data_31030 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31030 _Entry.Title ; Site 2 insulin receptor binding peptide IM459N21 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-28 _Entry.Accession_date 2022-06-28 _Entry.Last_release_date 2022-07-01 _Entry.Original_release_date 2022-07-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 M. Lawrence M. C. . . 31030 2 H. Hu H. . . . 31030 3 F. Martinez F. J. . . 31030 4 J. Espinosa J. F. . . 31030 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Insulin receptor' . 31030 Receptor . 31030 'SIGNALING PROTEIN' . 31030 'tyrosine kinase' . 31030 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31030 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 31030 '1H chemical shifts' 163 31030 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-11-04 . original BMRB . 31030 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8DI2 'BMRB Entry Tracking System' 31030 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31030 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Site 2 insulin receptor binding peptide IM459N21 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Lawrence M. C. . . 31030 1 2 H. Hu H. . . . 31030 1 3 F. Martinez F. J. . . 31030 1 4 J. Espinosa J. F. . . 31030 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31030 _Assembly.ID 1 _Assembly.Name 'Site 2 binding peptide IM459N21' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 31030 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_asym_ID_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_asym_ID_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 12 12 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 31030 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31030 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XSLEQEWXKIECEVYGKCPP KX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2630.088 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BVK . 31030 1 2 . SER . 31030 1 3 . LEU . 31030 1 4 . GLU . 31030 1 5 . GLN . 31030 1 6 . GLU . 31030 1 7 . TRP . 31030 1 8 . AIB . 31030 1 9 . LYS . 31030 1 10 . ILE . 31030 1 11 . GLU . 31030 1 12 . CYS . 31030 1 13 . GLU . 31030 1 14 . VAL . 31030 1 15 . TYR . 31030 1 16 . GLY . 31030 1 17 . LYS . 31030 1 18 . CYS . 31030 1 19 . PRO . 31030 1 20 . PRO . 31030 1 21 . LYS . 31030 1 22 . LYN . 31030 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 . BVK 1 1 31030 1 . SER 2 2 31030 1 . LEU 3 3 31030 1 . GLU 4 4 31030 1 . GLN 5 5 31030 1 . GLU 6 6 31030 1 . TRP 7 7 31030 1 . AIB 8 8 31030 1 . LYS 9 9 31030 1 . ILE 10 10 31030 1 . GLU 11 11 31030 1 . CYS 12 12 31030 1 . GLU 13 13 31030 1 . VAL 14 14 31030 1 . TYR 15 15 31030 1 . GLY 16 16 31030 1 . LYS 17 17 31030 1 . CYS 18 18 31030 1 . PRO 19 19 31030 1 . PRO 20 20 31030 1 . LYS 21 21 31030 1 . LYN 22 22 31030 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 31030 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31030 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 31030 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31030 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 31030 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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 CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31030 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31030 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 31030 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31030 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 31030 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 31030 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 31030 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31030 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 31030 AIB 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 N N . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 31030 AIB CA CA CA CA . C . . N 0 . . . 1 N N . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 31030 AIB C C C C . C . . N 0 . . . 1 N N . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 31030 AIB O O O O1 . O . . N 0 . . . 1 N N . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 31030 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 N Y . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 31030 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 31030 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 N N . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 31030 AIB H H H 1HN . H . . N 0 . . . 1 N N . