data_5525 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5525 _Entry.Title ; NMR structure of the first Zinc Binding domain of Nup475/TTP/TIS11 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-09-13 _Entry.Accession_date 2002-09-13 _Entry.Last_release_date 2003-09-05 _Entry.Original_release_date 2003-09-05 _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 B. Amann . T. . 5525 2 A. Guerrerio . L. . 5525 3 J. Pelo . . . 5525 4 R. Luo . Q. . 5525 5 M. Worthington . T. . 5525 6 J. Berg . M. . 5525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5525 coupling_constants 1 5525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 5525 '13C chemical shifts' 72 5525 'coupling constants' 15 5525 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 . . 2003-09-05 2002-09-13 original author . 5525 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5525 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22403688 _Citation.DOI . _Citation.PubMed_ID 12515557 _Citation.Full_citation . _Citation.Title ; A Cys3His Zinc-binding Domain from Nup475/Tristetraprolin: A Novel Fold with a Disklike Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 1 _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 217 _Citation.Page_last 221 _Citation.Year 2003 _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 B. Amann . T. . 5525 1 2 M. Worthington . T. . 5525 1 3 J. Berg . M. . 5525 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cys3His type zinc finger' 5525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Tristetraproline _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Tristetraproline _Assembly.Entry_ID 5525 _Assembly.ID 1 _Assembly.Name Tristetraproline _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 'other bound and free' _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 monomer 5525 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 Tristetraproline 1 $Tristetraproline . . . . . . . . . 5525 1 2 'ZINC ION' 2 $ZN . . . . . . . . . 5525 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 . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 15 15 SG . . . . . . . . . . 5525 1 2 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 24 24 SG . . . . . . . . . . 5525 1 3 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 30 30 SG . . . . . . . . . . 5525 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 1M9O . . . . . . 5525 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Tristetraproline system 5525 1 Tristetraproline abbreviation 5525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tristetraproline _Entity.Sf_category entity _Entity.Sf_framecode Tristetraproline _Entity.Entry_ID 5525 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tristetraproline _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 ; GSHMTTSSRYKTELCRTYSE SGRCRYGAKCQFAHGLGELR QANRHPKYKTELCHKFKLQG RCPYGSRCHFIHNPTED ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _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 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 . . REF NP_035886 . 'zinc finger protein 36 [Mus musculus]' . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . SWISS-PROT P22893 . 'Tristetraproline (TTP) (Zinc finger protein 36) (Zfp-36) (Protein TIS11A) (TIS11) (Growth factor-inducible nuclear protein NUP475) (TPA-induced sequence 11)' . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . GenBank AAC37676 . tristetraprolin . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . GenBank AAH21391 . 'Zinc finger protein 36 [Mus musculus]' . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . GenBank AAA40498 . tristetraproline . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . GenBank AAA72947 . '[Mouse TIS11 primary response gene, complete cds.], gene product' . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . EMBL CAA32807 . 'unnamed protein product [Mus musculus]' . . . . . 94.81 183 98.63 98.63 3.35e-36 . . . . 5525 1 . . GenBank AAA39837 . 'nuclear protein' . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . DBJ BAE32856 . 'unnamed protein product [Mus musculus]' . . . . . 