data_18146 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18146 _Entry.Title ; Insight into the antimicrobial activities based on the Structure-activity relationships of coprisin isolated from the Dung Beetle, Copris tripartitus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-16 _Entry.Accession_date 2011-12-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yangmee Kim . . . 18146 2 Jin-Kyoung Kim . . . 18146 3 Eunjung Lee . . . 18146 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18146 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antimicrobial peptide' . 18146 coprisin . 18146 'defensin-like peptide' . 18146 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18146 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 271 18146 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-13 2011-12-16 update BMRB 'update entry citation' 18146 1 . . 2012-11-15 2011-12-16 original author 'original release' 18146 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LN4 'BMRB Entry Tracking System' 18146 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18146 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23137439 _Citation.Full_citation . _Citation.Title 'Insight into the antimicrobial activities of coprisin isolated from the dung beetle, Copris tripartitus, revealed by structure-activity relationships.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1828 _Citation.Journal_issue 2 _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 271 _Citation.Page_last 283 _Citation.Year 2013 _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 Eunjung Lee . . . 18146 1 2 Jin-Kyoung Kim . . . 18146 1 3 Soyoung Shin . . . 18146 1 4 Ki-Woong Jeong . . . 18146 1 5 Areum Shin . . . 18146 1 6 Juneyoung Lee . . . 18146 1 7 'Dong Gun' Lee . . . 18146 1 8 Jae-Sam Hwang . . . 18146 1 9 Yangmee Kim . . . 18146 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18146 _Assembly.ID 1 _Assembly.Name coprisin _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 coprisin 1 $entity A . yes native no no . . . 18146 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 coprisin 1 CYS 3 3 SG . 1 coprisin 1 CYS 34 34 SG . . . . . . . . . . 18146 1 2 disulfide single . 1 coprisin 1 CYS 20 20 SG . 1 coprisin 1 CYS 39 39 SG . . . . . . . . . . 18146 1 3 disulfide single . 1 coprisin 1 CYS 24 24 SG . 1 coprisin 1 CYS 41 41 SG . . . . . . . . . . 18146 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18146 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VTCDVLSFEAKGIAVNHSAC ALHCIALRKKGGSCQNGVCV CRNX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4482.301 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2LN4 . "Insight Into The Antimicrobial Activities Based On The Structure- Activity Relationships Of Coprisin Isolated From The Dung Bee" . . . . . 97.73 44 100.00 100.00 5.92e-21 . . . . 18146 1 no GB ABP97087 . "coprisin [Copris tripartitus]" . . . . . 97.73 80 100.00 100.00 2.49e-21 . . . . 18146 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 . VAL . 18146 1 2 . THR . 18146 1 3 . CYS . 18146 1 4 . ASP . 18146 1 5 . VAL . 18146 1 6 . LEU . 18146 1 7 . SER . 18146 1 8 . PHE . 18146 1 9 . GLU . 18146 1 10 . ALA . 18146 1 11 . LYS . 18146 1 12 . GLY . 18146 1 13 . ILE . 18146 1 14 . ALA . 18146 1 15 . VAL . 18146 1 16 . ASN . 18146 1 17 . HIS . 18146 1 18 . SER . 