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 31030 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 31030 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 31030 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 N N . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 31030 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 N N . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 31030 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 N N . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 31030 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 N N . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 31030 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 N N . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 31030 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 N N . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 31030 AIB 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 N N 1 . 31030 AIB 2 . SING N H N N 2 . 31030 AIB 3 . SING N H2 N N 3 . 31030 AIB 4 . SING CA C N N 4 . 31030 AIB 5 . SING CA CB1 N N 5 . 31030 AIB 6 . SING CA CB2 N N 6 . 31030 AIB 7 . DOUB C O N N 7 . 31030 AIB 8 . SING C OXT N N 8 . 31030 AIB 9 . SING OXT HO2 N N 9 . 31030 AIB 10 . SING CB1 HB11 N N 10 . 31030 AIB 11 . SING CB1 HB12 N N 11 . 31030 AIB 12 . SING CB1 HB13 N N 12 . 31030 AIB 13 . SING CB2 HB21 N N 13 . 31030 AIB 14 . SING CB2 HB22 N N 14 . 31030 AIB 15 . SING CB2 HB23 N N 15 . 31030 AIB stop_ save_ save_chem_comp_BVK _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BVK _Chem_comp.Entry_ID 31030 _Chem_comp.ID BVK _Chem_comp.Provenance PDB _Chem_comp.Name '2-[4-(aminomethyl)phenyl]ethanoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BVK _Chem_comp.PDB_code BVK _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BVK _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12) _Chem_comp.Mon_nstd_flag no _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 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6EQW _Chem_comp.Processing_site EBI _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 HAAUVXXFRQXTTQ-UHFFFAOYSA-N InChIKey InChI 1.03 31030 BVK InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12) InChI InChI 1.03 31030 BVK NCc1ccc(CC(O)=O)cc1 SMILES CACTVS 3.385 31030 BVK NCc1ccc(CC(O)=O)cc1 SMILES_CANONICAL CACTVS 3.385 31030 BVK c1cc(ccc1CC(=O)O)CN SMILES 'OpenEye OEToolkits' 2.0.6 31030 BVK c1cc(ccc1CC(=O)O)CN SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 31030 BVK 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 '2-[4-(aminomethyl)phenyl]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 31030 BVK 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 54.512 . -33.904 . 2.182 . 4.377 0.005 0.417 1 . 31030 BVK C2 C2 C2 C1 . C . . N 0 . . . 1 Y N . . . . 53.884 . -33.104 . -2.378 . 0.076 1.195 0.390 2 . 31030 BVK C3 C3 C3 C2 . C . . N 0 . . . 1 Y N . . . . 54.091 . -32.645 . -1.085 . 1.390 1.208 -0.038 3 . 31030 BVK C4 C4 C4 C3 . C . . N 0 . . . 1 Y N . . . . 54.736 . -33.444 . -0.149 . 2.050 0.018 -0.281 4 . 31030 BVK C5 C5 C5 C4 . C . . N 0 . . . 1 Y N . . . . 55.169 . -34.719 . -0.515 . 1.395 -1.186 -0.097 5 . 31030 BVK C6 C6 C6 C5 . C . . N 0 . . . 1 Y N . . . . 54.951 . -35.182 . -1.812 . 0.081 -1.199 0.331 6 . 31030 BVK CA CA CA C6 . C . . N 0 . . . 1 N N . . . . 54.064 . -34.811 . -4.059 . -2.010 -0.023 1.046 7 . 31030 BVK C C C C7 . C . . N 0 . . . 1 N N . . . . 52.552 . -35.088 . -4.123 . -2.928 -0.001 -0.149 8 . 31030 BVK O O O O1 . O . . N 0 . . . 1 N N . . . . 52.036 . -35.828 . -3.282 . -2.465 0.023 -1.265 9 . 31030 BVK C1 C1 C1 C8 . C . . N 0 . . . 1 Y N . . . . 54.314 . -34.372 . -2.754 . -0.577 -0.008 0.580 10 . 31030 BVK C7 C7 C7 C9 . C . . N 0 . . . 1 N N . . . . 54.939 . -32.947 . 1.146 . 3.483 0.032 -0.748 11 . 31030 BVK H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 54.674 . -33.511 . 3.087 . 4.182 -0.791 1.005 12 . 31030 BVK H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 53.537 . -34.100 . 2.073 . 5.345 0.014 0.130 13 . 31030 BVK H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 53.385 . -32.472 . -3.098 . -0.439 2.125 0.580 14 . 31030 BVK H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 53.748 . -31.660 . -0.804 . 1.902 2.148 -0.183 15 . 31030 BVK H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 55.672 . -35.347 . 0.206 . 1.910 -2.115 -0.287 16 . 31030 BVK H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 55.277 . -36.173 . -2.090 . -0.431 -2.139 0.475 17 . 31030 BVK H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 54.631 . -35.729 . -4.270 . -2.200 0.855 1.665 18 . 