data_15499 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15499 _Entry.Title ; Solution Structure 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 3.0.8.100 _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 . . . 15499 2 Emilie Vinolo . . . 15499 3 Michel Veron . . . 15499 4 Muriel Delepierre . . . 15499 5 Fabrice Agou . . . 15499 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' . 15499 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'beta-beta-alpha fold' . 15499 'CCHC classical zinc finger' . 15499 'NEMO zinc finger' . 15499 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15499 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 15499 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' 15499 1 . . 2008-03-13 2007-09-28 original author 'original release' 15499 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15500 'mutant zinc fingers of the NEMO protein' 15499 PDB 2JVX 'BMRB Entry Tracking System' 15499 PDB 2jvy 'mutant zinc fingers of the NEMO protein' 15499 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15499 _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 . . . 15499 1 2 Emilie Vinolo . . . 15499 1 3 Michel Veron . . . 15499 1 4 Muriel Delepierre . . . 15499 1 5 Fabrice Agou . . . 15499 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID EDA-ID 15499 1 NEMO 15499 1 NF-kappaB 15499 1 NMR 15499 1 'zinc finger' 15499 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15499 _Assembly.ID 1 _Assembly.Name ZF: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' _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 . . . 15499 1 2 'NEMO ZF' 2 $NEMO_ZF B . yes native no no . . . 15499 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' 2 CYS 6 6 SG . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15499 1 2 coordination single . 2 'NEMO ZF' 2 CYS 9 9 SG . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15499 1 3 coordination single . 2 'NEMO ZF' 2 HIS 22 22 NE2 . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15499 1 4 coordination single . 2 'NEMO ZF' 2 CYS 26 26 SG . 1 'ZINC ION' 1 ZN 1 1 ZN . . . . . . . . . . 15499 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 15499 1 . . 2 2 CYS 26 26 HG . 26 CYS HG 15499 1 . . 2 2 CYS 6 6 HG . 6 CYS HG 15499 1 . . 2 2 CYS 9 9 HG . 9 CYS HG 15499 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15499 _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 . 15499 1 stop_ save_ save_NEMO_ZF _Entity.Sf_category entity _Entity.Sf_framecode NEMO_ZF _Entity.Entry_ID 15499 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NEMO_ZF _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 IHVMECIE ; _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)' _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 . _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 2015-11-26 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 1 no PDB 2JVX . "Solution Structure Of Human Nemo Zinc Finger" . . . . . 