data_15500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15500 _Entry.Title ; Solution Structure of the EDA-ID-related C417F mutant of human NEMO zinc finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-28 _Entry.Accession_date 2007-09-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.109 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Florence Cordier . . . 15500 2 Emilie Vinolo . . . 15500 3 Michel Veron . . . 15500 4 Muriel Delepierre . . . 15500 5 Fabrice Agou . . . 15500 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15500 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'beta-beta-alpha fold' . 15500 'CCHC classical zinc finger' . 15500 'CCHF mutant zinc finger' . 15500 'EDA-ID C417F mutant of NEMO zinc finger' . 15500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 179 15500 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 . . 2008-07-03 2007-09-28 update BMRB 'complete entry citation' 15500 1 . . 2008-03-13 2007-09-28 original author 'original release' 15500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15499 'wild type zinc fingers of the NEMO protein' 15500 PDB 2jvx 'wild type zinc fingers of the NEMO protein' 15500 PDB 2JVY 'BMRB Entry Tracking System' 15500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15500 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18313693 _Citation.Full_citation . _Citation.Title 'Solution Structure of NEMO Zinc Finger and Impact of an Anhidrotic Ectodermal Dysplasia with Immunodeficiency-related Point Mutation' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 377 _Citation.Journal_issue 5 _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 1419 _Citation.Page_last 1432 _Citation.Year 2008 _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 Florence Cordier . . . 15500 1 2 Emilie Vinolo . . . 15500 1 3 Michel Veron . . . 15500 1 4 Muriel Delepierre . . . 15500 1 5 Fabrice Agou . . . 15500 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EDA-ID 15500 1 NEMO 15500 1 NF-kappaB 15500 1 NMR 15500 1 'zinc finger' 15500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15500 _Assembly.ID 1 _Assembly.Name ZF-C417F:ZN _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'zinc-bound form of NEMO ZF-C417F' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ZINC ION' 1 $ZN A . no native no no . . . 15500 1 2 'NEMO ZF-C417F' 2 $NEMO_ZF-C417F B . yes native no no . . . 15500 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 'NEMO ZF-C417F' 2 CYS 6 6 SG . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15500 1 2 coordination single . 2 'NEMO ZF-C417F' 2 CYS 9 9 SG . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15500 1 3 coordination single . 