31030 BVK H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 54.342 . -34.033 . -4.785 . -2.194 -0.925 1.629 19 . 31030 BVK H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 56.010 . -32.734 . 1.280 . 3.667 0.937 -1.327 20 . 31030 BVK H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 54.363 . -32.017 . 1.263 . 3.671 -0.843 -1.370 21 . 31030 BVK O1 O1 O1 O2 . O . . N 0 . . . 1 N Y . . . . 51.853 . -34.443 . -5.083 . -4.258 -0.009 0.026 22 . 31030 BVK H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 50.930 . -34.653 . -4.998 . -4.806 0.005 -0.771 23 . 31030 BVK 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 C CA N N 1 . 31030 BVK 2 . DOUB C O N N 2 . 31030 BVK 3 . SING CA C1 N N 3 . 31030 BVK 4 . DOUB C1 C2 Y N 4 . 31030 BVK 5 . SING C1 C6 Y N 5 . 31030 BVK 6 . SING C2 C3 Y N 6 . 31030 BVK 7 . DOUB C6 C5 Y N 7 . 31030 BVK 8 . DOUB C3 C4 Y N 8 . 31030 BVK 9 . SING C5 C4 Y N 9 . 31030 BVK 10 . SING C4 C7 N N 10 . 31030 BVK 11 . SING C7 N1 N N 11 . 31030 BVK 12 . SING N1 H1 N N 12 . 31030 BVK 13 . SING N1 H2 N N 13 . 31030 BVK 14 . SING C2 H4 N N 14 . 31030 BVK 15 . SING C3 H5 N N 15 . 31030 BVK 16 . SING C5 H6 N N 16 . 31030 BVK 17 . SING C6 H7 N N 17 . 31030 BVK 18 . SING CA H8 N N 18 . 31030 BVK 19 . SING CA H9 N N 19 . 31030 BVK 20 . SING C7 H11 N N 20 . 31030 BVK 21 . SING C7 H12 N N 21 . 31030 BVK 22 . SING C O1 N N 22 . 31030 BVK 23 . SING O1 H3 N N 23 . 31030 BVK stop_ save_ save_chem_comp_LYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LYN _Chem_comp.Entry_ID 31030 _Chem_comp.ID LYN _Chem_comp.Provenance PDB _Chem_comp.Name '2,6-DIAMINO-HEXANOIC ACID AMIDE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code LYN _Chem_comp.PDB_code LYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code LYN _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N3 O' _Chem_comp.Formula_weight 146.211 _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 1GEA _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 C(CC[NH3+])CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 31030 LYN C(CC[NH3+])C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31030 LYN HKXLAGBDJVHRQG-YFKPBYRVSA-O InChIKey InChI 1.03 31030 LYN InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1 InChI InChI 1.03 31030 LYN N[C@@H](CCCC[NH3+])C(N)=O SMILES_CANONICAL CACTVS 3.341 31030 LYN N[CH](CCCC[NH3+])C(N)=O SMILES CACTVS 3.341 31030 LYN O=C(N)C(N)CCCC[NH3+] SMILES ACDLabs 10.04 31030 LYN 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 6-ammonio-L-norleucinamide 'SYSTEMATIC NAME' ACDLabs 10.04 31030 LYN [(5S)-5,6-diamino-6-oxo-hexyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31030 LYN 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 N N . . . . 31.493 . 0.002 . 1.481 . 1.453 1.781 0.221 1 . 31030 LYN CA CA CA CA . C . . S 0 . . . 1 N N . . . . 32.397 . 1.174 . 1.656 . 1.419 0.336 0.487 2 . 31030 LYN CB CB CB CB . C . . N 0 . . . 1 N N . . . . 31.633 . 2.308 . 2.342 . 0.206 -0.282 -0.211 3 . 31030 LYN CG CG CG CG . C . . N 0 . . . 1 N N . . . . 30.480 . 2.764 . 1.445 . -1.078 0.274 0.409 4 . 31030 LYN CD CD CD CD . C . . N 0 . . . 1 N N . . . . 30.117 . 4.213 . 1.775 . -2.290 -0.345 -0.289 5 . 31030 LYN CE CE CE CE . C . . N 0 . . . 1 N N . . . . 30.881 . 5.156 . 0.843 . -3.574 0.211 0.331 6 . 31030 LYN NZ NZ NZ NZ . N . . N 1 . . . 1 N N . . . . 31.021 . 6.490 . 1.492 . -4.739 -0.383 -0.339 7 . 31030 LYN C C C C . C . . N 0 . . . 1 N N . . . . 33.595 . 0.769 . 2.518 . 2.680 -0.301 -0.038 8 . 31030 LYN O O O O . O . . N 0 . . . 1 N N . . . . 34.193 . 1.593 . 3.181 . 3.343 0.270 -0.878 9 . 31030 LYN NT NT NT NT . N . . N 0 . . . 1 N N . . . . 33.975 . -0.479 . 2.535 . 3.070 -1.505 0.425 10 . 31030 LYN H H H HN . H . . N 0 . . . 1 N N . . . . 31.420 . -0.668 . 2.191 . 1.520 1.890 -0.780 11 . 31030 LYN H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 30.636 . 0.246 . 0.983 . 0.553 2.147 0.492 12 . 31030 LYN HA HA HA HA . H . . N 0 . . . 1 N N . . . . 32.745 . 1.507 . 0.689 . 1.346 0.166 1.561 13 . 31030 LYN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 32.301 . 3.138 . 2.516 . 0.233 -0.036 -1.273 14 . 31030 LYN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 31.240 . 1.958 . 3.286 . 0.230 -1.365 -0.088 15 . 31030 LYN HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . 29.621 . 2.132 . 1.614 . -1.104 0.028 1.470 16 . 31030 LYN HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . 30.781 . 2.693 . 0.410 . -1.101 1.356 0.286 17 . 