data_5851 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5851 _Entry.Title ; Solution Stucture of the Third Zinc Finger from BKLF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-26 _Entry.Accession_date 2003-06-26 _Entry.Last_release_date 2003-09-12 _Entry.Original_release_date 2003-09-12 _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 R. Simpson . J.Y. . 5851 2 E. Cram . D. . 5851 3 R. Czolij . . . 5851 4 J. Matthews . M. . 5851 5 M. Crossley . . . 5851 6 J. Mackay . P. . 5851 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5851 coupling_constants 1 5851 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 33 5851 '1H chemical shifts' 213 5851 'coupling constants' 28 5851 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-09-12 2003-06-26 original author . 5851 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1P7A 'BMRB Entry Tracking System' 5851 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5851 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22753809 _Citation.DOI . _Citation.PubMed_ID 12736264 _Citation.Full_citation . _Citation.Title ; CCHX Zinc Finger Derivatives Retain the Ability to Bind Zn(II) and Mediate Protein-DNA Interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 278 _Citation.Journal_issue 30 _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 28011 _Citation.Page_last 28018 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R. Simpson . J.Y. . 5851 1 2 E. Cram . D. . 5851 1 3 R. Czolij . . . 5851 1 4 J. Matthews . M. . 5851 1 5 M. Crossley . . . 5851 1 6 J. Mackay . P. . 5851 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CLASSICAL ZINC FINGER' 5851 1 KRUPPEL-LIKE 5851 1 'TRANSCRIPTION FACTOR' 5851 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Kruppel-like_factor_3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Kruppel-like_factor_3 _Assembly.Entry_ID 5851 _Assembly.ID 1 _Assembly.Name 'Kruppel-like factor 3' _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 5851 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 'Kruppel-like factor 3' 1 $Kruppel-like_factor_3 . . . native . . . . . 5851 1 2 'ZINC ION' 2 $ZN . . . native . . . . . 5851 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 14 14 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5851 1 2 coordination single . 1 . 1 CYS 17 17 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5851 1 3 coordination single . 1 . 1 HIS 30 30 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5851 1 4 coordination single . 1 . 1 HIS 34 34 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5851 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 1P7A . . . . . . 5851 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Kruppel-like factor 3' abbreviation 5851 1 'Kruppel-like factor 3' system 5851 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Kruppel-like_factor_3 _Entity.Sf_category entity _Entity.Sf_framecode Kruppel-like_factor_3 _Entity.Entry_ID 5851 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Kruppel-like factor 3' _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 ; GSTRGSTGIKPFQCPDCDRS FSRSDHLALHRKRHMLV ; _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 37 _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 1 yes PDB 1P7A . 'Solution Stucture Of The Third Zinc Finger From Bklf' . . . . . 100.00 37 100.00 100.00 2.49e-13 . . . . 5851 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Kruppel-like factor 3' abbreviation 5851 1 'Kruppel-like factor 3' common 5851 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 5851 1 2 . SER . 