data_6109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6109 _Entry.Title ; Chemical shifts of assigned proton resonances of BmKK4 at 303K and pH=3.66 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-22 _Entry.Accession_date 2004-02-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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. Wu . . . 6109 2 N. Zhang . . . 6109 3 X. Chen . . . 6109 4 C. Cao . . . 6109 5 Y. Wang . . . 6109 6 M. Li . . . 6109 7 G. Hu . . . 6109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6109 coupling_constants 1 6109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 176 6109 'coupling constants' 16 6109 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 6109 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6109 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12906891 _Citation.Full_citation . _Citation.Title 'BmKK4, a novel toxin from the venom of Asian scorpion Buthus martensi Karsch, inhibits potassium currents in rat hippocampal neurons in vitro' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue . _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 199 _Citation.Page_last 205 _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 Minghua Li . . . 6109 1 2 Naixia Zhang . . . 6109 1 3 Xiang Chen . . . 6109 1 4 G. Wu . . . 6109 1 5 Houming Wu . . . 6109 1 6 Guoyuan Hu . . . 6109 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'solution structure' 6109 1 NMR 6109 1 'Buthus martensii Karsch' 6109 1 'potassium channel blocker' 6109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BmK _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BmK _Assembly.Entry_ID 6109 _Assembly.ID 1 _Assembly.Name 'Scorpion toxin BmKK4' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 disulfide 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 6109 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 'Scorpion toxin BmKK4' 1 $BmKK4 . . . native . . . . . 6109 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 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 6109 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 6109 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 6109 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 . PDB 1S8K . . . . . . 6109 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Scorpion toxin BmKK4' system 6109 1 BmK abbreviation 6109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BmKK4 _Entity.Sf_category entity _Entity.Sf_framecode BmKK4 _Entity.Entry_ID 6109 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BmKK4 _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 ; XTQCQSVRDCQQYCLTPDRC SYGTCYCKTT ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1S8K . "Solution Structure Of Bmkk4, A Novel Potassium Channel Blocker From Scorpion Buthus Martensii Karsch, 25 Structures" . . . . . 96.67 31 100.00 100.00 3.55e-10 . . . . 6109 1 2 no EMBL CAC38038 . "K+ toxin-like peptide [Mesobuthus martensii]" . . . . . 96.67 55 100.00 100.00 2.46e-11 . . . . 6109 1 3 no GB AAK61821 . "toxin TXKs4 [Mesobuthus martensii]" . . . . . 