data_5901 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5901 _Entry.Title ; Solution Strucure of a CCHHC Domain of Neural Zinc Finger Factor-1 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-08-07 _Entry.Accession_date 2003-08-07 _Entry.Last_release_date 2004-03-07 _Entry.Original_release_date 2004-03-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 H. Berkovits-Cymet . J. . 5901 2 B. Amann . T. . 5901 3 J. Berg . M. . 5901 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5901 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 216 5901 '15N chemical shifts' 40 5901 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-03-07 2003-08-07 original author . 5901 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5901 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14744132 _Citation.Full_citation . _Citation.Title ; Solution Structure of a CCHHC Domain of Neural Zinc Finger Factor-1 and its Implications for DNA Binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 4 _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 898 _Citation.Page_last 903 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Berkovits-Cymet . J. . 5901 1 2 B. Amann . T. . 5901 1 3 J. Berg . M. . 5901 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CCHHC zinc binding domain' 5901 1 'neural zinc finger factor-1' 5901 1 'DNA binding domain' 5901 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CCHHC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CCHHC _Assembly.Entry_ID 5901 _Assembly.ID 1 _Assembly.Name 'neural zinc finger transcription factor 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5901 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ZINC BINDING DOMAIN' 1 $NZF-1(487-548) . . . native . . . . . 5901 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 5901 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 20 20 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5901 1 2 coordination single . 1 . 1 CYS 25 25 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5901 1 3 coordination single . 1 . 1 CYS 44 44 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5901 1 4 coordination single . 1 . 1 HIS 38 38 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5901 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PXE . . . . . . 5901 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'neural zinc finger transcription factor 1' system 5901 1 NZF-1 abbreviation 5901 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NZF-1(487-548) _Entity.Sf_category entity _Entity.Sf_framecode NZF-1(487-548) _Entity.Entry_ID 5901 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'neural zinc finger transcription factor 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHVKKPYYDPSRTEKRESKC PTPGCDGTGHVTGLYPHHRS LSGCPHKDRVPPEILAMHEN VLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1PXE . 'Solution Structure Of A Cchhc Domain Of Neural Zinc Finger Factor-1' . . . . . 100.00 63 100.00 100.00 3.94e-29 . . . . 5901 1 . . DBJ BAC34010 . 'unnamed protein product [Mus musculus]' . . . . . 98.41 497 98.39 98.39 9.54e-30 . . . . 5901 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'neural zinc finger transcription factor 1' common 5901 1 NZF-1 abbreviation 5901 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5901 1 2 . HIS . 5901 1 3 . VAL . 5901 1 4 . LYS . 5901 1 5 . LYS . 5901 1 6 . PRO . 