5851 1 3 . THR . 5851 1 4 . ARG . 5851 1 5 . GLY . 5851 1 6 . SER . 5851 1 7 . THR . 5851 1 8 . GLY . 5851 1 9 . ILE . 5851 1 10 . LYS . 5851 1 11 . PRO . 5851 1 12 . PHE . 5851 1 13 . GLN . 5851 1 14 . CYS . 5851 1 15 . PRO . 5851 1 16 . ASP . 5851 1 17 . CYS . 5851 1 18 . ASP . 5851 1 19 . ARG . 5851 1 20 . SER . 5851 1 21 . PHE . 5851 1 22 . SER . 5851 1 23 . ARG . 5851 1 24 . SER . 5851 1 25 . ASP . 5851 1 26 . HIS . 5851 1 27 . LEU . 5851 1 28 . ALA . 5851 1 29 . LEU . 5851 1 30 . HIS . 5851 1 31 . ARG . 5851 1 32 . LYS . 5851 1 33 . ARG . 5851 1 34 . HIS . 5851 1 35 . MET . 5851 1 36 . LEU . 5851 1 37 . VAL . 5851 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5851 1 . SER 2 2 5851 1 . THR 3 3 5851 1 . ARG 4 4 5851 1 . GLY 5 5 5851 1 . SER 6 6 5851 1 . THR 7 7 5851 1 . GLY 8 8 5851 1 . ILE 9 9 5851 1 . LYS 10 10 5851 1 . PRO 11 11 5851 1 . PHE 12 12 5851 1 . GLN 13 13 5851 1 . CYS 14 14 5851 1 . PRO 15 15 5851 1 . ASP 16 16 5851 1 . CYS 17 17 5851 1 . ASP 18 18 5851 1 . ARG 19 19 5851 1 . SER 20 20 5851 1 . PHE 21 21 5851 1 . SER 22 22 5851 1 . ARG 23 23 5851 1 . SER 24 24 5851 1 . ASP 25 25 5851 1 . HIS 26 26 5851 1 . LEU 27 27 5851 1 . ALA 28 28 5851 1 . LEU 29 29 5851 1 . HIS 30 30 5851 1 . ARG 31 31 5851 1 . LYS 32 32 5851 1 . ARG 33 33 5851 1 . HIS 34 34 5851 1 . MET 35 35 5851 1 . LEU 36 36 5851 1 . VAL 37 37 5851 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5851 _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 . 5851 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 5851 _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 $Kruppel-like_factor_3 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5851 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 5851 _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 $Kruppel-like_factor_3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5851 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 5851 _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 Fri Jun 10 14:23:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 5851 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5851 ZN [Zn++] SMILES CACTVS 3.341 5851 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5851 ZN [Zn+2] SMILES ACDLabs 10.04 5851 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5851 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5851 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 5851 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5851 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 . 5851 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5851 _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 'Kruppel-like factor 3' . . . 1 $Kruppel-like_factor_3 . . 3 . . mM . . . . 5851 1 2 TCEP . . . . . . . 4.5 . . mM . . . . 5851 1 3 ZnSO4 . . . . . . . 4.5 . . mM . . . . 5851 1 4 H2O . . . . . . . 90 . . % . . . . 5851 1 5 D2O . . . . . . . 10 . . % . . . . 5851 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5851 _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 'Kruppel-like factor 3' [U-15N] . . 1 $Kruppel-like_factor_3 . . 1 . . mM . . . . 5851 2 2 TCEP . . . . . . . 1.5 . . mM . . . . 5851 2 3 ZnSO4 . . . . . . . 1.5 . . mM . . . . 5851 2 4 H2O . . . . . . . 90 . . % . . . . 5851 2 5 D2O . . . . . . . 10 . . % . . . . 