96.67 55 100.00 100.00 2.46e-11 . . . . 6109 1 4 no GB AAV59462 . "k+ toxin-like peptide [Mesobuthus martensii]" . . . . . 96.67 55 100.00 100.00 2.48e-11 . . . . 6109 1 5 no SP Q95NJ8 . "RecName: Full=Potassium channel toxin alpha-KTx 17.1; AltName: Full=BmKK4; AltName: Full=Toxin Kk4; AltName: Full=Toxin TXKs4; " . . . . . 96.67 55 100.00 100.00 2.46e-11 . . . . 6109 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BmKK4 common 6109 1 BmKK4 abbreviation 6109 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 . PCA . 6109 1 2 . THR . 6109 1 3 . GLN . 6109 1 4 . CYS . 6109 1 5 . GLN . 6109 1 6 . SER . 6109 1 7 . VAL . 6109 1 8 . ARG . 6109 1 9 . ASP . 6109 1 10 . CYS . 6109 1 11 . GLN . 6109 1 12 . GLN . 6109 1 13 . TYR . 6109 1 14 . CYS . 6109 1 15 . LEU . 6109 1 16 . THR . 6109 1 17 . PRO . 6109 1 18 . ASP . 6109 1 19 . ARG . 6109 1 20 . CYS . 6109 1 21 . SER . 6109 1 22 . TYR . 6109 1 23 . GLY . 6109 1 24 . THR . 6109 1 25 . CYS . 6109 1 26 . TYR . 6109 1 27 . CYS . 6109 1 28 . LYS . 6109 1 29 . THR . 6109 1 30 . THR . 6109 1 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 6109 _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 $BmKK4 . 34649 . . 'Mesobuthus martensi' 'Chinese scorpion' . . Eukaryota Metazoa Mesobuthus martensi . . . . . . . . . . . . . . . . . . . . . 6109 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 6109 _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 $BmKK4 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6109 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 6109 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _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 GLU _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 Feb 3 15:36:13 2012 ; _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 O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 6109 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 6109 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 6109 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6109 PCA C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6109 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 6109 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 6109 PCA 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 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 6109 PCA '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6109 PCA 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 N . N . . N . . N 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 6109 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 6109 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 6109 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 6109 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 6109 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 6109 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 6109 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 6109 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 6109 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 6109 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 6109 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 6109 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 6109 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 6109 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 6109 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 6109 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6109 PCA 2 . SING N CD no N 2 . 