94.81 319 98.63 98.63 3.55e-37 . . . . 5525 1 . . DBJ BAE35432 . 'unnamed protein product [Mus musculus]' . . . . . 94.81 262 98.63 98.63 5.67e-37 . . . . 5525 1 . . PDB 1M9O . 'Nmr Structure Of The First Zinc Binding Domain Of Nup475TTPTIS11' . . . . . 100.00 77 100.00 100.00 4.83e-38 . . . . 5525 1 . . DBJ BAB23739 . 'unnamed protein product [Mus musculus]' . . . . . 94.81 307 98.63 98.63 4.49e-37 . . . . 5525 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Tristetraproline common 5525 1 Tristetraproline abbreviation 5525 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 . 5525 1 2 . SER . 5525 1 3 . HIS . 5525 1 4 . MET . 5525 1 5 . THR . 5525 1 6 . THR . 5525 1 7 . SER . 5525 1 8 . SER . 5525 1 9 . ARG . 5525 1 10 . TYR . 5525 1 11 . LYS . 5525 1 12 . THR . 5525 1 13 . GLU . 5525 1 14 . LEU . 5525 1 15 . CYS . 5525 1 16 . ARG . 5525 1 17 . THR . 5525 1 18 . TYR . 5525 1 19 . SER . 5525 1 20 . GLU . 5525 1 21 . SER . 5525 1 22 . GLY . 5525 1 23 . ARG . 5525 1 24 . CYS . 5525 1 25 . ARG . 5525 1 26 . TYR . 5525 1 27 . GLY . 5525 1 28 . ALA . 5525 1 29 . LYS . 5525 1 30 . CYS . 5525 1 31 . GLN . 5525 1 32 . PHE . 5525 1 33 . ALA . 5525 1 34 . HIS . 5525 1 35 . GLY . 5525 1 36 . LEU . 5525 1 37 . GLY . 5525 1 38 . GLU . 5525 1 39 . LEU . 5525 1 40 . ARG . 5525 1 41 . GLN . 5525 1 42 . ALA . 5525 1 43 . ASN . 5525 1 44 . ARG . 5525 1 45 . HIS . 5525 1 46 . PRO . 5525 1 47 . LYS . 5525 1 48 . TYR . 5525 1 49 . LYS . 5525 1 50 . THR . 5525 1 51 . GLU . 5525 1 52 . LEU . 5525 1 53 . CYS . 5525 1 54 . HIS . 5525 1 55 . LYS . 5525 1 56 . PHE . 5525 1 57 . LYS . 5525 1 58 . LEU . 5525 1 59 . GLN . 5525 1 60 . GLY . 5525 1 61 . ARG . 5525 1 62 . CYS . 5525 1 63 . PRO . 5525 1 64 . TYR . 5525 1 65 . GLY . 5525 1 66 . SER . 5525 1 67 . ARG . 5525 1 68 . CYS . 5525 1 69 . HIS . 5525 1 70 . PHE . 5525 1 71 . ILE . 5525 1 72 . HIS . 5525 1 73 . ASN . 5525 1 74 . PRO . 5525 1 75 . THR . 5525 1 76 . GLU . 5525 1 77 . ASP . 5525 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 5525 1 . SER 2 2 5525 1 . HIS 3 3 5525 1 . MET 4 4 5525 1 . THR 5 5 5525 1 . THR 6 6 5525 1 . SER 7 7 5525 1 . SER 8 8 5525 1 . ARG 9 9 5525 1 . TYR 10 10 5525 1 . LYS 11 11 5525 1 . THR 12 12 5525 1 . GLU 13 13 5525 1 . LEU 14 14 5525 1 . CYS 15 15 5525 1 . ARG 16 16 5525 1 . THR 17 17 5525 1 . TYR 18 18 5525 1 . SER 19 19 5525 1 . GLU 20 20 5525 1 . SER 21 21 5525 1 . GLY 22 22 5525 1 . ARG 23 23 5525 1 . CYS 24 24 5525 1 . ARG 25 25 5525 1 . TYR 26 26 5525 1 . GLY 27 27 5525 1 . ALA 28 28 5525 1 . LYS 29 29 5525 1 . CYS 30 30 5525 1 . GLN 31 31 5525 1 . PHE 32 32 5525 1 . ALA 33 33 5525 1 . HIS 34 34 5525 1 . GLY 35 35 5525 1 . LEU 36 36 5525 1 . GLY 37 37 5525 1 . GLU 38 38 5525 1 . LEU 39 39 5525 1 . ARG 40 40 5525 1 . GLN 41 41 5525 1 . ALA 42 42 5525 1 . ASN 43 43 5525 1 . ARG 44 44 5525 1 . HIS 45 45 5525 1 . PRO 46 46 5525 1 . LYS 47 47 5525 1 . TYR 48 48 5525 1 . LYS 49 49 5525 1 . THR 50 50 5525 1 . GLU 51 51 5525 1 . LEU 52 52 5525 1 . CYS 53 53 5525 1 . HIS 54 54 5525 1 . LYS 55 55 5525 1 . PHE 56 56 5525 1 . LYS 57 57 5525 1 . LEU 58 58 5525 1 . GLN 59 59 5525 1 . GLY 60 60 5525 1 . ARG 61 61 5525 1 . CYS 62 62 5525 1 . PRO 63 63 5525 1 . TYR 64 64 5525 1 . GLY 65 65 5525 1 . SER 66 66 5525 1 . ARG 67 67 5525 1 . CYS 68 68 5525 1 . HIS 69 69 5525 1 . PHE 70 70 5525 1 . ILE 71 71 5525 1 . HIS 72 72 5525 1 . ASN 73 73 5525 1 . PRO 74 74 5525 1 . THR 75 75 5525 1 . GLU 76 76 5525 1 . ASP 77 77 5525 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5525 _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 . 5525 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 5525 _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 $Tristetraproline . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5525 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 5525 _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 $Tristetraproline . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5525 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 5525 _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 2008-12-05 _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 2 09:48:05 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 5525 ZN InChI=1/Zn/q+2 InChI InChI 1.02b 5525 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 5525 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5525 ZN [Zn++] SMILES CACTVS 3.341 5525 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5525 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5525 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 5525 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5525 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 . 5525 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5525 _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 Tristetraproline . . . 1 $Tristetraproline . . 1.7 . . mM . . . . 5525 1 2 ZnCl2 . . . . . . . 3.74 . . mM . . . . 5525 1 3 Tris [U-2H] . . . . . . 50 . . mM . . . . 5525 1 4 H20 . . . . . . . 90 . . % . . . . 5525 1 5 D20 . . . . . . . 10 . . % . . . . 5525 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5525 _Sample.ID 2 _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 Tristetraproline . . . 1 $Tristetraproline . . 1.7 . . mM . . . . 5525 2 2 ZnCl2 . . . . . . . 3.74 . . mM . . . . 5525 2 3 Tris [U-2H] . . . . . . 50 . . mM . . . . 5525 2 4 D20 . . . . . . . 100 . . % . . . . 5525 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5525 _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 5.8 . pH 5525 1 temperature 293 . K 5525 1 pressure 1 . atm 5525 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5525 _Software.ID 1 _Software.Name FELIX _Software.Version 98 _Software.Details 'Biosym/Molecular Simulation' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5525 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5525 _Software.ID 2 _Software.Name CNS _Software.Version 1.0 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5525 2 refinement 5525 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5525 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1b _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5525 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5525 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _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 5525 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UNITYplus . 500 . . . 5525 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 5525 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 3 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 4 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 5 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 6 HNCACB . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 7 15N-HSQC-TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 8 13C-HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 1 9 'HSQCJ WEX' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5525 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 5525 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 $spectrometer_1 _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 5525 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 $spectrometer_1 _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 5525 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-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 $spectrometer_1 _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 5525 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 13C-separated 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 $spectrometer_1 _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 5525 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N-separated 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 $spectrometer_1 _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5525 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCACB _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 $spectrometer_1 _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 5525 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 15N-HSQC-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 $spectrometer_1 _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 5525 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 13C-HCCH-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 $spectrometer_1 _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5525 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 'HSQCJ WEX' _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 $spectrometer_1 _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 5525 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5525 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5525 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 5525 _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_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 . 5525 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 5 5 THR CA C 13 61.63 . . . . . . . . . . . 5525 1 2 . 1 1 5 5 THR CB C 13 69.68 . . . . . . . . . . . 5525 1 3 . 1 1 6 6 THR H H 1 8.20 . . . . . . . . . . . 5525 1 4 . 1 1 6 6 THR HA H 1 4.39 . . . . . . . . . . . 5525 1 5 . 1 1 6 6 THR CA C 13 61.69 . . . . . . . . . . . 5525 1 6 . 1 1 6 6 THR CB C 13 69.70 . . . . . . . . . . . 5525 1 7 . 1 1 7 7 SER H H 1 8.39 . . . . . . . . . . . 5525 1 8 . 1 1 7 7 SER HA H 1 4.51 . . . . . . . . . . . 5525 1 9 . 1 1 7 7 SER HB2 H 1 4.65 . . . . . . . . . . . 5525 1 10 . 1 1 7 7 SER HB3 H 1 2.79 . . . . . . . . . . . 5525 1 11 . 1 1 7 7 SER CA C 13 58.42 . . . . . . . . . . . 5525 1 12 . 1 1 7 7 SER CB C 13 63.72 . . . . . . . . . . . 5525 1 13 . 1 1 8 8 SER H H 1 8.47 . . . . . . . . . . . 5525 1 14 . 1 1 8 8 SER HA H 1 4.42 . . . . . . . . . . . 5525 1 15 . 1 1 8 8 SER HB2 H 1 4.40 . . . . . . . . . . . 5525 1 16 . 1 1 8 8 SER HB3 H 1 3.89 . . . . . . . . . . . 5525 1 17 . 1 1 8 8 SER CA C 13 58.67 . . . . . . . . . . . 5525 1 18 . 1 1 8 8 SER CB C 13 63.49 . . . . . . . . . . . 5525 1 19 . 1 1 9 9 ARG H H 1 8.34 . . . . . . . . . . . 5525 1 20 . 1 1 9 9 ARG HA H 1 4.39 . . . . . . . . . . . 5525 1 21 . 1 1 9 9 ARG HB2 H 1 1.89 . . . . . . . . . . . 5525 1 22 . 1 1 9 9 ARG HB3 H 1 1.89 . . . . . . . . . . . 5525 1 23 . 1 1 9 9 ARG HG2 H 1 1.65 . . . . . . . . . . . 5525 1 24 . 1 1 9 9 ARG HD2 H 1 3.17 . . . . . . . . . . . 5525 1 25 . 1 1 9 9 ARG HE H 1 7.19 . . . . . . . . . . . 5525 1 26 . 1 1 9 9 ARG CA C 13 55.62 . . . . . . . . . . . 5525 1 27 . 1 1 9 9 ARG CB C 13 30.46 . . . . . . . . . . . 5525 1 28 . 1 1 10 10 TYR H H 1 7.90 . . . . . . . . . . . 5525 1 29 . 1 1 10 10 TYR HA H 1 4.40 . . . . . . . . . . . 5525 1 30 . 1 1 10 10 TYR HB2 H 1 2.84 . . . . . . . . . . . 5525 1 31 . 1 1 10 10 TYR HB3 H 1 3.02 . . . . . . . . . . . 5525 1 32 . 1 1 10 10 TYR HD1 H 1 7.02 . . . . . . . . . . . 5525 1 33 . 1 1 10 10 TYR HE1 H 1 6.73 . . . . . . . . . . . 5525 1 34 . 1 1 10 10 TYR CA C 13 58.80 . . . . . . . . . . . 5525 1 35 . 1 1 10 10 TYR CB C 13 39.13 . . . . . . . . . . . 5525 1 36 . 1 1 11 11 LYS H H 1 8.46 . . . . . . . . . . . 5525 1 37 . 1 1 11 11 LYS HA H 1 3.56 . . . . . . . . . . . 5525 1 38 . 1 1 11 11 LYS HB2 H 1 1.89 . . . . . . . . . . . 5525 1 39 . 1 1 11 11 LYS HB3 H 1 1.50 . . . . . . . . . . . 5525 1 40 . 1 1 11 11 LYS HG2 H 1 0.34 . . . . . . . . . . . 5525 1 41 . 1 1 11 11 LYS HG3 H 1 0.03 . . . . . . . . . . . 5525 1 42 . 1 1 11 11 LYS HD2 H 1 1.17 . . . . . . . . . . . 5525 1 43 . 1 1 11 11 LYS HD3 H 1 0.98 . . . . . . . . . . . 5525 1 44 . 1 1 11 11 LYS HE2 H 1 2.65 . . . . . . . . . . . 5525 1 45 . 1 1 11 11 LYS CA C 13 57.74 . . . . . . . . . . . 5525 1 46 . 1 1 11 11 LYS CB C 13 30.46 . . . . . . . . . . . 5525 1 47 . 1 1 12 12 THR H H 1 8.14 . . . . . . . . . . . 5525 1 48 . 1 1 12 12 THR HA H 1 4.60 . . . . . . . . . . . 5525 1 49 . 1 1 12 12 THR HB H 1 4.42 . . . . . . . . . . . 5525 1 50 . 1 1 12 12 THR HG21 H 1 1.12 . . . . . . . . . . . 5525 1 51 . 1 1 12 12 THR HG22 H 1 1.12 . . . . . . . . . . . 5525 1 52 . 1 1 12 12 THR HG23 H 1 1.12 . . . . . . . . . . . 5525 1 53 . 1 1 12 12 THR CA C 13 62.17 . . . . . . . . . . . 5525 1 54 . 1 1 12 12 THR CB C 13 69.99 . . . . . . . . . . . 5525 1 55 . 1 1 13 13 GLU H H 1 7.95 . . . . . . . . . . . 5525 1 56 . 1 1 13 13 GLU HA H 1 4.70 . . . . . . . . . . . 