2 'NEMO ZF-C417F' 2 HIS 22 22 NE2 . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15500 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 2 2 HIS 22 22 HE2 . 22 HIS HE2 15500 1 . . 2 2 CYS 9 9 HG . 9 CYS HG 15500 1 . . 2 2 CYS 6 6 HG . 6 CYS HG 15500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15500 _Entity.ID 1 _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 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 15500 1 stop_ save_ save_NEMO_ZF-C417F _Entity.Sf_category entity _Entity.Sf_framecode NEMO_ZF-C417F _Entity.Entry_ID 15500 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NEMO_ZF-C417F _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSDFCCPKCQYQAPDMDTLQ IHVMEFIE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 1-28' _Entity.Polymer_author_seq_details 'Residues 3-28 corresponds to residues 394-419 of human NEMO zinc finger. Two Pro in the original sequence are replaced by two Ser (residues 1-2). Cys26 (i.e. C417 in human NEMO numbering) is mutated to Phe.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'NEMO zinc finger' _Entity.Mutation C417F _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The C417F point mutation was identified in patients with anhidrotic ectodermal dysplasia with immunodeficiency (EDA-ID)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2JVY . "Solution Structure Of The Eda-Id-Related C417f Mutant Of Human Nemo Zinc Finger" . . . . . 100.00 28 100.00 100.00 2.75e-11 . . . . 15500 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'NEMO is a regulatory protein of the NF-kappaB signaling pathway' 15500 2 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 . SER . 15500 2 2 . SER . 15500 2 3 . ASP . 15500 2 4 . PHE . 15500 2 5 . CYS . 15500 2 6 . CYS . 15500 2 7 . PRO . 15500 2 8 . LYS . 15500 2 9 . CYS . 15500 2 10 . GLN . 15500 2 11 . TYR . 15500 2 12 . GLN . 15500 2 13 . ALA . 15500 2 14 . PRO . 15500 2 15 . ASP . 15500 2 16 . MET . 15500 2 17 . ASP . 15500 2 18 . THR . 15500 2 19 . LEU . 15500 2 20 . GLN . 15500 2 21 . ILE . 15500 2 22 . HIS . 15500 2 23 . VAL . 15500 2 24 . MET . 15500 2 25 . GLU . 15500 2 26 . PHE . 15500 2 27 . ILE . 15500 2 28 . GLU . 15500 2 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 . SER 1 1 15500 2 . SER 2 2 15500 2 . ASP 3 3 15500 2 . PHE 4 4 15500 2 . CYS 5 5 15500 2 . CYS 6 6 15500 2 . PRO 7 7 15500 2 . LYS 8 8 15500 2 . CYS 9 9 15500 2 . GLN 10 10 15500 2 . TYR 11 11 15500 2 . GLN 12 12 15500 2 . ALA 13 13 15500 2 . PRO 14 14 15500 2 . ASP 15 15 15500 2 . MET 16 16 15500 2 . ASP 17 17 15500 2 . THR 18 18 15500 2 . LEU 19 19 15500 2 . GLN 20 20 15500 2 . ILE 21 21 15500 2 . HIS 22 22 15500 2 . VAL 23 23 15500 2 . MET 24 24 15500 2 . GLU 25 25 15500 2 . PHE 26 26 15500 2 . ILE 27 27 15500 2 . GLU 28 28 15500 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 15500 _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 2 $NEMO_ZF-C417F . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15500 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 15500 _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 2 $NEMO_ZF-C417F . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthetic peptide termini-blocked by N-acetyl and C-amide groups, purchased from a company' . . 15500 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 15500 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Tue Aug 21 03:50:37 2007 ; _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=1/Zn/q+2 INCHI InChi 1 15500 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 15500 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15500 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15500 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(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15500 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 . . . . . . . . . . . . . . . 15500 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15500 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'NEMO ZF-C417F' 'natural abundance' . . 2 $NEMO_ZF-C417F . . 1 . . mM . . . . 15500 1 2 ZnS04 'natural abundance' . . 1 $ZN . . 2 . . mM . . . . 15500 1 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 15500 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15500 _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 . M 15500 1 pH 6.6 . pH 15500 1 pressure 1 . atm 15500 1 temperature 298 . K 15500 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15500 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15500 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15500 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15500 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15500 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15500 _Software.ID 3 _Software.Name NMRView _Software.Version 5.03 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15500 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15500 3 'data analysis' 15500 3 'peak picking' 15500 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15500 _Software.ID 4 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15500 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15500 4 'structure solution' 15500 4 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 15500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Spectrometer equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15500 _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 INOVA . 600 'Spectrometer equipped with a cryoprobe' . . 15500 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 15500 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15500 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15500 1 3 '2D purged-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15500 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15500 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15500 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _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 '2D 1H-1H NOESY' . . . 15500 1 2 '2D 1H-1H TOCSY' . . . 15500 1 3 '2D purged-COSY' . . . 15500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 SER H H 1 8.134 0.005 . 1 . . . . 1 S H . 15500 1 2 . 2 2 1 1 SER HA H 1 4.406 0.005 . 1 . . . . 1 S HA . 15500 1 3 . 2 2 1 1 SER HB2 H 1 3.712 0.005 . 2 . . . . 1 S HB1 . 15500 1 4 . 2 2 1 1 SER HB3 H 1 3.804 0.005 . 2 . . . . 1 S HB2 . 15500 1 5 . 2 2 2 2 SER H H 1 8.345 0.005 . 1 . . . . 2 S HN . 15500 1 6 . 2 2 2 2 SER HA H 1 4.321 0.005 . 1 . . . . 2 S HA . 15500 1 7 . 2 2 2 2 SER HB2 H 1 3.658 0.005 . 2 . . . . 2 S HB1 . 15500 1 8 . 2 2 2 2 SER HB3 H 1 3.772 0.005 . 2 . . . . 2 S HB2 . 15500 1 9 . 2 2 3 3 ASP H H 1 7.937 0.005 . 1 . . . . 3 D HN . 15500 1 10 . 2 2 3 3 ASP HA H 1 4.259 0.005 . 1 . . . . 3 D HA . 15500 1 11 . 2 2 3 3 ASP HB2 H 1 1.950 0.005 . 2 . . . . 3 D HB1 . 15500 1 12 . 2 2 3 3 ASP HB3 H 1 2.112 0.005 . 2 . . . . 3 D HB2 . 15500 1 13 . 2 2 4 4 PHE H H 1 8.156 0.005 . 1 . . . . 4 F HN . 15500 1 14 . 2 2 4 4 PHE HA H 1 4.641 0.005 . 1 . . . . 4 F HA . 15500 1 15 . 2 2 4 4 PHE HB2 H 1 2.950 0.005 . 2 . . . . 4 F HB1 . 15500 1 16 . 2 2 4 4 PHE HB3 H 1 2.950 0.005 . 2 . . . . 4 F HB2 . 15500 1 17 . 2 2 4 4 PHE HD1 H 1 6.979 0.005 . 3 . . . . 4 F HD1 . 15500 1 18 . 2 2 4 4 PHE HD2 H 1 6.979 0.005 . 3 . . . . 4 F HD2 . 15500 1 19 . 2 2 4 4 PHE HE1 H 1 7.281 0.005 . 3 . . . . 4 F HE1 . 15500 1 20 . 2 2 4 4 PHE HE2 H 1 7.281 0.005 . 3 . . . . 4 F HE2 . 15500 1 21 . 2 2 5 5 CYS H H 1 7.819 0.005 . 1 . . . . 5 C HN . 15500 1 22 . 2 2 5 5 CYS HA H 1 4.941 0.005 . 1 . . . . 5 C HA . 15500 1 23 . 2 2 5 5 CYS HB2 H 1 2.688 0.005 . 2 . . . . 5 C HB1 . 15500 1 24 . 2 2 5 5 CYS HB3 H 1 2.688 0.005 . 2 . . . . 5 C HB2 . 15500 1 25 . 2 2 6 6 CYS H H 1 9.000 0.005 . 1 . . . . 6 C HN . 15500 1 26 . 2 2 6 6 CYS HA H 1 4.563 0.005 . 1 . . . . 6 C HA . 15500 1 27 . 2 2 6 6 CYS HB2 H 1 2.655 0.005 . 2 . . . . 6 C HB1 . 15500 1 28 . 2 2 6 6 CYS HB3 H 1 3.228 0.005 . 2 . . . . 6 C HB2 . 15500 1 29 . 2 2 7 7 PRO HA H 1 4.537 0.005 . 1 . . . . 7 P HA . 15500 1 30 . 2 2 7 7 PRO HB2 H 1 2.137 0.005 . 2 . . . . 7 P HB1 . 15500 1 31 . 