6109 PCA 3 . SING N H no N 3 . 6109 PCA 4 . SING CA CB no N 4 . 6109 PCA 5 . SING CA C no N 5 . 6109 PCA 6 . SING CA HA no N 6 . 6109 PCA 7 . SING CB CG no N 7 . 6109 PCA 8 . SING CB HB2 no N 8 . 6109 PCA 9 . SING CB HB3 no N 9 . 6109 PCA 10 . SING CG CD no N 10 . 6109 PCA 11 . SING CG HG2 no N 11 . 6109 PCA 12 . SING CG HG3 no N 12 . 6109 PCA 13 . DOUB CD OE no N 13 . 6109 PCA 14 . DOUB C O no N 14 . 6109 PCA 15 . SING C OXT no N 15 . 6109 PCA 16 . SING OXT HXT no N 16 . 6109 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6109 _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 BmKK4 . . . 1 $BmKK4 . . 3.0 . . mM . . . . 6109 1 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 6109 _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 3.02 0.01 pH 6109 1 temperature 303 0.1 K 6109 1 pressure 1 . atm 6109 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 6109 _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 3.66 0.01 n/a 6109 2 temperature 303 0.1 K 6109 2 pressure 1 . atm 6109 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6109 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details 'Mike Carlisle, Dan Steele, Mike Miller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6109 1 processing 6109 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6109 _Software.ID 2 _Software.Name XEASY _Software.Version 1994 _Software.Details 'Tai-he Xia and Christian Bartel' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6109 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6109 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Peter Guntert, Christian Mumenthaler, Torsten Herrmann' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6109 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6109 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6109 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 6109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 6109 _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 Varian INOVA . 600 . . . 6109 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 6109 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6109 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6109 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6109 1 stop_ 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 6109 _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 H2O protons . . . . ppm 4.71 internal indirect . . . . . . . . . . 6109 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 6109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _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 . 6109 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 1 1 PCA H H 1 7.8 . . . . . . . . . . . 6109 1 2 . 