5525 1 57 . 1 1 13 13 GLU HB2 H 1 2.16 . . . . . . . . . . . 5525 1 58 . 1 1 13 13 GLU HB3 H 1 2.10 . . . . . . . . . . . 5525 1 59 . 1 1 13 13 GLU HG2 H 1 2.35 . . . . . . . . . . . 5525 1 60 . 1 1 13 13 GLU CA C 13 54.36 . . . . . . . . . . . 5525 1 61 . 1 1 13 13 GLU CB C 13 33.83 . . . . . . . . . . . 5525 1 62 . 1 1 14 14 LEU H H 1 9.05 . . . . . . . . . . . 5525 1 63 . 1 1 14 14 LEU HA H 1 4.40 . . . . . . . . . . . 5525 1 64 . 1 1 14 14 LEU HB2 H 1 1.73 . . . . . . . . . . . 5525 1 65 . 1 1 14 14 LEU HB3 H 1 1.73 . . . . . . . . . . . 5525 1 66 . 1 1 14 14 LEU HG H 1 1.41 . . . . . . . . . . . 5525 1 67 . 1 1 14 14 LEU HD11 H 1 0.74 . . . . . . . . . . . 5525 1 68 . 1 1 14 14 LEU HD12 H 1 0.74 . . . . . . . . . . . 5525 1 69 . 1 1 14 14 LEU HD13 H 1 0.74 . . . . . . . . . . . 5525 1 70 . 1 1 14 14 LEU HD21 H 1 0.76 . . . . . . . . . . . 5525 1 71 . 1 1 14 14 LEU HD22 H 1 0.76 . . . . . . . . . . . 5525 1 72 . 1 1 14 14 LEU HD23 H 1 0.76 . . . . . . . . . . . 5525 1 73 . 1 1 14 14 LEU CA C 13 55.43 . . . . . . . . . . . 5525 1 74 . 1 1 14 14 LEU CB C 13 42.99 . . . . . . . . . . . 5525 1 75 . 1 1 15 15 CYS H H 1 9.20 . . . . . . . . . . . 5525 1 76 . 1 1 15 15 CYS HA H 1 3.88 . . . . . . . . . . . 5525 1 77 . 1 1 15 15 CYS HB3 H 1 3.26 . . . . . . . . . . . 5525 1 78 . 1 1 15 15 CYS HB2 H 1 2.89 . . . . . . . . . . . 5525 1 79 . 1 1 15 15 CYS CA C 13 59.77 . . . . . . . . . . . 5525 1 80 . 1 1 15 15 CYS CB C 13 32.00 . . . . . . . . . . . 5525 1 81 . 1 1 16 16 ARG H H 1 8.94 . . . . . . . . . . . 5525 1 82 . 1 1 16 16 ARG HA H 1 4.06 . . . . . . . . . . . 5525 1 83 . 1 1 16 16 ARG HB2 H 1 1.68 . . . . . . . . . . . 5525 1 84 . 1 1 16 16 ARG HB3 H 1 1.87 . . . . . . . . . . . 5525 1 85 . 1 1 16 16 ARG HG2 H 1 1.59 . . . . . . . . . . . 5525 1 86 . 1 1 16 16 ARG HD2 H 1 3.19 . . . . . . . . . . . 5525 1 87 . 1 1 16 16 ARG HE H 1 7.34 . . . . . . . . . . . 5525 1 88 . 1 1 16 16 ARG CA C 13 59.76 . . . . . . . . . . . 5525 1 89 . 1 1 16 16 ARG CB C 13 29.78 . . . . . . . . . . . 5525 1 90 . 1 1 17 17 THR H H 1 8.26 . . . . . . . . . . . 5525 1 91 . 1 1 17 17 THR HA H 1 4.33 . . . . . . . . . . . 5525 1 92 . 1 1 17 17 THR HB H 1 4.18 . . . . . . . . . . . 5525 1 93 . 1 1 17 17 THR HG21 H 1 1.46 . . . . . . . . . . . 5525 1 94 . 1 1 17 17 THR HG22 H 1 1.46 . . . . . . . . . . . 5525 1 95 . 1 1 17 17 THR HG23 H 1 1.46 . . . . . . . . . . . 5525 1 96 . 1 1 17 17 THR CA C 13 65.94 . . . . . . . . . . . 5525 1 97 . 1 1 17 17 THR CB C 13 68.35 . . . . . . . . . . . 5525 1 98 . 1 1 18 18 TYR H H 1 8.86 . . . . . . . . . . . 5525 1 99 . 1 1 18 18 TYR HA H 1 3.80 . . . . . . . . . . . 5525 1 100 . 1 1 18 18 TYR HB3 H 1 2.87 . . . . . . . . . . . 5525 1 101 . 1 1 18 18 TYR HB2 H 1 3.08 . . . . . . . . . . . 5525 1 102 . 1 1 18 18 TYR HD1 H 1 6.61 . . . . . . . . . . . 5525 1 103 . 1 1 18 18 TYR HE1 H 1 6.60 . . . . . . . . . . . 5525 1 104 . 1 1 18 18 TYR CA C 13 62.37 . . . . . . . . . . . 5525 1 105 . 1 1 18 18 TYR CB C 13 37.78 . . . . . . . . . . . 5525 1 106 . 1 1 19 19 SER H H 1 8.49 . . . . . . . . . . . 5525 1 107 . 1 1 19 19 SER HA H 1 4.17 . . . . . . . . . . . 5525 1 108 . 1 1 19 19 SER HB2 H 1 4.02 . . . . . . . . . . . 5525 1 109 . 1 1 19 19 SER HB3 H 1 4.02 . . . . . . . . . . . 5525 1 110 . 1 1 19 19 SER CA C 13 62.08 . . . . . . . . . . . 5525 1 111 . 1 1 19 19 SER CB C 13 63.24 . . . . . . . . . . . 5525 1 112 . 1 1 20 20 GLU H H 1 8.02 . . . . . . . . . . . 5525 1 113 . 1 1 20 20 GLU HA H 1 4.23 . . . . . . . . . . . 5525 1 114 . 1 1 20 20 GLU HB2 H 1 2.05 . . . . . . . . . . . 5525 1 115 . 1 1 20 20 GLU HB3 H 1 2.11 . . . . . . . . . . . 5525 1 116 . 1 1 20 20 GLU HG2 H 1 2.31 . . . . . . . . . . . 5525 1 117 . 1 1 20 20 GLU HG3 H 1 2.49 . . . . . . . . . . . 5525 1 118 . 1 1 20 20 GLU CA C 13 58.22 . . . . . . . . . . . 5525 1 119 . 1 1 20 20 GLU CB C 13 30.74 . . . . . . . . . . . 5525 1 120 . 1 1 21 21 SER H H 1 8.30 . . . . . . . . . . . 5525 1 121 . 1 1 21 21 SER HA H 1 3.96 . . . . . . . . . . . 5525 1 122 . 1 1 21 21 SER HB2 H 1 3.89 . . . . . . . . . . . 5525 1 123 . 1 1 21 21 SER HB3 H 1 3.89 . . . . . . . . . . . 