data_6289 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6289 _Entry.Title ; NMR Structure of the Free Zinc Binding C-terminal Domain of SecA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-13 _Entry.Accession_date 2004-08-13 _Entry.Last_release_date . _Entry.Original_release_date . _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 William Matousek . M. . 6289 2 Andrei Alexandrescu . T. . 6289 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6289 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 6289 '15N chemical shifts' 18 6289 '1H chemical shifts' 113 6289 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-06-16 2004-08-13 update author 'update entry citation' 6289 1 . . 2004-09-01 2004-08-13 original author 'original release' 6289 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6289 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15488768 _Citation.Full_citation . _Citation.Title 'NMR structure of the C-terminal domain of SecA in the free state.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1702 _Citation.Journal_issue 2 _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 163 _Citation.Page_last 171 _Citation.Year 2004 _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 William Matousek . M. . 6289 1 2 Andrei Alexandrescu . T. . 6289 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'beta hairpin' 6289 1 SecA 6289 1 'zinc finger' 6289 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system_SecA_Ct _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system_SecA_Ct _Assembly.Entry_ID 6289 _Assembly.ID 1 _Assembly.Name SecA_Ct _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 'C-terminal 22 residue domains of SecA from E. coli.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6289 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 SecA_Ct 1 $SecA_Ct . . . native . . . . . 6289 1 2 'Zinc ion' 2 $ZN . . . native . . . . . 6289 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 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6289 1 2 coordination single . 1 . 1 CYS 8 8 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6289 1 3 coordination single . 1 . 1 CYS 17 17 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6289 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SecA_Ct abbreviation 6289 1 SecA_Ct system 6289 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SecA_Ct _Entity.Sf_category entity _Entity.Sf_framecode SecA_Ct _Entity.Entry_ID 6289 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SecA_Ct _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 ; GRNDPCPCGSGKKYKQCHGR LQ ; _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 22 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2010-09-18 _Entity.DB_query_revised_last_date 2009-12-05 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 . . SP A4G8S7 . 'RecName: Full=Protein translocase subunit secA' . . . . . 95.45 921 100.00 100.00 8.28e-07 . . . . 6289 1 . . SP A4TQ74 . 'RecName: Full=Protein translocase subunit secA' . . . . . 100.00 904 100.00 100.00 1.77e-07 . . . . 