5901 1 7 . TYR . 5901 1 8 . TYR . 5901 1 9 . ASP . 5901 1 10 . PRO . 5901 1 11 . SER . 5901 1 12 . ARG . 5901 1 13 . THR . 5901 1 14 . GLU . 5901 1 15 . LYS . 5901 1 16 . ARG . 5901 1 17 . GLU . 5901 1 18 . SER . 5901 1 19 . LYS . 5901 1 20 . CYS . 5901 1 21 . PRO . 5901 1 22 . THR . 5901 1 23 . PRO . 5901 1 24 . GLY . 5901 1 25 . CYS . 5901 1 26 . ASP . 5901 1 27 . GLY . 5901 1 28 . THR . 5901 1 29 . GLY . 5901 1 30 . HIS . 5901 1 31 . VAL . 5901 1 32 . THR . 5901 1 33 . GLY . 5901 1 34 . LEU . 5901 1 35 . TYR . 5901 1 36 . PRO . 5901 1 37 . HIS . 5901 1 38 . HIS . 5901 1 39 . ARG . 5901 1 40 . SER . 5901 1 41 . LEU . 5901 1 42 . SER . 5901 1 43 . GLY . 5901 1 44 . CYS . 5901 1 45 . PRO . 5901 1 46 . HIS . 5901 1 47 . LYS . 5901 1 48 . ASP . 5901 1 49 . ARG . 5901 1 50 . VAL . 5901 1 51 . PRO . 5901 1 52 . PRO . 5901 1 53 . GLU . 5901 1 54 . ILE . 5901 1 55 . LEU . 5901 1 56 . ALA . 5901 1 57 . MET . 5901 1 58 . HIS . 5901 1 59 . GLU . 5901 1 60 . ASN . 5901 1 61 . VAL . 5901 1 62 . LEU . 5901 1 63 . LYS . 5901 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5901 1 . HIS 2 2 5901 1 . VAL 3 3 5901 1 . LYS 4 4 5901 1 . LYS 5 5 5901 1 . PRO 6 6 5901 1 . TYR 7 7 5901 1 . TYR 8 8 5901 1 . ASP 9 9 5901 1 . PRO 10 10 5901 1 . SER 11 11 5901 1 . ARG 12 12 5901 1 . THR 13 13 5901 1 . GLU 14 14 5901 1 . LYS 15 15 5901 1 . ARG 16 16 5901 1 . GLU 17 17 5901 1 . SER 18 18 5901 1 . LYS 19 19 5901 1 . CYS 20 20 5901 1 . PRO 21 21 5901 1 . THR 22 22 5901 1 . PRO 23 23 5901 1 . GLY 24 24 5901 1 . CYS 25 25 5901 1 . ASP 26 26 5901 1 . GLY 27 27 5901 1 . THR 28 28 5901 1 . GLY 29 29 5901 1 . HIS 30 30 5901 1 . VAL 31 31 5901 1 . THR 32 32 5901 1 . GLY 33 33 5901 1 . LEU 34 34 5901 1 . TYR 35 35 5901 1 . PRO 36 36 5901 1 . HIS 37 37 5901 1 . HIS 38 38 5901 1 . ARG 39 39 5901 1 . SER 40 40 5901 1 . LEU 41 41 5901 1 . SER 42 42 5901 1 . GLY 43 43 5901 1 . CYS 44 44 5901 1 . PRO 45 45 5901 1 . HIS 46 46 5901 1 . LYS 47 47 5901 1 . ASP 48 48 5901 1 . ARG 49 49 5901 1 . VAL 50 50 5901 1 . PRO 51 51 5901 1 . PRO 52 52 5901 1 . GLU 53 53 5901 1 . ILE 54 54 5901 1 . LEU 55 55 5901 1 . ALA 56 56 5901 1 . MET 57 57 5901 1 . HIS 58 58 5901 1 . GLU 59 59 5901 1 . ASN 60 60 5901 1 . VAL 61 61 5901 1 . LEU 62 62 5901 1 . LYS 63 63 5901 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5901 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5901 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 5901 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NZF-1(487-548) . 'Norway rat' organism . 'Rattus norvegicus' 10116 . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 5901 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 5901 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NZF-1(487-548) . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)PLYSS . . . . . . . . . . . . . . . pNZF-1E . . . . . . 5901 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 5901 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 09:56:56 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 5901 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5901 ZN [Zn++] SMILES CACTVS 3.341 5901 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5901 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5901 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5901 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5901 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5901 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5901 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5901 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5901 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'neural zinc finger transcription factor 1' . . . 