18146 1 19 . ALA . 18146 1 20 . CYS . 18146 1 21 . ALA . 18146 1 22 . LEU . 18146 1 23 . HIS . 18146 1 24 . CYS . 18146 1 25 . ILE . 18146 1 26 . ALA . 18146 1 27 . LEU . 18146 1 28 . ARG . 18146 1 29 . LYS . 18146 1 30 . LYS . 18146 1 31 . GLY . 18146 1 32 . GLY . 18146 1 33 . SER . 18146 1 34 . CYS . 18146 1 35 . GLN . 18146 1 36 . ASN . 18146 1 37 . GLY . 18146 1 38 . VAL . 18146 1 39 . CYS . 18146 1 40 . VAL . 18146 1 41 . CYS . 18146 1 42 . ARG . 18146 1 43 . ASN . 18146 1 44 . NH2 . 18146 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 . VAL 1 1 18146 1 . THR 2 2 18146 1 . CYS 3 3 18146 1 . ASP 4 4 18146 1 . VAL 5 5 18146 1 . LEU 6 6 18146 1 . SER 7 7 18146 1 . PHE 8 8 18146 1 . GLU 9 9 18146 1 . ALA 10 10 18146 1 . LYS 11 11 18146 1 . GLY 12 12 18146 1 . ILE 13 13 18146 1 . ALA 14 14 18146 1 . VAL 15 15 18146 1 . ASN 16 16 18146 1 . HIS 17 17 18146 1 . SER 18 18 18146 1 . ALA 19 19 18146 1 . CYS 20 20 18146 1 . ALA 21 21 18146 1 . LEU 22 22 18146 1 . HIS 23 23 18146 1 . CYS 24 24 18146 1 . ILE 25 25 18146 1 . ALA 26 26 18146 1 . LEU 27 27 18146 1 . ARG 28 28 18146 1 . LYS 29 29 18146 1 . LYS 30 30 18146 1 . GLY 31 31 18146 1 . GLY 32 32 18146 1 . SER 33 33 18146 1 . CYS 34 34 18146 1 . GLN 35 35 18146 1 . ASN 36 36 18146 1 . GLY 37 37 18146 1 . VAL 38 38 18146 1 . CYS 39 39 18146 1 . VAL 40 40 18146 1 . CYS 41 41 18146 1 . ARG 42 42 18146 1 . ASN 43 43 18146 1 . NH2 44 44 18146 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 18146 _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 $entity . 438892 organism . 'Copris tripartitus' Beetle . . Eukaryota Metazoa Copris tripartitus . . . . . . . . . . . . . . . . . . . . . 18146 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 18146 _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 $entity . 'chemical synthesis' 'synthetic peptide' . . . . . . . . . . . . . . . . . . . . . 'synthetic peptide' . . . . . . 18146 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 18146 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 18146 NH2 N SMILES ACDLabs 10.04 18146 NH2 [NH2] SMILES CACTVS 3.341 18146 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 18146 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 18146 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18146 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 18146 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 18146 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18146 NH2 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 18146 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 18146 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 18146 NH2 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 HN1 no N 1 . 18146 NH2 2 . SING N HN2 no N 2 . 18146 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18146 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 18146 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18146 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18146 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 18146 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 18146 1 pH 4.3 . pH 18146 1 temperature 298 . K 18146 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18146 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18146 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18146 