6289 1 . . SP A1JJK2 . 'RecName: Full=Protein translocase subunit secA' . . . . . 100.00 904 100.00 100.00 1.77e-07 . . . . 6289 1 . . SP A2SJF9 . 'RecName: Full=Protein translocase subunit secA' . . . . . 95.45 918 100.00 100.00 8.28e-07 . . . . 6289 1 . . REF NP_454748 . 'preprotein translocase subunit SecA [Salmonella enterica subsp. enterica serovar Typhi str. CT18]' . . . . . 95.45 901 100.00 100.00 8.28e-07 . . . . 6289 1 . . SP A1A7E3 . 'RecName: Full=Protein translocase subunit secA' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . REF NP_308129 . 'preprotein translocase subunit SecA [Escherichia coli O157:H7 str. Sakai]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . REF NP_414640 . 'preprotein translocase subunit, ATPase [Escherichia coli str. K-12 substr. MG1655]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . REF AP_000761 . 'preprotein translocase subunit, ATPase that targets protein precursors to the SecYE core translocon [Escherichia coli str. K-1' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . REF NP_285794 . 'preprotein translocase subunit SecA [Escherichia coli O157:H7 EDL933]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . GB AAM87165 . 'preprotein translocase; secretion protein [Yersinia pestis KIM 10]' . . . . . 100.00 904 100.00 100.00 1.77e-07 . . . . 6289 1 . . PIR AE0519 . 'preprotein translocase SecA chain [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)' . . . . . 95.45 901 100.00 100.00 8.28e-07 . . . . 6289 1 . . GB AAG54402 . 'preprotein translocase; secretion protein [Escherichia coli O157:H7 EDL933]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . GB AAL19100 . 'preprotein translocase; secretion protein of IISP family [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]' . . . . . 95.45 901 100.00 100.00 8.28e-07 . . . . 6289 1 . . GB AAA24619 . 'secA protein [Escherichia coli]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . GB AAC73209 . 'preprotein translocase subunit, ATPase [Escherichia coli str. K-12 substr. MG1655]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . EMBL CAH19937 . 'Type II general secretory pathway preprotein translocase ATPase subunit secA [Yersinia pseudotuberculosis IP 32953]' . . . . . 100.00 904 100.00 100.00 1.77e-07 . . . . 6289 1 . . EMBL CAL10790 . 'preprotein translocase SecA [Yersinia enterocolitica subsp. enterocolitica 8081]' . . . . . 100.00 904 100.00 100.00 1.77e-07 . . . . 6289 1 . . EMBL CAD01293 . 'preprotein translocase SecA subunit [Salmonella enterica subsp. enterica serovar Typhi]' . . . . . 95.45 901 100.00 100.00 8.28e-07 . . . . 6289 1 . . EMBL CAG76705 . 'preprotein translocase SecA subunit [Pectobacterium atrosepticum SCRI1043]' . . . . . 100.00 900 100.00 100.00 1.77e-07 . . . . 6289 1 . . DBJ BAI23462 . 'preprotein translocase subunit SecA [Escherichia coli O26:H11 str. 11368]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . EMBL CAA38875 . 'SecA protein [Escherichia coli]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . DBJ BAG75624 . 