data_34264 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34264 _Entry.Title ; exendin-4 based dual GLP-1/glucagon receptor agonist ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-25 _Entry.Accession_date 2018-04-25 _Entry.Last_release_date 2018-06-18 _Entry.Original_release_date 2018-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34264 stop_ 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 A. Evers A. . . . 34264 2 M. Kurz M. . . . 34264 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 34264 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34264 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 258 34264 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 . . 2019-08-13 2018-04-25 update BMRB 'update entry citation' 34264 1 . . 2018-06-25 2018-04-25 original author 'original release' 34264 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GDZ . 34264 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34264 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.8b00292 _Citation.PubMed_ID 29879354 _Citation.Full_citation . _Citation.Title ; Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multi-dose Formulations. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 13 _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0151 _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 5580 _Citation.Page_last 5593 _Citation.Year 2018 _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 A. Evers A. . . . 34264 1 2 M. Bossart M. . . . 34264 1 3 S. Pfeiffer-Marek S. . . . 34264 1 4 R. Elvert R. . . . 34264 1 5 H. Schreuder H. A. . . 34264 1 6 M. Kurz M. . . . 34264 1 7 S. Stengelin S. . . . 34264 1 8 M. Lorenz M. . . . 34264 1 9 A. Herling A. . . . 34264 1 10 A. Konkar A. A. . . 34264 1 11 U. Lukasczyk U. . . . 34264 1 12 A. Pfenninger A. . . . 34264 1 13 K. Lorenz K. . . . 34264 1 14 T. Haack T. . . . 34264 1 15 D. Kadereit D. . . . 34264 1 16 M. Wagner M. . . . 34264 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34264 _Assembly.ID 1 _Assembly.Name Exendin-4 _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 entity_1 1 $entity_1 A A yes . . . . . . 34264 1 2 entity_2 2 $entity_EVT B A no . . . . . . 34264 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34264 _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 ; HXQGTFTSDLSKQKDEQRAK LFIEWLXAGGPSSGAPPPSX ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4142.586 _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 . HIS . 34264 1 2 . AIB . 34264 1 3 . GLN . 34264 1 4 . GLY . 34264 1 5 . THR . 34264 1 6 . PHE . 34264 1 7 . THR . 34264 1 8 . SER . 34264 1 9 . ASP . 34264 1 10 . LEU . 34264 1 11 . SER . 34264 1 12 . LYS . 34264 1 13 . GLN . 34264 1 14 . LYS . 34264 1 15 . ASP . 34264 1 16 . GLU . 34264 1 17 . GLN . 34264 1 18 . ARG . 34264 1 19 . ALA . 34264 1 20 . LYS . 34264 1 21 . LEU . 34264 1 22 . PHE . 34264 1 23 . ILE . 34264 1 24 . GLU . 34264 1 25 . TRP . 