1 $NZF-1(487-548) . . 2.3 . . mM . . . . 5901 1 2 ZnCl2 . . . . . . . 2.3 . . mM . . . . 5901 1 3 'deuterated Tris' . . . . . . . 55 . . mM . . . . 5901 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5901 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'neural zinc finger transcription factor 1' [U-15N] . . 1 $NZF-1(487-548) . . 2.8 . . mM . . . . 5901 2 2 ZnCl2 . . . . . . . 2.8 . . mM . . . . 5901 2 3 'deuterated Tris' . . . . . . . 36 . . mM . . . . 5901 2 4 H2O . . . . . . . 98 . . % . . . . 5901 2 5 D2O . . . . . . . 2 . . % . . . . 5901 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5901 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'neural zinc finger transcription factor 1' [U-15N] . . 1 $NZF-1(487-548) . . 1.5 . . mM . . . . 5901 3 2 CdCl2 . . . . . . . 1.5 . . mM . . . . 5901 3 3 'deuterated Tris' . . . . . . . 36 . . mM . . . . 5901 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5901 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.95 . n/a 5901 1 temperature 293 . K 5901 1 pressure 1 . atm 5901 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5901 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.02 . n/a 5901 2 temperature 303 . K 5901 2 pressure 1 . atm 5901 2 stop_ save_ save_sample_cond_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_3 _Sample_condition_list.Entry_ID 5901 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.00 . n/a 5901 3 temperature 303 . K 5901 3 pressure 1 . atm 5901 3 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5901 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1b _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5901 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5901 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5901 2 stop_ save_ save_In_house_perl_scripts _Software.Sf_category software _Software.Sf_framecode In_house_perl_scripts _Software.Entry_ID 5901 _Software.ID 3 _Software.Name 'In house perl scripts' _Software.Version . _Software.Details 'Berkovits-Cymet, H.J., Amann, B.T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5901 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5901 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Gregory Warren, Michael Nilges, John Kuszewski, Marius Clore and Axel Brunger' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5901 4 refinement 5901 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5901 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5901 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UNITYplus . 500 . . . 5901 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 5901 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 4 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 5 '15N HSQC LongRange' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 6 '3D 15N HSQC-TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 7 '3D 15N HSQC-NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5901 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N HSQC LongRange' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 15N HSQC-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5901 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 15N HSQC-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5901 _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 H20 'secondary protons' . . . . ppm 4.83 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 5901 1 N 15 NH4Cl3 . . . . . ppm 0.0 external indirect . . . . 