100.00 28 100.00 100.00 8.85e-11 . . . . 15499 2 2 no DBJ BAC29672 . "unnamed protein product [Mus musculus]" . . . . . 92.86 411 100.00 100.00 6.93e-10 . . . . 15499 2 3 no DBJ BAE32372 . "unnamed protein product [Mus musculus]" . . . . . 92.86 412 100.00 100.00 6.55e-10 . . . . 15499 2 4 no DBJ BAG10959 . "NF-kappa-B essential modulator [synthetic construct]" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 2 5 no EMBL CAB93146 . "NF-KB Essential Modulator [Homo sapiens]" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 2 6 no GB AAC36330 . "IkB kinase gamma subunit [Homo sapiens]" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 2 7 no GB AAC40153 . "NF-kB essential modulator [Mus musculus]" . . . . . 92.86 412 100.00 100.00 6.49e-10 . . . . 15499 2 8 no GB AAD12183 . "leucine zipper protein Fip3p [Homo sapiens]" . . . . . 92.86 419 100.00 100.00 8.09e-10 . . . . 15499 2 9 no GB AAD38081 . "NEMO protein [Homo sapiens]" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 2 10 no GB AAF99679 . "NF-kB essential modulator NEMO [Homo sapiens]" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 2 11 no REF NP_001093326 . "NF-kappa-B essential modulator isoform b [Homo sapiens]" . . . . . 92.86 487 100.00 100.00 1.26e-09 . . . . 15499 2 12 no REF NP_001093327 . "NF-kappa-B essential modulator isoform a [Homo sapiens]" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 2 13 no REF NP_001129539 . "NF-kappa-B essential modulator isoform 3 [Mus musculus]" . . . . . 92.86 430 100.00 100.00 1.06e-09 . . . . 15499 2 14 no REF NP_001138727 . "NF-kappa-B essential modulator isoform c [Homo sapiens]" . . . . . 92.86 320 100.00 100.00 1.07e-09 . . . . 15499 2 15 no REF NP_001154893 . "NF-kappa-B essential modulator isoform 4 [Mus musculus]" . . . . . 92.86 429 100.00 100.00 1.08e-09 . . . . 15499 2 16 no SP O88522 . "RecName: Full=NF-kappa-B essential modulator; Short=NEMO; AltName: Full=IkB kinase-associated protein 1; Short=IKKAP1; Short=mF" . . . . . 92.86 412 100.00 100.00 6.55e-10 . . . . 15499 2 17 no SP Q6TMG5 . "RecName: Full=NF-kappa-B essential modulator; Short=NEMO; AltName: Full=IkB kinase-associated protein 1; Short=IKKAP1; AltName:" . . . . . 92.86 412 100.00 100.00 8.14e-10 . . . . 15499 2 18 no SP Q9Y6K9 . "RecName: Full=NF-kappa-B essential modulator; Short=NEMO; AltName: Full=FIP-3; AltName: Full=IkB kinase-associated protein 1; S" . . . . . 92.86 419 100.00 100.00 8.17e-10 . . . . 15499 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' 15499 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 . 15499 2 2 . SER . 