34264 1 26 . LEU . 34264 1 27 . AIB . 34264 1 28 . ALA . 34264 1 29 . GLY . 34264 1 30 . GLY . 34264 1 31 . PRO . 34264 1 32 . SER . 34264 1 33 . SER . 34264 1 34 . GLY . 34264 1 35 . ALA . 34264 1 36 . PRO . 34264 1 37 . PRO . 34264 1 38 . PRO . 34264 1 39 . SER . 34264 1 40 . NH2 . 34264 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 . HIS 1 1 34264 1 . AIB 2 2 34264 1 . GLN 3 3 34264 1 . GLY 4 4 34264 1 . THR 5 5 34264 1 . PHE 6 6 34264 1 . THR 7 7 34264 1 . SER 8 8 34264 1 . ASP 9 9 34264 1 . LEU 10 10 34264 1 . SER 11 11 34264 1 . LYS 12 12 34264 1 . GLN 13 13 34264 1 . LYS 14 14 34264 1 . ASP 15 15 34264 1 . GLU 16 16 34264 1 . GLN 17 17 34264 1 . ARG 18 18 34264 1 . ALA 19 19 34264 1 . LYS 20 20 34264 1 . LEU 21 21 34264 1 . PHE 22 22 34264 1 . ILE 23 23 34264 1 . GLU 24 24 34264 1 . TRP 25 25 34264 1 . LEU 26 26 34264 1 . AIB 27 27 34264 1 . ALA 28 28 34264 1 . GLY 29 29 34264 1 . GLY 30 30 34264 1 . PRO 31 31 34264 1 . SER 32 32 34264 1 . SER 33 33 34264 1 . GLY 34 34 34264 1 . ALA 35 35 34264 1 . PRO 36 36 34264 1 . PRO 37 37 34264 1 . PRO 38 38 34264 1 . SER 39 39 34264 1 . NH2 40 40 34264 1 stop_ save_ save_entity_EVT _Entity.Sf_category entity _Entity.Sf_framecode entity_EVT _Entity.Entry_ID 34264 _Entity.ID 2 _Entity.BMRB_code EVT _Entity.Name entity_EVT _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID EVT _Entity.Nonpolymer_comp_label $chem_comp_EVT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 514.652 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '(2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid' BMRB 34264 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '(2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid' BMRB 34264 2 EVT 'Three letter code' 34264 2 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 1 EVT $chem_comp_EVT 34264 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34264 _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 . 8554 organism . 'Heloderma suspectum' 'Gila monster' . . Eukaryota Metazoa Heloderma suspectum . . . . . . . . . . . . . 34264 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 34264 _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' . . . . . . . . . . . . . . . . 34264 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EVT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EVT _Chem_comp.Entry_ID 34264 _Chem_comp.ID EVT _Chem_comp.Provenance PDB _Chem_comp.Name '(2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code EVT _Chem_comp.PDB_code EVT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-06-16 _Chem_comp.Modified_date 2018-06-16 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EVT _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(25(33)34)16-18-23(30)28-21(26(35)36)17-19-24(31)32/h20-21H,2-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/t20-,21-/m0/s1 ; _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 'C26 H46 N2 O8' _Chem_comp.Formula_weight 