2 2 7 7 PRO HB3 H 1 2.374 0.005 . 2 . . . . 7 P HB2 . 15500 1 32 . 2 2 7 7 PRO HD2 H 1 4.049 0.005 . 2 . . . . 7 P HD1 . 15500 1 33 . 2 2 7 7 PRO HD3 H 1 4.210 0.005 . 2 . . . . 7 P HD2 . 15500 1 34 . 2 2 7 7 PRO HG2 H 1 2.021 0.005 . 2 . . . . 7 P HG1 . 15500 1 35 . 2 2 7 7 PRO HG3 H 1 2.021 0.005 . 2 . . . . 7 P HG2 . 15500 1 36 . 2 2 8 8 LYS H H 1 9.199 0.005 . 1 . . . . 8 K HN . 15500 1 37 . 2 2 8 8 LYS HA H 1 4.404 0.005 . 1 . . . . 8 K HA . 15500 1 38 . 2 2 8 8 LYS HB2 H 1 1.788 0.005 . 2 . . . . 8 K HB1 . 15500 1 39 . 2 2 8 8 LYS HB3 H 1 1.788 0.005 . 2 . . . . 8 K HB2 . 15500 1 40 . 2 2 8 8 LYS HD2 H 1 1.575 0.005 . 2 . . . . 8 K HD1 . 15500 1 41 . 2 2 8 8 LYS HD3 H 1 1.575 0.005 . 2 . . . . 8 K HD2 . 15500 1 42 . 2 2 8 8 LYS HE2 H 1 2.897 0.005 . 2 . . . . 8 K HE1 . 15500 1 43 . 2 2 8 8 LYS HE3 H 1 2.897 0.005 . 2 . . . . 8 K HE2 . 15500 1 44 . 2 2 8 8 LYS HG2 H 1 1.329 0.005 . 2 . . . . 8 K HG1 . 15500 1 45 . 2 2 8 8 LYS HG3 H 1 1.329 0.005 . 2 . . . . 8 K HG2 . 15500 1 46 . 2 2 9 9 CYS H H 1 8.029 0.005 . 1 . . . . 9 C HN . 15500 1 47 . 2 2 9 9 CYS HA H 1 5.023 0.005 . 1 . . . . 9 C HA . 15500 1 48 . 2 2 9 9 CYS HB2 H 1 2.260 0.005 . 2 . . . . 9 C HB1 . 15500 1 49 . 2 2 9 9 CYS HB3 H 1 3.232 0.005 . 2 . . . . 9 C HB2 . 15500 1 50 . 2 2 10 10 GLN H H 1 8.029 0.005 . 1 . . . . 10 Q HN . 15500 1 51 . 2 2 10 10 GLN HA H 1 4.169 0.005 . 1 . . . . 10 Q HA . 15500 1 52 . 2 2 10 10 GLN HB2 H 1 1.849 0.005 . 2 . . . . 10 Q HB1 . 15500 1 53 . 2 2 10 10 GLN HB3 H 1 2.013 0.005 . 2 . . . . 10 Q HB2 . 15500 1 54 . 2 2 11 11 TYR H H 1 8.666 0.005 . 1 . . . . 11 Y HN . 15500 1 55 . 2 2 11 11 TYR HA H 1 4.165 0.005 . 1 . . . . 11 Y HA . 15500 1 56 . 2 2 11 11 TYR HB2 H 1 1.871 0.005 . 2 . . . . 11 Y HB1 . 15500 1 57 . 2 2 11 11 TYR HB3 H 1 2.968 0.005 . 2 . . . . 11 Y HB2 . 15500 1 58 . 2 2 11 11 TYR HD1 H 1 6.302 0.005 . 3 . . . . 11 Y HD1 . 15500 1 59 . 2 2 11 11 TYR HD2 H 1 6.302 0.005 . 3 . . . . 11 Y HD2 . 15500 1 60 . 2 2 11 11 TYR HE1 H 1 6.437 0.005 . 3 . . . . 11 Y HE1 . 15500 1 61 . 2 2 11 11 TYR HE2 H 1 6.437 0.005 . 3 . . . . 11 Y HE2 . 15500 1 62 . 2 2 12 12 GLN H H 1 7.652 0.005 . 1 . . . . 12 Q HN . 15500 1 63 . 2 2 12 12 GLN HA H 1 4.338 0.005 . 1 . . . . 12 Q HA . 15500 1 64 . 2 2 12 12 GLN HB2 H 1 1.644 0.005 . 2 . . . . 12 Q HB1 . 15500 1 65 . 2 2 12 12 GLN HB3 H 1 1.740 0.005 . 2 . . . . 12 Q HB2 . 15500 1 66 . 2 2 12 12 GLN HG2 H 1 2.137 0.005 . 2 . . . . 12 Q HG1 . 15500 1 67 . 2 2 12 12 GLN HG3 H 1 2.198 0.005 . 2 . . . . 12 Q HG2 . 15500 1 68 . 2 2 13 13 ALA H H 1 8.154 0.005 . 1 . . . . 13 A HN . 15500 1 69 . 2 2 13 13 ALA HA H 1 4.317 0.005 . 1 . . . . 13 A HA . 15500 1 70 . 2 2 13 13 ALA HB1 H 1 1.442 0.005 . 1 . . . . 