5851 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5851 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . n/a 5851 1 pressure 1 . atm 5851 1 temperature 280 . K 5851 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5851 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5851 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5851 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details . save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5851 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details 'Bartels et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5851 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5851 _Software.ID 4 _Software.Name ARIA _Software.Version 1.1.2 _Software.Details 'Linge et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5851 4 'structure solution' 5851 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5851 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5851 _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 Bruker DRX . 600 . . . 5851 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 5851 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5851 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5851 1 3 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5851 1 4 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5851 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 5851 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5851 _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 _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 5851 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5851 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5851 _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 TSP 'methyl protons' . . . . ppm 0.0 . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5851 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 . . . . . . 1 $entry_citation . . 1 $entry_citation 5851 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 5851 _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 . 5851 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 3 3 THR H H 1 8.521 0.0005 . . . . . . . . . . 5851 1 2 . 1 1 3 3 THR HA H 1 4.399 0.0005 . . . . . . . . . . 5851 1 3 . 1 1 3 3 THR HB H 1 4.259 0.001 . . . . . . . . . . 5851 1 4 . 1 1 3 3 THR HG21 H 1 1.225 0.005 . . . . . . . . . . 5851 1 5 . 1 1 3 3 THR HG22 H 1 1.225 0.005 . . . . . . . . . . 5851 1 6 . 1 1 3 3 THR HG23 H 1 1.225 0.005 . . . . . . . . . . 5851 1 7 . 1 1 3 3 THR N N 15 116.678 . . . . . . . . . . . 5851 1 8 . 1 1 4 4 ARG H H 1 8.618 0.003 . . . . . . . . . . 5851 1 9 . 1 1 4 4 ARG HA H 1 4.352 0.002 . . . . . . . . . . 5851 1 10 . 1 1 4 4 ARG HB2 H 1 1.882 0.006 . . . . . . . . . . 5851 1 11 . 1 1 4 4 ARG HB3 H 1 1.789 0.007 . . . . . . . . . . 5851 1 12 . 1 1 4 4 ARG HG2 H 1 1.665 0.006 . . . . . . . . . . 5851 1 13 . 1 1 4 4 ARG HD2 H 1 3.206 0.001 . . . . . . . . . . 5851 1 14 . 1 1 4 4 ARG HE H 1 7.241 0.003 . . . . . . . . . . 5851 1 15 . 1 1 4 4 ARG N N 15 124.043 . . . . . . . . . . . 5851 1 16 . 1 1 5 5 GLY H H 1 8.610 0.0005 . . . . . . . . . . 5851 1 17 . 1 1 5 5 GLY HA2 H 1 4.001 0.0005 . . . . . . . . . . 5851 1 18 . 1 1 5 5 GLY N N 15 110.56 . . . . . . . . . . . 5851 1 19 . 1 1 6 6 SER H H 1 8.416 0.0005 . . . . . . . . . . 5851 1 20 . 1 1 6 6 SER HA H 1 4.562 0.001 . . . . . . . . . . 5851 1 21 . 1 1 6 6 SER HB2 H 1 3.934 0.003 . . . . . . . . . . 5851 1 22 . 1 1 6 6 SER HB3 H 1 3.880 0.005 . . . . . . . . . . 5851 1 23 . 1 1 6 6 SER N N 15 115.604 . . . . . . . . . . . 5851 1 24 . 1 1 7 7 THR H H 1 8.375 0.0005 . . . . . . . . . . 5851 1 25 . 