 GLN HA H 1 3.867 0.013 . 1 . . . . . . . . 5271 1 55 . 2 1 15 15 VAL N N 15 123.56 0.07 . 1 . . . . . . . . 5271 1 56 . 2 1 15 15 VAL H H 1 8.377 0.013 . 1 . . . . . . . . 5271 1 57 . 2 1 15 15 VAL CA C 13 63.15 0.18 . 1 . . . . . . . . 5271 1 58 . 2 1 15 15 VAL HA H 1 4.973 0.013 . 1 . . . . . . . . 5271 1 59 . 2 1 16 16 VAL N N 15 118.18 0.07 . 1 . . . . . . . . 5271 1 60 . 2 1 16 16 VAL H H 1 9.201 0.013 . 1 . . . . . . . . 5271 1 61 . 2 1 16 16 VAL CA C 13 59.79 0.18 . 1 . . . . . . . . 5271 1 62 . 2 1 16 16 VAL HA H 1 5.240 0.013 . 1 . . . . . . . . 5271 1 63 . 2 1 17 17 LYS N N 15 120.75 0.07 . 1 . . . . . . . . 5271 1 64 . 2 1 17 17 LYS H H 1 8.781 0.013 . 1 . . . . . . . . 5271 1 65 . 2 1 17 17 LYS CA C 13 55.43 0.18 . 1 . . . . . . . . 5271 1 66 . 2 1 17 17 LYS HA H 1 5.072 0.013 . 1 . . . . . . . . 5271 1 67 . 2 1 18 18 VAL N N 15 125.71 0.07 . 1 . . . . . . . . 5271 1 68 . 2 1 18 18 VAL H H 1 8.589 0.013 . 1 . . . . . . . . 5271 1 69 . 2 1 18 18 VAL CA C 13 65.63 0.18 . 1 . . . . . . . . 5271 1 70 . 2 1 18 18 VAL HA H 1 3.261 0.013 . 1 . . . . . . . . 5271 1 71 . 2 1 19 19 LEU N N 15 130.71 0.07 . 1 . . . . . . . . 5271 1 72 . 2 1 19 19 LEU H H 1 8.855 0.013 . 1 . . . . . . . . 5271 1 73 . 2 1 19 19 LEU CA C 13 57.79 0.18 . 1 . . . . . . . . 5271 1 74 . 2 1 19 19 LEU HA H 1 4.141 0.013 . 1 . . . . . . . . 5271 1 75 . 2 1 20 20 GLU N N 15 116.00 0.07 . 1 . . . . . . . . 5271 1 76 . 2 1 20 20 GLU H H 1 7.053 0.013 . 1 . . . . . . . . 5271 1 77 . 2 1 20 20 GLU CA C 13 56.96 0.18 . 1 . . . . . . . . 5271 1 78 . 2 1 20 20 GLU HA H 1 4.335 0.013 . 1 . . . . . . . . 5271 1 79 . 2 1 21 21 GLU N N 15 123.07 0.07 . 1 . . . . . . . . 5271 1 80 . 2 1 21 21 GLU H H 1 8.289 0.013 . 1 . . . . . . . . 5271 1 81 . 2 1 26 26 LEU N N 15 127.40 0.07 . 1 . . . . . . . . 5271 1 82 . 2 1 26 26 LEU H H 1 8.975 0.013 . 1 . . . . . . . . 5271 1 83 . 2 1 27 27 VAL CA C 13 64.27 0.18 . 1 . . . . . . . . 5271 1 84 . 2 1 27 27 VAL HA H 1 4.940 0.013 . 1 . . . . . . . . 5271 1 85 . 2 1 28 28 CYS N N 15 127.36 0.07 . 1 . . . . . . . . 5271 1 86 . 2 1 28 28 CYS H H 1 8.623 0.013 . 1 . . . . . . . . 5271 1 87 . 2 1 28 28 CYS CA C 13 63.15 0.18 . 1 . . . . . . . . 5271 1 88 . 2 1 28 28 CYS HA H 1 4.489 0.013 . 1 . . . . . . . . 5271 1 89 . 2 1 29 29 CYS N N 15 123.99 0.07 . 1 . . . . . . . . 5271 1 90 . 2 1 29 29 CYS H H 1 7.291 0.013 . 1 . . . . . . . . 5271 1 91 . 