15499 2 3 . ASP . 15499 2 4 . PHE . 15499 2 5 . CYS . 15499 2 6 . CYS . 15499 2 7 . PRO . 15499 2 8 . LYS . 15499 2 9 . CYS . 15499 2 10 . GLN . 15499 2 11 . TYR . 15499 2 12 . GLN . 15499 2 13 . ALA . 15499 2 14 . PRO . 15499 2 15 . ASP . 15499 2 16 . MET . 15499 2 17 . ASP . 15499 2 18 . THR . 15499 2 19 . LEU . 15499 2 20 . GLN . 15499 2 21 . ILE . 15499 2 22 . HIS . 15499 2 23 . VAL . 15499 2 24 . MET . 15499 2 25 . GLU . 15499 2 26 . CYS . 15499 2 27 . ILE . 15499 2 28 . GLU . 15499 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 15499 2 . SER 2 2 15499 2 . ASP 3 3 15499 2 . PHE 4 4 15499 2 . CYS 5 5 15499 2 . CYS 6 6 15499 2 . PRO 7 7 15499 2 . LYS 8 8 15499 2 . CYS 9 9 15499 2 . GLN 10 10 15499 2 . TYR 11 11 15499 2 . GLN 12 12 15499 2 . ALA 13 13 15499 2 . PRO 14 14 15499 2 . ASP 15 15 15499 2 . MET 16 16 15499 2 . ASP 17 17 15499 2 . THR 18 18 15499 2 . LEU 19 19 15499 2 . GLN 20 20 15499 2 . ILE 21 21 15499 2 . HIS 22 22 15499 2 . VAL 23 23 15499 2 . MET 24 24 15499 2 . GLU 25 25 15499 2 . CYS 26 26 15499 2 . ILE 27 27 15499 2 . GLU 28 28 15499 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 15499 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15499 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 15499 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthetic peptide termini-blocked by N-acetyl and C-amide groups, purchased from a company' . . 15499 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 15499 _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 15499 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 15499 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15499 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15499 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 15499 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 . . . . . . . . . . . . . . . 15499 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15499 _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' 'natural abundance' . . 2 $NEMO_ZF . . 1 . . mM . . . . 15499 1 2 ZnS04 'natural abundance' . . 1 $ZN . . 2 . . mM . . . . 15499 1 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 15499 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 15499 _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 15499 1 pH 7.3 . pH 15499 1 pressure 1 . atm 15499 1 temperature 298 . K 15499 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15499 _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 . . 15499 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15499 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15499 _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' . . 15499 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15499 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15499 _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' . . 