31030 LYN HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . 30.384 . 4.428 . 2.798 . -2.263 -0.099 -1.350 18 . 31030 LYN HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . 29.054 . 4.357 . 1.641 . -2.267 -1.428 -0.166 19 . 31030 LYN HE2 HE2 HE2 HE1 . H . . N 0 . . . 1 N N . . . . 30.340 . 5.262 . -0.085 . -3.601 -0.035 1.393 20 . 31030 LYN HE3 HE3 HE3 HE2 . H . . N 0 . . . 1 N N . . . . 31.861 . 4.748 . 0.644 . -3.597 1.294 0.208 21 . 31030 LYN HZ1 HZ1 HZ1 HZ1 . H . . N 0 . . . 1 N N . . . . 31.453 . 7.158 . 0.823 . -4.714 -0.156 -1.322 22 . 31030 LYN HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . 31.624 . 6.403 . 2.336 . -4.717 -1.386 -0.225 23 . 31030 LYN HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . 30.083 . 6.841 . 1.770 . -5.585 -0.017 0.070 24 . 31030 LYN HNT1 HNT1 HNT1 H1 . H . . N 0 . . . 0 N N . . . . 33.494 . -1.145 . 2.001 . 2.539 -1.961 1.096 25 . 31030 LYN HNT2 HNT2 HNT2 H2 . H . . N 0 . . . 0 N N . . . . 34.741 . -0.751 . 3.082 . 3.881 -1.915 0.087 26 . 31030 LYN 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 N N 1 . 31030 LYN 2 . SING N H N N 2 . 31030 LYN 3 . SING N H2 N N 3 . 31030 LYN 4 . SING CA CB N N 4 . 31030 LYN 5 . SING CA C N N 5 . 31030 LYN 6 . SING CA HA N N 6 . 31030 LYN 7 . SING CB CG N N 7 . 31030 LYN 8 . SING CB HB2 N N 8 . 31030 LYN 9 . SING CB HB3 N N 9 . 31030 LYN 10 . SING CG CD N N 10 . 31030 LYN 11 . SING CG HG2 N N 11 . 31030 LYN 12 . SING CG HG3 N N 12 . 31030 LYN 13 . SING CD CE N N 13 . 31030 LYN 14 . SING CD HD2 N N 14 . 31030 LYN 15 . SING CD HD3 N N 15 . 31030 LYN 16 . SING CE NZ N N 16 . 31030 LYN 17 . SING CE HE2 N N 17 . 31030 LYN 18 . SING CE HE3 N N 18 . 31030 LYN 19 . SING NZ HZ1 N N 19 . 31030 LYN 20 . SING NZ HZ2 N N 20 . 31030 LYN 21 . SING NZ HZ3 N N 21 . 31030 LYN 22 . DOUB C O N N 22 . 31030 LYN 23 . SING C NT N N 23 . 31030 LYN 24 . SING NT HNT1 N N 24 . 31030 LYN 25 . SING NT HNT2 N N 25 . 31030 LYN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31030 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-2H] Tris, 100 mM sodium chloride, 0.75 mM peptide, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Tris [U-2H] . . . . . . 20 . . mM . . . . 31030 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31030 1 3 peptide 'natural abundance' . . 1 $entity_1 . . 0.75 . . mM . . . . 31030 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31030 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 31030 1 pH 7.4 . pH 31030 1 pressure 1 . atm 31030 1 temperature 298 . K 31030 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31030 _Software.ID 1 _Software.Type . _Software.Name GROMACS _Software.Version 5.0.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mark Abraham, Berk Hess, David van der Spoel, and Erik Lindahl' . . 31030 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31030 1 'structure calculation' . 31030 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31030 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31030 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31030 2 'peak picking' . 31030 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31030 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31030 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 31030 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 31030 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31030 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31030 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31030 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31030 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31030 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31030 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31030 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31030 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31030 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 COSY' . . . 31030 1 2 '2D 1H-1H TOCSY' . . . 31030 1 3 '2D 1H-1H NOESY' . . . 31030 1 4 '2D 1H-1H NOESY' . . . 31030 1 5 '2D 1H-13C HSQC aliphatic' . . . 31030 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 BVK H1 H 1 8.237 0.003 . 1 . . 150 . A 1 BVK H1 . 31030 1 2 . 1 . 1 1 1 BVK H2 H 1 8.237 0.003 . 1 . . 150 . A 1 BVK H2 . 31030 1 3 . 1 . 1 1 1 BVK H3 H 1 8.237 0.003 . 1 . . 150 . A 1 BVK H3 . 31030 1 4 . 1 . 1 1 1 BVK H4 H 1 7.348 0.006 . 1 . . 159 . A 1 BVK H4 . 31030 1 5 . 1 . 1 1 1 BVK H5 H 1 7.383 0.006 . 1 . . 161 . A 1 BVK H5 . 31030 1 6 . 1 . 1 1 1 BVK H6 H 1 7.383 0.006 . 1 . . 161 . A 1 BVK H6 . 31030 1 7 . 1 . 1 1 1 BVK H7 H 1 7.348 0.006 . 