1 $entry_citation . . 1 $entry_citation 5901 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5901 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5901 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 LYS HA H 1 4.33 0.04 . 1 . . . . . . . . 5901 1 2 . 1 1 4 4 LYS HB2 H 1 1.80 0.04 . 2 . . . . . . . . 5901 1 3 . 1 1 4 4 LYS HG2 H 1 1.43 0.04 . 2 . . . . . . . . 5901 1 4 . 1 1 4 4 LYS HE2 H 1 3.18 0.04 . 2 . . . . . . . . 5901 1 5 . 1 1 4 4 LYS HE3 H 1 3.00 0.04 . 2 . . . . . . . . 5901 1 6 . 1 1 4 4 LYS N N 15 120.5 0.2 . 1 . . . . . . . . 5901 1 7 . 1 1 8 8 TYR H H 1 7.83 0.04 . 1 . . . . . . . . 5901 1 8 . 1 1 8 8 TYR HA H 1 4.49 0.04 . 1 . . . . . . . . 5901 1 9 . 1 1 8 8 TYR HB2 H 1 2.88 0.04 . 2 . . . . . . . . 5901 1 10 . 1 1 8 8 TYR HD2 H 1 7.04 0.04 . 3 . . . . . . . . 5901 1 11 . 1 1 8 8 TYR HE2 H 1 6.80 0.04 . 3 . . . . . . . . 5901 1 12 . 1 1 8 8 TYR N N 15 120.7 0.2 . 1 . . . . . . . . 5901 1 13 . 1 1 9 9 ASP H H 1 7.87 0.04 . 1 . . . . . . . . 5901 1 14 . 1 1 9 9 ASP HA H 1 4.60 0.04 . 1 . . . . . . . . 5901 1 15 . 1 1 9 9 ASP HB2 H 1 3.12 0.04 . 2 . . . . . . . . 5901 1 16 . 1 1 9 9 ASP HB3 H 1 2.85 0.04 . 2 . . . . . . . . 5901 1 17 . 1 1 9 9 ASP N N 15 119.1 0.2 . 1 . . . . . . . . 5901 1 18 . 1 1 11 11 SER H H 1 8.40 0.04 . 1 . . . . . . . . 5901 1 19 . 1 1 11 11 SER HA H 1 4.38 0.04 . 1 . . . . . . . . 5901 1 20 . 1 1 11 11 SER HB2 H 1 3.94 0.04 . 2 . . . . . . . . 5901 1 21 . 1 1 11 11 SER N N 15 112.8 0.2 . 1 . . . . . . . . 5901 1 22 . 1 1 12 12 ARG H H 1 7.84 0.04 . 1 . . . . . . . . 5901 1 23 . 1 1 12 12 ARG HA H 1 4.40 0.04 . 1 . . . . . . . . 5901 1 24 . 1 1 12 12 ARG HB2 H 1 1.81 0.04 . 2 . . . . . . . . 5901 1 25 . 1 1 12 12 ARG HD2 H 1 3.21 0.04 . 2 . . . . . . . . 5901 1 26 . 1 1 12 12 ARG HG2 H 1 1.95 0.04 . 2 . . . . . . . . 5901 1 27 . 1 1 12 12 ARG HG3 H 1 1.63 0.04 . 2 . . . . . . . . 5901 1 28 . 1 1 12 12 ARG N N 15 119.9 0.2 . 1 . . . . . . . . 5901 1 29 . 1 1 13 13 THR H H 1 7.98 0.04 . 1 . . . . . . . . 5901 1 30 . 1 1 13 13 THR HA H 1 4.33 0.04 . 1 . . . . . . . . 5901 1 31 . 1 1 13 13 THR HB H 1 4.24 0.04 . 1 . . . . . . . . 5901 1 32 . 1 1 13 13 THR HG21 H 1 1.22 0.04 . 1 . . . . . . . . 5901 1 33 . 1 1 13 13 THR HG22 H 1 1.22 0.04 . 1 . . . . . . . . 5901 1 34 . 1 1 13 13 THR HG23 H 1 1.22 0.04 . 1 . . . . . . . . 5901 1 35 . 1 1 13 13 THR N N 15 112.2 0.2 . 1 . . . . . . . . 5901 1 36 . 1 1 14 14 GLU H H 1 8.35 0.04 . 1 . . . . . . . . 5901 1 37 . 1 1 14 14 GLU HA H 1 4.33 0.04 . 1 . . . . . . . . 5901 1 38 . 1 1 14 14 GLU HB2 H 1 1.99 0.04 . 2 . . . . . . . . 5901 1 39 . 1 1 14 14 GLU HG2 H 1 2.27 0.04 . 2 . . . . . . . . 5901 1 40 . 1 1 14 14 GLU N N 15 121.1 0.2 . 1 . . . . . . . . 5901 1 41 . 1 1 18 18 SER H H 1 8.35 0.04 . 1 . . . . . . . . 5901 1 42 . 1 1 18 18 SER HA H 1 4.50 0.04 . 1 . . . . . . . . 5901 1 43 . 1 1 18 18 SER HB2 H 1 3.88 0.04 . 2 . . . . . . . . 5901 1 44 . 1 1 18 18 SER N N 15 115.3 0.2 . 1 . . . . . . . . 5901 1 45 . 1 1 19 19 LYS H H 1 8.08 0.04 . 1 . . . . . . . . 5901 1 46 . 