15499 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15499 3 'data analysis' 15499 3 'peak picking' 15499 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15499 _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' . . 15499 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15499 4 'structure solution' 15499 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 15499 _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 15499 _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' . . 15499 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 15499 _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 . . . . . . . . . . . . . . . . 15499 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15499 1 3 '2D purged-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15499 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 15499 _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 . . . . . . . . . 15499 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 15499 _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' . . . 15499 1 2 '2D 1H-1H TOCSY' . . . 15499 1 3 '2D purged-COSY' . . . 15499 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 8.130 0.005 . 1 . . . . 1 S H . 15499 1 2 . 2 2 1 1 SER HA H 1 4.397 0.005 . 1 . . . . 1 S HA . 15499 1 3 . 2 2 1 1 SER HB2 H 1 3.718 0.005 . 2 . . . . 1 S HB1 . 15499 1 4 . 2 2 1 1 SER HB3 H 1 3.791 0.005 . 2 . . . . 1 S HB2 . 15499 1 5 . 2 2 2 2 SER H H 1 8.370 0.005 . 1 . . . . 2 S HN . 15499 1 6 . 2 2 2 2 SER HA H 1 4.300 0.005 . 1 . . . . 2 S HA . 15499 1 7 . 2 2 2 2 SER HB2 H 1 3.627 0.005 . 2 . . . . 2 S HB1 . 15499 1 8 . 2 2 2 2 SER HB3 H 1 3.762 0.005 . 2 . . . . 2 S HB2 . 15499 1 9 . 2 2 3 3 ASP H H 1 7.946 0.005 . 1 . . . . 3 D HN . 15499 1 10 . 2 2 3 3 ASP HA H 1 4.264 0.005 . 1 . . . . 3 D HA . 15499 1 11 . 2 2 3 3 ASP HB2 H 1 1.958 0.005 . 2 . . . . 3 D HB1 . 15499 1 12 . 2 2 3 3 ASP HB3 H 1 2.134 0.005 . 2 . . . . 3 D HB2 . 15499 1 13 . 2 2 4 4 PHE H H 1 8.167 0.005 . 1 . . . . 4 F HN . 15499 1 14 . 2 2 4 4 PHE HA H 1 4.643 0.005 . 1 . . . . 4 F HA . 15499 1 15 . 2 2 4 4 PHE HB2 H 1 2.967 0.005 . 2 . . . . 4 F HB1 . 15499 1 16 . 2 2 4 4 PHE HB3 H 1 2.967 0.005 . 2 . . . . 4 F HB2 . 15499 1 17 . 2 2 4 4 PHE HD1 H 1 6.980 0.005 . 3 . . . . 4 F HD1 . 15499 1 18 . 2 2 4 4 PHE HD2 H 1 6.980 0.005 . 3 . . . . 4 F HD2 . 15499 1 19 . 2 2 4 4 PHE HE1 H 1 7.263 0.005 . 3 . . . . 4 F HE1 . 15499 1 20 . 2 2 4 4 PHE HE2 H 1 7.263 0.005 . 3 . . . . 4 F HE2 . 15499 1 21 . 2 2 5 5 CYS H H 1 7.840 0.005 . 1 . . . . 5 C HN . 15499 1 22 . 2 2 5 5 CYS HA H 1 5.148 0.005 . 1 . . . . 5 C HA . 15499 1 23 . 2 2 5 5 CYS HB2 H 1 2.563 0.005 . 2 . . . . 5 C HB1 . 15499 1 24 . 2 2 5 5 CYS HB3 H 1 2.616 0.005 . 2 . . . . 