2 1 29 29 CYS CA C 13 65.79 0.18 . 1 . . . . . . . . 5271 1 92 . 2 1 29 29 CYS HA H 1 3.975 0.013 . 1 . . . . . . . . 5271 1 93 . 2 1 30 30 GLY N N 15 101.72 0.07 . 1 . . . . . . . . 5271 1 94 . 2 1 30 30 GLY H H 1 8.378 0.013 . 1 . . . . . . . . 5271 1 95 . 2 1 30 30 GLY CA C 13 45.59 0.18 . 1 . . . . . . . . 5271 1 96 . 2 1 30 30 GLY HA2 H 1 3.865 0.013 . 1 . . . . . . . . 5271 1 97 . 2 1 31 31 GLU N N 15 121.53 0.07 . 1 . . . . . . . . 5271 1 98 . 2 1 31 31 GLU H H 1 8.266 0.013 . 1 . . . . . . . . 5271 1 99 . 2 1 31 31 GLU CA C 13 56.47 0.18 . 1 . . . . . . . . 5271 1 100 . 2 1 31 31 GLU HA H 1 4.993 0.013 . 1 . . . . . . . . 5271 1 101 . 2 1 32 32 ASP N N 15 127.25 0.07 . 1 . . . . . . . . 5271 1 102 . 2 1 32 32 ASP H H 1 9.161 0.013 . 1 . . . . . . . . 5271 1 103 . 2 1 32 32 ASP CA C 13 58.16 0.18 . 1 . . . . . . . . 5271 1 104 . 2 1 32 32 ASP HA H 1 5.071 0.013 . 1 . . . . . . . . 5271 1 105 . 2 1 33 33 MET N N 15 122.28 0.07 . 1 . . . . . . . . 5271 1 106 . 2 1 33 33 MET H H 1 8.765 0.013 . 1 . . . . . . . . 5271 1 107 . 2 1 33 33 MET CA C 13 59.54 0.013 . 1 . . . . . . . . 5271 1 108 . 2 1 33 33 MET HA H 1 4.579 0.013 . 1 . . . . . . . . 5271 1 109 . 2 1 34 34 VAL N N 15 123.10 0.07 . 1 . . . . . . . . 5271 1 110 . 2 1 34 34 VAL H H 1 9.305 0.013 . 1 . . . . . . . . 5271 1 111 . 2 1 34 34 VAL CA C 13 64.77 0.18 . 1 . . . . . . . . 5271 1 112 . 2 1 34 34 VAL HA H 1 4.196 0.013 . 1 . . . . . . . . 5271 1 113 . 2 1 35 35 LYS N N 15 134.17 0.07 . 1 . . . . . . . . 5271 1 114 . 2 1 35 35 LYS H H 1 8.814 0.013 . 1 . . . . . . . . 5271 1 115 . 2 1 35 35 LYS CA C 13 59.71 0.18 . 1 . . . . . . . . 5271 1 116 . 2 1 35 35 LYS HA H 1 3.152 0.013 . 1 . . . . . . . . 5271 1 117 . 2 1 36 36 GLN N N 15 132.04 0.07 . 1 . . . . . . . . 5271 1 118 . 2 1 36 36 GLN H H 1 8.591 0.013 . 1 . . . . . . . . 5271 1 119 . 2 1 36 36 GLN CA C 13 57.90 0.18 . 1 . . . . . . . . 5271 1 120 . 2 1 36 36 GLN HA H 1 3.873 0.013 . 1 . . . . . . . . 5271 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5271 _Assigned_chem_shift_list.ID 2 _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 . 5271 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 52.89 0.18 . 1 . . . . . . . . 5271 2 2 . 1 1 1 1 ALA HA H 1 3.264 0.013 . 1 . . . . . . . . 5271 2 3 . 1 1 2 2 ASN N N 15 114.73 0.07 . 1 . . . . . . . . 5271 2 4 . 1 1 2 2 ASN H H 1 8.307 0.013 . 1 . . . . . . . . 5271 2 5 . 1 1 2 2 ASN CA C 13 54.73 0.18 . 