514.652 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6GDZ _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 CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 2.0.6 34264 EVT CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34264 EVT CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.385 34264 EVT CCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.385 34264 EVT ; InChI=1S/C26H46N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)27-20(25(33)34)16-18-23(30)28-21(26(35)36)17-19-24(31)32/h20-21H,2-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/t20-,21-/m0/s1 ; InChI InChI 1.03 34264 EVT JFNZOURGWMREOJ-SFTDATJTSA-N InChIKey InChI 1.03 34264 EVT 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~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34264 EVT 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 C7 C7 C7 C1 . C . . N 0 . . . 1 no no . . . . -23.948 . 17.714 . 9.890 . 6.280 0.324 -0.388 1 . 34264 EVT C9 C9 C9 C2 . C . . N 0 . . . 1 no no . . . . -25.448 . 17.771 . 10.038 . 4.977 0.837 0.169 2 . 34264 EVT C10 C10 C10 C3 . C . . N 0 . . . 1 no no . . . . -26.149 . 16.794 . 9.059 . 4.916 2.357 0.005 3 . 34264 EVT C11 C11 C11 C4 . C . . S 0 . . . 1 no no . . . . -27.655 . 16.651 . 9.407 . 3.593 2.878 0.570 4 . 34264 EVT C12 C12 C12 C5 . C . . N 0 . . . 1 no no . . . . -29.995 . 13.893 . 8.142 . 0.112 1.702 -0.503 5 . 34264 EVT C13 C13 C13 C6 . C . . N 0 . . . 1 no no . . . . -31.440 . 13.539 . 8.596 . -1.158 1.671 0.350 6 . 34264 EVT C14 C14 C14 C7 . C . . N 0 . . . 1 no no . . . . -32.370 . 14.780 . 8.568 . -2.319 1.127 -0.485 7 . 34264 EVT O8 O8 O8 O1 . O . . N 0 . . . 1 no no . . . . -23.347 . 16.862 . 10.525 . 7.081 1.098 -0.869 8 . 34264 EVT C15 C15 C15 C8 . C . . N 0 . . . 1 no no . . . . -33.710 . 14.498 . 9.296 . -3.589 1.096 0.368 9 . 34264 EVT N6 N6 N6 N1 . N . . N 0 . . . 1 no no . . . . -23.312 . 18.595 . 9.084 . 6.558 -0.994 -0.346 10 . 34264 EVT C16 C16 C16 C9 . C . . N 0 . . . 1 no no . . . . -34.611 . 15.760 . 9.328 . -4.751 0.551 -0.467 11 . 34264 EVT C17 C17 C17 C10 . C . . N 0 . . . 1 no no . . . . -35.913 . 15.526 . 10.135 . -6.021 0.520 0.386 12 . 34264 EVT C18 C18 C18 C11 . C . . N 0 . . . 1 no no . . . . -36.725 . 16.843 . 10.245 . -7.182 -0.024 -0.448 13 . 34264 EVT C19 C19 C19 C12 . C . . N 0 . . . 1 no no . . . . -38.034 . 16.695 . 11.066 . -8.452 -0.055 0.404 14 . 34264 EVT C20 C20 C20 C13 . C . . N 0 . . . 1 no no . . . . -37.780 . 16.256 . 12.535 . -9.613 -0.600 -0.430 15 . 34264 EVT C21 C21 C21 C14 . C . . N 0 . . . 1 no no . . . . -38.982 . 16.610 . 13.452 . -10.883 -0.631 0.423 16 . 34264 EVT C22 C22 C22 C15 . C . . N 0 . . . 1 no no . . . . -38.723 . 16.186 . 14.923 . -12.044 -1.176 -0.412 17 . 34264 EVT C23 C23 C23 C16 . C . . N 0 . . . 1 no no . . . . -28.352 . 17.981 . 9.276 . 3.584 4.384 0.521 18 . 34264 EVT O24 O24 O24 O2 . O . . N 0 . . . 1 no no . . . . -28.445 . 18.492 . 8.129 . 