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18146 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18146 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 18146 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 18146 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18146 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18146 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18146 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18146 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 18146 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18146 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 18146 1 2 '2D 1H-1H TOCSY' . . . 18146 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 VAL HA H 1 3.895 0.002 . 1 . . . A 1 VAL HA . 18146 1 2 . 1 1 1 1 VAL HB H 1 2.097 0.007 . 1 . . . A 1 VAL HB . 18146 1 3 . 1 1 1 1 VAL HG11 H 1 0.872 0.008 . 2 . . . A 1 VAL HG11 . 18146 1 4 . 1 1 1 1 VAL HG12 H 1 0.872 0.008 . 2 . . . A 1 VAL HG12 . 18146 1 5 . 1 1 1 1 VAL HG13 H 1 0.872 0.008 . 2 . . . A 1 VAL HG13 . 18146 1 6 . 1 1 2 2 THR HA H 1 4.435 0.001 . 1 . . . A 2 THR HA . 18146 1 7 . 1 1 2 2 THR HB H 1 4.249 0.006 . 1 . . . A 2 THR HB . 18146 1 8 . 1 1 2 2 THR HG21 H 1 1.256 0.003 . 1 . . . A 2 THR HG21 . 18146 1 9 . 1 1 2 2 THR HG22 H 1 1.256 0.003 . 1 . . . A 2 THR HG22 . 18146 1 10 . 1 1 2 2 THR HG23 H 1 1.256 0.003 . 1 . . . A 2 THR HG23 . 18146 1 11 . 1 1 3 3 CYS H H 1 8.413 0.011 . 1 . . . A 3 CYS H . 18146 1 12 . 1 1 3 3 CYS HA H 1 4.564 0.006 . 1 . . . A 3 CYS HA . 18146 1 13 . 1 1 3 3 CYS HB2 H 1 3.039 0.006 . 2 . . . A 3 CYS HB2 . 18146 1 14 . 1 1 3 3 CYS HB3 H 1 2.937 0.001 . 2 . . . A 3 CYS HB3 . 18146 1 15 . 1 1 4 4 ASP H H 1 8.447 0.010 . 1 . . . A 4 ASP H . 18146 1 16 . 1 1 4 4 ASP HA H 1 4.567 0.002 . 1 . . . A 4 ASP HA . 18146 1 17 . 1 1 4 4 ASP HB2 H 1 2.657 0.004 . 2 . . . A 4 ASP HB2 . 18146 1 18 . 1 1 4 4 ASP HB3 H 1 2.657 0.004 . 2 . . . A 4 ASP HB3 . 18146 1 19 . 1 1 5 5 VAL H H 1 8.068 0.010 . 1 . . . A 5 VAL H . 18146 1 20 . 1 1 5 5 VAL HA H 1 3.986 0.005 . 1 . . . A 5 VAL HA . 18146 1 21 . 1 1 5 5 VAL HB H 1 2.048 0.008 . 1 . . . A 5 VAL HB . 18146 1 22 . 1 1 5 5 VAL HG11 H 1 0.918 0.003 . 2 . . . A 5 VAL HG11 . 18146 1 23 . 1 1 5 5 VAL HG12 H 1 0.918 0.003 . 2 . . . A 5 VAL HG12 . 18146 1 24 . 1 1 5 5 VAL HG13 H 1 0.918 0.003 . 2 . . . A 5 VAL HG13 . 18146 1 25 . 1 1 5 5 VAL HG21 H 1 0.841 0.005 . 2 . . . A 5 VAL HG21 . 18146 1 26 . 1 1 5 5 VAL HG22 H 1 0.841 0.005 . 2 . . . A 5 VAL HG22 . 18146 1 27 . 1 1 5 5 VAL HG23 H 1 0.841 0.005 . 2 . . . A 5 VAL HG23 . 18146 1 28 . 1 1 6 6 LEU H H 1 8.067 0.013 . 1 . . . A 6 LEU H . 18146 1 29 . 1 1 6 6 LEU HA H 1 4.296 0.006 . 1 . . . A 6 LEU HA . 18146 1 30 . 1 1 6 6 LEU HB2 H 1 1.682 0.005 . 2 . . . A 6 LEU HB2 . 18146 1 31 . 1 1 6 6 LEU HB3 H 1 1.682 0.005 . 2 . . . A 6 LEU HB3 . 18146 1 32 . 1 1 6 6 LEU HG H 1 1.609 0.005 . 1 . . . A 6 LEU HG . 18146 1 33 . 1 1 6 6 LEU HD11 H 1 0.860 0.006 . 2 . . . A 6 LEU HD11 . 18146 1 34 . 1 1 6 6 LEU HD12 H 1 0.860 0.006 . 2 . . . A 6 LEU HD12 . 18146 1 35 . 1 1 6 6 LEU HD13 H 1 0.860 0.006 . 2 . . . A 6 LEU HD13 . 18146 1 36 . 1 1 6 6 LEU HD21 H 1 0.798 0.005 . 2 . . . A 6 LEU HD21 . 18146 1 37 . 1 1 6 6 LEU HD22 H 1 0.798 0.005 . 2 . . . A 6 LEU HD22 . 18146 1 38 . 1 1 6 6 LEU HD23 H 1 0.798 0.005 . 2 . . . A 6 LEU HD23 . 18146 1 39 . 