1 1 19 19 LYS HA H 1 4.48 0.04 . 1 . . . . . . . . 5901 1 47 . 1 1 19 19 LYS HB2 H 1 1.79 0.04 . 2 . . . . . . . . 5901 1 48 . 1 1 19 19 LYS HE2 H 1 2.96 0.04 . 2 . . . . . . . . 5901 1 49 . 1 1 19 19 LYS HD2 H 1 1.65 0.04 . 2 . . . . . . . . 5901 1 50 . 1 1 19 19 LYS HG2 H 1 1.35 0.04 . 2 . . . . . . . . 5901 1 51 . 1 1 19 19 LYS N N 15 119.9 0.2 . 1 . . . . . . . . 5901 1 52 . 1 1 20 20 CYS H H 1 8.46 0.04 . 1 . . . . . . . . 5901 1 53 . 1 1 20 20 CYS HA H 1 4.25 0.04 . 1 . . . . . . . . 5901 1 54 . 1 1 20 20 CYS HB2 H 1 2.73 0.04 . 1 . . . . . . . . 5901 1 55 . 1 1 20 20 CYS HB3 H 1 2.43 0.04 . 1 . . . . . . . . 5901 1 56 . 1 1 20 20 CYS N N 15 123.5 0.2 . 1 . . . . . . . . 5901 1 57 . 1 1 21 21 PRO HA H 1 4.63 0.04 . 1 . . . . . . . . 5901 1 58 . 1 1 22 22 THR H H 1 9.46 0.04 . 1 . . . . . . . . 5901 1 59 . 1 1 22 22 THR HA H 1 4.33 0.04 . 1 . . . . . . . . 5901 1 60 . 1 1 22 22 THR HB H 1 4.12 0.04 . 1 . . . . . . . . 5901 1 61 . 1 1 22 22 THR HG21 H 1 1.05 0.04 . 1 . . . . . . . . 5901 1 62 . 1 1 22 22 THR HG22 H 1 1.05 0.04 . 1 . . . . . . . . 5901 1 63 . 1 1 22 22 THR HG23 H 1 1.05 0.04 . 1 . . . . . . . . 5901 1 64 . 1 1 22 22 THR N N 15 125.7 0.2 . 1 . . . . . . . . 5901 1 65 . 1 1 25 25 CYS H H 1 7.87 0.04 . 1 . . . . . . . . 5901 1 66 . 1 1 25 25 CYS HA H 1 4.41 0.04 . 1 . . . . . . . . 5901 1 67 . 1 1 25 25 CYS HB2 H 1 3.26 0.04 . 1 . . . . . . . . 5901 1 68 . 1 1 25 25 CYS HB3 H 1 2.49 0.04 . 1 . . . . . . . . 5901 1 69 . 1 1 25 25 CYS N N 15 120.9 0.2 . 1 . . . . . . . . 5901 1 70 . 1 1 26 26 ASP H H 1 8.46 0.04 . 1 . . . . . . . . 5901 1 71 . 1 1 26 26 ASP HB2 H 1 2.72 0.04 . 2 . . . . . . . . 5901 1 72 . 1 1 26 26 ASP HB3 H 1 3.18 0.04 . 2 . . . . . . . . 5901 1 73 . 1 1 26 26 ASP N N 15 127.3 0.2 . 1 . . . . . . . . 5901 1 74 . 1 1 27 27 GLY H H 1 9.94 0.04 . 1 . . . . . . . . 5901 1 75 . 1 1 27 27 GLY HA2 H 1 4.10 0.04 . 2 . . . . . . . . 5901 1 76 . 1 1 27 27 GLY HA3 H 1 2.74 0.04 . 2 . . . . . . . . 5901 1 77 . 1 1 27 27 GLY N N 15 112.2 0.2 . 1 . . . . . . . . 5901 1 78 . 1 1 28 28 THR H H 1 8.18 0.04 . 1 . . . . . . . . 5901 1 79 . 1 1 28 28 THR HA H 1 4.57 0.04 . 1 . . . . . . . . 5901 1 80 . 1 1 28 28 THR HB H 1 4.32 0.04 . 1 . . . . . . . . 5901 1 81 . 1 1 28 28 THR HG21 H 1 1.35 0.04 . 1 . . . . . . . . 5901 1 82 . 1 1 28 28 THR HG22 H 1 1.35 0.04 . 1 . . . . . . . . 5901 1 83 . 1 1 28 28 THR HG23 H 1 1.35 0.04 . 1 . . . . . . . . 5901 1 84 . 1 1 28 28 THR N N 15 111.7 0.2 . 1 . . . . . . . . 5901 1 85 . 1 1 29 29 GLY H H 1 8.08 0.04 . 1 . . . . . . . . 5901 1 86 . 1 1 29 29 GLY HA2 H 1 4.33 0.04 . 2 . . . . . . . . 5901 1 87 . 1 1 29 29 GLY HA3 H 1 3.76 0.04 . 2 . . . . . . . . 5901 1 88 . 1 1 29 29 GLY N N 15 107.3 0.2 . 1 . . . . . . . . 5901 1 89 . 1 1 30 30 HIS H H 1 8.41 0.04 . 1 . . . . . . . . 5901 1 90 . 1 1 30 30 HIS HA H 1 4.66 0.04 . 1 . . . . . . . . 5901 1 91 . 1 1 30 30 HIS HB2 H 1 3.49 0.04 . 2 . . . . . . . . 5901 1 92 . 1 1 30 30 HIS HB3 H 1 2.65 0.04 . 2 . . . . . . . . 5901 1 93 . 1 1 30 30 HIS HD2 H 1 7.68 0.04 . 1 . . . . . . . . 5901 1 94 . 1 1 30 30 HIS HE1 H 1 8.10 0.04 . 1 . . . . . . . . 5901 1 95 . 1 1 30 30 HIS N N 15 114.3 0.2 . 1 . . . . . . . . 5901 1 96 . 1 1 31 31 VAL H H 1 8.01 0.04 . 1 . . . . . . . . 5901 1 97 . 1 1 31 31 VAL HA H 1 3.77 0.04 . 1 . . . . . . . . 5901 1 98 . 1 1 31 31 VAL HB H 1 1.46 0.04 . 1 . . . . . . . . 5901 1 99 . 1 1 31 31 VAL HG21 H 1 0.98 0.04 . 