'preprotein translocase SecA [Escherichia coli SE11]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . DBJ BAH61745 . 'preprotein translocase ATPase subunit [Klebsiella pneumoniae NTUH-K2044]' . . . . . 95.45 901 100.00 100.00 8.28e-07 . . . . 6289 1 . . DBJ BAB33525 . 'preprotein translocase SecA [Escherichia coli O157:H7 str. Sakai]' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 . . DBJ BAB96666 . 'preprotein translocase subunit, ATPase that targets protein precursors to the SecYE core translocon [Escherichia coli str. K12' . . . . . 100.00 901 100.00 100.00 1.77e-07 . . . . 6289 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SecA_Ct abbreviation 6289 1 SecA_Ct common 6289 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 . GLY . 6289 1 2 . ARG . 6289 1 3 . ASN . 6289 1 4 . ASP . 6289 1 5 . PRO . 6289 1 6 . CYS . 6289 1 7 . PRO . 6289 1 8 . CYS . 6289 1 9 . GLY . 6289 1 10 . SER . 6289 1 11 . GLY . 6289 1 12 . LYS . 6289 1 13 . LYS . 6289 1 14 . TYR . 6289 1 15 . LYS . 6289 1 16 . GLN . 6289 1 17 . CYS . 6289 1 18 . HIS . 6289 1 19 . GLY . 6289 1 20 . ARG . 6289 1 21 . LEU . 6289 1 22 . GLN . 6289 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6289 1 . ARG 2 2 6289 1 . ASN 3 3 6289 1 . ASP 4 4 6289 1 . PRO 5 5 6289 1 . CYS 6 6 6289 1 . PRO 7 7 6289 1 . CYS 8 8 6289 1 . GLY 9 9 6289 1 . SER 10 10 6289 1 . GLY 11 11 6289 1 . LYS 12 12 6289 1 . LYS 13 13 6289 1 . TYR 14 14 6289 1 . LYS 15 15 6289 1 . GLN 16 16 6289 1 . CYS 17 17 6289 1 . HIS 18 18 6289 1 . GLY 19 19 6289 1 . ARG 20 20 6289 1 . LEU 21 21 6289 1 . GLN 22 22 6289 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6289 _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 . 6289 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 6289 _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 $SecA_Ct . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6289 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 6289 _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 $SecA_Ct . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6289 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 6289 _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 15 12:20:01 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 InChI=1S/Zn/q+2 InChI InChI 1.03 6289 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6289 ZN [Zn++] SMILES CACTVS 3.341 6289 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6289 ZN [Zn+2] SMILES ACDLabs 10.04 6289 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6289 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6289 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 6289 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6289 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 . 6289 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6289 _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 SecA_Ct . . . 1 $SecA_Ct . . 2.5 . . mM . . . . 6289 1 2 'zinc chloride' . . . . . . . 2.7 . . mM . . . . 6289 1 3 'potassium phosphate' . . . . . . . 10 . . mM . . . . 6289 1 4 H2O . . . . . . . 90 . . % . . . . 