13 A HB1 . 15500 1 71 . 2 2 13 13 ALA HB2 H 1 1.442 0.005 . 1 . . . . 13 A HB2 . 15500 1 72 . 2 2 13 13 ALA HB3 H 1 1.442 0.005 . 1 . . . . 13 A HB3 . 15500 1 73 . 2 2 14 14 PRO HA H 1 4.439 0.005 . 1 . . . . 14 P HA . 15500 1 74 . 2 2 14 14 PRO HB2 H 1 2.086 0.005 . 2 . . . . 14 P HB1 . 15500 1 75 . 2 2 14 14 PRO HB3 H 1 2.241 0.005 . 2 . . . . 14 P HB2 . 15500 1 76 . 2 2 14 14 PRO HD2 H 1 3.622 0.005 . 2 . . . . 14 P HD1 . 15500 1 77 . 2 2 14 14 PRO HD3 H 1 3.723 0.005 . 2 . . . . 14 P HD2 . 15500 1 78 . 2 2 14 14 PRO HG2 H 1 1.957 0.005 . 2 . . . . 14 P HG1 . 15500 1 79 . 2 2 14 14 PRO HG3 H 1 1.957 0.005 . 2 . . . . 14 P HG2 . 15500 1 80 . 2 2 15 15 ASP H H 1 6.954 0.005 . 1 . . . . 15 D HN . 15500 1 81 . 2 2 15 15 ASP HA H 1 3.613 0.005 . 1 . . . . 15 D HA . 15500 1 82 . 2 2 15 15 ASP HB2 H 1 2.713 0.005 . 2 . . . . 15 D HB1 . 15500 1 83 . 2 2 15 15 ASP HB3 H 1 2.713 0.005 . 2 . . . . 15 D HB2 . 15500 1 84 . 2 2 16 16 MET H H 1 8.091 0.005 . 1 . . . . 16 M HN . 15500 1 85 . 2 2 16 16 MET HA H 1 3.911 0.005 . 1 . . . . 16 M HA . 15500 1 86 . 2 2 16 16 MET HB2 H 1 1.915 0.005 . 2 . . . . 16 M HB1 . 15500 1 87 . 2 2 16 16 MET HB3 H 1 1.915 0.005 . 2 . . . . 16 M HB2 . 15500 1 88 . 2 2 16 16 MET HG2 H 1 2.546 0.005 . 2 . . . . 16 M HG1 . 15500 1 89 . 2 2 16 16 MET HG3 H 1 2.546 0.005 . 2 . . . . 16 M HG2 . 15500 1 90 . 2 2 17 17 ASP H H 1 8.247 0.005 . 1 . . . . 17 D HN . 15500 1 91 . 2 2 17 17 ASP HA H 1 4.254 0.005 . 1 . . . . 17 D HA . 15500 1 92 . 2 2 17 17 ASP HB2 H 1 2.528 0.005 . 2 . . . . 17 D HB1 . 15500 1 93 . 2 2 17 17 ASP HB3 H 1 2.528 0.005 . 2 . . . . 17 D HB2 . 15500 1 94 . 2 2 18 18 THR H H 1 8.601 0.005 . 1 . . . . 18 T HN . 15500 1 95 . 2 2 18 18 THR HA H 1 3.935 0.005 . 1 . . . . 18 T HA . 15500 1 96 . 2 2 18 18 THR HB H 1 3.935 0.005 . 1 . . . . 18 T HB . 15500 1 97 . 2 2 18 18 THR HG21 H 1 1.419 0.005 . 1 . . . . 18 T HG21 . 15500 1 98 . 2 2 18 18 THR HG22 H 1 1.419 0.005 . 1 . . . . 18 T HG22 . 15500 1 99 . 2 2 18 18 THR HG23 H 1 1.419 0.005 . 1 . . . . 18 T HG23 . 15500 1 100 . 2 2 19 19 LEU H H 1 7.694 0.005 . 1 . . . . 19 L HN . 15500 1 101 . 2 2 19 19 LEU HA H 1 4.168 0.005 . 1 . . . . 19 L HA . 15500 1 102 . 2 2 19 19 LEU HB2 H 1 1.439 0.005 . 2 . . . . 19 L HB1 . 15500 1 103 . 2 2 19 19 LEU HB3 H 1 2.244 0.005 . 2 . . . . 19 L HB2 . 15500 1 104 . 2 2 19 19 LEU HD11 H 1 0.904 0.005 . 4 . . . . 19 L HD11 . 15500 1 105 . 2 2 19 19 LEU HD12 H 1 0.904 0.005 . 4 . . . . 19 L HD12 . 15500 1 106 . 2 2 19 19 LEU HD13 H 1 0.904 0.005 . 4 . . . . 19 L HD13 . 15500 1 107 . 2 2 19 19 LEU HD21 H 1 0.968 0.005 . 4 . . . . 19 L HD21 . 15500 1 108 . 2 2 19 19 LEU HD22 H 1 0.968 0.005 . 4 . . . . 19 L HD22 . 15500 1 109 . 