1 1 7 7 THR HA H 1 4.399 0.0005 . . . . . . . . . . 5851 1 26 . 1 1 7 7 THR HB H 1 4.285 0.006 . . . . . . . . . . 5851 1 27 . 1 1 7 7 THR HG21 H 1 1.222 0.004 . . . . . . . . . . 5851 1 28 . 1 1 7 7 THR HG22 H 1 1.222 0.004 . . . . . . . . . . 5851 1 29 . 1 1 7 7 THR HG23 H 1 1.222 0.004 . . . . . . . . . . 5851 1 30 . 1 1 7 7 THR N N 15 115.417 . . . . . . . . . . . 5851 1 31 . 1 1 8 8 GLY H H 1 8.481 0.003 . . . . . . . . . . 5851 1 32 . 1 1 8 8 GLY HA2 H 1 3.954 0.001 . . . . . . . . . . 5851 1 33 . 1 1 8 8 GLY N N 15 110.99 . . . . . . . . . . . 5851 1 34 . 1 1 9 9 ILE H H 1 8.071 0.001 . . . . . . . . . . 5851 1 35 . 1 1 9 9 ILE HA H 1 4.049 0.001 . . . . . . . . . . 5851 1 36 . 1 1 9 9 ILE HB H 1 1.785 0.005 . . . . . . . . . . 5851 1 37 . 1 1 9 9 ILE HG21 H 1 0.869 0.001 . . . . . . . . . . 5851 1 38 . 1 1 9 9 ILE HG22 H 1 0.869 0.001 . . . . . . . . . . 5851 1 39 . 1 1 9 9 ILE HG23 H 1 0.869 0.001 . . . . . . . . . . 5851 1 40 . 1 1 9 9 ILE HG12 H 1 1.430 0.001 . . . . . . . . . . 5851 1 41 . 1 1 9 9 ILE HG13 H 1 1.148 0.003 . . . . . . . . . . 5851 1 42 . 1 1 9 9 ILE HD11 H 1 0.843 0.002 . . . . . . . . . . 5851 1 43 . 1 1 9 9 ILE HD12 H 1 0.843 0.002 . . . . . . . . . . 5851 1 44 . 1 1 9 9 ILE HD13 H 1 0.843 0.002 . . . . . . . . . . 5851 1 45 . 1 1 9 9 ILE N N 15 120.179 . . . . . . . . . . . 5851 1 46 . 1 1 10 10 LYS H H 1 8.499 0.003 . . . . . . . . . . 5851 1 47 . 1 1 10 10 LYS HA H 1 4.493 0.002 . . . . . . . . . . 5851 1 48 . 1 1 10 10 LYS HB2 H 1 1.523 0.004 . . . . . . . . . . 5851 1 49 . 1 1 10 10 LYS HG2 H 1 1.345 0.007 . . . . . . . . . . 5851 1 50 . 1 1 10 10 LYS HG3 H 1 1.267 0.003 . . . . . . . . . . 5851 1 51 . 1 1 10 10 LYS HD2 H 1 1.611 0.007 . . . . . . . . . . 5851 1 52 . 1 1 10 10 LYS HD3 H 1 1.493 0.007 . . . . . . . . . . 5851 1 53 . 1 1 10 10 LYS HE2 H 1 2.927 0.001 . . . . . . . . . . 5851 1 54 . 1 1 10 10 LYS N N 15 126.898 . . . . . . . . . . . 5851 1 55 . 1 1 11 11 PRO HA H 1 4.233 0.003 . . . . . . . . . . 5851 1 56 . 1 1 11 11 PRO HB2 H 1 2.023 0.008 . . . . . . . . . . 5851 1 57 . 1 1 11 11 PRO HB3 H 1 1.269 0.002 . . . . . . . . . . 5851 1 58 . 1 1 11 11 PRO HG2 H 1 1.877 0.002 . . . . . . . . . . 5851 1 59 . 1 1 11 11 PRO HG3 H 1 1.797 0.003 . . . . . . . . . . 5851 1 60 . 1 1 11 11 PRO HD2 H 1 3.743 0.002 . . . . . . . . . . 5851 1 61 . 1 1 11 11 PRO HD3 H 1 3.660 0.007 . . . . . . . . . . 5851 1 62 . 1 1 12 12 PHE H H 1 8.231 0.002 . . . . . . . . . . 5851 1 63 . 1 1 12 12 PHE HA H 1 4.702 0.002 . . . . . . . . . . 5851 1 64 . 1 1 12 12 PHE HB2 H 1 3.023 0.004 . . . . . . . . . . 5851 1 65 . 1 1 12 12 PHE HD1 H 1 7.181 0.001 . . . . . . . . . . 5851 1 66 . 1 1 12 12 PHE HE1 H 1 7.414 0.0005 . . . . . . . . . . 5851 1 67 . 1 1 12 12 PHE N N 15 117.099 . . . . . . . . . . . 5851 1 68 . 1 1 13 13 GLN H H 1 8.665 0.004 . . . . . . . . . . 5851 1 69 . 1 1 13 13 GLN HA H 1 4.329 0.001 . . . . . . . . . . 5851 1 70 . 1 1 13 13 GLN HB2 H 1 2.051 0.008 . . . . . . . . . . 5851 1 71 . 1 1 13 13 GLN HG2 H 1 2.302 0.005 . . . . . . . . . . 5851 1 72 . 1 1 13 13 GLN HG3 H 1 2.178 0.001 . . . . . . . . . . 5851 1 73 . 1 1 13 13 GLN HE22 H 1 6.237 0.001 . . . . . . . . . . 5851 1 74 . 1 1 13 13 GLN N N 15 125.182 . . . . . . . . . . . 5851 1 75 . 1 1 14 14 CYS H H 1 8.998 0.002 . . . . . . . . . . 5851 1 76 . 1 1 14 14 CYS HA H 1 4.773 0.0005 . . . . . . . . . . 5851 1 77 . 1 1 14 14 CYS HB2 H 1 3.580 0.001 . . . . . . . . . . 5851 1 78 . 1 1 14 14 CYS HB3 H 1 2.803 0.008 . . . . . . . . . . 5851 1 79 . 