5 C HB2 . 15499 1 25 . 2 2 6 6 CYS H H 1 9.209 0.005 . 1 . . . . 6 C HN . 15499 1 26 . 2 2 6 6 CYS HA H 1 4.512 0.005 . 1 . . . . 6 C HA . 15499 1 27 . 2 2 6 6 CYS HB2 H 1 2.717 0.005 . 2 . . . . 6 C HB1 . 15499 1 28 . 2 2 6 6 CYS HB3 H 1 3.270 0.005 . 2 . . . . 6 C HB2 . 15499 1 29 . 2 2 7 7 PRO HA H 1 4.478 0.005 . 1 . . . . 7 P HA . 15499 1 30 . 2 2 7 7 PRO HB2 H 1 2.112 0.005 . 2 . . . . 7 P HB1 . 15499 1 31 . 2 2 7 7 PRO HB3 H 1 2.363 0.005 . 2 . . . . 7 P HB2 . 15499 1 32 . 2 2 7 7 PRO HD2 H 1 4.070 0.005 . 2 . . . . 7 P HD1 . 15499 1 33 . 2 2 7 7 PRO HD3 H 1 4.209 0.005 . 2 . . . . 7 P HD2 . 15499 1 34 . 2 2 7 7 PRO HG2 H 1 2.008 0.005 . 2 . . . . 7 P HG1 . 15499 1 35 . 2 2 7 7 PRO HG3 H 1 2.008 0.005 . 2 . . . . 7 P HG2 . 15499 1 36 . 2 2 8 8 LYS H H 1 9.230 0.005 . 1 . . . . 8 K HN . 15499 1 37 . 2 2 8 8 LYS HA H 1 4.344 0.005 . 1 . . . . 8 K HA . 15499 1 38 . 2 2 8 8 LYS HB2 H 1 1.899 0.005 . 2 . . . . 8 K HB1 . 15499 1 39 . 2 2 8 8 LYS HB3 H 1 1.977 0.005 . 2 . . . . 8 K HB2 . 15499 1 40 . 2 2 8 8 LYS HD2 H 1 1.635 0.005 . 2 . . . . 8 K HD1 . 15499 1 41 . 2 2 8 8 LYS HD3 H 1 1.820 0.005 . 2 . . . . 8 K HD2 . 15499 1 42 . 2 2 8 8 LYS HE2 H 1 2.921 0.005 . 2 . . . . 8 K HE1 . 15499 1 43 . 2 2 8 8 LYS HE3 H 1 3.015 0.005 . 2 . . . . 8 K HE2 . 15499 1 44 . 2 2 8 8 LYS HG2 H 1 1.249 0.005 . 2 . . . . 8 K HG1 . 15499 1 45 . 2 2 8 8 LYS HG3 H 1 1.357 0.005 . 2 . . . . 8 K HG2 . 15499 1 46 . 2 2 9 9 CYS H H 1 8.263 0.005 . 1 . . . . 9 C HN . 15499 1 47 . 2 2 9 9 CYS HA H 1 5.016 0.005 . 1 . . . . 9 C HA . 15499 1 48 . 2 2 9 9 CYS HB2 H 1 2.387 0.005 . 2 . . . . 9 C HB1 . 15499 1 49 . 2 2 9 9 CYS HB3 H 1 3.285 0.005 . 2 . . . . 9 C HB2 . 15499 1 50 . 2 2 10 10 GLN H H 1 7.988 0.005 . 1 . . . . 10 Q HN . 15499 1 51 . 2 2 10 10 GLN HA H 1 4.091 0.005 . 1 . . . . 10 Q HA . 15499 1 52 . 2 2 10 10 GLN HB2 H 1 2.235 0.005 . 2 . . . . 10 Q HB1 . 15499 1 53 . 2 2 10 10 GLN HB3 H 1 2.366 0.005 . 2 . . . . 10 Q HB2 . 15499 1 54 . 2 2 11 11 TYR H H 1 8.798 0.005 . 1 . . . . 11 Y HN . 15499 1 55 . 2 2 11 11 TYR HA H 1 4.155 0.005 . 1 . . . . 11 Y HA . 15499 1 56 . 2 2 11 11 TYR HB2 H 1 1.923 0.005 . 2 . . . . 11 Y HB1 . 15499 1 57 . 2 2 11 11 TYR HB3 H 1 3.089 0.005 . 2 . . . . 11 Y HB2 . 15499 1 58 . 2 2 11 11 TYR HD1 H 1 6.345 0.005 . 3 . . . . 11 Y HD1 . 15499 1 59 . 2 2 11 11 TYR HD2 H 1 6.345 0.005 . 3 . . . . 11 Y HD2 . 15499 1 60 . 2 2 11 11 TYR HE1 H 1 6.444 0.005 . 3 . . . . 11 Y HE1 . 15499 1 61 . 2 2 11 11 TYR HE2 H 1 6.444 0.005 . 3 . . . . 11 Y HE2 . 15499 1 62 . 2 2 12 12 GLN H H 1 7.633 0.005 . 1 . . . . 12 Q HN . 15499 1 63 . 2 2 12 12 GLN HA H 1 4.378 0.005 . 1 . . . . 12 Q HA . 15499 1 64 . 2 2 12 12 GLN HB2 H 1 1.641 0.005 . 2 . . . . 12 Q HB1 . 15499 1 65 . 2 2 12 12 GLN HB3 H 1 1.718 0.005 . 2 . . . . 12 Q HB2 . 