1 1 7 7 SER H H 1 8.115 0.010 . 1 . . . A 7 SER H . 18146 1 40 . 1 1 7 7 SER HA H 1 4.352 0.003 . 1 . . . A 7 SER HA . 18146 1 41 . 1 1 7 7 SER HB2 H 1 3.843 0.007 . 2 . . . A 7 SER HB2 . 18146 1 42 . 1 1 7 7 SER HB3 H 1 3.843 0.007 . 2 . . . A 7 SER HB3 . 18146 1 43 . 1 1 8 8 PHE H H 1 8.116 0.014 . 1 . . . A 8 PHE H . 18146 1 44 . 1 1 8 8 PHE HA H 1 4.555 0.006 . 1 . . . A 8 PHE HA . 18146 1 45 . 1 1 8 8 PHE HB2 H 1 3.129 0.008 . 2 . . . A 8 PHE HB2 . 18146 1 46 . 1 1 8 8 PHE HB3 H 1 3.129 0.008 . 2 . . . A 8 PHE HB3 . 18146 1 47 . 1 1 8 8 PHE HD1 H 1 7.248 0.005 . 3 . . . A 8 PHE HD1 . 18146 1 48 . 1 1 8 8 PHE HD2 H 1 7.248 0.005 . 3 . . . A 8 PHE HD2 . 18146 1 49 . 1 1 8 8 PHE HE1 H 1 7.347 0.010 . 3 . . . A 8 PHE HE1 . 18146 1 50 . 1 1 8 8 PHE HE2 H 1 7.347 0.010 . 3 . . . A 8 PHE HE2 . 18146 1 51 . 1 1 8 8 PHE HZ H 1 7.248 0.005 . 1 . . . A 8 PHE HZ . 18146 1 52 . 1 1 9 9 GLU H H 1 8.232 0.006 . 1 . . . A 9 GLU H . 18146 1 53 . 1 1 9 9 GLU HA H 1 4.217 0.001 . 1 . . . A 9 GLU HA . 18146 1 54 . 1 1 9 9 GLU HB2 H 1 2.049 0.002 . 2 . . . A 9 GLU HB2 . 18146 1 55 . 1 1 9 9 GLU HB3 H 1 1.952 0.002 . 2 . . . A 9 GLU HB3 . 18146 1 56 . 1 1 9 9 GLU HG2 H 1 2.280 0.005 . 2 . . . A 9 GLU HG2 . 18146 1 57 . 1 1 9 9 GLU HG3 H 1 2.280 0.005 . 2 . . . A 9 GLU HG3 . 18146 1 58 . 1 1 10 10 ALA H H 1 8.068 0.011 . 1 . . . A 10 ALA H . 18146 1 59 . 1 1 10 10 ALA HA H 1 4.285 0.005 . 1 . . . A 10 ALA HA . 18146 1 60 . 1 1 10 10 ALA HB1 H 1 1.417 0.007 . 1 . . . A 10 ALA HB1 . 18146 1 61 . 1 1 10 10 ALA HB2 H 1 1.417 0.007 . 1 . . . A 10 ALA HB2 . 18146 1 62 . 1 1 10 10 ALA HB3 H 1 1.417 0.007 . 1 . . . A 10 ALA HB3 . 18146 1 63 . 1 1 11 11 LYS H H 1 8.175 0.014 . 1 . . . A 11 LYS H . 18146 1 64 . 1 1 11 11 LYS HA H 1 4.277 0.004 . 1 . . . A 11 LYS HA . 18146 1 65 . 1 1 11 11 LYS HB2 H 1 1.864 0.004 . 2 . . . A 11 LYS HB2 . 18146 1 66 . 1 1 11 11 LYS HB3 H 1 1.864 0.004 . 2 . . . A 11 LYS HB3 . 18146 1 67 . 1 1 11 11 LYS HG2 H 1 1.413 0.007 . 2 . . . A 11 LYS HG2 . 18146 1 68 . 1 1 11 11 LYS HG3 H 1 1.413 0.007 . 2 . . . A 11 LYS HG3 . 18146 1 69 . 1 1 12 12 GLY H H 1 8.364 0.015 . 1 . . . A 12 GLY H . 18146 1 70 . 1 1 12 12 GLY HA2 H 1 4.013 0.009 . 2 . . . A 12 GLY HA2 . 18146 1 71 . 1 1 12 12 GLY HA3 H 1 3.869 0.005 . 2 . . . A 12 GLY HA3 . 18146 1 72 . 1 1 13 13 ILE H H 1 7.857 0.010 . 1 . . . A 13 ILE H . 18146 1 73 . 1 1 13 13 ILE HA H 1 4.155 0.003 . 1 . . . A 13 ILE HA . 18146 1 74 . 1 1 13 13 ILE HB H 1 1.872 0.006 . 1 . . . A 13 ILE HB . 18146 1 75 . 1 1 13 13 ILE HG12 H 1 1.423 0.004 . 2 . . . A 13 ILE HG12 . 18146 1 76 . 1 1 13 13 ILE HG13 H 1 1.423 0.004 . 2 . . . A 13 ILE HG13 . 18146 1 77 . 1 1 13 13 ILE HG21 H 1 1.159 0.007 . 1 . . . A 13 ILE HG21 . 18146 1 78 . 1 1 13 13 ILE HG22 H 1 1.159 0.007 . 1 . . . A 13 ILE HG22 . 18146 1 79 . 1 1 13 13 ILE HG23 H 1 1.159 0.007 . 1 . . . A 13 ILE HG23 . 18146 1 80 . 1 1 13 13 ILE HD11 H 1 0.905 0.004 . 1 . . . A 13 ILE HD11 . 18146 1 81 . 1 1 13 13 ILE HD12 H 1 0.905 0.004 . 1 . . . A 13 ILE HD12 . 18146 1 82 . 1 1 13 13 ILE HD13 H 1 0.905 0.004 . 1 . . . A 13 ILE HD13 . 18146 1 83 . 1 1 14 14 ALA H H 1 8.305 0.010 . 1 . . . A 14 ALA H . 18146 1 84 . 1 1 14 14 ALA HA H 1 4.356 0.005 . 1 . . . A 14 ALA HA . 18146 1 85 . 1 1 14 14 ALA HB1 H 1 1.371 0.002 . 1 . . . A 14 ALA HB1 . 18146 1 86 . 1 1 14 14 ALA HB2 H 1 1.371 0.002 . 1 . . . A 14 ALA HB2 . 18146 1 87 . 