1 1 14 14 CYS N N 15 131.135 . . . . . . . . . . . 5851 1 80 . 1 1 15 15 PRO HA H 1 4.656 0.001 . . . . . . . . . . 5851 1 81 . 1 1 15 15 PRO HB2 H 1 2.371 0.007 . . . . . . . . . . 5851 1 82 . 1 1 15 15 PRO HB3 H 1 2.030 0.006 . . . . . . . . . . 5851 1 83 . 1 1 15 15 PRO HG2 H 1 2.091 0.005 . . . . . . . . . . 5851 1 84 . 1 1 15 15 PRO HD2 H 1 4.296 0.008 . . . . . . . . . . 5851 1 85 . 1 1 15 15 PRO HD3 H 1 4.120 0.003 . . . . . . . . . . 5851 1 86 . 1 1 16 16 ASP H H 1 9.293 0.0005 . . . . . . . . . . 5851 1 87 . 1 1 16 16 ASP HA H 1 4.796 0.001 . . . . . . . . . . 5851 1 88 . 1 1 16 16 ASP HB2 H 1 2.084 0.0005 . . . . . . . . . . 5851 1 89 . 1 1 16 16 ASP HB3 H 1 1.459 0.006 . . . . . . . . . . 5851 1 90 . 1 1 16 16 ASP N N 15 119.961 . . . . . . . . . . . 5851 1 91 . 1 1 17 17 CYS H H 1 7.847 0.005 . . . . . . . . . . 5851 1 92 . 1 1 17 17 CYS HA H 1 4.913 0.0005 . . . . . . . . . . 5851 1 93 . 1 1 17 17 CYS HB2 H 1 3.349 0.003 . . . . . . . . . . 5851 1 94 . 1 1 17 17 CYS HB3 H 1 3.278 0.001 . . . . . . . . . . 5851 1 95 . 1 1 17 17 CYS N N 15 118.635 . . . . . . . . . . . 5851 1 96 . 1 1 18 18 ASP H H 1 8.238 0.003 . . . . . . . . . . 5851 1 97 . 1 1 18 18 ASP HA H 1 4.607 0.004 . . . . . . . . . . 5851 1 98 . 1 1 18 18 ASP HB2 H 1 2.845 0.006 . . . . . . . . . . 5851 1 99 . 1 1 18 18 ASP HB3 H 1 2.761 0.001 . . . . . . . . . . 5851 1 100 . 1 1 18 18 ASP N N 15 114.063 . . . . . . . . . . . 5851 1 101 . 1 1 19 19 ARG H H 1 8.731 0.002 . . . . . . . . . . 5851 1 102 . 1 1 19 19 ARG HA H 1 4.094 0.001 . . . . . . . . . . 5851 1 103 . 1 1 19 19 ARG HB2 H 1 1.357 0.002 . . . . . . . . . . 5851 1 104 . 1 1 19 19 ARG HB3 H 1 1.268 0.002 . . . . . . . . . . 5851 1 105 . 1 1 19 19 ARG HG2 H 1 1.735 0.002 . . . . . . . . . . 5851 1 106 . 1 1 19 19 ARG HG3 H 1 1.683 0.003 . . . . . . . . . . 5851 1 107 . 1 1 19 19 ARG HD2 H 1 3.134 0.002 . . . . . . . . . . 5851 1 108 . 1 1 19 19 ARG HD3 H 1 3.049 0.006 . . . . . . . . . . 5851 1 109 . 1 1 19 19 ARG HE H 1 7.205 0.005 . . . . . . . . . . 5851 1 110 . 1 1 19 19 ARG N N 15 122.987 . . . . . . . . . . . 5851 1 111 . 1 1 20 20 SER H H 1 7.722 0.003 . . . . . . . . . . 5851 1 112 . 1 1 20 20 SER HA H 1 5.147 0.0005 . . . . . . . . . . 5851 1 113 . 1 1 20 20 SER HB2 H 1 3.764 0.003 . . . . . . . . . . 5851 1 114 . 1 1 20 20 SER HB3 H 1 3.579 0.002 . . . . . . . . . . 5851 1 115 . 1 1 20 20 SER N N 15 112.426 . . . . . . . . . . . 5851 1 116 . 1 1 21 21 PHE H H 1 8.734 0.004 . . . . . . . . . . 5851 1 117 . 1 1 21 21 PHE HA H 1 4.938 0.003 . . . . . . . . . . 5851 1 118 . 1 1 21 21 PHE HB2 H 1 3.674 0.001 . . . . . . . . . . 5851 1 119 . 1 1 21 21 PHE HB3 H 1 2.784 0.005 . . . . . . . . . . 5851 1 120 . 1 1 21 21 PHE HD1 H 1 7.412 0.003 . . . . . . . . . . 5851 1 121 . 1 1 21 21 PHE HE1 H 1 6.895 0.004 . . . . . . . . . . 5851 1 122 . 1 1 21 21 PHE HZ H 1 6.320 0.003 . . . . . . . . . . 5851 1 123 . 1 1 21 21 PHE N N 15 116.305 . . . . . . . . . . . 5851 1 124 . 1 1 22 22 SER H H 1 9.830 0.002 . . . . . . . . . . 5851 1 125 . 1 1 22 22 SER HA H 1 4.703 0.001 . . . . . . . . . . 5851 1 126 . 1 1 22 22 SER HB2 H 1 4.183 0.0005 . . . . . . . . . . 5851 1 127 . 1 1 22 22 SER HB3 H 1 4.088 0.004 . . . . . . . . . . 5851 1 128 . 1 1 22 22 SER N N 15 116.168 . . . . . . . . . . . 5851 1 129 . 1 1 23 23 ARG H H 1 7.535 0.004 . . . . . . . . . . 5851 1 130 . 1 1 23 23 ARG HA H 1 4.655 0.001 . . . . . . . . . . 5851 1 131 . 1 1 23 23 ARG HB2 H 1 1.440 0.008 . . . . . . . . . . 5851 1 132 . 1 1 23 23 ARG HB3 H 1 1.164 0.009 . . . . . . . . . . 