1 . . 159 . A 1 BVK H7 . 31030 1 8 . 1 . 1 1 1 BVK H8 H 1 3.188 0.005 . 2 . . 147 . A 1 BVK H8 . 31030 1 9 . 1 . 1 1 1 BVK H9 H 1 2.887 0.006 . 2 . . 149 . A 1 BVK H9 . 31030 1 10 . 1 . 1 1 1 BVK H11 H 1 3.691 0.01 . 1 . . 175 . A 1 BVK H11 . 31030 1 11 . 1 . 1 1 1 BVK C2 C 13 132.616 . . 1 . . 160 . A 1 BVK C2 . 31030 1 12 . 1 . 1 1 1 BVK C3 C 13 131.901 . . 1 . . 162 . A 1 BVK C3 . 31030 1 13 . 1 . 1 1 1 BVK C5 C 13 131.901 . . 1 . . 162 . A 1 BVK C5 . 31030 1 14 . 1 . 1 1 1 BVK C6 C 13 132.616 . . 1 . . 160 . A 1 BVK C6 . 31030 1 15 . 1 . 1 1 1 BVK CA C 13 44.265 0.031 . 1 . . 174 . A 1 BVK CA . 31030 1 16 . 1 . 1 2 2 SER H H 1 8.455 0.005 . 1 . . 50 . A 2 SER H . 31030 1 17 . 1 . 1 2 2 SER HA H 1 4.464 0.017 . 1 . . 48 . A 2 SER HA . 31030 1 18 . 1 . 1 2 2 SER HB2 H 1 3.906 0.024 . 2 . . 47 . A 2 SER HB2 . 31030 1 19 . 1 . 1 2 2 SER HB3 H 1 3.955 0.017 . 2 . . 45 . A 2 SER HB3 . 31030 1 20 . 1 . 1 2 2 SER CA C 13 58.501 . . 1 . . 49 . A 2 SER CA . 31030 1 21 . 1 . 1 2 2 SER CB C 13 63.958 0.006 . 1 . . 46 . A 2 SER CB . 31030 1 22 . 1 . 1 3 3 LEU H H 1 7.773 0.009 . 1 . . 37 . A 3 LEU H . 31030 1 23 . 1 . 1 3 3 LEU HA H 1 3.792 0.013 . 1 . . 43 . A 3 LEU HA . 31030 1 24 . 1 . 1 3 3 LEU HB2 H 1 1.564 0.017 . 2 . . 200 . A 3 LEU HB2 . 31030 1 25 . 1 . 1 3 3 LEU HB3 H 1 1.168 0.001 . 2 . . 298 . A 3 LEU HB2 . 31030 1 26 . 1 . 1 3 3 LEU HG H 1 1.814 0.003 . 1 . . 39 . A 3 LEU HG . 31030 1 27 . 1 . 1 3 3 LEU HD11 H 1 0.834 0.005 . 2 . . 33 . A 3 LEU HD11 . 31030 1 28 . 1 . 1 3 3 LEU HD12 H 1 0.834 0.005 . 2 . . 33 . A 3 LEU HD12 . 31030 1 29 . 1 . 1 3 3 LEU HD13 H 1 0.834 0.005 . 2 . . 33 . A 3 LEU HD13 . 31030 1 30 . 1 . 1 3 3 LEU HD21 H 1 0.834 0.007 . 2 . . 35 . A 3 LEU HD21 . 31030 1 31 . 1 . 1 3 3 LEU HD22 H 1 0.834 0.007 . 2 . . 35 . A 3 LEU HD22 . 31030 1 32 . 1 . 1 3 3 LEU HD23 H 1 0.834 0.007 . 2 . . 35 . A 3 LEU HD23 . 31030 1 33 . 1 . 1 3 3 LEU CA C 13 64.519 . . 1 . . 44 . A 3 LEU CA . 31030 1 34 . 1 . 1 3 3 LEU CB C 13 41.909 0.03 . 1 . . 201 . A 3 LEU CB . 31030 1 35 . 1 . 1 3 3 LEU CG C 13 29.293 . . 1 . . 194 . A 3 LEU CG . 31030 1 36 . 1 . 1 3 3 LEU CD1 C 13 22.234 . . 2 . . 34 . A 3 LEU CD1 . 31030 1 37 . 1 . 1 3 3 LEU CD2 C 13 17.530 . . 2 . . 36 . A 3 LEU CD2 . 31030 1 38 . 1 . 1 4 4 GLU H H 1 8.291 0.004 . 1 . . 116 . A 4 GLU H . 31030 1 39 . 1 . 1 4 4 GLU HA H 1 3.879 0.009 . 1 . . 114 . A 4 GLU HA . 31030 1 40 . 1 . 1 4 4 GLU HB2 H 1 1.619 0.004 . 2 . . 119 . A 4 GLU HB2 . 31030 1 41 . 1 . 1 4 4 GLU HB3 H 1 1.619 0.004 . 2 . . 117 . A 4 GLU HB3 . 31030 1 42 . 1 . 1 4 4 GLU HG2 H 1 2.153 0.005 . 1 . . 113 . A 4 GLU HG2 . 31030 1 43 . 1 . 1 4 4 GLU HG3 H 1 2.153 0.005 . 1 . . 111 . A 4 GLU HG3 . 31030 1 44 . 1 . 1 4 4 GLU CA C 13 59.544 . . 1 . . 115 . A 4 GLU CA . 31030 1 45 . 1 . 1 4 4 GLU CB C 13 29.248 . . 1 . . 118 . A 4 GLU CB . 31030 1 46 . 1 . 1 4 4 GLU CG C 13 37.079 . . 1 . . 112 . A 4 GLU CG . 31030 1 47 . 1 . 1 5 5 GLN H H 1 7.387 0.004 . 1 . . 100 . A 5 GLN H . 31030 1 48 . 1 . 1 5 5 GLN HA H 1 4.073 0.01 . 1 . . 98 . A 5 GLN HA . 31030 1 49 . 1 . 1 5 5 GLN HB2 H 1 1.337 0.005 . 2 . . 106 . A 5 GLN HB2 . 31030 1 50 . 1 . 1 5 5 GLN HB3 H 1 1.495 0.02 . 2 . . 105 . A 5 GLN HB3 . 31030 1 51 . 1 . 1 5 5 GLN HG2 H 1 1.855 0.012 . 2 . . 103 . A 5 GLN HG2 . 31030 1 52 . 1 . 1 5 5 GLN HG3 H 1 1.902 0.013 . 2 . . 101 . A 5 GLN HG3 . 31030 1 53 . 1 . 1 5 5 GLN HE21 H 1 7.483 0.016 . 1 . . 256 . A 5 GLN HE21 . 31030 1 54 . 1 . 1 5 5 GLN HE22 H 1 6.835 0.011 . 1 . . 257 . A 5 GLN HE22 . 31030 1 55 . 1 . 1 5 5 GLN CA C 13 58.694 . . 1 . . 99 . A 5 GLN CA . 31030 1 56 . 1 . 1 5 5 GLN CB C 13 24.923 0.021 . 1 . . 104 . A 5 GLN CB . 31030 1 57 . 1 . 1 5 5 GLN CG C 13 32.788 0.003 . 1 . . 102 . A 5 GLN CG . 31030 1 58 . 1 . 1 6 6 GLU H H 1 8.101 0.007 . 1 . . 89 . A 6 GLU H . 31030 1 59 . 1 . 1 6 6 GLU HA H 1 4.203 0.012 . 1 . . 96 . A 6 GLU HA . 31030 1 60 . 1 . 1 6 6 GLU HB2 H 1 1.983 0.013 . 1 . . 95 . A 6 GLU HB2 . 31030 1 61 . 1 . 1 6 6 GLU HB3 H 1 1.983 0.013 . 1 . . 93 . A 6 GLU HB3 . 31030 1 62 . 1 . 1 6 6 GLU HG2 H 1 2.310 0.011 . 2 . . 92 . A 6 GLU HG2 . 31030 1 63 . 1 . 1 6 6 GLU HG3 H 1 2.310 0.011 . 2 . . 90 . A 6 GLU HG3 . 31030 1 64 . 1 . 1 6 6 GLU CA C 13 57.107 . . 1 . . 97 . A 6 GLU CA . 31030 1 65 . 1 . 1 6 6 GLU CB C 13 29.325 . . 1 . . 94 . A 6 GLU CB . 31030 1 66 . 1 . 1 6 6 GLU CG C 13 34.171 . . 1 . . 91 . A 6 GLU CG . 31030 1 67 . 1 . 1 7 7 TRP H H 1 8.279 0.006 . 1 . . 57 . A 7 TRP H . 31030 1 68 . 1 . 1 7 7 TRP HA H 1 4.472 0.009 . 1 . . 65 . A 7 TRP HA . 31030 1 69 . 1 . 1 7 7 TRP HB2 H 1 3.247 0.006 . 2 . . 