1 1 14 14 ALA HB3 H 1 1.371 0.002 . 1 . . . A 14 ALA HB3 . 18146 1 88 . 1 1 15 15 VAL H H 1 8.066 0.009 . 1 . . . A 15 VAL H . 18146 1 89 . 1 1 15 15 VAL HA H 1 3.992 0.004 . 1 . . . A 15 VAL HA . 18146 1 90 . 1 1 15 15 VAL HB H 1 2.013 0.005 . 1 . . . A 15 VAL HB . 18146 1 91 . 1 1 15 15 VAL HG11 H 1 0.918 0.004 . 2 . . . A 15 VAL HG11 . 18146 1 92 . 1 1 15 15 VAL HG12 H 1 0.918 0.004 . 2 . . . A 15 VAL HG12 . 18146 1 93 . 1 1 15 15 VAL HG13 H 1 0.918 0.004 . 2 . . . A 15 VAL HG13 . 18146 1 94 . 1 1 15 15 VAL HG21 H 1 0.850 0.003 . 2 . . . A 15 VAL HG21 . 18146 1 95 . 1 1 15 15 VAL HG22 H 1 0.850 0.003 . 2 . . . A 15 VAL HG22 . 18146 1 96 . 1 1 15 15 VAL HG23 H 1 0.850 0.003 . 2 . . . A 15 VAL HG23 . 18146 1 97 . 1 1 16 16 ASN H H 1 8.327 0.015 . 1 . . . A 16 ASN H . 18146 1 98 . 1 1 16 16 ASN HA H 1 4.617 0.016 . 1 . . . A 16 ASN HA . 18146 1 99 . 1 1 16 16 ASN HB2 H 1 2.779 0.005 . 2 . . . A 16 ASN HB2 . 18146 1 100 . 1 1 16 16 ASN HB3 H 1 2.779 0.005 . 2 . . . A 16 ASN HB3 . 18146 1 101 . 1 1 16 16 ASN HD21 H 1 6.888 0.003 . 2 . . . A 16 ASN HD21 . 18146 1 102 . 1 1 16 16 ASN HD22 H 1 7.613 0.010 . 2 . . . A 16 ASN HD22 . 18146 1 103 . 1 1 17 17 HIS H H 1 8.355 0.002 . 1 . . . A 17 HIS H . 18146 1 104 . 1 1 17 17 HIS HA H 1 4.758 0.004 . 1 . . . A 17 HIS HA . 18146 1 105 . 1 1 17 17 HIS HB2 H 1 3.352 0.007 . 2 . . . A 17 HIS HB2 . 18146 1 106 . 1 1 17 17 HIS HB3 H 1 3.113 0.005 . 2 . . . A 17 HIS HB3 . 18146 1 107 . 1 1 17 17 HIS HD2 H 1 7.250 0.002 . 1 . . . A 17 HIS HD2 . 18146 1 108 . 1 1 17 17 HIS HE1 H 1 8.503 0.001 . 1 . . . A 17 HIS HE1 . 18146 1 109 . 1 1 18 18 SER H H 1 8.176 0.012 . 1 . . . A 18 SER H . 18146 1 110 . 1 1 18 18 SER HA H 1 4.475 0.004 . 1 . . . A 18 SER HA . 18146 1 111 . 1 1 18 18 SER HB2 H 1 4.133 0.001 . 2 . . . A 18 SER HB2 . 18146 1 112 . 1 1 18 18 SER HB3 H 1 4.030 0.004 . 2 . . . A 18 SER HB3 . 18146 1 113 . 1 1 19 19 ALA H H 1 8.593 0.007 . 1 . . . A 19 ALA H . 18146 1 114 . 1 1 19 19 ALA HA H 1 4.107 0.008 . 1 . . . A 19 ALA HA . 18146 1 115 . 1 1 19 19 ALA HB1 H 1 1.466 0.012 . 1 . . . A 19 ALA HB1 . 18146 1 116 . 1 1 19 19 ALA HB2 H 1 1.466 0.012 . 1 . . . A 19 ALA HB2 . 18146 1 117 . 1 1 19 19 ALA HB3 H 1 1.466 0.012 . 1 . . . A 19 ALA HB3 . 18146 1 118 . 1 1 20 20 CYS H H 1 8.662 0.004 . 1 . . . A 20 CYS H . 18146 1 119 . 1 1 20 20 CYS HA H 1 4.541 0.011 . 1 . . . A 20 CYS HA . 18146 1 120 . 1 1 20 20 CYS HB2 H 1 3.165 0.005 . 2 . . . A 20 CYS HB2 . 18146 1 121 . 1 1 20 20 CYS HB3 H 1 2.569 0.006 . 2 . . . A 20 CYS HB3 . 18146 1 122 . 1 1 21 21 ALA H H 1 8.149 0.010 . 1 . . . A 21 ALA H . 18146 1 123 . 1 1 21 21 ALA HA H 1 3.691 0.006 . 1 . . . A 21 ALA HA . 18146 1 124 . 1 1 21 21 ALA HB1 H 1 1.572 0.001 . 1 . . . A 21 ALA HB1 . 18146 1 125 . 1 1 21 21 ALA HB2 H 1 1.572 0.001 . 1 . . . A 21 ALA HB2 . 18146 1 126 . 1 1 21 21 ALA HB3 H 1 1.572 0.001 . 1 . . . A 21 ALA HB3 . 18146 1 127 . 1 1 22 22 LEU H H 1 8.182 0.010 . 1 . . . A 22 LEU H . 18146 1 128 . 1 1 22 22 LEU HA H 1 3.978 0.004 . 1 . . . A 22 LEU HA . 18146 1 129 . 1 1 22 22 LEU HB2 H 1 1.799 0.009 . 2 . . . A 22 LEU HB2 . 18146 1 130 . 1 1 22 22 LEU HB3 H 1 1.799 0.009 . 2 . . . A 22 LEU HB3 . 18146 1 131 . 1 1 22 22 LEU HG H 1 1.523 0.004 . 1 . . . A 22 LEU HG . 18146 1 132 . 1 1 22 22 LEU HD11 H 1 0.856 0.007 . 2 . . . A 22 LEU HD11 . 18146 1 133 . 1 1 22 22 LEU HD12 H 1 0.856 0.007 . 