1 1 1 1 PCA HA H 1 4.42 . . . . . . . . . . . 6109 1 3 . 1 1 1 1 PCA HB2 H 1 2.52 . . . . . . . . . . . 6109 1 4 . 1 1 1 1 PCA HB3 H 1 2.06 . . . . . . . . . . . 6109 1 5 . 1 1 1 1 PCA HG2 H 1 2.42 . . . . . . . . . . . 6109 1 6 . 1 1 2 2 THR H H 1 8.22 . . . . . . . . . . . 6109 1 7 . 1 1 2 2 THR HA H 1 4.36 . . . . . . . . . . . 6109 1 8 . 1 1 2 2 THR HG21 H 1 1.14 . . . . . . . . . . . 6109 1 9 . 1 1 2 2 THR HG22 H 1 1.14 . . . . . . . . . . . 6109 1 10 . 1 1 2 2 THR HG23 H 1 1.14 . . . . . . . . . . . 6109 1 11 . 1 1 2 2 THR HB H 1 4.22 . . . . . . . . . . . 6109 1 12 . 1 1 3 3 GLN H H 1 8.71 . . . . . . . . . . . 6109 1 13 . 1 1 3 3 GLN HA H 1 4.29 . . . . . . . . . . . 6109 1 14 . 1 1 3 3 GLN HB3 H 1 1.90 . . . . . . . . . . . 6109 1 15 . 1 1 3 3 GLN HG3 H 1 2.28 . . . . . . . . . . . 6109 1 16 . 1 1 3 3 GLN HE21 H 1 6.43 . . . . . . . . . . . 6109 1 17 . 1 1 3 3 GLN HE22 H 1 6.76 . . . . . . . . . . . 6109 1 18 . 1 1 3 3 GLN HG2 H 1 2.05 . . . . . . . . . . . 6109 1 19 . 1 1 3 3 GLN HB2 H 1 1.77 . . . . . . . . . . . 6109 1 20 . 1 1 4 4 CYS H H 1 7.52 . . . . . . . . . . . 6109 1 21 . 1 1 4 4 CYS HA H 1 4.87 . . . . . . . . . . . 6109 1 22 . 1 1 4 4 CYS HB3 H 1 3.41 . . . . . . . . . . . 6109 1 23 . 1 1 4 4 CYS HB2 H 1 2.88 . . . . . . . . . . . 6109 1 24 . 1 1 5 5 GLN H H 1 9.54 . . . . . . . . . . . 6109 1 25 . 1 1 5 5 GLN HA H 1 4.37 . . . . . . . . . . . 6109 1 26 . 1 1 5 5 GLN HB3 H 1 2.19 . . . . . . . . . . . 6109 1 27 . 1 1 5 5 GLN HG3 H 1 2.39 . . . . . . . . . . . 6109 1 28 . 1 1 5 5 GLN HG2 H 1 2.31 . . . . . . . . . . . 6109 1 29 . 1 1 5 5 GLN HB2 H 1 1.99 . . . . . . . . . . . 6109 1 30 . 1 1 6 6 SER H H 1 8.25 . . . . . . . . . . . 6109 1 31 . 1 1 6 6 SER HA H 1 4.75 . . . . . . . . . . . 6109 1 32 . 1 1 6 6 SER HB3 H 1 4.12 . . . . . . . . . . . 6109 1 33 . 1 1 6 6 SER HB2 H 1 3.86 . . . . . . . . . . . 6109 1 34 . 1 1 7 7 VAL H H 1 9.11 . . . . . . . . . . . 6109 1 35 . 1 1 7 7 VAL HA H 1 3.64 . . . . . . . . . . . 6109 1 36 . 1 1 7 7 VAL HG11 H 1 0.84 . . . . . . . . . . . 6109 1 37 . 1 1 7 7 VAL HG12 H 1 0.84 . . . . . . . . . . . 6109 1 38 . 1 1 7 7 VAL HG13 H 1 0.84 . . . . . . . . . . . 6109 1 39 . 1 1 7 7 VAL HG21 H 1 0.93 . . . . . . . . . . . 6109 1 40 . 1 1 7 7 VAL HG22 H 1 0.93 . . . . . . . . . . . 6109 1 41 . 1 1 7 7 VAL HG23 H 1 0.93 . . . . . . . . . . . 6109 1 42 . 1 1 7 7 VAL HB H 1 2.13 . . . . . . . . . . . 6109 1 43 . 1 1 8 8 ARG H H 1 7.88 . . . . . . . . . . . 6109 1 44 . 1 1 8 8 ARG HA H 1 4.12 . . . . . . . . . . . 6109 1 45 . 1 1 8 8 ARG HB2 H 1 1.8 . . . . . . . . . . . 6109 1 46 . 1 1 8 8 ARG HD2 H 1 3.18 . . . . . . . . . . . 6109 1 47 . 1 1 8 8 ARG HH11 H 1 7.18 . . . . . . . . . . . 6109 1 48 . 1 1 8 8 ARG HG2 H 1 1.65 . . . . . . . . . . . 6109 1 49 . 1 1 9 9 ASP H H 1 7.57 . . . . . . . . . . . 6109 1 50 . 1 1 9 9 ASP HA H 1 4.61 . . . . . . . . . . . 6109 1 51 . 1 1 9 9 ASP HB3 H 1 3.18 . . . . . . . . . . . 6109 1 52 . 1 1 9 9 ASP HB2 H 1 2.96 . . . . . . . . . . . 6109 1 53 . 1 1 10 10 CYS H H 1 7.88 . . . . . . . . . . . 6109 1 54 . 1 1 10 10 CYS HA H 1 4.98 . . . . . . . . . . . 6109 1 55 . 