62 . A 7 TRP HB2 . 31030 1 70 . 1 . 1 7 7 TRP HB3 H 1 3.362 0.01 . 2 . . 60 . A 7 TRP HB3 . 31030 1 71 . 1 . 1 7 7 TRP HD1 H 1 7.188 0.005 . 1 . . 59 . A 7 TRP HD1 . 31030 1 72 . 1 . 1 7 7 TRP HE1 H 1 9.967 0.001 . 1 . . 58 . A 7 TRP HE1 . 31030 1 73 . 1 . 1 7 7 TRP HE3 H 1 7.130 0.006 . 1 . . 87 . A 7 TRP HE3 . 31030 1 74 . 1 . 1 7 7 TRP HZ2 H 1 7.417 0.006 . 1 . . 80 . A 7 TRP HZ2 . 31030 1 75 . 1 . 1 7 7 TRP HZ3 H 1 7.614 0.01 . 1 . . 82 . A 7 TRP HZ3 . 31030 1 76 . 1 . 1 7 7 TRP HH2 H 1 7.135 0.003 . 1 . . 81 . A 7 TRP HH2 . 31030 1 77 . 1 . 1 7 7 TRP CA C 13 59.279 . . 1 . . 64 . A 7 TRP CA . 31030 1 78 . 1 . 1 7 7 TRP CB C 13 29.283 0.041 . 1 . . 61 . A 7 TRP CB . 31030 1 79 . 1 . 1 7 7 TRP CD1 C 13 126.987 . . 1 . . 86 . A 7 TRP CD1 . 31030 1 80 . 1 . 1 7 7 TRP CE3 C 13 124.386 . . 1 . . 88 . A 7 TRP CE3 . 31030 1 81 . 1 . 1 7 7 TRP CZ2 C 13 114.521 . . 1 . . 84 . A 7 TRP CZ2 . 31030 1 82 . 1 . 1 7 7 TRP CZ3 C 13 121.267 . . 1 . . 83 . A 7 TRP CZ3 . 31030 1 83 . 1 . 1 7 7 TRP CH2 C 13 121.916 . . 1 . . 85 . A 7 TRP CH2 . 31030 1 84 . 1 . 1 8 8 AIB H H 1 8.099 0.004 . 1 . . 254 . A 8 AIB H . 31030 1 85 . 1 . 1 8 8 AIB CB1 C 13 28.287 . . 1 . . 154 . A 8 AIB CB1 . 31030 1 86 . 1 . 1 8 8 AIB CB2 C 13 25.648 . . 1 . . 152 . A 8 AIB CB2 . 31030 1 87 . 1 . 1 8 8 AIB HB11 H 1 1.433 0.008 . 2 . . 153 . A 8 AIB HB11 . 31030 1 88 . 1 . 1 8 8 AIB HB21 H 1 1.337 0.005 . 2 . . 151 . A 8 AIB HB21 . 31030 1 89 . 1 . 1 9 9 LYS H H 1 8.377 0.009 . 1 . . 218 . A 9 LYS H . 31030 1 90 . 1 . 1 9 9 LYS HA H 1 4.110 0.014 . 1 . . 184 . A 9 LYS HA . 31030 1 91 . 1 . 1 9 9 LYS HB2 H 1 1.796 0.013 . 1 . . 229 . A 9 LYS HB2 . 31030 1 92 . 1 . 1 9 9 LYS HB3 H 1 1.796 0.013 . 1 . . 227 . A 9 LYS HB3 . 31030 1 93 . 1 . 1 9 9 LYS HG2 H 1 2.238 0.002 . 2 . . 189 . A 9 LYS HG2 . 31030 1 94 . 1 . 1 9 9 LYS HG3 H 1 2.231 0.004 . 2 . . 187 . A 9 LYS HG3 . 31030 1 95 . 1 . 1 9 9 LYS HD2 H 1 1.912 0.005 . 2 . . 192 . A 9 LYS HD2 . 31030 1 96 . 1 . 1 9 9 LYS HD3 H 1 2.238 0.001 . 2 . . 190 . A 9 LYS HD3 . 31030 1 97 . 1 . 1 9 9 LYS HE2 H 1 2.972 . . 1 . . 226 . A 9 LYS HE2 . 31030 1 98 . 1 . 1 9 9 LYS HE3 H 1 2.972 . . 1 . . 224 . A 9 LYS HE3 . 31030 1 99 . 1 . 1 9 9 LYS CA C 13 58.298 . . 1 . . 185 . A 9 LYS CA . 31030 1 100 . 1 . 1 9 9 LYS CB C 13 33.193 . . 1 . . 228 . A 9 LYS CB . 31030 1 101 . 1 . 1 9 9 LYS CG C 13 36.458 . . 1 . . 188 . A 9 LYS CG . 31030 1 102 . 1 . 1 9 9 LYS CD C 13 29.565 0.012 . 1 . . 191 . A 9 LYS CD . 31030 1 103 . 1 . 1 9 9 LYS CE C 13 42.157 . . 1 . . 225 . A 9 LYS CE . 31030 1 104 . 1 . 1 10 10 ILE H H 1 8.381 0.004 . 1 . . 12 . A 10 ILE H . 31030 1 105 . 1 . 1 10 10 ILE HA H 1 3.787 0.003 . 1 . . 10 . A 10 ILE HA . 31030 1 106 . 1 . 1 10 10 ILE HB H 1 1.738 0.003 . 1 . . 8 . A 10 ILE HB . 31030 1 107 . 1 . 1 10 10 ILE HG12 H 1 1.168 0.003 . 2 . . 199 . A 10 ILE HG12 . 31030 1 108 . 1 . 1 10 10 ILE HG13 H 1 1.557 0.004 . 2 . . 197 . A 10 ILE HG13 . 31030 1 109 . 1 . 1 10 10 ILE HG21 H 1 0.263 0.005 . 1 . . 3 . A 10 ILE HG21 . 31030 1 110 . 1 . 1 10 10 ILE HG22 H 1 0.263 0.005 . 1 . . 3 . A 10 ILE HG22 . 31030 1 111 . 1 . 1 10 10 ILE HG23 H 1 0.263 0.005 . 1 . . 3 . A 10 ILE HG23 . 31030 1 112 . 1 . 1 10 10 ILE HD11 H 1 0.838 0.004 . 1 . . 1 . A 10 ILE HD11 . 31030 1 113 . 1 . 1 10 10 ILE HD12 H 1 0.838 0.004 . 1 . . 1 . A 10 ILE HD12 . 31030 1 114 . 1 . 1 10 10 ILE HD13 H 1 0.838 0.004 . 1 . . 1 . A 10 ILE HD13 . 31030 1 115 . 1 . 1 10 10 ILE CA C 13 63.737 . . 1 . . 11 . A 10 ILE CA . 31030 1 116 . 1 . 1 10 10 ILE CB C 13 32.130 . . 1 . . 9 . A 10 ILE CB . 31030 1 117 . 1 . 1 10 10 ILE CG1 C 13 28.338 0.005 . 1 . . 198 . A 10 ILE CG1 . 31030 1 118 . 1 . 1 10 10 ILE CG2 C 13 20.485 . . 1 . . 4 . A 10 ILE CG2 . 31030 1 119 . 1 . 1 10 10 ILE CD1 C 13 13.023 . . 1 . . 2 . A 10 ILE CD1 . 31030 1 120 . 1 . 1 11 11 GLU H H 1 8.727 0.003 . 1 . . 22 . A 11 GLU H . 31030 1 121 . 1 . 1 11 11 GLU HA H 1 3.943 0.006 . 1 . . 14 . A 11 GLU HA . 31030 1 122 . 1 . 1 11 11 GLU HB2 H 1 1.996 0.013 . 1 . . 18 . A 11 GLU HB2 . 31030 1 123 . 1 . 1 11 11 GLU HB3 H 1 1.996 0.013 . 1 . . 16 . A 11 GLU HB3 . 31030 1 124 . 1 . 1 11 11 GLU HG2 H 1 2.191 0.019 . 2 . . 21 . A 11 GLU HG2 . 31030 1 125 . 1 . 1 11 11 GLU HG3 H 1 2.341 0.008 . 2 . . 19 . A 11 GLU HG3 . 31030 1 126 . 1 . 1 11 11 GLU CA C 13 59.449 . . 1 . . 15 . A 11 GLU CA . 31030 1 127 . 1 . 1 11 11 GLU CB C 13 29.758 . . 1 . . 17 . A 11 GLU CB . 31030 1 128 . 1 . 1 11 11 GLU CG C 13 36.578 0.001 . 1 . . 20 . A 11 GLU CG . 31030 1 129 . 1 . 1 12 12 CYS H H 1 7.572 0.007 . 1 . . 72 . A 12 CYS H . 31030 1 130 . 1 . 