1 . . . . . . . . 5271 2 6 . 1 1 2 2 ASN HA H 1 4.723 0.013 . 1 . . . . . . . . 5271 2 7 . 1 1 3 3 GLU N N 15 121.45 0.07 . 1 . . . . . . . . 5271 2 8 . 1 1 3 3 GLU H H 1 8.960 0.013 . 1 . . . . . . . . 5271 2 9 . 1 1 3 3 GLU CA C 13 60.93 0.18 . 1 . . . . . . . . 5271 2 10 . 1 1 3 3 GLU HA H 1 3.333 0.013 . 1 . . . . . . . . 5271 2 11 . 1 1 4 4 GLY N N 15 114.77 0.07 . 1 . . . . . . . . 5271 2 12 . 1 1 4 4 GLY H H 1 8.889 0.013 . 1 . . . . . . . . 5271 2 13 . 1 1 4 4 GLY CA C 13 47.09 0.18 . 1 . . . . . . . . 5271 2 14 . 1 1 4 4 GLY HA2 H 1 3.159 0.013 . 1 . . . . . . . . 5271 2 15 . 1 1 4 4 GLY HA3 H 1 4.143 0.013 . 1 . . . . . . . . 5271 2 16 . 1 1 5 5 ASP N N 15 121.70 0.07 . 1 . . . . . . . . 5271 2 17 . 1 1 5 5 ASP H H 1 7.924 0.013 . 1 . . . . . . . . 5271 2 18 . 1 1 5 5 ASP CA C 13 57.57 0.18 . 1 . . . . . . . . 5271 2 19 . 1 1 5 5 ASP HA H 1 4.406 0.013 . 1 . . . . . . . . 5271 2 20 . 1 1 6 6 VAL N N 15 121.75 0.07 . 1 . . . . . . . . 5271 2 21 . 1 1 6 6 VAL H H 1 8.652 0.013 . 1 . . . . . . . . 5271 2 22 . 1 1 6 6 VAL CA C 13 63.45 0.18 . 1 . . . . . . . . 5271 2 23 . 1 1 6 6 VAL HA H 1 4.778 0.013 . 1 . . . . . . . . 5271 2 24 . 1 1 7 7 TYR N N 15 125.90 0.07 . 1 . . . . . . . . 5271 2 25 . 1 1 7 7 TYR H H 1 8.817 0.013 . 1 . . . . . . . . 5271 2 26 . 1 1 7 7 TYR CA C 13 59.50 0.18 . 1 . . . . . . . . 5271 2 27 . 1 1 7 7 TYR HA H 1 4.882 0.013 . 1 . . . . . . . . 5271 2 28 . 1 1 16 16 VAL N N 15 117.72 0.07 . 1 . . . . . . . . 5271 2 29 . 1 1 16 16 VAL H H 1 8.880 0.013 . 1 . . . . . . . . 5271 2 30 . 1 1 17 17 LYS N N 15 120.73 0.07 . 1 . . . . . . . . 5271 2 31 . 1 1 17 17 LYS H H 1 8.719 0.013 . 1 . . . . . . . . 5271 2 32 . 1 1 17 17 LYS CA C 13 55.52 0.18 . 1 . . . . . . . . 5271 2 33 . 1 1 17 17 LYS HA H 1 5.179 0.013 . 1 . . . . . . . . 5271 2 34 . 1 1 18 18 VAL N N 15 126.07 0.07 . 1 . . . . . . . . 5271 2 35 . 1 1 18 18 VAL H H 1 8.898 0.013 . 1 . . . . . . . . 5271 2 36 . 1 1 18 18 VAL CA C 13 66.14 0.18 . 1 . . . . . . . . 5271 2 37 . 1 1 18 18 VAL HA H 1 3.816 0.013 . 1 . . . . . . . . 5271 2 38 . 1 1 19 19 LEU N N 15 131.03 0.07 . 1 . . . . . . . . 5271 2 39 . 1 1 19 19 LEU H H 1 9.263 0.013 . 1 . . . . . . . . 5271 2 40 . 1 1 19 19 LEU CA C 13 57.97 0.18 . 1 . . . . . . . . 5271 2 41 . 1 1 19 19 LEU HA H 1 4.326 0.013 . 1 . . . . . . . . 5271 2 42 . 1 1 20 20 GLU N N 15 116.32 0.07 . 1 . . . . . . . . 5271 2 43 . 