2 . . . A 22 LEU HD12 . 18146 1 134 . 1 1 22 22 LEU HD13 H 1 0.856 0.007 . 2 . . . A 22 LEU HD13 . 18146 1 135 . 1 1 23 23 HIS H H 1 8.110 0.009 . 1 . . . A 23 HIS H . 18146 1 136 . 1 1 23 23 HIS HA H 1 4.396 0.006 . 1 . . . A 23 HIS HA . 18146 1 137 . 1 1 23 23 HIS HB2 H 1 3.682 0.007 . 2 . . . A 23 HIS HB2 . 18146 1 138 . 1 1 23 23 HIS HB3 H 1 3.286 0.008 . 2 . . . A 23 HIS HB3 . 18146 1 139 . 1 1 23 23 HIS HD2 H 1 7.066 0.001 . 1 . . . A 23 HIS HD2 . 18146 1 140 . 1 1 23 23 HIS HE1 H 1 8.631 0.001 . 1 . . . A 23 HIS HE1 . 18146 1 141 . 1 1 24 24 CYS H H 1 8.293 0.006 . 1 . . . A 24 CYS H . 18146 1 142 . 1 1 24 24 CYS HA H 1 4.074 0.003 . 1 . . . A 24 CYS HA . 18146 1 143 . 1 1 24 24 CYS HB2 H 1 2.605 0.004 . 2 . . . A 24 CYS HB2 . 18146 1 144 . 1 1 24 24 CYS HB3 H 1 2.605 0.004 . 2 . . . A 24 CYS HB3 . 18146 1 145 . 1 1 25 25 ILE H H 1 8.599 0.005 . 1 . . . A 25 ILE H . 18146 1 146 . 1 1 25 25 ILE HA H 1 4.097 0.007 . 1 . . . A 25 ILE HA . 18146 1 147 . 1 1 25 25 ILE HB H 1 1.807 0.002 . 1 . . . A 25 ILE HB . 18146 1 148 . 1 1 25 25 ILE HG12 H 1 1.538 0.005 . 2 . . . A 25 ILE HG12 . 18146 1 149 . 1 1 25 25 ILE HG13 H 1 1.073 0.005 . 2 . . . A 25 ILE HG13 . 18146 1 150 . 1 1 25 25 ILE HG21 H 1 0.929 0.003 . 1 . . . A 25 ILE HG21 . 18146 1 151 . 1 1 25 25 ILE HG22 H 1 0.929 0.003 . 1 . . . A 25 ILE HG22 . 18146 1 152 . 1 1 25 25 ILE HG23 H 1 0.929 0.003 . 1 . . . A 25 ILE HG23 . 18146 1 153 . 1 1 25 25 ILE HD11 H 1 0.785 0.003 . 1 . . . A 25 ILE HD11 . 18146 1 154 . 1 1 25 25 ILE HD12 H 1 0.785 0.003 . 1 . . . A 25 ILE HD12 . 18146 1 155 . 1 1 25 25 ILE HD13 H 1 0.785 0.003 . 1 . . . A 25 ILE HD13 . 18146 1 156 . 1 1 26 26 ALA H H 1 7.923 0.004 . 1 . . . A 26 ALA H . 18146 1 157 . 1 1 26 26 ALA HA H 1 4.218 0.003 . 1 . . . A 26 ALA HA . 18146 1 158 . 1 1 26 26 ALA HB1 H 1 1.537 0.002 . 1 . . . A 26 ALA HB1 . 18146 1 159 . 1 1 26 26 ALA HB2 H 1 1.537 0.002 . 1 . . . A 26 ALA HB2 . 18146 1 160 . 1 1 26 26 ALA HB3 H 1 1.537 0.002 . 1 . . . A 26 ALA HB3 . 18146 1 161 . 1 1 27 27 LEU H H 1 7.139 0.003 . 1 . . . A 27 LEU H . 18146 1 162 . 1 1 27 27 LEU HA H 1 4.297 0.009 . 1 . . . A 27 LEU HA . 18146 1 163 . 1 1 27 27 LEU HB2 H 1 1.728 0.007 . 2 . . . A 27 LEU HB2 . 18146 1 164 . 1 1 27 27 LEU HB3 H 1 1.728 0.007 . 2 . . . A 27 LEU HB3 . 18146 1 165 . 1 1 27 27 LEU HG H 1 1.504 0.010 . 1 . . . A 27 LEU HG . 18146 1 166 . 1 1 27 27 LEU HD11 H 1 0.752 0.005 . 2 . . . A 27 LEU HD11 . 18146 1 167 . 1 1 27 27 LEU HD12 H 1 0.752 0.005 . 2 . . . A 27 LEU HD12 . 18146 1 168 . 1 1 27 27 LEU HD13 H 1 0.752 0.005 . 2 . . . A 27 LEU HD13 . 18146 1 169 . 1 1 27 27 LEU HD21 H 1 0.661 0.006 . 2 . . . A 27 LEU HD21 . 18146 1 170 . 1 1 27 27 LEU HD22 H 1 0.661 0.006 . 2 . . . A 27 LEU HD22 . 18146 1 171 . 1 1 27 27 LEU HD23 H 1 0.661 0.006 . 2 . . . A 27 LEU HD23 . 18146 1 172 . 1 1 28 28 ARG H H 1 8.177 0.009 . 1 . . . A 28 ARG H . 18146 1 173 . 1 1 28 28 ARG HA H 1 3.978 0.003 . 1 . . . A 28 ARG HA . 18146 1 174 . 1 1 28 28 ARG HB2 H 1 2.218 0.004 . 2 . . . A 28 ARG HB2 . 18146 1 175 . 1 1 28 28 ARG HB3 H 1 2.076 0.005 . 2 . . . A 28 ARG HB3 . 18146 1 176 . 1 1 28 28 ARG HG2 H 1 1.574 0.006 . 2 . . . A 28 ARG HG2 . 18146 1 177 . 1 1 28 28 ARG HG3 H 1 1.574 0.006 . 2 . . . A 28 ARG HG3 . 18146 1 178 . 1 1 28 28 ARG HD2 H 1 3.225 0.005 . 2 . . . A 28 ARG HD2 . 18146 1 179 . 1 1 28 28 ARG HD3 H 1 3.225 0.005 . 