1 12 12 CYS HA H 1 4.435 0.007 . 1 . . 70 . A 12 CYS HA . 31030 1 131 . 1 . 1 12 12 CYS HB2 H 1 3.372 0.003 . 2 . . 69 . A 12 CYS HB2 . 31030 1 132 . 1 . 1 12 12 CYS HB3 H 1 2.956 0.005 . 2 . . 67 . A 12 CYS HB3 . 31030 1 133 . 1 . 1 12 12 CYS CA C 13 57.054 . . 1 . . 71 . A 12 CYS CA . 31030 1 134 . 1 . 1 12 12 CYS CB C 13 39.310 0.012 . 1 . . 68 . A 12 CYS CB . 31030 1 135 . 1 . 1 13 13 GLU H H 1 8.287 0.007 . 1 . . 230 . A 13 GLU H . 31030 1 136 . 1 . 1 13 13 GLU HA H 1 4.208 0.008 . 1 . . 232 . A 13 GLU HA . 31030 1 137 . 1 . 1 13 13 GLU HB2 H 1 2.043 0.01 . 1 . . 238 . A 13 GLU HB2 . 31030 1 138 . 1 . 1 13 13 GLU HB3 H 1 2.043 0.01 . 1 . . 236 . A 13 GLU HB3 . 31030 1 139 . 1 . 1 13 13 GLU HG2 H 1 2.235 0.003 . 1 . . 235 . A 13 GLU HG2 . 31030 1 140 . 1 . 1 13 13 GLU HG3 H 1 2.235 0.003 . 1 . . 233 . A 13 GLU HG3 . 31030 1 141 . 1 . 1 13 13 GLU CA C 13 57.866 . . 1 . . 231 . A 13 GLU CA . 31030 1 142 . 1 . 1 13 13 GLU CB C 13 29.804 . . 1 . . 237 . A 13 GLU CB . 31030 1 143 . 1 . 1 13 13 GLU CG C 13 36.458 . . 1 . . 234 . A 13 GLU CG . 31030 1 144 . 1 . 1 14 14 VAL H H 1 8.451 0.004 . 1 . . 31 . A 14 VAL H . 31030 1 145 . 1 . 1 14 14 VAL HA H 1 4.225 0.006 . 1 . . 29 . A 14 VAL HA . 31030 1 146 . 1 . 1 14 14 VAL HB H 1 1.578 0.011 . 1 . . 27 . A 14 VAL HB . 31030 1 147 . 1 . 1 14 14 VAL HG11 H 1 0.887 0.003 . 2 . . 23 . A 14 VAL HG11 . 31030 1 148 . 1 . 1 14 14 VAL HG12 H 1 0.887 0.003 . 2 . . 23 . A 14 VAL HG12 . 31030 1 149 . 1 . 1 14 14 VAL HG13 H 1 0.887 0.003 . 2 . . 23 . A 14 VAL HG13 . 31030 1 150 . 1 . 1 14 14 VAL HG21 H 1 0.821 0.011 . 2 . . 25 . A 14 VAL HG21 . 31030 1 151 . 1 . 1 14 14 VAL HG22 H 1 0.821 0.011 . 2 . . 25 . A 14 VAL HG22 . 31030 1 152 . 1 . 1 14 14 VAL HG23 H 1 0.821 0.011 . 2 . . 25 . A 14 VAL HG23 . 31030 1 153 . 1 . 1 14 14 VAL CA C 13 56.444 . . 1 . . 30 . A 14 VAL CA . 31030 1 154 . 1 . 1 14 14 VAL CB C 13 27.039 . . 1 . . 28 . A 14 VAL CB . 31030 1 155 . 1 . 1 14 14 VAL CG1 C 13 24.921 . . 2 . . 24 . A 14 VAL CG1 . 31030 1 156 . 1 . 1 14 14 VAL CG2 C 13 23.511 . . 2 . . 26 . A 14 VAL CG2 . 31030 1 157 . 1 . 1 15 15 TYR H H 1 7.108 0.018 . 1 . . 183 . A 15 TYR H . 31030 1 158 . 1 . 1 15 15 TYR HA H 1 4.625 0.012 . 1 . . 180 . A 15 TYR HA . 31030 1 159 . 1 . 1 15 15 TYR HB2 H 1 3.100 0.002 . 2 . . 179 . A 15 TYR HB2 . 31030 1 160 . 1 . 1 15 15 TYR HB3 H 1 3.333 0.004 . 2 . . 177 . A 15 TYR HB3 . 31030 1 161 . 1 . 1 15 15 TYR HD1 H 1 7.127 0.004 . 1 . . 155 . A 15 TYR HD1 . 31030 1 162 . 1 . 1 15 15 TYR HD2 H 1 7.127 0.004 . 1 . . 155 . A 15 TYR HD2 . 31030 1 163 . 1 . 1 15 15 TYR HE1 H 1 6.822 0.002 . 1 . . 157 . A 15 TYR HE1 . 31030 1 164 . 1 . 1 15 15 TYR HE2 H 1 6.822 0.002 . 1 . . 157 . A 15 TYR HE2 . 31030 1 165 . 1 . 1 15 15 TYR CA C 13 58.563 . . 1 . . 181 . A 15 TYR CA . 31030 1 166 . 1 . 1 15 15 TYR CB C 13 38.648 0.013 . 1 . . 178 . A 15 TYR CB . 31030 1 167 . 1 . 1 15 15 TYR CD1 C 13 133.037 . . 1 . . 156 . A 15 TYR CD1 . 31030 1 168 . 1 . 1 15 15 TYR CD2 C 13 133.037 . . 1 . . 156 . A 15 TYR CD2 . 31030 1 169 . 1 . 1 15 15 TYR CE1 C 13 118.452 . . 1 . . 158 . A 15 TYR CE1 . 31030 1 170 . 1 . 1 15 15 TYR CE2 C 13 118.452 . . 1 . . 158 . A 15 TYR CE2 . 31030 1 171 . 1 . 1 16 16 GLY H H 1 7.585 0.01 . 1 . . 55 . A 16 GLY H . 31030 1 172 . 1 . 1 16 16 GLY HA2 H 1 3.968 0.017 . 2 . . 54 . A 16 GLY HA2 . 31030 1 173 . 1 . 1 16 16 GLY HA3 H 1 4.034 0.013 . 2 . . 52 . A 16 GLY HA3 . 31030 1 174 . 1 . 1 16 16 GLY CA C 13 46.635 0.007 . 1 . . 53 . A 16 GLY CA . 31030 1 175 . 1 . 1 17 17 LYS H H 1 8.081 0.008 . 1 . . 120 . A 17 LYS H . 31030 1 176 . 1 . 1 17 17 LYS HA H 1 4.509 0.014 . 1 . . 122 . A 17 LYS HA . 31030 1 177 . 1 . 1 17 17 LYS HB2 H 1 1.766 0.018 . 2 . . 109 . A 17 LYS HB2 . 31030 1 178 . 1 . 1 17 17 LYS HB3 H 1 1.618 0.007 . 2 . . 107 . A 17 LYS HB3 . 31030 1 179 . 1 . 1 17 17 LYS HG2 H 1 1.281 0.008 . 2 . . 132 . A 17 LYS HG2 . 31030 1 180 . 1 . 1 17 17 LYS HG3 H 1 1.343 0.007 . 2 . . 130 . A 17 LYS HG3 . 31030 1 181 . 1 . 1 17 17 LYS HD2 H 1 1.619 0.004 . 2 . . 128 . A 17 LYS HD2 . 31030 1 182 . 1 . 1 17 17 LYS HD3 H 1 1.620 0.004 . 2 . . 127 . A 17 LYS HD3 . 31030 1 183 . 1 . 1 17 17 LYS HE2 H 1 2.950 0.005 . 1 . . 126 . A 17 LYS HE2 . 31030 1 184 . 1 . 1 17 17 LYS HE3 H 1 2.950 0.005 . 1 . . 125 . A 17 LYS HE3 . 31030 1 185 . 1 . 1 17 17 LYS CA C 13 55.289 . . 1 . . 123 . A 17 LYS CA . 31030 1 186 . 1 . 1 17 17 LYS CB C 13 31.958 0.01 . 1 . . 108 . A 17 LYS CB . 31030 1 187 . 1 . 1 17 17 LYS CG C 13 24.441 0.026 . 1 . . 131 . A 17 LYS CG . 31030 1 188 . 1 . 1 17 17 LYS CD C 13 29.248 . . 1 . . 129 . A 17 LYS CD . 