1 1 10 10 CYS HB3 H 1 3.22 . . . . . . . . . . . 6109 1 56 . 1 1 10 10 CYS HB2 H 1 3.08 . . . . . . . . . . . 6109 1 57 . 1 1 11 11 GLN H H 1 7.84 . . . . . . . . . . . 6109 1 58 . 1 1 11 11 GLN HA H 1 4.18 . . . . . . . . . . . 6109 1 59 . 1 1 11 11 GLN HB2 H 1 2.22 . . . . . . . . . . . 6109 1 60 . 1 1 11 11 GLN HG3 H 1 2.56 . . . . . . . . . . . 6109 1 61 . 1 1 11 11 GLN HG2 H 1 2.42 . . . . . . . . . . . 6109 1 62 . 1 1 12 12 GLN H H 1 7.73 . . . . . . . . . . . 6109 1 63 . 1 1 12 12 GLN HA H 1 4.12 . . . . . . . . . . . 6109 1 64 . 1 1 12 12 GLN HB3 H 1 1.81 . . . . . . . . . . . 6109 1 65 . 1 1 12 12 GLN HG3 H 1 1.98 . . . . . . . . . . . 6109 1 66 . 1 1 12 12 GLN HG2 H 1 1.83 . . . . . . . . . . . 6109 1 67 . 1 1 12 12 GLN HB2 H 1 1.65 . . . . . . . . . . . 6109 1 68 . 1 1 13 13 TYR H H 1 7.17 . . . . . . . . . . . 6109 1 69 . 1 1 13 13 TYR HA H 1 4.51 . . . . . . . . . . . 6109 1 70 . 1 1 13 13 TYR HB3 H 1 3.21 . . . . . . . . . . . 6109 1 71 . 1 1 13 13 TYR HD1 H 1 7.16 . . . . . . . . . . . 6109 1 72 . 1 1 13 13 TYR HD2 H 1 7.16 . . . . . . . . . . . 6109 1 73 . 1 1 13 13 TYR HE1 H 1 6.86 . . . . . . . . . . . 6109 1 74 . 1 1 13 13 TYR HE2 H 1 6.86 . . . . . . . . . . . 6109 1 75 . 1 1 13 13 TYR HB2 H 1 2.64 . . . . . . . . . . . 6109 1 76 . 1 1 14 14 CYS H H 1 7.56 . . . . . . . . . . . 6109 1 77 . 1 1 14 14 CYS HA H 1 4.98 . . . . . . . . . . . 6109 1 78 . 1 1 14 14 CYS HB3 H 1 2.87 . . . . . . . . . . . 6109 1 79 . 1 1 14 14 CYS HB2 H 1 2.31 . . . . . . . . . . . 6109 1 80 . 1 1 15 15 LEU H H 1 8.31 . . . . . . . . . . . 6109 1 81 . 1 1 15 15 LEU HA H 1 4.22 . . . . . . . . . . . 6109 1 82 . 1 1 15 15 LEU HB2 H 1 1.66 . . . . . . . . . . . 6109 1 83 . 1 1 15 15 LEU HD11 H 1 0.89 . . . . . . . . . . . 6109 1 84 . 1 1 15 15 LEU HD12 H 1 0.89 . . . . . . . . . . . 6109 1 85 . 1 1 15 15 LEU HD13 H 1 0.89 . . . . . . . . . . . 6109 1 86 . 1 1 15 15 LEU HD21 H 1 0.94 . . . . . . . . . . . 6109 1 87 . 1 1 15 15 LEU HD22 H 1 0.94 . . . . . . . . . . . 6109 1 88 . 1 1 15 15 LEU HD23 H 1 0.94 . . . . . . . . . . . 6109 1 89 . 1 1 15 15 LEU HG H 1 1.66 . . . . . . . . . . . 6109 1 90 . 1 1 16 16 THR H H 1 8.33 . . . . . . . . . . . 6109 1 91 . 1 1 16 16 THR HA H 1 4.66 . . . . . . . . . . . 6109 1 92 . 1 1 16 16 THR HG21 H 1 1.15 . . . . . . . . . . . 6109 1 93 . 1 1 16 16 THR HG22 H 1 1.15 . . . . . . . . . . . 6109 1 94 . 1 1 16 16 THR HG23 H 1 1.15 . . . . . . . . . . . 6109 1 95 . 1 1 16 16 THR HB H 1 4.01 . . . . . . . . . . . 6109 1 96 . 1 1 17 17 PRO HA H 1 4.38 . . . . . . . . . . . 6109 1 97 . 1 1 17 17 PRO HB3 H 1 1.79 . . . . . . . . . . . 6109 1 98 . 1 1 17 17 PRO HG3 H 1 2.05 . . . . . . . . . . . 6109 1 99 . 1 1 17 17 PRO HD3 H 1 3.53 . . . . . . . . . . . 6109 1 100 . 1 1 17 17 PRO HG2 H 1 1.60 . . . . . . . . . . . 6109 1 101 . 1 1 17 17 PRO HD2 H 1 3.80 . . . . . . . . . . . 6109 1 102 . 1 1 17 17 PRO HB2 H 1 1.74 . . . . . . . . . . . 6109 1 103 . 1 1 18 18 ASP H H 1 9.25 . . . . . . . . . . . 6109 1 104 . 1 1 18 18 ASP HA H 1 4.84 . . . . . . . . . . . 6109 1 105 . 1 1 18 18 ASP HB3 H 1 2.52 . . . . . . . . . . . 6109 1 106 . 