5525 1 124 . 1 1 21 21 SER CA C 13 58.61 . . . . . . . . . . . 5525 1 125 . 1 1 21 21 SER CB C 13 67.00 . . . . . . . . . . . 5525 1 126 . 1 1 22 22 GLY H H 1 8.25 . . . . . . . . . . . 5525 1 127 . 1 1 22 22 GLY HA3 H 1 3.83 . . . . . . . . . . . 5525 1 128 . 1 1 22 22 GLY HA2 H 1 2.87 . . . . . . . . . . . 5525 1 129 . 1 1 22 22 GLY CA C 13 45.31 . . . . . . . . . . . 5525 1 130 . 1 1 23 23 ARG H H 1 7.44 . . . . . . . . . . . 5525 1 131 . 1 1 23 23 ARG HA H 1 4.52 . . . . . . . . . . . 5525 1 132 . 1 1 23 23 ARG HB2 H 1 1.54 . . . . . . . . . . . 5525 1 133 . 1 1 23 23 ARG HB3 H 1 1.69 . . . . . . . . . . . 5525 1 134 . 1 1 23 23 ARG HG2 H 1 1.41 . . . . . . . . . . . 5525 1 135 . 1 1 23 23 ARG HD2 H 1 3.10 . . . . . . . . . . . 5525 1 136 . 1 1 23 23 ARG HE H 1 7.11 . . . . . . . . . . . 5525 1 137 . 1 1 23 23 ARG CA C 13 54.27 . . . . . . . . . . . 5525 1 138 . 1 1 23 23 ARG CB C 13 33.25 . . . . . . . . . . . 5525 1 139 . 1 1 24 24 CYS H H 1 8.36 . . . . . . . . . . . 5525 1 140 . 1 1 24 24 CYS HA H 1 4.42 . . . . . . . . . . . 5525 1 141 . 1 1 24 24 CYS HB2 H 1 2.93 . . . . . . . . . . . 5525 1 142 . 1 1 24 24 CYS HB3 H 1 2.64 . . . . . . . . . . . 5525 1 143 . 1 1 24 24 CYS CA C 13 59.38 . . . . . . . . . . . 5525 1 144 . 1 1 24 24 CYS CB C 13 32.29 . . . . . . . . . . . 5525 1 145 . 1 1 25 25 ARG H H 1 8.92 . . . . . . . . . . . 5525 1 146 . 1 1 25 25 ARG HA H 1 4.16 . . . . . . . . . . . 5525 1 147 . 1 1 25 25 ARG HB2 H 1 1.61 . . . . . . . . . . . 5525 1 148 . 1 1 25 25 ARG HB3 H 1 1.74 . . . . . . . . . . . 5525 1 149 . 1 1 25 25 ARG HG2 H 1 0.82 . . . . . . . . . . . 5525 1 150 . 1 1 25 25 ARG HG3 H 1 1.33 . . . . . . . . . . . 5525 1 151 . 1 1 25 25 ARG HD2 H 1 2.99 . . . . . . . . . . . 5525 1 152 . 1 1 25 25 ARG HE H 1 6.96 . . . . . . . . . . . 5525 1 153 . 1 1 25 25 ARG CA C 13 58.13 . . . . . . . . . . . 5525 1 154 . 1 1 25 25 ARG CB C 13 29.68 . . . . . . . . . . . 5525 1 155 . 1 1 26 26 TYR H H 1 8.78 . . . . . . . . . . . 5525 1 156 . 1 1 26 26 TYR HA H 1 4.55 . . . . . . . . . . . 5525 1 157 . 1 1 26 26 TYR HB2 H 1 2.98 . . . . . . . . . . . 5525 1 158 . 1 1 26 26 TYR HB3 H 1 3.06 . . . . . . . . . . . 5525 1 159 . 1 1 26 26 TYR HD1 H 1 7.39 . . . . . . . . . . . 5525 1 160 . 1 1 26 26 TYR HE1 H 1 6.95 . . . . . . . . . . . 5525 1 161 . 1 1 26 26 TYR CA C 13 59.26 . . . . . . . . . . . 5525 1 162 . 1 1 26 26 TYR CB C 13 37.97 . . . . . . . . . . . 5525 1 163 . 1 1 27 27 GLY H H 1 7.91 . . . . . . . . . . . 5525 1 164 . 1 1 27 27 GLY HA3 H 1 4.04 . . . . . . . . . . . 5525 1 165 . 1 1 27 27 GLY HA2 H 1 4.04 . . . . . . . . . . . 5525 1 166 . 1 1 27 27 GLY CA C 13 47.23 . . . . . . . . . . . 5525 1 167 . 1 1 28 28 ALA H H 1 9.10 . . . . . . . . . . . 5525 1 168 . 1 1 28 28 ALA HA H 1 4.28 . . . . . . . . . . . 5525 1 169 . 1 1 28 28 ALA HB1 H 1 1.53 . . . . . . . . . . . 5525 1 170 . 1 1 28 28 ALA HB2 H 1 1.53 . . . . . . . . . . . 5525 1 171 . 1 1 28 28 ALA HB3 H 1 1.53 . . . . . . . . . . . 5525 1 172 . 1 1 28 28 ALA CA C 13 55.88 . . . . . . . . . . . 5525 1 173 . 1 1 28 28 ALA CB C 13 18.79 . . . . . . . . . . . 5525 1 174 . 1 1 29 29 LYS H H 1 8.08 . . . . . . . . . . . 5525 1 175 . 1 1 29 29 LYS HA H 1 4.44 . . . . . . . . . . . 5525 1 176 . 1 1 29 29 LYS HB2 H 1 1.94 . . . . . . . . . . . 5525 1 177 . 1 1 29 29 LYS HB3 H 1 2.15 . . . . . . . . . . . 5525 1 178 . 1 1 29 29 LYS HG2 H 1 1.75 . . . . . . . . . . . 5525 1 179 . 1 1 29 29 LYS HG3 H 1 1.59 . . . . . . . . . . . 5525 1 180 . 1 1 29 29 LYS HD2 H 1 1.48 . . . . . . . . . . . 5525 1 181 . 1 1 29 29 LYS HE2 H 1 3.06 . . . . . . . . . . . 5525 1 182 . 1 1 29 29 LYS CA C 13 55.43 . . . . . . . . . . . 5525 1 183 . 1 1 29 29 LYS CB C 13 32.29 . . . . . . . . . . . 5525 1 184 . 1 1 30 30 CYS H H 1 7.44 . . . . . . . . . . . 5525 1 185 . 1 1 30 30 CYS HA H 1 3.81 . . . . . . . . . . . 5525 1 186 . 1 1 30 30 CYS HB2 H 1 3.06 . . . . . . . . . . . 5525 1 187 . 1 1 30 30 CYS HB3 H 1 2.59 . . . . . . . . . . . 5525 1 188 . 1 1 30 30 CYS CA C 13 61.89 . . . . . . . . . . . 5525 1 189 . 1 1 30 30 CYS CB C 13 31.13 . . . . . . . . . . . 5525 1 190 . 