1 1 20 20 GLU H H 1 7.493 0.013 . 1 . . . . . . . . 5271 2 44 . 1 1 20 20 GLU CA C 13 57.21 0.18 . 1 . . . . . . . . 5271 2 45 . 1 1 20 20 GLU HA H 1 4.551 0.013 . 1 . . . . . . . . 5271 2 46 . 1 1 21 21 GLU N N 15 122.99 0.07 . 1 . . . . . . . . 5271 2 47 . 1 1 21 21 GLU H H 1 8.660 0.013 . 1 . . . . . . . . 5271 2 48 . 1 1 21 21 GLU CA C 13 58.65 0.18 . 1 . . . . . . . . 5271 2 49 . 1 1 21 21 GLU HA H 1 4.061 0.013 . 1 . . . . . . . . 5271 2 50 . 1 1 22 22 GLY N N 15 106.53 0.07 . 1 . . . . . . . . 5271 2 51 . 1 1 22 22 GLY H H 1 7.184 0.013 . 1 . . . . . . . . 5271 2 52 . 1 1 22 22 GLY CA C 13 47.44 0.18 . 1 . . . . . . . . 5271 2 53 . 1 1 22 22 GLY HA2 H 1 3.896 0.013 . 1 . . . . . . . . 5271 2 54 . 1 1 23 23 GLY N N 15 102.84 0.07 . 1 . . . . . . . . 5271 2 55 . 1 1 23 23 GLY H H 1 7.905 0.013 . 1 . . . . . . . . 5271 2 56 . 1 1 24 24 GLY N N 15 112.58 0.07 . 1 . . . . . . . . 5271 2 57 . 1 1 24 24 GLY H H 1 8.520 0.013 . 1 . . . . . . . . 5271 2 58 . 1 1 24 24 GLY CA C 13 49.11 0.18 . 1 . . . . . . . . 5271 2 59 . 1 1 24 24 GLY HA2 H 1 4.759 0.013 . 1 . . . . . . . . 5271 2 60 . 1 1 25 25 THR N N 15 120.05 0.07 . 1 . . . . . . . . 5271 2 61 . 1 1 25 25 THR H H 1 8.847 0.013 . 1 . . . . . . . . 5271 2 62 . 1 1 25 25 THR CA C 13 64.36 0.18 . 1 . . . . . . . . 5271 2 63 . 1 1 25 25 THR HA H 1 4.051 0.013 . 1 . . . . . . . . 5271 2 64 . 1 1 26 26 LEU N N 15 126.98 0.07 . 1 . . . . . . . . 5271 2 65 . 1 1 26 26 LEU H H 1 7.968 0.013 . 1 . . . . . . . . 5271 2 66 . 1 1 26 26 LEU CA C 13 57.36 0.18 . 1 . . . . . . . . 5271 2 67 . 1 1 26 26 LEU HA H 1 4.438 0.013 . 1 . . . . . . . . 5271 2 68 . 1 1 32 32 ASP N N 15 126.47 0.18 . 1 . . . . . . . . 5271 2 69 . 1 1 32 32 ASP H H 1 8.177 0.013 . 1 . . . . . . . . 5271 2 70 . 1 1 34 34 VAL CA C 13 64.74 0.18 . 1 . . . . . . . . 5271 2 71 . 1 1 34 34 VAL HA H 1 4.046 0.013 . 1 . . . . . . . . 5271 2 72 . 1 1 35 35 LYS N N 15 134.18 0.07 . 1 . . . . . . . . 5271 2 73 . 1 1 35 35 LYS H H 1 8.788 0.013 . 1 . . . . . . . . 5271 2 74 . 1 1 35 35 LYS CA C 13 59.78 0.18 . 1 . . . . . . . . 5271 2 75 . 1 1 35 35 LYS HA H 1 3.221 0.013 . 1 . . . . . . . . 5271 2 76 . 1 1 36 36 GLN N N 15 132.04 0.07 . 1 . . . . . . . . 5271 2 77 . 1 1 36 36 GLN H H 1 8.591 0.013 . 1 . . . . . . . . 5271 2 78 . 1 1 36 36 GLN CA C 13 58.12 0.18 . 1 . . . . . . . . 5271 2 79 . 1 1 36 36 GLN HA H 1 4.039 0.013 . 1 . . . . . . . . 5271 2 stop_ save_