6289 1 5 D2O . . . . . . . 10 . . % . . . . 6289 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 6289 _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 'ionic strength' 0.01 0 M 6289 1 pH 7.4 0.1 pH 6289 1 pressure 1 0 atm 6289 1 temperature 298 0.1 K 6289 1 stop_ save_ save_sample_condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_2 _Sample_condition_list.Entry_ID 6289 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 0 M 6289 2 pH 6.03 0.1 pH 6289 2 pressure 1 0 atm 6289 2 temperature 298 0.1 K 6289 2 stop_ save_ save_sample_condition_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_3 _Sample_condition_list.Entry_ID 6289 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 0 M 6289 3 pH 6.80 0.1 pH 6289 3 pressure 1 0 atm 6289 3 temperature 298 0.1 K 6289 3 stop_ save_ save_sample_condition_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_4 _Sample_condition_list.Entry_ID 6289 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 0 M 6289 4 pH 6.43 0.1 pH 6289 4 pressure 1 0 atm 6289 4 temperature 298 0.1 K 6289 4 stop_ save_ ############################ # Computer software used # ############################ save_software_VNMR _Software.Sf_category software _Software.Sf_framecode software_VNMR _Software.Entry_ID 6289 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . save_ save_software_Felix _Software.Sf_category software _Software.Sf_framecode software_Felix _Software.Entry_ID 6289 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6289 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6289 _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 Varian Inova . 500 . . . 6289 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 6289 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 1 2 '2D 1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 1 3 'natural abundance 1H15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 1 4 '1D hydrogen exchange' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 1 5 'natural abundance 1H13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 1 6 '1H 2D ECOSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 1 7 '1H 2D phase sensitive COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6289 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 6289 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6289 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6289 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'natural abundance 1H15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6289 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1D hydrogen exchange' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6289 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'natural abundance 1H13C 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6289 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H 2D ECOSY' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6289 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H 2D phase sensitive COSY' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6289 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6289 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6289 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6289 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6289 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _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 . 