1 1 31 31 GLN H H 1 8.59 . . . . . . . . . . . 5525 1 191 . 1 1 31 31 GLN HA H 1 4.16 . . . . . . . . . . . 5525 1 192 . 1 1 31 31 GLN HB2 H 1 1.66 . . . . . . . . . . . 5525 1 193 . 1 1 31 31 GLN HB3 H 1 1.93 . . . . . . . . . . . 5525 1 194 . 1 1 31 31 GLN HG2 H 1 2.07 . . . . . . . . . . . 5525 1 195 . 1 1 31 31 GLN HG3 H 1 2.84 . . . . . . . . . . . 5525 1 196 . 1 1 31 31 GLN HE21 H 1 7.24 . . . . . . . . . . . 5525 1 197 . 1 1 31 31 GLN HE22 H 1 6.83 . . . . . . . . . . . 5525 1 198 . 1 1 31 31 GLN CA C 13 56.30 . . . . . . . . . . . 5525 1 199 . 1 1 31 31 GLN CB C 13 28.91 . . . . . . . . . . . 5525 1 200 . 1 1 32 32 PHE H H 1 9.27 . . . . . . . . . . . 5525 1 201 . 1 1 32 32 PHE HA H 1 4.90 . . . . . . . . . . . 5525 1 202 . 1 1 32 32 PHE HB2 H 1 3.12 . . . . . . . . . . . 5525 1 203 . 1 1 32 32 PHE HB3 H 1 3.24 . . . . . . . . . . . 5525 1 204 . 1 1 32 32 PHE HD1 H 1 7.38 . . . . . . . . . . . 5525 1 205 . 1 1 32 32 PHE HE1 H 1 7.32 . . . . . . . . . . . 5525 1 206 . 1 1 32 32 PHE HZ H 1 7.22 . . . . . . . . . . . 5525 1 207 . 1 1 32 32 PHE CA C 13 56.49 . . . . . . . . . . . 5525 1 208 . 1 1 32 32 PHE CB C 13 39.62 . . . . . . . . . . . 5525 1 209 . 1 1 33 33 ALA H H 1 9.22 . . . . . . . . . . . 5525 1 210 . 1 1 33 33 ALA HA H 1 3.94 . . . . . . . . . . . 5525 1 211 . 1 1 33 33 ALA HB1 H 1 1.18 . . . . . . . . . . . 5525 1 212 . 1 1 33 33 ALA HB2 H 1 1.18 . . . . . . . . . . . 5525 1 213 . 1 1 33 33 ALA HB3 H 1 1.18 . . . . . . . . . . . 5525 1 214 . 1 1 33 33 ALA CA C 13 52.34 . . . . . . . . . . . 5525 1 215 . 1 1 33 33 ALA CB C 13 19.37 . . . . . . . . . . . 5525 1 216 . 1 1 34 34 HIS H H 1 9.50 . . . . . . . . . . . 5525 1 217 . 1 1 34 34 HIS HA H 1 4.40 . . . . . . . . . . . 5525 1 218 . 1 1 34 34 HIS HB2 H 1 1.18 . . . . . . . . . . . 5525 1 219 . 1 1 34 34 HIS HB3 H 1 2.67 . . . . . . . . . . . 5525 1 220 . 1 1 34 34 HIS HD2 H 1 6.42 . . . . . . . . . . . 5525 1 221 . 1 1 34 34 HIS HE1 H 1 7.93 . . . . . . . . . . . 5525 1 222 . 1 1 34 34 HIS CA C 13 53.40 . . . . . . . . . . . 5525 1 223 . 1 1 34 34 HIS CB C 13 25.63 . . . . . . . . . . . 5525 1 224 . 1 1 35 35 GLY H H 1 7.66 . . . . . . . . . . . 5525 1 225 . 1 1 35 35 GLY HA2 H 1 4.43 . . . . . . . . . . . 5525 1 226 . 1 1 35 35 GLY HA3 H 1 3.93 . . . . . . . . . . . 5525 1 227 . 1 1 35 35 GLY CA C 13 43.57 . . . . . . . . . . . 5525 1 228 . 1 1 36 36 LEU H H 1 8.48 . . . . . . . . . . . 5525 1 229 . 1 1 36 36 LEU HA H 1 3.91 . . . . . . . . . . . 5525 1 230 . 1 1 36 36 LEU HB2 H 1 1.72 . . . . . . . . . . . 5525 1 231 . 1 1 36 36 LEU HB3 H 1 1.55 . . . . . . . . . . . 5525 1 232 . 1 1 36 36 LEU HG H 1 1.72 . . . . . . . . . . . 5525 1 233 . 1 1 36 36 LEU HD11 H 1 0.92 . . . . . . . . . . . 5525 1 234 . 1 1 36 36 LEU HD12 H 1 0.92 . . . . . . . . . . . 5525 1 235 . 1 1 36 36 LEU HD13 H 1 0.92 . . . . . . . . . . . 5525 1 236 . 1 1 36 36 LEU HD21 H 1 0.94 . . . . . . . . . . . 5525 1 237 . 1 1 36 36 LEU HD22 H 1 0.94 . . . . . . . . . . . 5525 1 238 . 1 1 36 36 LEU HD23 H 1 0.94 . . . . . . . . . . . 5525 1 239 . 1 1 36 36 LEU CA C 13 57.29 . . . . . . . . . . . 5525 1 240 . 1 1 36 36 LEU CB C 13 41.95 . . . . . . . . . . . 5525 1 241 . 1 1 37 37 GLY H H 1 8.68 . . . . . . . . . . . 5525 1 242 . 1 1 37 37 GLY HA2 H 1 3.84 . . . . . . . . . . . 5525 1 243 . 1 1 37 37 GLY HA3 H 1 3.89 . . . . . . . . . . . 5525 1 244 . 1 1 37 37 GLY CA C 13 46.37 . . . . . . . . . . . 5525 1 245 . 1 1 38 38 GLU H H 1 7.23 . . . . . . . . . . . 5525 1 246 . 1 1 38 38 GLU HA H 1 4.32 . . . . . . . . . . . 5525 1 247 . 1 1 38 38 GLU HB3 H 1 2.12 . . . . . . . . . . . 5525 1 248 . 1 1 38 38 GLU HB2 H 1 1.75 . . . . . . . . . . . 5525 1 249 . 1 1 38 38 GLU HG2 H 1 2.32 . . . . . . . . . . . 5525 1 250 . 1 1 38 38 GLU HG3 H 1 2.12 . . . . . . . . . . . 5525 1 251 . 1 1 38 38 GLU CA C 13 56.00 . . . . . . . . . . . 5525 1 252 . 1 1 38 38 GLU CB C 13 31.99 . . . . . . . . . . . 5525 1 253 . 1 1 39 39 LEU H H 1 7.19 . . . . . . . . . . . 5525 1 254 . 1 1 39 39 LEU HA H 1 4.16 . . . . . . . . . . . 5525 1 255 . 1 1 39 39 LEU HB2 H 1 1.74 . . . . . . . . . . . 5525 1 256 . 1 1 39 39 LEU HB3 H 1 1.74 . . . . . . . . . . . 