5851 1 133 . 1 1 23 23 ARG HG2 H 1 2.064 0.004 . . . . . . . . . . 5851 1 134 . 1 1 23 23 ARG HG3 H 1 1.615 0.002 . . . . . . . . . . 5851 1 135 . 1 1 23 23 ARG HD2 H 1 3.182 0.001 . . . . . . . . . . 5851 1 136 . 1 1 23 23 ARG HD3 H 1 2.669 0.003 . . . . . . . . . . 5851 1 137 . 1 1 23 23 ARG HE H 1 8.097 0.003 . . . . . . . . . . 5851 1 138 . 1 1 23 23 ARG N N 15 117.652 . . . . . . . . . . . 5851 1 139 . 1 1 24 24 SER H H 1 8.674 0.002 . . . . . . . . . . 5851 1 140 . 1 1 24 24 SER HA H 1 3.109 0.005 . . . . . . . . . . 5851 1 141 . 1 1 24 24 SER HB2 H 1 3.443 0.005 . . . . . . . . . . 5851 1 142 . 1 1 24 24 SER HB3 H 1 3.154 0.005 . . . . . . . . . . 5851 1 143 . 1 1 24 24 SER N N 15 119.291 . . . . . . . . . . . 5851 1 144 . 1 1 25 25 ASP H H 1 8.895 0.0005 . . . . . . . . . . 5851 1 145 . 1 1 25 25 ASP HA H 1 4.329 0.0005 . . . . . . . . . . 5851 1 146 . 1 1 25 25 ASP HB2 H 1 2.761 0.001 . . . . . . . . . . 5851 1 147 . 1 1 25 25 ASP HB3 H 1 2.643 0.009 . . . . . . . . . . 5851 1 148 . 1 1 25 25 ASP N N 15 122.123 . . . . . . . . . . . 5851 1 149 . 1 1 26 26 HIS H H 1 7.424 0.008 . . . . . . . . . . 5851 1 150 . 1 1 26 26 HIS HA H 1 4.403 0.008 . . . . . . . . . . 5851 1 151 . 1 1 26 26 HIS HB2 H 1 3.392 0.003 . . . . . . . . . . 5851 1 152 . 1 1 26 26 HIS HB3 H 1 3.262 0.009 . . . . . . . . . . 5851 1 153 . 1 1 26 26 HIS HD2 H 1 7.047 0.003 . . . . . . . . . . 5851 1 154 . 1 1 26 26 HIS N N 15 121.389 . . . . . . . . . . . 5851 1 155 . 1 1 27 27 LEU H H 1 7.199 0.008 . . . . . . . . . . 5851 1 156 . 1 1 27 27 LEU HA H 1 3.323 0.002 . . . . . . . . . . 5851 1 157 . 1 1 27 27 LEU HB2 H 1 1.944 0.002 . . . . . . . . . . 5851 1 158 . 1 1 27 27 LEU HB3 H 1 1.383 0.002 . . . . . . . . . . 5851 1 159 . 1 1 27 27 LEU HG H 1 1.613 0.004 . . . . . . . . . . 5851 1 160 . 1 1 27 27 LEU HD11 H 1 1.150 0.003 . . . . . . . . . . 5851 1 161 . 1 1 27 27 LEU HD12 H 1 1.150 0.003 . . . . . . . . . . 5851 1 162 . 1 1 27 27 LEU HD13 H 1 1.150 0.003 . . . . . . . . . . 5851 1 163 . 1 1 27 27 LEU HD21 H 1 1.075 0.005 . . . . . . . . . . 5851 1 164 . 1 1 27 27 LEU HD22 H 1 1.075 0.005 . . . . . . . . . . 5851 1 165 . 1 1 27 27 LEU HD23 H 1 1.075 0.005 . . . . . . . . . . 5851 1 166 . 1 1 27 27 LEU N N 15 120.406 . . . . . . . . . . . 5851 1 167 . 1 1 28 28 ALA H H 1 7.994 0.002 . . . . . . . . . . 5851 1 168 . 1 1 28 28 ALA HA H 1 3.955 0.001 . . . . . . . . . . 5851 1 169 . 1 1 28 28 ALA HB1 H 1 1.433 0.006 . . . . . . . . . . 5851 1 170 . 1 1 28 28 ALA HB2 H 1 1.433 0.006 . . . . . . . . . . 5851 1 171 . 1 1 28 28 ALA HB3 H 1 1.433 0.006 . . . . . . . . . . 5851 1 172 . 1 1 28 28 ALA N N 15 121.2 . . . . . . . . . . . 5851 1 173 . 1 1 29 29 LEU H H 1 7.493 0.004 . . . . . . . . . . 5851 1 174 . 1 1 29 29 LEU HA H 1 4.048 0.0005 . . . . . . . . . . 5851 1 175 . 1 1 29 29 LEU HB2 H 1 1.687 0.005 . . . . . . . . . . 5851 1 176 . 1 1 29 29 LEU HG H 1 1.603 0.010 . . . . . . . . . . 5851 1 177 . 1 1 29 29 LEU HD11 H 1 0.868 0.001 . . . . . . . . . . 5851 1 178 . 1 1 29 29 LEU HD12 H 1 0.868 0.001 . . . . . . . . . . 5851 1 179 . 1 1 29 29 LEU HD13 H 1 0.868 0.001 . . . . . . . . . . 5851 1 180 . 1 1 29 29 LEU N N 15 117.328 . . . . . . . . . . . 5851 1 181 . 1 1 30 30 HIS H H 1 7.503 0.003 . . . . . . . . . . 5851 1 182 . 1 1 30 30 HIS HA H 1 4.190 0.003 . . . . . . . . . . 5851 1 183 . 1 1 30 30 HIS HB2 H 1 3.139 0.007 . . . . . . . . . . 5851 1 184 . 1 1 30 30 HIS HB3 H 1 2.923 0.004 . . . . . . . . . . 5851 1 185 . 