6289 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 GLY HA2 H 1 3.96 0.05 . 2 . . . . . . . . 6289 1 2 . 1 1 1 1 GLY HA3 H 1 3.90 0.05 . 2 . . . . . . . . 6289 1 3 . 1 1 1 1 GLY CA C 13 43.54 0.10 . 1 . . . . . . . . 6289 1 4 . 1 1 2 2 ARG HA H 1 4.14 0.05 . 1 . . . . . . . . 6289 1 5 . 1 1 2 2 ARG HB2 H 1 2.09 0.05 . 2 . . . . . . . . 6289 1 6 . 1 1 2 2 ARG HB3 H 1 1.93 0.05 . 2 . . . . . . . . 6289 1 7 . 1 1 2 2 ARG HG2 H 1 2.27 0.05 . 2 . . . . . . . . 6289 1 8 . 1 1 2 2 ARG CA C 13 56.88 0.10 . 1 . . . . . . . . 6289 1 9 . 1 1 2 2 ARG CB C 13 30.32 0.10 . 1 . . . . . . . . 6289 1 10 . 1 1 2 2 ARG N N 15 125.19 0.10 . 1 . . . . . . . . 6289 1 11 . 1 1 2 2 ARG H H 1 7.91 0.10 . 2 . . . . . . . . 6289 1 12 . 1 1 3 3 ASN HA H 1 4.87 0.05 . 1 . . . . . . . . 6289 1 13 . 1 1 3 3 ASN HB2 H 1 2.52 0.05 . 1 . . . . . . . . 6289 1 14 . 1 1 3 3 ASN HB3 H 1 2.79 0.05 . 1 . . . . . . . . 6289 1 15 . 1 1 3 3 ASN CA C 13 53.65 0.10 . 1 . . . . . . . . 6289 1 16 . 1 1 3 3 ASN CB C 13 40.29 0.10 . 1 . . . . . . . . 6289 1 17 . 1 1 3 3 ASN N N 15 120.13 0.10 . 1 . . . . . . . . 6289 1 18 . 1 1 3 3 ASN H H 1 7.69 0.10 . 1 . . . . . . . . 6289 1 19 . 1 1 4 4 ASP HA H 1 4.97 0.05 . 1 . . . . . . . . 6289 1 20 . 1 1 4 4 ASP HB2 H 1 2.69 0.05 . 1 . . . . . . . . 6289 1 21 . 1 1 4 4 ASP HB3 H 1 2.97 0.05 . 1 . . . . . . . . 6289 1 22 . 1 1 4 4 ASP CA C 13 52.93 0.10 . 1 . . . . . . . . 6289 1 23 . 1 1 4 4 ASP CB C 13 39.30 0.10 . 1 . . . . . . . . 6289 1 24 . 1 1 4 4 ASP N N 15 115.64 0.10 . 1 . . . . . . . . 6289 1 25 . 1 1 4 4 ASP H H 1 7.63 0.10 . 1 . . . . . . . . 6289 1 26 . 1 1 5 5 PRO HA H 1 4.35 0.05 . 1 . . . . . . . . 6289 1 27 . 1 1 5 5 PRO HB2 H 1 2.25 0.05 . 2 . . . . . . . . 6289 1 28 . 1 1 5 5 PRO HB3 H 1 1.76 0.05 . 2 . . . . . . . . 6289 1 29 . 1 1 5 5 PRO HG2 H 1 2.11 0.05 . 2 . . . . . . . . 6289 1 30 . 1 1 5 5 PRO HG3 H 1 1.97 0.05 . 2 . . . . . . . . 6289 1 31 . 1 1 5 5 PRO HD2 H 1 3.91 0.05 . 2 . . . . . . . . 6289 1 32 . 1 1 5 5 PRO HD3 H 1 3.60 0.05 . 2 . . . . . . . . 6289 1 33 . 1 1 5 5 PRO CA C 13 63.30 0.10 . 1 . . . . . . . . 6289 1 34 . 1 1 5 5 PRO CB C 13 32.05 0.10 . 1 . . . . . . . . 6289 1 35 . 1 1 5 5 PRO CG C 13 28.11 0.10 . 1 . . . . . . . . 6289 1 36 . 1 1 5 5 PRO CD C 13 50.70 0.10 . 1 . . . . . . . . 6289 1 37 . 1 1 6 6 CYS HA H 1 4.45 0.05 . 1 . . . . . . . . 6289 1 38 . 1 1 6 6 CYS HB2 H 1 2.43 0.05 . 1 . . . . . . . . 6289 1 39 . 1 1 6 6 CYS HB3 H 1 3.29 0.05 . 1 . . . . . . . . 6289 1 40 . 1 1 6 6 CYS CA C 13 59.78 0.10 . 1 . . . . . . . . 6289 1 41 . 1 1 6 6 CYS CB C 13 30.03 0.10 . 1 . . . . . . . . 6289 1 42 . 1 1 6 6 CYS N N 15 115.64 0.10 . 1 . . . . . . . . 6289 1 43 . 1 1 6 6 CYS H H 1 7.61 0.10 . 1 . . . . . . . . 6289 1 44 . 1 1 7 7 PRO HA H 1 4.45 0.05 . 