1 . . . . . . . . 5901 1 100 . 1 1 31 31 VAL HG22 H 1 0.98 0.04 . 1 . . . . . . . . 5901 1 101 . 1 1 31 31 VAL HG23 H 1 0.98 0.04 . 1 . . . . . . . . 5901 1 102 . 1 1 31 31 VAL HG11 H 1 0.88 0.04 . 1 . . . . . . . . 5901 1 103 . 1 1 31 31 VAL HG12 H 1 0.88 0.04 . 1 . . . . . . . . 5901 1 104 . 1 1 31 31 VAL HG13 H 1 0.88 0.04 . 1 . . . . . . . . 5901 1 105 . 1 1 31 31 VAL N N 15 128.6 0.2 . 1 . . . . . . . . 5901 1 106 . 1 1 32 32 THR H H 1 9.36 0.04 . 1 . . . . . . . . 5901 1 107 . 1 1 32 32 THR HA H 1 4.45 0.04 . 1 . . . . . . . . 5901 1 108 . 1 1 32 32 THR HB H 1 4.43 0.04 . 1 . . . . . . . . 5901 1 109 . 1 1 32 32 THR HG21 H 1 1.59 0.04 . 1 . . . . . . . . 5901 1 110 . 1 1 32 32 THR HG22 H 1 1.59 0.04 . 1 . . . . . . . . 5901 1 111 . 1 1 32 32 THR HG23 H 1 1.59 0.04 . 1 . . . . . . . . 5901 1 112 . 1 1 32 32 THR N N 15 110.5 0.2 . 1 . . . . . . . . 5901 1 113 . 1 1 33 33 GLY H H 1 8.35 0.04 . 1 . . . . . . . . 5901 1 114 . 1 1 33 33 GLY HA2 H 1 4.20 0.04 . 2 . . . . . . . . 5901 1 115 . 1 1 33 33 GLY HA3 H 1 4.07 0.04 . 2 . . . . . . . . 5901 1 116 . 1 1 33 33 GLY N N 15 106.3 0.2 . 1 . . . . . . . . 5901 1 117 . 1 1 34 34 LEU H H 1 7.60 0.04 . 1 . . . . . . . . 5901 1 118 . 1 1 34 34 LEU HA H 1 4.05 0.04 . 1 . . . . . . . . 5901 1 119 . 1 1 34 34 LEU HB2 H 1 0.92 0.04 . 2 . . . . . . . . 5901 1 120 . 1 1 34 34 LEU HB3 H 1 0.72 0.04 . 2 . . . . . . . . 5901 1 121 . 1 1 34 34 LEU HG H 1 1.23 0.04 . 1 . . . . . . . . 5901 1 122 . 1 1 34 34 LEU HD11 H 1 0.72 0.04 . 2 . . . . . . . . 5901 1 123 . 1 1 34 34 LEU HD12 H 1 0.72 0.04 . 2 . . . . . . . . 5901 1 124 . 1 1 34 34 LEU HD13 H 1 0.72 0.04 . 2 . . . . . . . . 5901 1 125 . 1 1 34 34 LEU N N 15 114.7 0.2 . 1 . . . . . . . . 5901 1 126 . 1 1 35 35 TYR H H 1 6.39 0.04 . 1 . . . . . . . . 5901 1 127 . 1 1 35 35 TYR HA H 1 5.02 0.04 . 1 . . . . . . . . 5901 1 128 . 1 1 35 35 TYR HB2 H 1 3.31 0.04 . 1 . . . . . . . . 5901 1 129 . 1 1 35 35 TYR HB3 H 1 2.37 0.04 . 1 . . . . . . . . 5901 1 130 . 1 1 35 35 TYR HE1 H 1 6.62 0.04 . 3 . . . . . . . . 5901 1 131 . 1 1 35 35 TYR HD2 H 1 6.28 0.04 . 3 . . . . . . . . 5901 1 132 . 1 1 35 35 TYR N N 15 110.7 0.2 . 1 . . . . . . . . 5901 1 133 . 1 1 36 36 PRO HA H 1 4.52 0.04 . 1 . . . . . . . . 5901 1 134 . 1 1 37 37 HIS H H 1 7.29 0.04 . 1 . . . . . . . . 5901 1 135 . 1 1 37 37 HIS HA H 1 5.67 0.04 . 1 . . . . . . . . 5901 1 136 . 1 1 37 37 HIS HB3 H 1 3.26 0.04 . 1 . . . . . . . . 5901 1 137 . 1 1 37 37 HIS HB2 H 1 3.01 0.04 . 1 . . . . . . . . 5901 1 138 . 1 1 37 37 HIS HD2 H 1 6.83 0.04 . 1 . . . . . . . . 5901 1 139 . 1 1 37 37 HIS HE1 H 1 7.76 0.04 . 1 . . . . . . . . 5901 1 140 . 1 1 37 37 HIS N N 15 114.8 0.2 . 1 . . . . . . . . 5901 1 141 . 1 1 38 38 HIS H H 1 8.76 0.04 . 1 . . . . . . . . 5901 1 142 . 1 1 38 38 HIS HA H 1 5.22 0.04 . 1 . . . . . . . . 5901 1 143 . 1 1 38 38 HIS HB2 H 1 3.35 0.04 . 1 . . . . . . . . 5901 1 144 . 1 1 38 38 HIS HB3 H 1 3.25 0.04 . 1 . . . . . . . . 5901 1 145 . 1 1 38 38 HIS HE1 H 1 7.65 0.04 . 1 . . . . . . . . 5901 1 146 . 1 1 38 38 HIS HD2 H 1 7.18 0.04 . 1 . . . . . . . . 5901 1 147 . 1 1 38 38 HIS HD1 H 1 11.55 0.04 . 1 . . . . . . . . 5901 1 148 . 1 1 38 38 HIS N N 15 110.7 0.2 . 1 . . . . . . . . 5901 1 149 . 1 1 40 40 SER H H 1 7.65 0.04 . 1 . . . . . . . . 5901 1 150 . 1 1 40 40 SER HA H 1 4.79 0.04 . 1 . . . . . . . . 5901 1 151 . 1 1 40 40 SER HB2 H 1 4.21 0.04 . 2 . . . . . . . . 5901 1 152 . 