2 2 19 19 LEU HD23 H 1 0.968 0.005 . 4 . . . . 19 L HD23 . 15500 1 110 . 2 2 19 19 LEU HG H 1 1.722 0.005 . 1 . . . . 19 L HG . 15500 1 111 . 2 2 20 20 GLN H H 1 8.361 0.005 . 1 . . . . 20 Q HN . 15500 1 112 . 2 2 20 20 GLN HA H 1 4.057 0.005 . 1 . . . . 20 Q HA . 15500 1 113 . 2 2 20 20 GLN HB2 H 1 2.141 0.005 . 2 . . . . 20 Q HB1 . 15500 1 114 . 2 2 20 20 GLN HB3 H 1 2.218 0.005 . 2 . . . . 20 Q HB2 . 15500 1 115 . 2 2 20 20 GLN HG2 H 1 2.483 0.005 . 2 . . . . 20 Q HG1 . 15500 1 116 . 2 2 20 20 GLN HG3 H 1 2.483 0.005 . 2 . . . . 20 Q HG2 . 15500 1 117 . 2 2 21 21 ILE H H 1 7.488 0.005 . 1 . . . . 21 I HN . 15500 1 118 . 2 2 21 21 ILE HA H 1 3.736 0.005 . 1 . . . . 21 I HA . 15500 1 119 . 2 2 21 21 ILE HB H 1 1.933 0.005 . 1 . . . . 21 I HB . 15500 1 120 . 2 2 21 21 ILE HD11 H 1 0.825 0.005 . 1 . . . . 21 I HD11 . 15500 1 121 . 2 2 21 21 ILE HD12 H 1 0.825 0.005 . 1 . . . . 21 I HD12 . 15500 1 122 . 2 2 21 21 ILE HD13 H 1 0.825 0.005 . 1 . . . . 21 I HD13 . 15500 1 123 . 2 2 21 21 ILE HG12 H 1 1.176 0.005 . 4 . . . . 21 I HG11 . 15500 1 124 . 2 2 21 21 ILE HG13 H 1 1.722 0.005 . 4 . . . . 21 I HG12 . 15500 1 125 . 2 2 21 21 ILE HG21 H 1 0.905 0.005 . 4 . . . . 21 I HG21 . 15500 1 126 . 2 2 21 21 ILE HG22 H 1 0.905 0.005 . 4 . . . . 21 I HG22 . 15500 1 127 . 2 2 21 21 ILE HG23 H 1 0.905 0.005 . 4 . . . . 21 I HG23 . 15500 1 128 . 2 2 22 22 HIS H H 1 7.683 0.005 . 1 . . . . 22 H HN . 15500 1 129 . 2 2 22 22 HIS HA H 1 4.190 0.005 . 1 . . . . 22 H HA . 15500 1 130 . 2 2 22 22 HIS HB2 H 1 3.024 0.005 . 2 . . . . 22 H HB1 . 15500 1 131 . 2 2 22 22 HIS HB3 H 1 3.780 0.005 . 2 . . . . 22 H HB2 . 15500 1 132 . 2 2 22 22 HIS HD2 H 1 6.993 0.005 . 1 . . . . 22 H HD2 . 15500 1 133 . 2 2 22 22 HIS HE1 H 1 7.531 0.005 . 1 . . . . 22 H HE1 . 15500 1 134 . 2 2 23 23 VAL H H 1 8.692 0.005 . 1 . . . . 23 V HN . 15500 1 135 . 2 2 23 23 VAL HA H 1 3.790 0.005 . 1 . . . . 23 V HA . 15500 1 136 . 2 2 23 23 VAL HB H 1 2.242 0.005 . 1 . . . . 23 V HB . 15500 1 137 . 2 2 23 23 VAL HG11 H 1 1.108 0.005 . 4 . . . . 23 V HG11 . 15500 1 138 . 2 2 23 23 VAL HG12 H 1 1.108 0.005 . 4 . . . . 23 V HG12 . 15500 1 139 . 2 2 23 23 VAL HG13 H 1 1.108 0.005 . 4 . . . . 23 V HG13 . 15500 1 140 . 2 2 23 23 VAL HG21 H 1 1.235 0.005 . 4 . . . . 23 V HG21 . 15500 1 141 . 2 2 23 23 VAL HG22 H 1 1.235 0.005 . 4 . . . . 23 V HG22 . 15500 1 142 . 2 2 23 23 VAL HG23 H 1 1.235 0.005 . 4 . . . . 23 V HG23 . 15500 1 143 . 2 2 24 24 MET H H 1 7.739 0.005 . 1 . . . . 24 M HN . 15500 1 144 . 2 2 24 24 MET HA H 1 4.307 0.005 . 1 . . . . 24 M HA . 15500 1 145 . 2 2 24 24 MET HB2 H 1 2.120 0.005 . 2 . . . . 24 M HB1 . 15500 1 146 . 2 2 24 24 MET HB3 H 1 2.120 0.005 . 2 . . . . 24 M HB2 . 15500 1 147 . 