1 . . . . . . . . 6289 1 45 . 1 1 7 7 PRO HB2 H 1 1.92 0.05 . 2 . . . . . . . . 6289 1 46 . 1 1 7 7 PRO HB3 H 1 2.33 0.05 . 2 . . . . . . . . 6289 1 47 . 1 1 7 7 PRO HG2 H 1 2.42 0.05 . 2 . . . . . . . . 6289 1 48 . 1 1 7 7 PRO HD2 H 1 4.47 0.05 . 2 . . . . . . . . 6289 1 49 . 1 1 7 7 PRO HD3 H 1 4.07 0.05 . 2 . . . . . . . . 6289 1 50 . 1 1 7 7 PRO CA C 13 64.80 0.10 . 1 . . . . . . . . 6289 1 51 . 1 1 7 7 PRO CB C 13 32.47 0.10 . 1 . . . . . . . . 6289 1 52 . 1 1 7 7 PRO CG C 13 29.86 0.10 . 1 . . . . . . . . 6289 1 53 . 1 1 7 7 PRO CD C 13 53.59 0.10 . 1 . . . . . . . . 6289 1 54 . 1 1 8 8 CYS HA H 1 4.60 0.05 . 1 . . . . . . . . 6289 1 55 . 1 1 8 8 CYS HB2 H 1 3.24 0.05 . 1 . . . . . . . . 6289 1 56 . 1 1 8 8 CYS HB3 H 1 2.86 0.05 . 1 . . . . . . . . 6289 1 57 . 1 1 8 8 CYS CA C 13 59.61 0.10 . 1 . . . . . . . . 6289 1 58 . 1 1 8 8 CYS CB C 13 31.25 0.10 . 1 . . . . . . . . 6289 1 59 . 1 1 8 8 CYS N N 15 127.40 0.10 . 1 . . . . . . . . 6289 1 60 . 1 1 8 8 CYS H H 1 9.37 0.10 . 1 . . . . . . . . 6289 1 61 . 1 1 9 9 GLY HA2 H 1 3.92 0.05 . 2 . . . . . . . . 6289 1 62 . 1 1 9 9 GLY HA3 H 1 4.34 0.05 . 2 . . . . . . . . 6289 1 63 . 1 1 9 9 GLY CA C 13 46.20 0.10 . 1 . . . . . . . . 6289 1 64 . 1 1 9 9 GLY N N 15 108.74 0.10 . 1 . . . . . . . . 6289 1 65 . 1 1 9 9 GLY H H 1 7.88 0.10 . 1 . . . . . . . . 6289 1 66 . 1 1 10 10 SER HA H 1 4.18 0.05 . 1 . . . . . . . . 6289 1 67 . 1 1 10 10 SER HB2 H 1 3.94 0.05 . 1 . . . . . . . . 6289 1 68 . 1 1 10 10 SER HB3 H 1 4.22 0.05 . 1 . . . . . . . . 6289 1 69 . 1 1 10 10 SER CA C 13 61.92 0.10 . 1 . . . . . . . . 6289 1 70 . 1 1 10 10 SER CB C 13 63.57 0.10 . 1 . . . . . . . . 6289 1 71 . 1 1 10 10 SER N N 15 118.96 0.10 . 1 . . . . . . . . 6289 1 72 . 1 1 10 10 SER H H 1 8.90 0.10 . 1 . . . . . . . . 6289 1 73 . 1 1 11 11 GLY HA2 H 1 4.36 0.05 . 2 . . . . . . . . 6289 1 74 . 1 1 11 11 GLY HA3 H 1 3.62 0.05 . 2 . . . . . . . . 6289 1 75 . 1 1 11 11 GLY CA C 13 45.19 0.10 . 1 . . . . . . . . 6289 1 76 . 1 1 11 11 GLY N N 15 111.50 0.10 . 1 . . . . . . . . 6289 1 77 . 1 1 11 11 GLY H H 1 9.46 0.10 . 1 . . . . . . . . 6289 1 78 . 1 1 12 12 LYS HA H 1 4.46 0.05 . 1 . . . . . . . . 6289 1 79 . 1 1 12 12 LYS HB2 H 1 1.53 0.05 . 1 . . . . . . . . 6289 1 80 . 1 1 12 12 LYS HB3 H 1 1.84 0.05 . 1 . . . . . . . . 6289 1 81 . 1 1 12 12 LYS HG2 H 1 1.98 0.05 . 2 . . . . . . . . 6289 1 82 . 1 1 12 12 LYS HG3 H 1 1.94 0.05 . 2 . . . . . . . . 6289 1 83 . 1 1 12 12 LYS HD2 H 1 1.41 0.05 . 2 . . . . . . . . 6289 1 84 . 1 1 12 12 LYS HE2 H 1 3.02 0.05 . 2 . . . . . . . . 6289 1 85 . 1 1 12 12 LYS CA C 13 55.04 0.10 . 1 . . . . . . . . 6289 1 86 . 1 1 12 12 LYS CB C 13 35.02 0.10 . 1 . . . . . . . . 6289 1 87 . 1 1 12 12 LYS CG C 13 27.43 0.10 . 1 . . . . . . . . 6289 1 88 . 1 1 12 12 LYS CE C 13 42.22 0.10 . 1 . . . . . . . . 6289 1 89 . 1 1 12 12 LYS N N 15 119.61 0.10 . 1 . . . . . . . . 6289 1 90 . 1 1 12 12 LYS H H 1 7.87 0.10 . 1 . . . . . . . . 6289 1 91 . 1 1 13 13 LYS HA H 1 4.24 0.05 . 1 . . . . . . . . 6289 1 92 . 1 1 13 13 LYS HB2 H 1 1.58 0.05 . 2 . . . . . . . . 