15499 1 66 . 2 2 12 12 GLN HG2 H 1 2.127 0.005 . 2 . . . . 12 Q HG1 . 15499 1 67 . 2 2 12 12 GLN HG3 H 1 2.207 0.005 . 2 . . . . 12 Q HG2 . 15499 1 68 . 2 2 13 13 ALA H H 1 8.275 0.005 . 1 . . . . 13 A HN . 15499 1 69 . 2 2 13 13 ALA HA H 1 4.338 0.005 . 1 . . . . 13 A HA . 15499 1 70 . 2 2 13 13 ALA HB1 H 1 1.442 0.005 . 1 . . . . 13 A HB1 . 15499 1 71 . 2 2 13 13 ALA HB2 H 1 1.442 0.005 . 1 . . . . 13 A HB2 . 15499 1 72 . 2 2 13 13 ALA HB3 H 1 1.442 0.005 . 1 . . . . 13 A HB3 . 15499 1 73 . 2 2 14 14 PRO HA H 1 4.420 0.005 . 1 . . . . 14 P HA . 15499 1 74 . 2 2 14 14 PRO HB2 H 1 2.087 0.005 . 2 . . . . 14 P HB1 . 15499 1 75 . 2 2 14 14 PRO HB3 H 1 2.239 0.005 . 2 . . . . 14 P HB2 . 15499 1 76 . 2 2 14 14 PRO HD2 H 1 3.636 0.005 . 2 . . . . 14 P HD1 . 15499 1 77 . 2 2 14 14 PRO HD3 H 1 3.724 0.005 . 2 . . . . 14 P HD2 . 15499 1 78 . 2 2 14 14 PRO HG2 H 1 1.963 0.005 . 2 . . . . 14 P HG1 . 15499 1 79 . 2 2 14 14 PRO HG3 H 1 1.963 0.005 . 2 . . . . 14 P HG2 . 15499 1 80 . 2 2 15 15 ASP H H 1 6.948 0.005 . 1 . . . . 15 D HN . 15499 1 81 . 2 2 15 15 ASP HA H 1 3.673 0.005 . 1 . . . . 15 D HA . 15499 1 82 . 2 2 15 15 ASP HB2 H 1 2.732 0.005 . 2 . . . . 15 D HB1 . 15499 1 83 . 2 2 15 15 ASP HB3 H 1 2.732 0.005 . 2 . . . . 15 D HB2 . 15499 1 84 . 2 2 16 16 MET H H 1 8.139 0.005 . 1 . . . . 16 M HN . 15499 1 85 . 2 2 16 16 MET HA H 1 3.906 0.005 . 1 . . . . 16 M HA . 15499 1 86 . 2 2 16 16 MET HB2 H 1 1.912 0.005 . 2 . . . . 16 M HB1 . 15499 1 87 . 2 2 16 16 MET HB3 H 1 1.912 0.005 . 2 . . . . 16 M HB2 . 15499 1 88 . 2 2 16 16 MET HE1 H 1 2.117 0.005 . 1 . . . . 16 M HE1 . 15499 1 89 . 2 2 16 16 MET HE2 H 1 2.117 0.005 . 1 . . . . 16 M HE2 . 15499 1 90 . 2 2 16 16 MET HE3 H 1 2.117 0.005 . 1 . . . . 16 M HE3 . 15499 1 91 . 2 2 16 16 MET HG2 H 1 2.532 0.005 . 2 . . . . 16 M HG1 . 15499 1 92 . 2 2 16 16 MET HG3 H 1 2.532 0.005 . 2 . . . . 16 M HG2 . 15499 1 93 . 2 2 17 17 ASP H H 1 8.227 0.005 . 1 . . . . 17 D HN . 15499 1 94 . 2 2 17 17 ASP HA H 1 4.271 0.005 . 1 . . . . 17 D HA . 15499 1 95 . 2 2 17 17 ASP HB2 H 1 2.534 0.005 . 2 . . . . 17 D HB1 . 15499 1 96 . 2 2 17 17 ASP HB3 H 1 2.534 0.005 . 2 . . . . 17 D HB2 . 15499 1 97 . 2 2 18 18 THR H H 1 8.645 0.005 . 1 . . . . 18 T HN . 15499 1 98 . 2 2 18 18 THR HA H 1 3.913 0.005 . 1 . . . . 18 T HA . 15499 1 99 . 2 2 18 18 THR HB H 1 3.944 0.005 . 1 . . . . 18 T HB . 15499 1 100 . 2 2 18 18 THR HG21 H 1 1.403 0.005 . 1 . . . . 18 T HG21 . 15499 1 101 . 2 2 18 18 THR HG22 H 1 1.403 0.005 . 1 . . . . 18 T HG22 . 15499 1 102 . 2 2 18 18 THR HG23 H 1 1.403 0.005 . 1 . . . . 18 T HG23 . 15499 1 103 . 2 2 19 19 LEU H H 1 7.795 0.005 . 1 . . . . 19 L HN . 15499 1 104 . 2 2 19 19 LEU HA H 1 4.100 0.005 . 1 . . . . 19 L HA . 15499 1 105 . 2 2 19 19 LEU HB2 H 1 1.443 0.005 . 2 . . . . 19 L HB1 . 