1 1 30 30 HIS N N 15 119.121 . . . . . . . . . . . 5851 1 186 . 1 1 31 31 ARG H H 1 8.585 0.0005 . . . . . . . . . . 5851 1 187 . 1 1 31 31 ARG HA H 1 3.767 0.0005 . . . . . . . . . . 5851 1 188 . 1 1 31 31 ARG HB2 H 1 2.153 0.002 . . . . . . . . . . 5851 1 189 . 1 1 31 31 ARG HB3 H 1 1.873 0.002 . . . . . . . . . . 5851 1 190 . 1 1 31 31 ARG HG2 H 1 2.319 0.003 . . . . . . . . . . 5851 1 191 . 1 1 31 31 ARG HG3 H 1 2.250 0.003 . . . . . . . . . . 5851 1 192 . 1 1 31 31 ARG HD2 H 1 3.302 0.003 . . . . . . . . . . 5851 1 193 . 1 1 31 31 ARG HE H 1 8.033 0.004 . . . . . . . . . . 5851 1 194 . 1 1 31 31 ARG N N 15 116.211 . . . . . . . . . . . 5851 1 195 . 1 1 32 32 LYS H H 1 7.295 0.005 . . . . . . . . . . 5851 1 196 . 1 1 32 32 LYS HA H 1 4.055 0.005 . . . . . . . . . . 5851 1 197 . 1 1 32 32 LYS HB2 H 1 1.897 0.003 . . . . . . . . . . 5851 1 198 . 1 1 32 32 LYS HG2 H 1 1.513 0.007 . . . . . . . . . . 5851 1 199 . 1 1 32 32 LYS HD2 H 1 1.708 0.010 . . . . . . . . . . 5851 1 200 . 1 1 32 32 LYS HE2 H 1 2.975 0.004 . . . . . . . . . . 5851 1 201 . 1 1 32 32 LYS HZ1 H 1 7.648 0.004 . . . . . . . . . . 5851 1 202 . 1 1 32 32 LYS HZ2 H 1 7.648 0.004 . . . . . . . . . . 5851 1 203 . 1 1 32 32 LYS HZ3 H 1 7.648 0.004 . . . . . . . . . . 5851 1 204 . 1 1 32 32 LYS N N 15 118.08 . . . . . . . . . . . 5851 1 205 . 1 1 33 33 ARG H H 1 7.753 0.003 . . . . . . . . . . 5851 1 206 . 1 1 33 33 ARG HA H 1 4.069 0.002 . . . . . . . . . . 5851 1 207 . 1 1 33 33 ARG HB2 H 1 1.501 0.005 . . . . . . . . . . 5851 1 208 . 1 1 33 33 ARG HB3 H 1 1.431 0.004 . . . . . . . . . . 5851 1 209 . 1 1 33 33 ARG HG2 H 1 1.570 0.003 . . . . . . . . . . 5851 1 210 . 1 1 33 33 ARG HD2 H 1 3.089 0.001 . . . . . . . . . . 5851 1 211 . 1 1 33 33 ARG HE H 1 7.281 0.003 . . . . . . . . . . 5851 1 212 . 1 1 33 33 ARG N N 15 116.17 . . . . . . . . . . . 5851 1 213 . 1 1 34 34 HIS H H 1 7.399 0.007 . . . . . . . . . . 5851 1 214 . 1 1 34 34 HIS HA H 1 4.702 0.003 . . . . . . . . . . 5851 1 215 . 1 1 34 34 HIS HB2 H 1 3.279 0.005 . . . . . . . . . . 5851 1 216 . 1 1 34 34 HIS HB3 H 1 3.184 0.004 . . . . . . . . . . 5851 1 217 . 1 1 34 34 HIS HD2 H 1 6.761 0.001 . . . . . . . . . . 5851 1 218 . 1 1 34 34 HIS N N 15 115.916 . . . . . . . . . . . 5851 1 219 . 1 1 35 35 MET H H 1 7.650 0.0005 . . . . . . . . . . 5851 1 220 . 1 1 35 35 MET HA H 1 4.492 0.001 . . . . . . . . . . 5851 1 221 . 1 1 35 35 MET HB2 H 1 2.181 0.004 . . . . . . . . . . 5851 1 222 . 1 1 35 35 MET HB3 H 1 2.056 0.004 . . . . . . . . . . 5851 1 223 . 1 1 35 35 MET HG2 H 1 2.656 0.007 . . . . . . . . . . 5851 1 224 . 1 1 35 35 MET HG3 H 1 2.577 0.003 . . . . . . . . . . 5851 1 225 . 1 1 35 35 MET N N 15 118.751 . . . . . . . . . . . 5851 1 226 . 1 1 36 36 LEU H H 1 8.241 0.001 . . . . . . . . . . 5851 1 227 . 1 1 36 36 LEU HA H 1 4.426 0.007 . . . . . . . . . . 5851 1 228 . 1 1 36 36 LEU HB2 H 1 1.687 0.001 . . . . . . . . . . 5851 1 229 . 1 1 36 36 LEU HG H 1 1.653 0.002 . . . . . . . . . . 5851 1 230 . 1 1 36 36 LEU HD11 H 1 0.943 0.004 . . . . . . . . . . 5851 1 231 . 1 1 36 36 LEU HD12 H 1 0.943 0.004 . . . . . . . . . . 5851 1 232 . 1 1 36 36 LEU HD13 H 1 0.943 0.004 . . . . . . . . . . 5851 1 233 . 1 1 36 36 LEU HD21 H 1 0.887 0.004 . . . . . . . . . . 5851 1 234 . 1 1 36 36 LEU HD22 H 1 0.887 0.004 . . . . . . . . . . 5851 1 235 . 1 1 36 36 LEU HD23 H 1 0.887 0.004 . . . . . . . . . . 5851 1 236 . 1 1 36 36 LEU N N 15 123.515 . . . . . . . . . . . 5851 1 237 . 1 1 37 37 VAL H H 1 7.761 0.002 . . . . . . . . . . 5851 1 238 . 