2.736 4.963 -0.116 19 . 34264 EVT N25 N25 N25 N2 . N . . N 0 . . . 1 no no . . . . -28.339 . 15.685 . 8.551 . 2.481 2.357 -0.228 20 . 34264 EVT C26 C26 C26 C17 . C . . N 0 . . . 1 no no . . . . -29.315 . 14.888 . 9.053 . 1.255 2.239 0.319 21 . 34264 EVT O26 O26 O26 O3 . O . . N 0 . . . 1 no no . . . . -28.815 . 18.525 . 10.315 . 4.518 5.083 1.185 22 . 34264 EVT O27 O27 O27 O4 . O . . N 0 . . . 1 no no . . . . -29.668 . 14.933 . 10.221 . 1.073 2.564 1.473 23 . 34264 EVT C29 C29 C29 C18 . C . . N 0 . . . 1 no no . . . . -39.854 . 16.678 . 15.868 . -13.314 -1.207 0.441 24 . 34264 EVT C30 C30 C30 C19 . C . . N 0 . . . 1 no no . . . . -39.560 . 16.419 . 17.372 . -14.476 -1.751 -0.394 25 . 34264 EVT C31 C31 C31 C20 . C . . N 0 . . . 1 no no . . . . -39.734 . 14.934 . 17.779 . -15.746 -1.782 0.459 26 . 34264 EVT C32 C32 C32 C21 . C . . N 0 . . . 1 no no . . . . -39.334 . 14.703 . 19.259 . -16.907 -2.327 -0.375 27 . 34264 EVT C33 C33 C33 C22 . C . . N 0 . . . 1 no no . . . . -19.258 . 20.238 . 6.616 . 8.808 -3.865 1.953 28 . 34264 EVT O34 O34 O34 O5 . O . . N 0 . . . 1 no no . . . . -19.056 . 19.626 . 5.580 . 8.845 -4.887 1.310 29 . 34264 EVT C35 C35 C35 C23 . C . . N 0 . . . 1 no no . . . . -19.757 . 19.464 . 7.817 . 8.452 -2.564 1.281 30 . 34264 EVT C36 C36 C36 C24 . C . . N 0 . . . 1 no no . . . . -21.301 . 19.520 . 7.904 . 8.186 -2.814 -0.205 31 . 34264 EVT C37 C37 C37 C25 . C . . S 0 . . . 1 no no . . . . -21.852 . 18.601 . 9.032 . 7.825 -1.493 -0.888 32 . 34264 EVT C38 C38 C38 C26 . C . . N 0 . . . 1 no no . . . . -21.345 . 19.028 . 10.386 . 7.683 -1.717 -2.371 33 . 34264 EVT O39 O39 O39 O6 . O . . N 0 . . . 1 no no . . . . -20.960 . 18.137 . 11.191 . 8.725 -2.175 -3.083 34 . 34264 EVT O40 O40 O40 O7 . O . . N 0 . . . 1 no no . . . . -21.330 . 20.257 . 10.661 . 6.633 -1.483 -2.920 35 . 34264 EVT H93 H93 H93 H1 . H . . N 0 . . . 1 no no . . . . -25.790 . 18.795 . 9.828 . 4.147 0.380 -0.368 36 . 34264 EVT H92 H92 H92 H2 . H . . N 0 . . . 1 no no . . . . -25.717 . 17.499 . 11.069 . 4.909 0.583 1.227 37 . 34264 EVT H103 H103 H103 H3 . H . . N 0 . . . 0 no no . . . . -25.668 . 15.807 . 9.128 . 5.746 2.815 0.543 38 . 34264 EVT H102 H102 H102 H4 . H . . N 0 . . . 0 no no . . . . -26.051 . 17.179 . 8.033 . 4.984 2.611 -1.053 39 . 34264 EVT H11 H11 H11 H5 . H . . N 0 . . . 1 no no . . . . -27.730 . 16.320 . 10.453 . 3.484 2.548 1.604 40 . 34264 EVT H122 H122 H122 H6 . H . . N 0 . . . 0 no no . . . . -29.398 . 12.970 . 8.124 . 0.348 0.693 -0.839 41 . 34264 EVT H123 H123 H123 H7 . H . . N 0 . . . 0 no no . . . . -30.041 . 14.320 . 7.129 . -0.047 2.346 -1.368 42 . 34264 EVT H133 H133 H133 H8 . H . . N 0 . . . 0 no no . . . . -31.848 . 12.772 . 7.921 . -0.999 1.028 1.215 43 . 34264 EVT H132 H132 H132 H9 . H . . N 0 . . . 0 no no . . . . -31.405 . 13.143 . 9.622 . -1.395 2.681 0.686 44 . 34264 EVT H143 H143 H143 H10 . H . . N 0 . . . 0 no no . . . . -31.862 . 15.619 . 9.065 . -2.478 1.770 -1.350 45 . 