1 1 40 40 SER HB3 H 1 3.89 0.04 . 2 . . . . . . . . 5901 1 153 . 1 1 40 40 SER N N 15 109.4 0.2 . 1 . . . . . . . . 5901 1 154 . 1 1 41 41 LEU H H 1 9.08 0.04 . 1 . . . . . . . . 5901 1 155 . 1 1 41 41 LEU HA H 1 4.30 0.04 . 1 . . . . . . . . 5901 1 156 . 1 1 41 41 LEU HB2 H 1 1.67 0.04 . 2 . . . . . . . . 5901 1 157 . 1 1 41 41 LEU HG H 1 1.57 0.04 . 1 . . . . . . . . 5901 1 158 . 1 1 41 41 LEU HD11 H 1 0.95 0.04 . 2 . . . . . . . . 5901 1 159 . 1 1 41 41 LEU HD12 H 1 0.95 0.04 . 2 . . . . . . . . 5901 1 160 . 1 1 41 41 LEU HD13 H 1 0.95 0.04 . 2 . . . . . . . . 5901 1 161 . 1 1 41 41 LEU HD21 H 1 0.35 0.04 . 2 . . . . . . . . 5901 1 162 . 1 1 41 41 LEU HD22 H 1 0.35 0.04 . 2 . . . . . . . . 5901 1 163 . 1 1 41 41 LEU HD23 H 1 0.35 0.04 . 2 . . . . . . . . 5901 1 164 . 1 1 41 41 LEU N N 15 121.0 0.2 . 1 . . . . . . . . 5901 1 165 . 1 1 43 43 GLY H H 1 7.46 0.04 . 1 . . . . . . . . 5901 1 166 . 1 1 43 43 GLY HA2 H 1 3.15 0.04 . 1 . . . . . . . . 5901 1 167 . 1 1 43 43 GLY HA3 H 1 3.89 0.04 . 1 . . . . . . . . 5901 1 168 . 1 1 43 43 GLY N N 15 105.4 0.2 . 1 . . . . . . . . 5901 1 169 . 1 1 44 44 CYS H H 1 7.47 0.04 . 1 . . . . . . . . 5901 1 170 . 1 1 44 44 CYS HA H 1 2.74 0.04 . 1 . . . . . . . . 5901 1 171 . 1 1 44 44 CYS HB3 H 1 2.96 0.04 . 1 . . . . . . . . 5901 1 172 . 1 1 44 44 CYS HB2 H 1 3.16 0.04 . 1 . . . . . . . . 5901 1 173 . 1 1 44 44 CYS N N 15 124.6 0.2 . 1 . . . . . . . . 5901 1 174 . 1 1 46 46 HIS H H 1 8.68 0.04 . 1 . . . . . . . . 5901 1 175 . 1 1 46 46 HIS HA H 1 4.88 0.04 . 1 . . . . . . . . 5901 1 176 . 1 1 46 46 HIS HB2 H 1 3.25 0.04 . 2 . . . . . . . . 5901 1 177 . 1 1 46 46 HIS HB3 H 1 2.97 0.04 . 2 . . . . . . . . 5901 1 178 . 1 1 46 46 HIS HE1 H 1 7.86 0.04 . 1 . . . . . . . . 5901 1 179 . 1 1 46 46 HIS HD2 H 1 7.53 0.04 . 1 . . . . . . . . 5901 1 180 . 1 1 46 46 HIS N N 15 118.7 0.2 . 1 . . . . . . . . 5901 1 181 . 1 1 47 47 LYS H H 1 7.33 0.04 . 1 . . . . . . . . 5901 1 182 . 1 1 47 47 LYS HA H 1 4.05 0.04 . 1 . . . . . . . . 5901 1 183 . 1 1 47 47 LYS HB2 H 1 1.88 0.04 . 2 . . . . . . . . 5901 1 184 . 1 1 47 47 LYS HG2 H 1 1.42 0.04 . 2 . . . . . . . . 5901 1 185 . 1 1 47 47 LYS N N 15 117.3 0.2 . 1 . . . . . . . . 5901 1 186 . 1 1 48 48 ASP H H 1 8.56 0.04 . 1 . . . . . . . . 5901 1 187 . 1 1 48 48 ASP HA H 1 4.59 0.04 . 1 . . . . . . . . 5901 1 188 . 1 1 48 48 ASP HB2 H 1 2.73 0.04 . 2 . . . . . . . . 5901 1 189 . 1 1 48 48 ASP HB3 H 1 2.66 0.04 . 2 . . . . . . . . 5901 1 190 . 1 1 48 48 ASP N N 15 116.2 0.2 . 1 . . . . . . . . 5901 1 191 . 1 1 49 49 ARG H H 1 7.95 0.04 . 1 . . . . . . . . 5901 1 192 . 1 1 49 49 ARG HA H 1 4.41 0.04 . 1 . . . . . . . . 5901 1 193 . 1 1 49 49 ARG HB2 H 1 1.85 0.04 . 2 . . . . . . . . 5901 1 194 . 1 1 49 49 ARG HB3 H 1 1.95 0.04 . 2 . . . . . . . . 5901 1 195 . 1 1 49 49 ARG HD2 H 1 3.18 0.04 . 2 . . . . . . . . 5901 1 196 . 1 1 49 49 ARG HG2 H 1 1.68 0.04 . 2 . . . . . . . . 5901 1 197 . 1 1 49 49 ARG N N 15 116.8 0.2 . 1 . . . . . . . . 5901 1 198 . 1 1 50 50 VAL H H 1 8.11 0.04 . 1 . . . . . . . . 5901 1 199 . 1 1 50 50 VAL HA H 1 4.11 0.04 . 1 . . . . . . . . 5901 1 200 . 1 1 50 50 VAL HB H 1 2.03 0.04 . 1 . . . . . . . . 5901 1 201 . 1 1 50 50 VAL HG21 H 1 0.91 0.04 . 2 . . . . . . . . 5901 1 202 . 1 1 50 50 VAL HG22 H 1 0.91 0.04 . 2 . . . . . . . . 5901 1 203 . 1 1 50 50 VAL HG23 H 1 0.91 0.04 . 2 . . . . . . . . 5901 1 204 . 1 1 50 50 VAL N N 15 120.1 0.2 . 