1 1 37 37 VAL HA H 1 4.071 0.0005 . . . . . . . . . . 5851 1 239 . 1 1 37 37 VAL HB H 1 2.102 0.006 . . . . . . . . . . 5851 1 240 . 1 1 37 37 VAL HG11 H 1 0.920 0.004 . . . . . . . . . . 5851 1 241 . 1 1 37 37 VAL HG12 H 1 0.920 0.004 . . . . . . . . . . 5851 1 242 . 1 1 37 37 VAL HG13 H 1 0.920 0.004 . . . . . . . . . . 5851 1 243 . 1 1 37 37 VAL HG21 H 1 0.893 0.001 . . . . . . . . . . 5851 1 244 . 1 1 37 37 VAL HG22 H 1 0.893 0.001 . . . . . . . . . . 5851 1 245 . 1 1 37 37 VAL HG23 H 1 0.893 0.001 . . . . . . . . . . 5851 1 246 . 1 1 37 37 VAL N N 15 124.515 . . . . . . . . . . . 5851 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5851 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5851 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 ARG H . . . . 1 1 4 4 ARG HA . . . 6.75 . . . . . . . . . . . . . . 5851 1 2 3JHNHA . 1 1 6 6 SER H . . . . 1 1 6 6 SER HA . . . 7.03 . . . . . . . . . . . . . . 5851 1 3 3JHNHA . 1 1 7 7 THR H . . . . 1 1 7 7 THR HA . . . 7.96 . . . . . . . . . . . . . . 5851 1 4 3JHNHA . 1 1 9 9 ILE H . . . . 1 1 9 9 ILE HA . . . 7.22 . . . . . . . . . . . . . . 5851 1 5 3JHNHA . 1 1 10 10 LYS H . . . . 1 1 10 10 LYS HA . . . 8.08 . . . . . . . . . . . . . . 5851 1 6 3JHNHA . 1 1 12 12 PHE H . . . . 1 1 12 12 PHE HA . . . 9.02 . . . . . . . . . . . . . . 5851 1 7 3JHNHA . 1 1 13 13 GLN H . . . . 1 1 13 13 GLN HA . . . 7.66 . . . . . . . . . . . . . . 5851 1 8 3JHNHA . 1 1 14 14 CYS H . . . . 1 1 14 14 CYS HA . . . 4.43 . . . . . . . . . . . . . . 5851 1 9 3JHNHA . 1 1 16 16 ASP H . . . . 1 1 16 16 ASP HA . . . 9.49 . . . . . . . . . . . . . . 5851 1 10 3JHNHA . 1 1 18 18 ASP H . . . . 1 1 18 18 ASP HA . . . 6.44 . . . . . . . . . . . . . . 5851 1 11 3JHNHA . 1 1 19 19 ARG H . . . . 1 1 19 19 ARG HA . . . 5.50 . . . . . . . . . . . . . . 5851 1 12 3JHNHA . 1 1 20 20 SER H . . . . 1 1 20 20 SER HA . . . 9.29 . . . . . . . . . . . . . . 5851 1 13 3JHNHA . 1 1 21 21 PHE H . . . . 1 1 21 21 PHE HA . . . 10.05 . . . . . . . . . . . . . . 5851 1 14 3JHNHA . 1 1 22 22 SER H . . . . 1 1 22 22 SER HA . . . 6.65 . . . . . . . . . . . . . . 5851 1 15 3JHNHA . 1 1 23 23 ARG H . . . . 1 1 23 23 ARG HA . . . 9.19 . . . . . . . . . . . . . . 5851 1 16 3JHNHA . 1 1 24 24 SER H . . . . 1 1 24 24 SER HA . . . 2.36 . . . . . . . . . . . . . . 5851 1 17 3JHNHA . 1 1 25 25 ASP H . . . . 1 1 25 25 ASP HA . . . 4.61 . . . . . . . . . . . . . . 5851 1 18 3JHNHA . 1 1 26 26 HIS H . . . . 1 1 26 26 HIS HA . . . 5.34 . . . . . . . . . . . . . . 5851 1 19 3JHNHA . 1 1 27 27 LEU H . . . . 1 1 27 27 LEU HA . . . 4.56 . . . . . . . . . . . . . . 5851 1 20 3JHNHA . 1 1 28 28 ALA H . . . . 1 1 28 28 ALA HA . . . 1.83 . . . . . . . . . . . . . . 5851 1 21 3JHNHA . 1 1 29 29 LEU H . . . . 1 1 29 29 LEU HA . . . 4.28 . . . . . . . . . . . . . . 5851 1 22 3JHNHA . 1 1 30 30 HIS H . . . . 1 1 30 30 HIS HA . . . 3.70 . . . . . . . . . . . . . . 5851 1 23 3JHNHA . 1 1 32 32 LYS H . . . . 1 1 32 32 LYS HA . . . 3.82 . . . . . . . . . . . . . . 5851 1 24 3JHNHA . 1 1 33 33 ARG H . . . . 1 1 33 33 ARG HA . . . 5.65 . . . . . . . . . . . . . . 5851 1 25 3JHNHA . 1 1 34 34 HIS H . . . . 1 1 34 34 HIS HA . . . 8.11 . . . . . . . . . . . . . . 5851 1 26 3JHNHA . 1 1 35 35 MET H . . . . 1 1 35 35 MET HA . . . 7.98 . . . . . . . . . . . . . . 5851 1 27 3JHNHA . 1 1 36 36 LEU H . . . . 1 1 36 36 LEU HA . . . 7.28 . . . . . . . . . . . . . . 5851 1 28 3JHNHA . 1 1 37 37 VAL H . . . . 1 1 37 37 VAL HA . . . 9.07 . . . . . . . . . . . . . . 5851 1 stop_ save_