2 . . . A 28 ARG HD3 . 18146 1 180 . 1 1 28 28 ARG HE H 1 7.176 0.005 . 1 . . . A 28 ARG HE . 18146 1 181 . 1 1 29 29 LYS H H 1 7.892 0.005 . 1 . . . A 29 LYS H . 18146 1 182 . 1 1 29 29 LYS HA H 1 4.808 0.004 . 1 . . . A 29 LYS HA . 18146 1 183 . 1 1 29 29 LYS HB2 H 1 2.164 0.002 . 2 . . . A 29 LYS HB2 . 18146 1 184 . 1 1 29 29 LYS HB3 H 1 2.164 0.002 . 2 . . . A 29 LYS HB3 . 18146 1 185 . 1 1 29 29 LYS HG2 H 1 1.541 0.005 . 2 . . . A 29 LYS HG2 . 18146 1 186 . 1 1 29 29 LYS HG3 H 1 1.317 0.004 . 2 . . . A 29 LYS HG3 . 18146 1 187 . 1 1 29 29 LYS HD2 H 1 1.622 0.007 . 2 . . . A 29 LYS HD2 . 18146 1 188 . 1 1 29 29 LYS HD3 H 1 1.622 0.007 . 2 . . . A 29 LYS HD3 . 18146 1 189 . 1 1 29 29 LYS HE2 H 1 2.883 0.004 . 2 . . . A 29 LYS HE2 . 18146 1 190 . 1 1 29 29 LYS HE3 H 1 2.883 0.004 . 2 . . . A 29 LYS HE3 . 18146 1 191 . 1 1 30 30 LYS H H 1 8.277 0.005 . 1 . . . A 30 LYS H . 18146 1 192 . 1 1 30 30 LYS HA H 1 4.225 0.003 . 1 . . . A 30 LYS HA . 18146 1 193 . 1 1 30 30 LYS HB2 H 1 1.803 0.006 . 2 . . . A 30 LYS HB2 . 18146 1 194 . 1 1 30 30 LYS HB3 H 1 1.803 0.006 . 2 . . . A 30 LYS HB3 . 18146 1 195 . 1 1 30 30 LYS HG2 H 1 1.520 0.005 . 2 . . . A 30 LYS HG2 . 18146 1 196 . 1 1 30 30 LYS HG3 H 1 1.392 0.011 . 2 . . . A 30 LYS HG3 . 18146 1 197 . 1 1 30 30 LYS HD2 H 1 1.619 0.005 . 2 . . . A 30 LYS HD2 . 18146 1 198 . 1 1 30 30 LYS HD3 H 1 1.619 0.005 . 2 . . . A 30 LYS HD3 . 18146 1 199 . 1 1 30 30 LYS HE2 H 1 2.976 0.005 . 2 . . . A 30 LYS HE2 . 18146 1 200 . 1 1 30 30 LYS HE3 H 1 2.976 0.005 . 2 . . . A 30 LYS HE3 . 18146 1 201 . 1 1 30 30 LYS HZ1 H 1 7.543 0.020 . 1 . . . A 30 LYS HZ1 . 18146 1 202 . 1 1 30 30 LYS HZ2 H 1 7.543 0.020 . 1 . . . A 30 LYS HZ2 . 18146 1 203 . 1 1 30 30 LYS HZ3 H 1 7.543 0.020 . 1 . . . A 30 LYS HZ3 . 18146 1 204 . 1 1 31 31 GLY H H 1 7.545 0.007 . 1 . . . A 31 GLY H . 18146 1 205 . 1 1 31 31 GLY HA2 H 1 4.221 0.002 . 2 . . . A 31 GLY HA2 . 18146 1 206 . 1 1 31 31 GLY HA3 H 1 3.767 0.002 . 2 . . . A 31 GLY HA3 . 18146 1 207 . 1 1 32 32 GLY H H 1 8.282 0.020 . 1 . . . A 32 GLY H . 18146 1 208 . 1 1 32 32 GLY HA2 H 1 4.545 0.019 . 2 . . . A 32 GLY HA2 . 18146 1 209 . 1 1 32 32 GLY HA3 H 1 4.348 0.009 . 2 . . . A 32 GLY HA3 . 18146 1 210 . 1 1 33 33 SER H H 1 8.368 0.009 . 1 . . . A 33 SER H . 18146 1 211 . 1 1 33 33 SER HA H 1 4.595 0.004 . 1 . . . A 33 SER HA . 18146 1 212 . 1 1 33 33 SER HB2 H 1 3.854 0.011 . 2 . . . A 33 SER HB2 . 18146 1 213 . 1 1 33 33 SER HB3 H 1 3.777 0.007 . 2 . . . A 33 SER HB3 . 18146 1 214 . 1 1 34 34 CYS H H 1 9.205 0.002 . 1 . . . A 34 CYS H . 18146 1 215 . 1 1 34 34 CYS HA H 1 5.137 0.004 . 1 . . . A 34 CYS HA . 18146 1 216 . 1 1 34 34 CYS HB2 H 1 2.945 0.006 . 2 . . . A 34 CYS HB2 . 18146 1 217 . 1 1 34 34 CYS HB3 H 1 2.945 0.006 . 2 . . . A 34 CYS HB3 . 18146 1 218 . 1 1 35 35 GLN H H 1 9.368 0.006 . 1 . . . A 35 GLN H . 18146 1 219 . 1 1 35 35 GLN HA H 1 4.610 0.007 . 1 . . . A 35 GLN HA . 18146 1 220 . 1 1 35 35 GLN HB2 H 1 2.027 0.008 . 2 . . . A 35 GLN HB2 . 18146 1 221 . 1 1 35 35 GLN HB3 H 1 1.907 0.005 . 2 . . . A 35 GLN HB3 . 18146 1 222 . 1 1 35 35 GLN HG2 H 1 2.278 0.006 . 2 . . . A 35 GLN HG2 . 18146 1 223 . 1 1 35 35 GLN HG3 H 1 2.278 0.006 . 2 . . . A 35 GLN HG3 . 18146 1 224 . 1 1 35 35 GLN HE21 H 1 6.805 0.001 . 2 . . . A 35 GLN HE21 . 18146 1 225 . 1 1 35 35 GLN HE22 H 1 7.298 0.035 . 2 . . . A 35 GLN HE22 . 