5525 1 257 . 1 1 39 39 LEU HG H 1 1.38 . . . . . . . . . . . 5525 1 258 . 1 1 39 39 LEU HD11 H 1 0.75 . . . . . . . . . . . 5525 1 259 . 1 1 39 39 LEU HD12 H 1 0.75 . . . . . . . . . . . 5525 1 260 . 1 1 39 39 LEU HD13 H 1 0.75 . . . . . . . . . . . 5525 1 261 . 1 1 39 39 LEU HD21 H 1 0.75 . . . . . . . . . . . 5525 1 262 . 1 1 39 39 LEU HD22 H 1 0.75 . . . . . . . . . . . 5525 1 263 . 1 1 39 39 LEU HD23 H 1 0.75 . . . . . . . . . . . 5525 1 264 . 1 1 39 39 LEU CA C 13 55.81 . . . . . . . . . . . 5525 1 265 . 1 1 39 39 LEU CB C 13 42.99 . . . . . . . . . . . 5525 1 266 . 1 1 40 40 ARG H H 1 8.59 . . . . . . . . . . . 5525 1 267 . 1 1 40 40 ARG HA H 1 4.34 . . . . . . . . . . . 5525 1 268 . 1 1 40 40 ARG HB2 H 1 1.76 . . . . . . . . . . . 5525 1 269 . 1 1 40 40 ARG HB3 H 1 1.76 . . . . . . . . . . . 5525 1 270 . 1 1 40 40 ARG HG2 H 1 1.59 . . . . . . . . . . . 5525 1 271 . 1 1 40 40 ARG HD2 H 1 3.18 . . . . . . . . . . . 5525 1 272 . 1 1 40 40 ARG HE H 1 7.31 . . . . . . . . . . . 5525 1 273 . 1 1 40 40 ARG CA C 13 55.71 . . . . . . . . . . . 5525 1 274 . 1 1 40 40 ARG CB C 13 30.84 . . . . . . . . . . . 5525 1 275 . 1 1 41 41 GLN H H 1 8.38 . . . . . . . . . . . 5525 1 276 . 1 1 41 41 GLN HA H 1 4.28 . . . . . . . . . . . 5525 1 277 . 1 1 41 41 GLN HB2 H 1 2.11 . . . . . . . . . . . 5525 1 278 . 1 1 41 41 GLN HB3 H 1 1.96 . . . . . . . . . . . 5525 1 279 . 1 1 41 41 GLN HG2 H 1 2.35 . . . . . . . . . . . 5525 1 280 . 1 1 41 41 GLN CA C 13 55.62 . . . . . . . . . . . 5525 1 281 . 1 1 41 41 GLN CB C 13 29.68 . . . . . . . . . . . 5525 1 282 . 1 1 42 42 ALA H H 1 8.49 . . . . . . . . . . . 5525 1 283 . 1 1 42 42 ALA HA H 1 4.28 . . . . . . . . . . . 5525 1 284 . 1 1 42 42 ALA HB1 H 1 1.40 . . . . . . . . . . . 5525 1 285 . 1 1 42 42 ALA HB2 H 1 1.40 . . . . . . . . . . . 5525 1 286 . 1 1 42 42 ALA HB3 H 1 1.40 . . . . . . . . . . . 5525 1 287 . 1 1 42 42 ALA CA C 13 52.92 . . . . . . . . . . . 5525 1 288 . 1 1 42 42 ALA CB C 13 19.46 . . . . . . . . . . . 5525 1 289 . 1 1 43 43 ASN HA H 1 4.24 . . . . . . . . . . . 5525 1 290 . 1 1 43 43 ASN HB2 H 1 1.70 . . . . . . . . . . . 5525 1 291 . 1 1 43 43 ASN HB3 H 1 1.34 . . . . . . . . . . . 5525 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 5525 _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_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 . 5525 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 8 8 SER HB3 H 1 3.94 . . . . . . . . . . . 5525 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 5525 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5525 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 10 10 TYR H . . . . 1 1 10 10 TYR HA . . . 4.8 . . . . . . . . . . . . . . 5525 1 2 3JHNHA . 1 1 12 12 THR H . . . . 1 1 12 12 THR HA . . . 8.9 . . . . . . . . . . . . . . 5525 1 3 3JHNHA . 1 1 13 13 GLU H . . . . 1 1 13 13 GLU HA . . . 8.9 . . . . . . . . . . . . . . 5525 1 4 3JHNHA . 1 1 15 15 CYS H . . . . 1 1 15 15 CYS HA . . . 4.7 . . . . . . . . . . . . . . 5525 1 5 3JHNHA . 1 1 16 16 ARG H . . . . 1 1 16 16 ARG HA . . . 3.7 . . . . . . . . . . . . . . 5525 1 6 3JHNHA . 1 1 18 18 TYR H . . . . 1 1 18 18 TYR HA . . . 3.3 . . . . . . . . . . . . . . 5525 1 7 3JHNHA . 1 1 19 19 SER H . . . . 1 1 19 19 SER HA . . . 4.0 . . . . . . . . . . . . . . 5525 1 8 3JHNHA . 1 1 22 22 GLY H . . . . 1 1 22 22 GLY HA . . . 4.0 . . . . . . . . . . . . . . 5525 1 9 3JHNHA . 1 1 25 25 ARG H . . . . 1 1 25 25 ARG HA . . . 5.1 . . . . . . . . . . . . . . 5525 1 10 3JHNHA . 1 1 26 26 TYR H . . . . 1 1 26 26 TYR HA . . . 9.2 . . . . . . . . . . . . . . 5525 1 11 3JHNHA . 1 1 27 27 GLY H . . . . 1 1 27 27 GLY HA . . . 3.8 . . . . . . . . . . . . . . 5525 1 12 3JHNHA . 1 1 29 29 LYS H . . . . 1 1 29 29 LYS HA . . . 10 . . . . . . . . . . . . . . 5525 1 13 3JHNHA . 1 1 32 32 PHE H . . . . 1 1 32 32 PHE HA . . . 10.8 . . . . . . . . . . . . . . 5525 1 14 3JHNHA . 1 1 35 35 GLY H . . . . 1 1 35 35 GLY HA . . . 4.6 . . . . . . . . . . . . . . 5525 1 15 3JHNHA . 1 1 39 39 LEU H . . . . 1 1 39 39 LEU HA . . . 4.8 . . . . . . . . . . . . . . 5525 1 stop_ save_