1 1 18 18 ASP HB2 H 1 2.32 . . . . . . . . . . . 6109 1 107 . 1 1 19 19 ARG H H 1 7.88 . . . . . . . . . . . 6109 1 108 . 1 1 19 19 ARG HA H 1 4.53 . . . . . . . . . . . 6109 1 109 . 1 1 19 19 ARG HB3 H 1 1.60 . . . . . . . . . . . 6109 1 110 . 1 1 19 19 ARG HG3 H 1 1.56 . . . . . . . . . . . 6109 1 111 . 1 1 19 19 ARG HD2 H 1 2.93 . . . . . . . . . . . 6109 1 112 . 1 1 19 19 ARG HH11 H 1 6.72 . . . . . . . . . . . 6109 1 113 . 1 1 19 19 ARG HG2 H 1 1.26 . . . . . . . . . . . 6109 1 114 . 1 1 19 19 ARG HB2 H 1 1.80 . . . . . . . . . . . 6109 1 115 . 1 1 20 20 CYS H H 1 8.73 . . . . . . . . . . . 6109 1 116 . 1 1 20 20 CYS HA H 1 5.25 . . . . . . . . . . . 6109 1 117 . 1 1 20 20 CYS HB3 H 1 2.70 . . . . . . . . . . . 6109 1 118 . 1 1 20 20 CYS HB2 H 1 2.42 . . . . . . . . . . . 6109 1 119 . 1 1 21 21 SER H H 1 9.03 . . . . . . . . . . . 6109 1 120 . 1 1 21 21 SER HA H 1 4.68 . . . . . . . . . . . 6109 1 121 . 1 1 21 21 SER HB3 H 1 3.80 . . . . . . . . . . . 6109 1 122 . 1 1 21 21 SER HB2 H 1 3.48 . . . . . . . . . . . 6109 1 123 . 1 1 22 22 TYR H H 1 9.19 . . . . . . . . . . . 6109 1 124 . 1 1 22 22 TYR HA H 1 4.12 . . . . . . . . . . . 6109 1 125 . 1 1 22 22 TYR HB3 H 1 3.29 . . . . . . . . . . . 6109 1 126 . 1 1 22 22 TYR HD1 H 1 7.14 . . . . . . . . . . . 6109 1 127 . 1 1 22 22 TYR HD2 H 1 7.14 . . . . . . . . . . . 6109 1 128 . 1 1 22 22 TYR HE1 H 1 6.84 . . . . . . . . . . . 6109 1 129 . 1 1 22 22 TYR HE2 H 1 6.84 . . . . . . . . . . . 6109 1 130 . 1 1 22 22 TYR HB2 H 1 3.02 . . . . . . . . . . . 6109 1 131 . 1 1 23 23 GLY H H 1 8.09 . . . . . . . . . . . 6109 1 132 . 1 1 23 23 GLY HA3 H 1 4.21 . . . . . . . . . . . 6109 1 133 . 1 1 23 23 GLY HA2 H 1 4.21 . . . . . . . . . . . 6109 1 134 . 1 1 24 24 THR H H 1 7.84 . . . . . . . . . . . 6109 1 135 . 1 1 24 24 THR HA H 1 4.4 . . . . . . . . . . . 6109 1 136 . 1 1 24 24 THR HG21 H 1 0.81 . . . . . . . . . . . 6109 1 137 . 1 1 24 24 THR HG22 H 1 0.81 . . . . . . . . . . . 6109 1 138 . 1 1 24 24 THR HG23 H 1 0.81 . . . . . . . . . . . 6109 1 139 . 1 1 24 24 THR HB H 1 4.04 . . . . . . . . . . . 6109 1 140 . 1 1 25 25 CYS H H 1 8.43 . . . . . . . . . . . 6109 1 141 . 1 1 25 25 CYS HA H 1 4.88 . . . . . . . . . . . 6109 1 142 . 1 1 25 25 CYS HB2 H 1 2.59 . . . . . . . . . . . 6109 1 143 . 1 1 25 25 CYS HB3 H 1 2.59 . . . . . . . . . . . 6109 1 144 . 1 1 26 26 TYR H H 1 8.85 . . . . . . . . . . . 6109 1 145 . 1 1 26 26 TYR HA H 1 4.64 . . . . . . . . . . . 6109 1 146 . 1 1 26 26 TYR HB3 H 1 3.14 . . . . . . . . . . . 6109 1 147 . 1 1 26 26 TYR HD1 H 1 7.10 . . . . . . . . . . . 6109 1 148 . 1 1 26 26 TYR HD2 H 1 7.10 . . . . . . . . . . . 6109 1 149 . 1 1 26 26 TYR HE1 H 1 6.83 . . . . . . . . . . . 6109 1 150 . 1 1 26 26 TYR HE2 H 1 6.83 . . . . . . . . . . . 6109 1 151 . 1 1 26 26 TYR HB2 H 1 2.78 . . . . . . . . . . . 6109 1 152 . 1 1 27 27 CYS H H 1 9.47 . . . . . . . . . . . 6109 1 153 . 1 1 27 27 CYS HA H 1 4.89 . . . . . . . . . . . 6109 1 154 . 1 1 27 27 CYS HB3 H 1 3.62 . . . . . . . . . . . 6109 1 155 . 1 1 27 27 CYS HB2 H 1 2.75 . . . . . . . . . . . 6109 1 156 . 1 1 28 28 LYS H H 1 8.62 . . . . . . . . . . . 