34264 EVT H142 H142 H142 H11 . H . . N 0 . . . 0 no no . . . . -32.580 . 15.047 . 7.522 . -2.083 0.117 -0.821 46 . 34264 EVT H153 H153 H153 H12 . H . . N 0 . . . 0 no no . . . . -34.241 . 13.692 . 8.769 . -3.431 0.452 1.233 47 . 34264 EVT H152 H152 H152 H13 . H . . N 0 . . . 0 no no . . . . -33.497 . 14.183 . 10.328 . -3.826 2.105 0.704 48 . 34264 EVT H6 H6 H6 H14 . H . . N 0 . . . 1 no no . . . . -23.838 . 19.238 . 8.527 . 5.920 -1.612 0.042 49 . 34264 EVT H163 H163 H163 H15 . H . . N 0 . . . 0 no no . . . . -34.050 . 16.585 . 9.791 . -4.910 1.195 -1.332 50 . 34264 EVT H162 H162 H162 H16 . H . . N 0 . . . 0 no no . . . . -34.877 . 16.032 . 8.296 . -4.514 -0.458 -0.803 51 . 34264 EVT H173 H173 H173 H17 . H . . N 0 . . . 0 no no . . . . -36.523 . 14.765 . 9.626 . -5.862 -0.123 1.251 52 . 34264 EVT H172 H172 H172 H18 . H . . N 0 . . . 0 no no . . . . -35.655 . 15.174 . 11.145 . -6.257 1.530 0.723 53 . 34264 EVT H183 H183 H183 H19 . H . . N 0 . . . 0 no no . . . . -36.094 . 17.602 . 10.730 . -7.341 0.619 -1.314 54 . 34264 EVT H182 H182 H182 H20 . H . . N 0 . . . 0 no no . . . . -36.986 . 17.177 . 9.230 . -6.945 -1.034 -0.785 55 . 34264 EVT H193 H193 H193 H21 . H . . N 0 . . . 0 no no . . . . -38.555 . 17.664 . 11.074 . -8.293 -0.699 1.270 56 . 34264 EVT H192 H192 H192 H22 . H . . N 0 . . . 0 no no . . . . -38.670 . 15.941 . 10.579 . -8.688 0.954 0.741 57 . 34264 EVT H203 H203 H203 H23 . H . . N 0 . . . 0 no no . . . . -37.620 . 15.168 . 12.560 . -9.772 0.043 -1.295 58 . 34264 EVT H202 H202 H202 H24 . H . . N 0 . . . 0 no no . . . . -36.881 . 16.768 . 12.910 . -9.377 -1.609 -0.766 59 . 34264 EVT H213 H213 H213 H25 . H . . N 0 . . . 0 no no . . . . -39.149 . 17.697 . 13.418 . -10.724 -1.275 1.288 60 . 34264 EVT H212 H212 H212 H26 . H . . N 0 . . . 0 no no . . . . -39.878 . 16.089 . 13.083 . -11.120 0.379 0.759 61 . 34264 EVT H223 H223 H223 H27 . H . . N 0 . . . 0 no no . . . . -38.668 . 15.089 . 14.974 . -12.203 -0.532 -1.277 62 . 34264 EVT H222 H222 H222 H28 . H . . N 0 . . . 0 no no . . . . -37.767 . 16.617 . 15.256 . -11.808 -2.185 -0.748 63 . 34264 EVT H25 H25 H25 H29 . H . . N 0 . . . 1 no no . . . . -28.086 . 15.611 . 7.587 . 2.628 2.096 -1.151 64 . 34264 EVT H1 H1 H1 H30 . H . . N 0 . . . 1 no no . . . . -29.226 . 19.350 . 10.085 . 4.472 6.047 1.123 65 . 34264 EVT H293 H293 H293 H31 . H . . N 0 . . . 0 no no . . . . -39.986 . 17.760 . 15.720 . -13.156 -1.850 1.306 66 . 34264 EVT H292 H292 H292 H32 . H . . N 0 . . . 0 no no . . . . -40.784 . 16.155 . 15.600 . -13.551 -0.197 0.777 67 . 34264 EVT H303 H303 H303 H33 . H . . N 0 . . . 0 no no . . . . -38.523 . 16.721 . 17.583 . -14.634 -1.108 -1.259 68 . 34264 EVT H302 H302 H302 H34 . H . . N 0 . . . 0 no no . . . . -40.249 . 17.030 . 17.974 . -14.239 -2.761 -0.730 69 . 34264 EVT H313 H313 H313 H35 . H . . N 0 . . . 0 no no . . . . -40.787 . 14.647 . 17.644 . -15.587 -2.426 1.324 70 . 34264 EVT H312 H312 H312 H36 . H . . N 0 . . . 