15499 1 106 . 2 2 19 19 LEU HB3 H 1 2.239 0.005 . 2 . . . . 19 L HB2 . 15499 1 107 . 2 2 19 19 LEU HD11 H 1 0.874 0.005 . 4 . . . . 19 L HD11 . 15499 1 108 . 2 2 19 19 LEU HD12 H 1 0.874 0.005 . 4 . . . . 19 L HD12 . 15499 1 109 . 2 2 19 19 LEU HD13 H 1 0.874 0.005 . 4 . . . . 19 L HD13 . 15499 1 110 . 2 2 19 19 LEU HD21 H 1 0.978 0.005 . 4 . . . . 19 L HD21 . 15499 1 111 . 2 2 19 19 LEU HD22 H 1 0.978 0.005 . 4 . . . . 19 L HD22 . 15499 1 112 . 2 2 19 19 LEU HD23 H 1 0.978 0.005 . 4 . . . . 19 L HD23 . 15499 1 113 . 2 2 19 19 LEU HG H 1 1.715 0.005 . 1 . . . . 19 L HG . 15499 1 114 . 2 2 20 20 GLN H H 1 8.305 0.005 . 1 . . . . 20 Q HN . 15499 1 115 . 2 2 20 20 GLN HA H 1 4.020 0.005 . 1 . . . . 20 Q HA . 15499 1 116 . 2 2 20 20 GLN HB2 H 1 2.138 0.005 . 2 . . . . 20 Q HB1 . 15499 1 117 . 2 2 20 20 GLN HB3 H 1 2.209 0.005 . 2 . . . . 20 Q HB2 . 15499 1 118 . 2 2 20 20 GLN HG2 H 1 2.494 0.005 . 2 . . . . 20 Q HG1 . 15499 1 119 . 2 2 20 20 GLN HG3 H 1 2.494 0.005 . 2 . . . . 20 Q HG2 . 15499 1 120 . 2 2 21 21 ILE H H 1 7.342 0.005 . 1 . . . . 21 I HN . 15499 1 121 . 2 2 21 21 ILE HA H 1 3.754 0.005 . 1 . . . . 21 I HA . 15499 1 122 . 2 2 21 21 ILE HB H 1 1.890 0.005 . 1 . . . . 21 I HB . 15499 1 123 . 2 2 21 21 ILE HD11 H 1 0.817 0.005 . 1 . . . . 21 I HD11 . 15499 1 124 . 2 2 21 21 ILE HD12 H 1 0.817 0.005 . 1 . . . . 21 I HD12 . 15499 1 125 . 2 2 21 21 ILE HD13 H 1 0.817 0.005 . 1 . . . . 21 I HD13 . 15499 1 126 . 2 2 21 21 ILE HG12 H 1 1.194 0.005 . 4 . . . . 21 I HG11 . 15499 1 127 . 2 2 21 21 ILE HG13 H 1 1.688 0.005 . 4 . . . . 21 I HG12 . 15499 1 128 . 2 2 21 21 ILE HG21 H 1 0.899 0.005 . 4 . . . . 21 I HG21 . 15499 1 129 . 2 2 21 21 ILE HG22 H 1 0.899 0.005 . 4 . . . . 21 I HG22 . 15499 1 130 . 2 2 21 21 ILE HG23 H 1 0.899 0.005 . 4 . . . . 21 I HG23 . 15499 1 131 . 2 2 22 22 HIS H H 1 7.905 0.005 . 1 . . . . 22 H HN . 15499 1 132 . 2 2 22 22 HIS HA H 1 4.094 0.005 . 1 . . . . 22 H HA . 15499 1 133 . 2 2 22 22 HIS HB2 H 1 3.072 0.005 . 2 . . . . 22 H HB1 . 15499 1 134 . 2 2 22 22 HIS HB3 H 1 3.635 0.005 . 2 . . . . 22 H HB2 . 15499 1 135 . 2 2 22 22 HIS HD2 H 1 6.963 0.005 . 1 . . . . 22 H HD2 . 15499 1 136 . 2 2 22 22 HIS HE1 H 1 7.538 0.005 . 1 . . . . 22 H HE1 . 15499 1 137 . 2 2 23 23 VAL H H 1 9.191 0.005 . 1 . . . . 23 V HN . 15499 1 138 . 2 2 23 23 VAL HA H 1 3.627 0.005 . 1 . . . . 23 V HA . 15499 1 139 . 2 2 23 23 VAL HB H 1 2.247 0.005 . 1 . . . . 23 V HB . 15499 1 140 . 2 2 23 23 VAL HG11 H 1 1.174 0.005 . 4 . . . . 23 V HG11 . 15499 1 141 . 2 2 23 23 VAL HG12 H 1 1.174 0.005 . 4 . . . . 23 V HG12 . 15499 1 142 . 2 2 23 23 VAL HG13 H 1 1.174 0.005 . 4 . . . . 23 V HG13 . 15499 1 143 . 2 2 23 23 VAL HG21 H 1 1.348 0.005 . 4 . . . . 23 V HG21 . 15499 1 144 . 2 2 23 23 VAL HG22 H 1 1.348 0.005 . 4 . . . . 23 V HG22 . 