1 . . . . . . . . 5901 1 205 . 1 1 53 53 GLU H H 1 9.30 0.04 . 1 . . . . . . . . 5901 1 206 . 1 1 53 53 GLU HA H 1 4.19 0.04 . 1 . . . . . . . . 5901 1 207 . 1 1 53 53 GLU HB2 H 1 2.03 0.04 . 2 . . . . . . . . 5901 1 208 . 1 1 53 53 GLU HG2 H 1 2.32 0.04 . 2 . . . . . . . . 5901 1 209 . 1 1 53 53 GLU N N 15 116.4 0.2 . 1 . . . . . . . . 5901 1 210 . 1 1 54 54 ILE H H 1 7.66 0.04 . 1 . . . . . . . . 5901 1 211 . 1 1 54 54 ILE HA H 1 4.11 0.04 . 1 . . . . . . . . 5901 1 212 . 1 1 54 54 ILE HB H 1 2.00 0.04 . 1 . . . . . . . . 5901 1 213 . 1 1 54 54 ILE HG21 H 1 0.91 0.04 . 1 . . . . . . . . 5901 1 214 . 1 1 54 54 ILE HG22 H 1 0.91 0.04 . 1 . . . . . . . . 5901 1 215 . 1 1 54 54 ILE HG23 H 1 0.91 0.04 . 1 . . . . . . . . 5901 1 216 . 1 1 54 54 ILE HD11 H 1 0.88 0.04 . 1 . . . . . . . . 5901 1 217 . 1 1 54 54 ILE HD12 H 1 0.88 0.04 . 1 . . . . . . . . 5901 1 218 . 1 1 54 54 ILE HD13 H 1 0.88 0.04 . 1 . . . . . . . . 5901 1 219 . 1 1 54 54 ILE HG13 H 1 1.53 0.04 . 2 . . . . . . . . 5901 1 220 . 1 1 54 54 ILE HG12 H 1 1.32 0.04 . 2 . . . . . . . . 5901 1 221 . 1 1 54 54 ILE N N 15 118.1 0.2 . 1 . . . . . . . . 5901 1 222 . 1 1 55 55 LEU H H 1 7.78 0.04 . 1 . . . . . . . . 5901 1 223 . 1 1 55 55 LEU HA H 1 4.13 0.04 . 1 . . . . . . . . 5901 1 224 . 1 1 55 55 LEU HB2 H 1 1.66 0.04 . 2 . . . . . . . . 5901 1 225 . 1 1 55 55 LEU HD11 H 1 0.91 0.04 . 2 . . . . . . . . 5901 1 226 . 1 1 55 55 LEU HD12 H 1 0.91 0.04 . 2 . . . . . . . . 5901 1 227 . 1 1 55 55 LEU HD13 H 1 0.91 0.04 . 2 . . . . . . . . 5901 1 228 . 1 1 55 55 LEU HG H 1 1.66 0.04 . 1 . . . . . . . . 5901 1 229 . 1 1 55 55 LEU N N 15 120.8 0.2 . 1 . . . . . . . . 5901 1 230 . 1 1 56 56 ALA H H 1 7.99 0.04 . 1 . . . . . . . . 5901 1 231 . 1 1 56 56 ALA HA H 1 4.25 0.04 . 1 . . . . . . . . 5901 1 232 . 1 1 56 56 ALA HB1 H 1 1.42 0.04 . 1 . . . . . . . . 5901 1 233 . 1 1 56 56 ALA HB2 H 1 1.42 0.04 . 1 . . . . . . . . 5901 1 234 . 1 1 56 56 ALA HB3 H 1 1.42 0.04 . 1 . . . . . . . . 5901 1 235 . 1 1 56 56 ALA N N 15 118.4 0.2 . 1 . . . . . . . . 5901 1 236 . 1 1 57 57 MET H H 1 7.72 0.04 . 1 . . . . . . . . 5901 1 237 . 1 1 57 57 MET HA H 1 4.34 0.04 . 1 . . . . . . . . 5901 1 238 . 1 1 57 57 MET HB2 H 1 2.09 0.04 . 2 . . . . . . . . 5901 1 239 . 1 1 57 57 MET HG2 H 1 2.65 0.04 . 2 . . . . . . . . 5901 1 240 . 1 1 57 57 MET HG3 H 1 2.52 0.04 . 2 . . . . . . . . 5901 1 241 . 1 1 57 57 MET N N 15 114.9 0.2 . 1 . . . . . . . . 5901 1 242 . 1 1 60 60 ASN H H 1 8.42 0.04 . 1 . . . . . . . . 5901 1 243 . 1 1 60 60 ASN HA H 1 4.75 0.04 . 1 . . . . . . . . 5901 1 244 . 1 1 60 60 ASN HB2 H 1 2.83 0.04 . 1 . . . . . . . . 5901 1 245 . 1 1 60 60 ASN HB3 H 1 2.83 0.04 . 1 . . . . . . . . 5901 1 246 . 1 1 60 60 ASN HD21 H 1 7.57 0.04 . 2 . . . . . . . . 5901 1 247 . 1 1 60 60 ASN HD22 H 1 6.90 0.04 . 2 . . . . . . . . 5901 1 248 . 1 1 60 60 ASN N N 15 116.9 0.2 . 1 . . . . . . . . 5901 1 249 . 1 1 62 62 LEU H H 1 8.18 0.04 . 1 . . . . . . . . 5901 1 250 . 1 1 62 62 LEU HA H 1 4.41 0.04 . 1 . . . . . . . . 5901 1 251 . 1 1 62 62 LEU HB2 H 1 1.65 0.04 . 2 . . . . . . . . 5901 1 252 . 1 1 62 62 LEU HG H 1 1.65 0.04 . 1 . . . . . . . . 5901 1 253 . 1 1 62 62 LEU HD21 H 1 0.90 0.04 . 2 . . . . . . . . 5901 1 254 . 1 1 62 62 LEU HD22 H 1 0.90 0.04 . 2 . . . . . . . . 5901 1 255 . 1 1 62 62 LEU HD23 H 1 0.90 0.04 . 2 . . . . . . . . 5901 1 256 . 1 1 62 62 LEU N N 15 123.5 0.2 . 1 . . . . . . . . 5901 1 stop_ save_