6289 1 93 . 1 1 13 13 LYS HB3 H 1 2.01 0.05 . 2 . . . . . . . . 6289 1 94 . 1 1 13 13 LYS HG2 H 1 1.69 0.05 . 2 . . . . . . . . 6289 1 95 . 1 1 13 13 LYS HG3 H 1 1.41 0.05 . 2 . . . . . . . . 6289 1 96 . 1 1 13 13 LYS CA C 13 59.34 0.10 . 1 . . . . . . . . 6289 1 97 . 1 1 13 13 LYS CB C 13 33.49 0.10 . 1 . . . . . . . . 6289 1 98 . 1 1 13 13 LYS CG C 13 25.91 0.10 . 1 . . . . . . . . 6289 1 99 . 1 1 13 13 LYS N N 15 119.07 0.10 . 1 . . . . . . . . 6289 1 100 . 1 1 13 13 LYS H H 1 8.59 0.10 . 1 . . . . . . . . 6289 1 101 . 1 1 14 14 TYR HA H 1 4.51 0.05 . 1 . . . . . . . . 6289 1 102 . 1 1 14 14 TYR HB2 H 1 3.25 0.05 . 1 . . . . . . . . 6289 1 103 . 1 1 14 14 TYR HB3 H 1 3.19 0.05 . 1 . . . . . . . . 6289 1 104 . 1 1 14 14 TYR HD1 H 1 7.55 0.05 . 3 . . . . . . . . 6289 1 105 . 1 1 14 14 TYR HE1 H 1 6.79 0.05 . 3 . . . . . . . . 6289 1 106 . 1 1 14 14 TYR CA C 13 62.49 0.10 . 1 . . . . . . . . 6289 1 107 . 1 1 14 14 TYR CB C 13 38.95 0.10 . 1 . . . . . . . . 6289 1 108 . 1 1 14 14 TYR N N 15 124.01 0.10 . 1 . . . . . . . . 6289 1 109 . 1 1 14 14 TYR H H 1 9.31 0.10 . 1 . . . . . . . . 6289 1 110 . 1 1 15 15 LYS HA H 1 3.75 0.05 . 1 . . . . . . . . 6289 1 111 . 1 1 15 15 LYS HB2 H 1 1.96 0.05 . 2 . . . . . . . . 6289 1 112 . 1 1 15 15 LYS HB3 H 1 1.80 0.05 . 2 . . . . . . . . 6289 1 113 . 1 1 15 15 LYS HG2 H 1 1.39 0.05 . 2 . . . . . . . . 6289 1 114 . 1 1 15 15 LYS HG3 H 1 1.29 0.05 . 2 . . . . . . . . 6289 1 115 . 1 1 15 15 LYS HE2 H 1 2.97 0.05 . 2 . . . . . . . . 6289 1 116 . 1 1 15 15 LYS CA C 13 58.34 0.10 . 1 . . . . . . . . 6289 1 117 . 1 1 15 15 LYS CB C 13 31.75 0.10 . 1 . . . . . . . . 6289 1 118 . 1 1 15 15 LYS CG C 13 24.94 0.10 . 1 . . . . . . . . 6289 1 119 . 1 1 15 15 LYS CE C 13 42.18 0.10 . 1 . . . . . . . . 6289 1 120 . 1 1 15 15 LYS N N 15 123.71 0.10 . 1 . . . . . . . . 6289 1 121 . 1 1 15 15 LYS H H 1 8.80 0.10 . 1 . . . . . . . . 6289 1 122 . 1 1 16 16 GLN HA H 1 4.42 0.05 . 1 . . . . . . . . 6289 1 123 . 1 1 16 16 GLN HB2 H 1 1.98 0.05 . 1 . . . . . . . . 6289 1 124 . 1 1 16 16 GLN HB3 H 1 2.34 0.05 . 1 . . . . . . . . 6289 1 125 . 1 1 16 16 GLN HG2 H 1 2.42 0.05 . 2 . . . . . . . . 6289 1 126 . 1 1 16 16 GLN HG3 H 1 2.22 0.05 . 2 . . . . . . . . 6289 1 127 . 1 1 16 16 GLN CA C 13 59.78 0.10 . 1 . . . . . . . . 6289 1 128 . 1 1 16 16 GLN CB C 13 30.35 0.10 . 1 . . . . . . . . 6289 1 129 . 1 1 16 16 GLN CG C 13 34.64 0.10 . 1 . . . . . . . . 6289 1 130 . 1 1 16 16 GLN N N 15 114.96 0.10 . 1 . . . . . . . . 6289 1 131 . 1 1 16 16 GLN H H 1 7.50 0.10 . 1 . . . . . . . . 6289 1 132 . 1 1 17 17 CYS HA H 1 4.50 0.05 . 1 . . . . . . . . 6289 1 133 . 1 1 17 17 CYS HB2 H 1 2.53 0.05 . 1 . . . . . . . . 6289 1 134 . 1 1 17 17 CYS HB3 H 1 3.01 0.05 . 1 . . . . . . . . 6289 1 135 . 1 1 17 17 CYS CA C 13 60.34 0.10 . 1 . . . . . . . . 6289 1 136 . 1 1 17 17 CYS CB C 13 29.88 0.10 . 1 . . . . . . . . 6289 1 137 . 1 1 17 17 CYS N N 15 126.14 0.10 . 1 . . . . . . . . 6289 1 138 . 1 1 17 17 CYS H H 1 7.78 0.10 . 1 . . . . . . . . 6289 1 139 . 1 1 18 18 HIS HA H 1 4.23 0.05 . 1 . . . . . . . . 6289 1 140 . 