15499 1 145 . 2 2 23 23 VAL HG23 H 1 1.348 0.005 . 4 . . . . 23 V HG23 . 15499 1 146 . 2 2 24 24 MET H H 1 7.399 0.005 . 1 . . . . 24 M HN . 15499 1 147 . 2 2 24 24 MET HA H 1 4.155 0.005 . 1 . . . . 24 M HA . 15499 1 148 . 2 2 24 24 MET HB2 H 1 2.142 0.005 . 2 . . . . 24 M HB1 . 15499 1 149 . 2 2 24 24 MET HB3 H 1 2.142 0.005 . 2 . . . . 24 M HB2 . 15499 1 150 . 2 2 24 24 MET HG2 H 1 2.622 0.005 . 2 . . . . 24 M HG1 . 15499 1 151 . 2 2 24 24 MET HG3 H 1 2.743 0.005 . 2 . . . . 24 M HG2 . 15499 1 152 . 2 2 25 25 GLU H H 1 7.023 0.005 . 1 . . . . 25 E HN . 15499 1 153 . 2 2 25 25 GLU HA H 1 4.263 0.005 . 1 . . . . 25 E HA . 15499 1 154 . 2 2 25 25 GLU HB2 H 1 1.836 0.005 . 2 . . . . 25 E HB1 . 15499 1 155 . 2 2 25 25 GLU HB3 H 1 1.936 0.005 . 2 . . . . 25 E HB2 . 15499 1 156 . 2 2 25 25 GLU HG2 H 1 2.112 0.005 . 2 . . . . 25 E HG1 . 15499 1 157 . 2 2 25 25 GLU HG3 H 1 2.182 0.005 . 2 . . . . 25 E HG2 . 15499 1 158 . 2 2 26 26 CYS H H 1 7.757 0.005 . 1 . . . . 26 C HN . 15499 1 159 . 2 2 26 26 CYS HA H 1 3.783 0.005 . 1 . . . . 26 C HA . 15499 1 160 . 2 2 26 26 CYS HB2 H 1 2.026 0.005 . 2 . . . . 26 C HB1 . 15499 1 161 . 2 2 26 26 CYS HB3 H 1 2.512 0.005 . 2 . . . . 26 C HB2 . 15499 1 162 . 2 2 27 27 ILE H H 1 8.239 0.005 . 1 . . . . 27 I HN . 15499 1 163 . 2 2 27 27 ILE HA H 1 4.142 0.005 . 1 . . . . 27 I HA . 15499 1 164 . 2 2 27 27 ILE HB H 1 1.975 0.005 . 1 . . . . 27 I HB . 15499 1 165 . 2 2 27 27 ILE HD11 H 1 0.863 0.005 . 1 . . . . 27 I HD11 . 15499 1 166 . 2 2 27 27 ILE HD12 H 1 0.863 0.005 . 1 . . . . 27 I HD12 . 15499 1 167 . 2 2 27 27 ILE HD13 H 1 0.863 0.005 . 1 . . . . 27 I HD13 . 15499 1 168 . 2 2 27 27 ILE HG12 H 1 1.133 0.005 . 4 . . . . 27 I HG11 . 15499 1 169 . 2 2 27 27 ILE HG13 H 1 1.455 0.005 . 4 . . . . 27 I HG12 . 15499 1 170 . 2 2 27 27 ILE HG21 H 1 0.863 0.005 . 4 . . . . 27 I HG21 . 15499 1 171 . 2 2 27 27 ILE HG22 H 1 0.863 0.005 . 4 . . . . 27 I HG22 . 15499 1 172 . 2 2 27 27 ILE HG23 H 1 0.863 0.005 . 4 . . . . 27 I HG23 . 15499 1 173 . 2 2 28 28 GLU H H 1 7.868 0.005 . 1 . . . . 28 E HN . 15499 1 174 . 2 2 28 28 GLU HA H 1 4.143 0.005 . 1 . . . . 28 E HA . 15499 1 175 . 2 2 28 28 GLU HB2 H 1 1.902 0.005 . 2 . . . . 28 E HB1 . 15499 1 176 . 2 2 28 28 GLU HB3 H 1 2.056 0.005 . 2 . . . . 28 E HB2 . 15499 1 177 . 2 2 28 28 GLU HG2 H 1 2.244 0.005 . 2 . . . . 28 E HG1 . 15499 1 178 . 2 2 28 28 GLU HG3 H 1 2.244 0.005 . 2 . . . . 28 E HG2 . 15499 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 1 107 15499 1 1 108 15499 1 1 109 15499 1 1 110 15499 1 1 111 15499 1 1 112 15499 1 2 126 15499 1 2 127 15499 1 2 128 15499 1 2 129 15499 1 2 130 15499 1 3 140 15499 1 3 141 15499 1 3 142 15499 1 3 143 15499 1 3 144 15499 1 3 145 15499 1 4 168 15499 1 4 169 15499 1 4 170 15499 1 4 171 15499 1 4 172 15499 1 stop_ save_