31030 1 189 . 1 . 1 17 17 LYS CE C 13 42.125 . . 1 . . 124 . A 17 LYS CE . 31030 1 190 . 1 . 1 18 18 CYS H H 1 7.089 0.004 . 1 . . 79 . A 18 CYS H . 31030 1 191 . 1 . 1 18 18 CYS HA H 1 4.628 0.01 . 1 . . 73 . A 18 CYS HA . 31030 1 192 . 1 . 1 18 18 CYS HB2 H 1 3.104 0.006 . 2 . . 77 . A 18 CYS HB2 . 31030 1 193 . 1 . 1 18 18 CYS HB3 H 1 3.336 0.009 . 2 . . 75 . A 18 CYS HB3 . 31030 1 194 . 1 . 1 18 18 CYS CA C 13 58.486 . . 1 . . 74 . A 18 CYS CA . 31030 1 195 . 1 . 1 18 18 CYS CB C 13 38.608 0.009 . 1 . . 76 . A 18 CYS CB . 31030 1 196 . 1 . 1 19 19 PRO HA H 1 4.383 0.003 . 1 . . 133 . A 19 PRO HA . 31030 1 197 . 1 . 1 19 19 PRO HB2 H 1 2.285 0.013 . 2 . . 138 . A 19 PRO HB2 . 31030 1 198 . 1 . 1 19 19 PRO HB3 H 1 1.858 0.01 . 2 . . 140 . A 19 PRO HB3 . 31030 1 199 . 1 . 1 19 19 PRO HG2 H 1 2.009 0.005 . 1 . . 163 . A 19 PRO HG2 . 31030 1 200 . 1 . 1 19 19 PRO HG3 H 1 2.009 0.005 . 1 . . 165 . A 19 PRO HG3 . 31030 1 201 . 1 . 1 19 19 PRO HD2 H 1 3.782 0.005 . 2 . . 135 . A 19 PRO HD2 . 31030 1 202 . 1 . 1 19 19 PRO HD3 H 1 3.617 0.012 . 2 . . 137 . A 19 PRO HD3 . 31030 1 203 . 1 . 1 19 19 PRO CA C 13 62.879 . . 1 . . 134 . A 19 PRO CA . 31030 1 204 . 1 . 1 19 19 PRO CB C 13 32.092 0.026 . 1 . . 139 . A 19 PRO CB . 31030 1 205 . 1 . 1 19 19 PRO CG C 13 27.390 . . 1 . . 164 . A 19 PRO CG . 31030 1 206 . 1 . 1 19 19 PRO CD C 13 50.504 0.017 . 1 . . 136 . A 19 PRO CD . 31030 1 207 . 1 . 1 20 20 PRO HA H 1 4.687 0.002 . 1 . . 166 . A 20 PRO HA . 31030 1 208 . 1 . 1 20 20 PRO HB2 H 1 1.877 0.005 . 2 . . 141 . A 20 PRO HB2 . 31030 1 209 . 1 . 1 20 20 PRO HB3 H 1 2.334 0.009 . 2 . . 143 . A 20 PRO HB3 . 31030 1 210 . 1 . 1 20 20 PRO HG2 H 1 2.058 . . 1 . . 172 . A 20 PRO HG2 . 31030 1 211 . 1 . 1 20 20 PRO HG3 H 1 2.058 . . 1 . . 173 . A 20 PRO HG3 . 31030 1 212 . 1 . 1 20 20 PRO HD2 H 1 3.777 0.001 . 2 . . 168 . A 20 PRO HD2 . 31030 1 213 . 1 . 1 20 20 PRO HD3 H 1 3.674 0.005 . 2 . . 170 . A 20 PRO HD3 . 31030 1 214 . 1 . 1 20 20 PRO CA C 13 61.601 . . 1 . . 167 . A 20 PRO CA . 31030 1 215 . 1 . 1 20 20 PRO CB C 13 30.836 0.016 . 1 . . 142 . A 20 PRO CB . 31030 1 216 . 1 . 1 20 20 PRO CG C 13 29.804 . . 1 . . 171 . A 20 PRO CG . 31030 1 217 . 1 . 1 20 20 PRO CD C 13 50.520 0.002 . 1 . . 169 . A 20 PRO CD . 31030 1 218 . 1 . 1 21 21 LYS H H 1 8.383 0.008 . 1 . . 203 . A 21 LYS H . 31030 1 219 . 1 . 1 21 21 LYS HA H 1 4.243 0.008 . 1 . . 204 . A 21 LYS HA . 31030 1 220 . 1 . 1 21 21 LYS HB2 H 1 1.741 0.01 . 1 . . 214 . A 21 LYS HB2 . 31030 1 221 . 1 . 1 21 21 LYS HB3 H 1 1.741 0.01 . 1 . . 212 . A 21 LYS HB3 . 31030 1 222 . 1 . 1 21 21 LYS HG2 H 1 1.431 0.0 . 1 . . 211 . A 21 LYS HG2 . 31030 1 223 . 1 . 1 21 21 LYS HG3 H 1 1.431 0.0 . 1 . . 209 . A 21 LYS HG3 . 31030 1 224 . 1 . 1 21 21 LYS HD2 H 1 1.661 . . 1 . . 217 . A 21 LYS HD2 . 31030 1 225 . 1 . 1 21 21 LYS HD3 H 1 1.661 . . 1 . . 215 . A 21 LYS HD3 . 31030 1 226 . 1 . 1 21 21 LYS HE2 H 1 2.972 . . 1 . . 208 . A 21 LYS HE2 . 31030 1 227 . 1 . 1 21 21 LYS HE3 H 1 2.972 . . 1 . . 206 . A 21 LYS HE3 . 31030 1 228 . 1 . 1 21 21 LYS CA C 13 56.223 . . 1 . . 205 . A 21 LYS CA . 31030 1 229 . 1 . 1 21 21 LYS CB C 13 33.153 . . 1 . . 213 . A 21 LYS CB . 31030 1 230 . 1 . 1 21 21 LYS CG C 13 24.783 . . 1 . . 210 . A 21 LYS CG . 31030 1 231 . 1 . 1 21 21 LYS CD C 13 29.215 . . 1 . . 216 . A 21 LYS CD . 31030 1 232 . 1 . 1 21 21 LYS CE C 13 42.157 . . 1 . . 207 . A 21 LYS CE . 31030 1 233 . 1 . 1 22 22 LYN H H 1 8.353 . . 1 . . 253 . A 23 LYN H . 31030 1 234 . 1 . 1 22 22 LYN CA C 13 56.136 . . 1 . . 252 . A 23 LYN CA . 31030 1 235 . 1 . 1 22 22 LYN CB C 13 33.193 . . 1 . . 243 . A 23 LYN CB . 31030 1 236 . 1 . 1 22 22 LYN CD C 13 29.215 . . 1 . . 246 . A 23 LYN CD . 31030 1 237 . 1 . 1 22 22 LYN CE C 13 42.157 . . 1 . . 250 . A 23 LYN CE . 31030 1 238 . 1 . 1 22 22 LYN CG C 13 24.783 . . 1 . . 240 . A 23 LYN CG . 31030 1 239 . 1 . 1 22 22 LYN HA H 1 4.254 0.004 . 1 . . 251 . A 23 LYN HA . 31030 1 240 . 1 . 1 22 22 LYN HB2 H 1 1.789 0.007 . 1 . . 242 . A 23 LYN HB2 . 31030 1 241 . 1 . 1 22 22 LYN HB3 H 1 1.789 0.007 . 1 . . 244 . A 23 LYN HB3 . 31030 1 242 . 1 . 1 22 22 LYN HD2 H 1 1.661 . . 1 . . 245 . A 23 LYN HD2 . 31030 1 243 . 1 . 1 22 22 LYN HD3 H 1 1.661 . . 1 . . 247 . A 23 LYN HD3 . 31030 1 244 . 1 . 1 22 22 LYN HE2 H 1 2.972 . . 1 . . 248 . A 23 LYN HE2 . 31030 1 245 . 1 . 1 22 22 LYN HE3 H 1 2.972 . . 1 . . 249 . A 23 LYN HE3 . 31030 1 246 . 1 . 1 22 22 LYN HG2 H 1 1.430 . . 1 . . 239 . A 23 LYN HG2 . 31030 1 247 . 1 . 1 22 22 LYN HG3 H 1 1.430 . . 1 . . 241 . A 23 LYN HG3 . 31030 1 stop_ save_