2 2 24 24 MET HG2 H 1 2.610 0.005 . 2 . . . . 24 M HG1 . 15500 1 148 . 2 2 24 24 MET HG3 H 1 2.726 0.005 . 2 . . . . 24 M HG2 . 15500 1 149 . 2 2 25 25 GLU H H 1 8.209 0.005 . 1 . . . . 25 E HN . 15500 1 150 . 2 2 25 25 GLU HA H 1 4.158 0.005 . 1 . . . . 25 E HA . 15500 1 151 . 2 2 25 25 GLU HB2 H 1 1.854 0.005 . 2 . . . . 25 E HB1 . 15500 1 152 . 2 2 25 25 GLU HB3 H 1 2.018 0.005 . 2 . . . . 25 E HB2 . 15500 1 153 . 2 2 25 25 GLU HG2 H 1 2.256 0.005 . 2 . . . . 25 E HG1 . 15500 1 154 . 2 2 25 25 GLU HG3 H 1 2.256 0.005 . 2 . . . . 25 E HG2 . 15500 1 155 . 2 2 26 26 PHE H H 1 8.075 0.005 . 1 . . . . 26 F HN . 15500 1 156 . 2 2 26 26 PHE HA H 1 4.379 0.005 . 1 . . . . 26 F HA . 15500 1 157 . 2 2 26 26 PHE HB2 H 1 2.954 0.005 . 2 . . . . 26 F HB1 . 15500 1 158 . 2 2 26 26 PHE HB3 H 1 2.954 0.005 . 2 . . . . 26 F HB2 . 15500 1 159 . 2 2 26 26 PHE HD1 H 1 7.028 0.005 . 3 . . . . 26 F HD1 . 15500 1 160 . 2 2 26 26 PHE HD2 H 1 7.028 0.005 . 3 . . . . 26 F HD2 . 15500 1 161 . 2 2 26 26 PHE HE1 H 1 7.247 0.005 . 3 . . . . 26 F HE1 . 15500 1 162 . 2 2 26 26 PHE HE2 H 1 7.247 0.005 . 3 . . . . 26 F HE2 . 15500 1 163 . 2 2 27 27 ILE H H 1 7.687 0.005 . 1 . . . . 27 I HN . 15500 1 164 . 2 2 27 27 ILE HA H 1 3.935 0.005 . 1 . . . . 27 I HA . 15500 1 165 . 2 2 27 27 ILE HB H 1 1.733 0.005 . 1 . . . . 27 I HB . 15500 1 166 . 2 2 27 27 ILE HD11 H 1 0.780 0.005 . 1 . . . . 27 I HD11 . 15500 1 167 . 2 2 27 27 ILE HD12 H 1 0.780 0.005 . 1 . . . . 27 I HD12 . 15500 1 168 . 2 2 27 27 ILE HD13 H 1 0.780 0.005 . 1 . . . . 27 I HD13 . 15500 1 169 . 2 2 27 27 ILE HG12 H 1 1.069 0.005 . 4 . . . . 27 I HG11 . 15500 1 170 . 2 2 27 27 ILE HG13 H 1 1.381 0.005 . 4 . . . . 27 I HG12 . 15500 1 171 . 2 2 27 27 ILE HG21 H 1 0.780 0.005 . 4 . . . . 27 I HG21 . 15500 1 172 . 2 2 27 27 ILE HG22 H 1 0.780 0.005 . 4 . . . . 27 I HG22 . 15500 1 173 . 2 2 27 27 ILE HG23 H 1 0.780 0.005 . 4 . . . . 27 I HG23 . 15500 1 174 . 2 2 28 28 GLU H H 1 7.859 0.005 . 1 . . . . 28 E HN . 15500 1 175 . 2 2 28 28 GLU HA H 1 4.007 0.005 . 1 . . . . 28 E HA . 15500 1 176 . 2 2 28 28 GLU HB2 H 1 1.846 0.005 . 2 . . . . 28 E HB1 . 15500 1 177 . 2 2 28 28 GLU HB3 H 1 1.956 0.005 . 2 . . . . 28 E HB2 . 15500 1 178 . 2 2 28 28 GLU HG2 H 1 2.142 0.005 . 2 . . . . 28 E HG1 . 15500 1 179 . 2 2 28 28 GLU HG3 H 1 2.142 0.005 . 2 . . . . 28 E HG2 . 15500 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 104 15500 1 1 105 15500 1 1 106 15500 1 1 107 15500 1 1 108 15500 1 1 109 15500 1 2 123 15500 1 2 124 15500 1 2 125 15500 1 2 126 15500 1 2 127 15500 1 3 137 15500 1 3 138 15500 1 3 139 15500 1 3 140 15500 1 3 141 15500 1 3 142 15500 1 4 169 15500 1 4 170 15500 1 4 171 15500 1 4 172 15500 1 4 173 15500 1 stop_ save_