6109 1 157 . 1 1 28 28 LYS HA H 1 4.48 . . . . . . . . . . . 6109 1 158 . 1 1 28 28 LYS HB2 H 1 1.81 . . . . . . . . . . . 6109 1 159 . 1 1 28 28 LYS HD2 H 1 1.65 . . . . . . . . . . . 6109 1 160 . 1 1 28 28 LYS HE2 H 1 3.00 . . . . . . . . . . . 6109 1 161 . 1 1 28 28 LYS HZ1 H 1 7.55 . . . . . . . . . . . 6109 1 162 . 1 1 28 28 LYS HZ2 H 1 7.55 . . . . . . . . . . . 6109 1 163 . 1 1 28 28 LYS HZ3 H 1 7.55 . . . . . . . . . . . 6109 1 164 . 1 1 28 28 LYS HG2 H 1 1.36 . . . . . . . . . . . 6109 1 165 . 1 1 29 29 THR H H 1 8.46 . . . . . . . . . . . 6109 1 166 . 1 1 29 29 THR HA H 1 4.48 . . . . . . . . . . . 6109 1 167 . 1 1 29 29 THR HG21 H 1 1.21 . . . . . . . . . . . 6109 1 168 . 1 1 29 29 THR HG22 H 1 1.21 . . . . . . . . . . . 6109 1 169 . 1 1 29 29 THR HG23 H 1 1.21 . . . . . . . . . . . 6109 1 170 . 1 1 29 29 THR HB H 1 4.25 . . . . . . . . . . . 6109 1 171 . 1 1 30 30 THR H H 1 8.17 . . . . . . . . . . . 6109 1 172 . 1 1 30 30 THR HA H 1 4.35 . . . . . . . . . . . 6109 1 173 . 1 1 30 30 THR HG21 H 1 1.19 . . . . . . . . . . . 6109 1 174 . 1 1 30 30 THR HG22 H 1 1.19 . . . . . . . . . . . 6109 1 175 . 1 1 30 30 THR HG23 H 1 1.19 . . . . . . . . . . . 6109 1 176 . 1 1 30 30 THR HB H 1 4.24 . . . . . . . . . . . 6109 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_constants_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_constants_1 _Coupling_constant_list.Entry_ID 6109 _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 . 6109 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 5 5 GLN H H 1 . . 1 1 5 5 GLN HA H 1 . . 10.0 . . . . . . . . . . . . . 6109 1 2 3JHNHA . 1 1 7 7 VAL H H 1 . . 1 1 7 7 VAL HA H 1 . . . 3.0 . . . . . . . . . . . . 6109 1 3 3JHNHA . 1 1 8 8 ARG H H 1 . . 1 1 8 8 ARG HA H 1 . . . 4.0 . . . . . . . . . . . . 6109 1 4 3JHNHA . 1 1 11 11 GLN H H 1 . . 1 1 11 11 GLN HA H 1 . . . 4.0 . . . . . . . . . . . . 6109 1 5 3JHNHA . 1 1 12 12 GLN H H 1 . . 1 1 12 12 GLN HA H 1 . 4.5 . . . . . . . . . . . . . . 6109 1 6 3JHNHA . 1 1 13 13 TYR H H 1 . . 1 1 13 13 TYR HA H 1 . 5.5 . . . . . . . . . . . . . . 6109 1 7 3JHNHA . 1 1 15 15 LEU H H 1 . . 1 1 15 15 LEU HA H 1 . 5.0 . . . . . . . . . . . . . . 6109 1 8 3JHNHA . 1 1 16 16 THR H H 1 . . 1 1 16 16 THR HA H 1 . 10.0 . . . . . . . . . . . . . . 6109 1 9 3JHNHA . 1 1 18 18 ASP H H 1 . . 1 1 18 18 ASP HA H 1 . . 9.0 10.0 . . . . . . . . . . . . 6109 1 10 3JHNHA . 1 1 20 20 CYS H H 1 . . 1 1 20 20 CYS HA H 1 . 10.0 . . . . . . . . . . . . . . 6109 1 11 3JHNHA . 1 1 21 21 SER H H 1 . . 1 1 21 21 SER HA H 1 . . 9.0 10.0 . . . . . . . . . . . . 6109 1 12 3JHNHA . 1 1 24 24 THR H H 1 . . 1 1 24 24 THR HA H 1 . . 8.0 9.0 . . . . . . . . . . . . 6109 1 13 3JHNHA . 1 1 26 26 TYR H H 1 . . 1 1 26 26 TYR HA H 1 . 10.0 . . . . . . . . . . . . . . 6109 1 14 3JHNHA . 1 1 27 27 CYS H H 1 . . 1 1 27 27 CYS HA H 1 . . 8.0 9.0 . . . . . . . . . . . . 6109 1 15 3JHNHA . 1 1 29 29 THR H H 1 . . 1 1 29 29 THR HA H 1 . . 8.0 9.0 . . . . . . . . . . . . 6109 1 16 3JHNHA . 1 1 30 30 THR H H 1 . . 1 1 30 30 THR HA H 1 . . 8.0 9.0 . . . . . . . . . . . . 6109 1 stop_ save_