18146 1 226 . 1 1 36 36 ASN H H 1 9.558 0.012 . 1 . . . A 36 ASN H . 18146 1 227 . 1 1 36 36 ASN HA H 1 4.364 0.003 . 1 . . . A 36 ASN HA . 18146 1 228 . 1 1 36 36 ASN HB2 H 1 3.069 0.007 . 2 . . . A 36 ASN HB2 . 18146 1 229 . 1 1 36 36 ASN HB3 H 1 2.745 0.007 . 2 . . . A 36 ASN HB3 . 18146 1 230 . 1 1 36 36 ASN HD21 H 1 6.923 0.025 . 2 . . . A 36 ASN HD21 . 18146 1 231 . 1 1 36 36 ASN HD22 H 1 7.613 0.001 . 2 . . . A 36 ASN HD22 . 18146 1 232 . 1 1 37 37 GLY H H 1 8.517 0.015 . 1 . . . A 37 GLY H . 18146 1 233 . 1 1 37 37 GLY HA2 H 1 4.205 0.001 . 2 . . . A 37 GLY HA2 . 18146 1 234 . 1 1 37 37 GLY HA3 H 1 3.616 0.004 . 2 . . . A 37 GLY HA3 . 18146 1 235 . 1 1 38 38 VAL H H 1 7.686 0.010 . 1 . . . A 38 VAL H . 18146 1 236 . 1 1 38 38 VAL HA H 1 4.273 0.006 . 1 . . . A 38 VAL HA . 18146 1 237 . 1 1 38 38 VAL HB H 1 2.045 0.004 . 1 . . . A 38 VAL HB . 18146 1 238 . 1 1 38 38 VAL HG11 H 1 0.891 0.002 . 2 . . . A 38 VAL HG11 . 18146 1 239 . 1 1 38 38 VAL HG12 H 1 0.891 0.002 . 2 . . . A 38 VAL HG12 . 18146 1 240 . 1 1 38 38 VAL HG13 H 1 0.891 0.002 . 2 . . . A 38 VAL HG13 . 18146 1 241 . 1 1 39 39 CYS H H 1 8.665 0.003 . 1 . . . A 39 CYS H . 18146 1 242 . 1 1 39 39 CYS HA H 1 4.797 0.004 . 1 . . . A 39 CYS HA . 18146 1 243 . 1 1 39 39 CYS HB2 H 1 2.792 0.006 . 2 . . . A 39 CYS HB2 . 18146 1 244 . 1 1 39 39 CYS HB3 H 1 2.589 0.013 . 2 . . . A 39 CYS HB3 . 18146 1 245 . 1 1 40 40 VAL H H 1 8.947 0.004 . 1 . . . A 40 VAL H . 18146 1 246 . 1 1 40 40 VAL HA H 1 4.276 0.002 . 1 . . . A 40 VAL HA . 18146 1 247 . 1 1 40 40 VAL HB H 1 2.084 0.007 . 1 . . . A 40 VAL HB . 18146 1 248 . 1 1 40 40 VAL HG11 H 1 0.979 0.002 . 2 . . . A 40 VAL HG11 . 18146 1 249 . 1 1 40 40 VAL HG12 H 1 0.979 0.002 . 2 . . . A 40 VAL HG12 . 18146 1 250 . 1 1 40 40 VAL HG13 H 1 0.979 0.002 . 2 . . . A 40 VAL HG13 . 18146 1 251 . 1 1 40 40 VAL HG21 H 1 0.939 0.005 . 2 . . . A 40 VAL HG21 . 18146 1 252 . 1 1 40 40 VAL HG22 H 1 0.939 0.005 . 2 . . . A 40 VAL HG22 . 18146 1 253 . 1 1 40 40 VAL HG23 H 1 0.939 0.005 . 2 . . . A 40 VAL HG23 . 18146 1 254 . 1 1 41 41 CYS H H 1 8.999 0.013 . 1 . . . A 41 CYS H . 18146 1 255 . 1 1 41 41 CYS HA H 1 5.456 0.007 . 1 . . . A 41 CYS HA . 18146 1 256 . 1 1 41 41 CYS HB2 H 1 3.027 0.005 . 2 . . . A 41 CYS HB2 . 18146 1 257 . 1 1 41 41 CYS HB3 H 1 2.760 0.003 . 2 . . . A 41 CYS HB3 . 18146 1 258 . 1 1 42 42 ARG H H 1 8.489 0.007 . 1 . . . A 42 ARG H . 18146 1 259 . 1 1 42 42 ARG HA H 1 4.530 0.006 . 1 . . . A 42 ARG HA . 18146 1 260 . 1 1 42 42 ARG HB2 H 1 1.778 0.005 . 2 . . . A 42 ARG HB2 . 18146 1 261 . 1 1 42 42 ARG HB3 H 1 1.778 0.005 . 2 . . . A 42 ARG HB3 . 18146 1 262 . 1 1 42 42 ARG HG2 H 1 1.578 0.002 . 2 . . . A 42 ARG HG2 . 18146 1 263 . 1 1 42 42 ARG HG3 H 1 1.506 0.006 . 2 . . . A 42 ARG HG3 . 18146 1 264 . 1 1 42 42 ARG HD2 H 1 3.122 0.007 . 2 . . . A 42 ARG HD2 . 18146 1 265 . 1 1 42 42 ARG HD3 H 1 3.122 0.007 . 2 . . . A 42 ARG HD3 . 18146 1 266 . 1 1 42 42 ARG HE H 1 7.242 0.004 . 1 . . . A 42 ARG HE . 18146 1 267 . 1 1 43 43 ASN H H 1 8.279 0.010 . 1 . . . A 43 ASN H . 18146 1 268 . 1 1 43 43 ASN HB2 H 1 2.814 0.009 . 2 . . . A 43 ASN HB2 . 18146 1 269 . 1 1 43 43 ASN HB3 H 1 2.596 0.012 . 2 . . . A 43 ASN HB3 . 18146 1 270 . 1 1 43 43 ASN HD21 H 1 6.894 0.030 . 2 . . . A 43 ASN HD21 . 18146 1 271 . 1 1 43 43 ASN HD22 H 1 7.521 0.032 . 2 . . . A 43 ASN HD22 . 18146 1 stop_ save_