1 1 18 18 HIS HB2 H 1 3.10 0.05 . 1 . . . . . . . . 6289 1 141 . 1 1 18 18 HIS HB3 H 1 3.44 0.05 . 1 . . . . . . . . 6289 1 142 . 1 1 18 18 HIS HD1 H 1 7.34 0.05 . 1 . . . . . . . . 6289 1 143 . 1 1 18 18 HIS HE1 H 1 7.98 0.05 . 1 . . . . . . . . 6289 1 144 . 1 1 18 18 HIS CA C 13 56.66 0.10 . 1 . . . . . . . . 6289 1 145 . 1 1 18 18 HIS CB C 13 26.69 0.10 . 1 . . . . . . . . 6289 1 146 . 1 1 18 18 HIS H H 1 8.85 0.10 . 1 . . . . . . . . 6289 1 147 . 1 1 18 18 HIS N N 15 114.75 0.10 . 1 . . . . . . . . 6289 1 148 . 1 1 19 19 GLY HA2 H 1 3.88 0.05 . 2 . . . . . . . . 6289 1 149 . 1 1 19 19 GLY HA3 H 1 1.95 0.05 . 2 . . . . . . . . 6289 1 150 . 1 1 19 19 GLY CA C 13 44.67 0.10 . 1 . . . . . . . . 6289 1 151 . 1 1 19 19 GLY N N 15 108.74 0.10 . 1 . . . . . . . . 6289 1 152 . 1 1 19 19 GLY H H 1 7.90 0.10 . 1 . . . . . . . . 6289 1 153 . 1 1 20 20 ARG HA H 1 4.16 0.05 . 1 . . . . . . . . 6289 1 154 . 1 1 20 20 ARG HB2 H 1 1.64 0.05 . 2 . . . . . . . . 6289 1 155 . 1 1 20 20 ARG HG2 H 1 1.55 0.05 . 2 . . . . . . . . 6289 1 156 . 1 1 20 20 ARG HG3 H 1 1.47 0.05 . 2 . . . . . . . . 6289 1 157 . 1 1 20 20 ARG HD2 H 1 3.10 0.05 . 2 . . . . . . . . 6289 1 158 . 1 1 20 20 ARG CA C 13 59.77 0.10 . 1 . . . . . . . . 6289 1 159 . 1 1 20 20 ARG CB C 13 30.98 0.10 . 1 . . . . . . . . 6289 1 160 . 1 1 20 20 ARG CG C 13 27.18 0.10 . 1 . . . . . . . . 6289 1 161 . 1 1 20 20 ARG CD C 13 43.62 0.10 . 1 . . . . . . . . 6289 1 162 . 1 1 20 20 ARG N N 15 119.06 0.10 . 1 . . . . . . . . 6289 1 163 . 1 1 20 20 ARG H H 1 6.82 0.10 . 2 . . . . . . . . 6289 1 164 . 1 1 21 21 LEU HA H 1 4.37 0.05 . 1 . . . . . . . . 6289 1 165 . 1 1 21 21 LEU HB2 H 1 1.63 0.05 . 2 . . . . . . . . 6289 1 166 . 1 1 21 21 LEU HG H 1 1.19 0.05 . 1 . . . . . . . . 6289 1 167 . 1 1 21 21 LEU HD11 H 1 0.92 0.05 . 2 . . . . . . . . 6289 1 168 . 1 1 21 21 LEU HD12 H 1 0.92 0.05 . 2 . . . . . . . . 6289 1 169 . 1 1 21 21 LEU HD13 H 1 0.92 0.05 . 2 . . . . . . . . 6289 1 170 . 1 1 21 21 LEU HD21 H 1 0.85 0.05 . 2 . . . . . . . . 6289 1 171 . 1 1 21 21 LEU HD22 H 1 0.85 0.05 . 2 . . . . . . . . 6289 1 172 . 1 1 21 21 LEU HD23 H 1 0.85 0.05 . 2 . . . . . . . . 6289 1 173 . 1 1 21 21 LEU CA C 13 55.19 0.10 . 1 . . . . . . . . 6289 1 174 . 1 1 21 21 LEU CB C 13 42.14 0.10 . 1 . . . . . . . . 6289 1 175 . 1 1 21 21 LEU CD1 C 13 25.16 0.10 . 2 . . . . . . . . 6289 1 176 . 1 1 21 21 LEU CD2 C 13 23.29 0.10 . 2 . . . . . . . . 6289 1 177 . 1 1 21 21 LEU H H 1 8.21 0.10 . 1 . . . . . . . . 6289 1 178 . 1 1 22 22 GLN HA H 1 4.14 0.05 . 1 . . . . . . . . 6289 1 179 . 1 1 22 22 GLN HB2 H 1 1.91 0.05 . 2 . . . . . . . . 6289 1 180 . 1 1 22 22 GLN HB3 H 1 2.12 0.05 . 2 . . . . . . . . 6289 1 181 . 1 1 22 22 GLN HG2 H 1 2.27 0.05 . 2 . . . . . . . . 6289 1 182 . 1 1 22 22 GLN CA C 13 57.14 0.10 . 1 . . . . . . . . 6289 1 183 . 1 1 22 22 GLN CB C 13 30.70 0.10 . 1 . . . . . . . . 6289 1 184 . 1 1 22 22 GLN CG C 13 34.36 0.10 . 1 . . . . . . . . 6289 1 185 . 1 1 22 22 GLN N N 15 125.01 0.10 . 1 . . . . . . . . 6289 1 186 . 1 1 22 22 GLN H H 1 7.76 0.10 . 1 . . . . . . . . 6289 1 stop_ save_