0 no no . . . . -39.098 . 14.309 . 17.135 . -15.982 -0.773 0.795 71 . 34264 EVT H321 H321 H321 H37 . H . . N 0 . . . 0 no no . . . . -39.469 . 13.642 . 19.514 . -17.066 -1.683 -1.241 72 . 34264 EVT H323 H323 H323 H38 . H . . N 0 . . . 0 no no . . . . -38.280 . 14.983 . 19.402 . -16.670 -3.336 -0.712 73 . 34264 EVT H322 H322 H322 H39 . H . . N 0 . . . 0 no no . . . . -39.969 . 15.321 . 19.911 . -17.812 -2.349 0.232 74 . 34264 EVT H353 H353 H353 H41 . H . . N 0 . . . 0 no no . . . . -19.439 . 18.415 . 7.728 . 7.557 -2.148 1.745 75 . 34264 EVT H352 H352 H352 H42 . H . . N 0 . . . 0 no no . . . . -19.328 . 19.901 . 8.731 . 9.278 -1.861 1.389 76 . 34264 EVT H363 H363 H363 H43 . H . . N 0 . . . 0 no no . . . . -21.608 . 20.556 . 8.108 . 9.080 -3.230 -0.669 77 . 34264 EVT H362 H362 H362 H44 . H . . N 0 . . . 0 no no . . . . -21.723 . 19.195 . 6.942 . 7.360 -3.517 -0.313 78 . 34264 EVT H37 H37 H37 H45 . H . . N 0 . . . 1 no no . . . . -21.497 . 17.579 . 8.836 . 8.612 -0.762 -0.704 79 . 34264 EVT H3 H3 H3 H46 . H . . N 0 . . . 1 no no . . . . -20.672 . 18.543 . 12.000 . 8.586 -2.303 -4.031 80 . 34264 EVT OXT OXT OXT O8 . O . . N 0 . . . 1 no yes . . . . . . . . . . 9.083 -3.888 3.267 81 . 34264 EVT H2 H2 H2 H47 . H . . N 0 . . . 1 no no . . . . . . . . . . 9.306 -4.745 3.654 82 . 34264 EVT 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 . DOUB O34 C33 no N 1 . 34264 EVT 2 . SING C33 C35 no N 2 . 34264 EVT 3 . SING C35 C36 no N 3 . 34264 EVT 4 . SING C36 C37 no N 4 . 34264 EVT 5 . DOUB O24 C23 no N 5 . 34264 EVT 6 . SING C12 C13 no N 6 . 34264 EVT 7 . SING C12 C26 no N 7 . 34264 EVT 8 . SING N25 C26 no N 8 . 34264 EVT 9 . SING N25 C11 no N 9 . 34264 EVT 10 . SING C14 C13 no N 10 . 34264 EVT 11 . SING C14 C15 no N 11 . 34264 EVT 12 . SING C37 N6 no N 12 . 34264 EVT 13 . SING C37 C38 no N 13 . 34264 EVT 14 . DOUB C26 O27 no N 14 . 34264 EVT 15 . SING C10 C11 no N 15 . 34264 EVT 16 . SING C10 C9 no N 16 . 34264 EVT 17 . SING N6 C7 no N 17 . 34264 EVT 18 . SING C23 C11 no N 18 . 34264 EVT 19 . SING C23 O26 no N 19 . 34264 EVT 20 . SING C15 C16 no N 20 . 34264 EVT 21 . SING C16 C17 no N 21 . 34264 EVT 22 . SING C7 C9 no N 22 . 34264 EVT 23 . DOUB C7 O8 no N 23 . 34264 EVT 24 . SING C17 C18 no N 24 . 34264 EVT 25 . SING C18 C19 no N 25 . 34264 EVT 26 . DOUB C38 O40 no N 26 . 34264 EVT 27 . SING C38 O39 no N 27 . 34264 EVT 28 . SING C19 C20 no N 28 . 34264 EVT 29 . SING C20 C21 no N 29 . 34264 EVT 30 . SING C21 C22 no N 30 . 34264 EVT 31 . SING C22 C29 no N 31 . 34264 EVT 32 . SING C29 C30 no N 32 . 34264 EVT 33 . SING C30 C31 no N 33 . 34264 EVT 34 . SING C31 C32 no N 34 . 34264 EVT 35 . SING C9 H93 no N 35 . 34264 EVT 36 . SING C9 H92 no N 36 . 34264 EVT 37 . SING C10 H103 no N 37 . 34264 EVT 38 . SING C10 H102 no N 38 . 34264 EVT 39 . SING C11 H11 no N 39 . 34264 EVT 40 . SING C12 H122 no N 40 . 34264 EVT 41 . SING C12 H123 no N 41 . 34264 EVT 42 . SING C13 H133 no N 42 . 34264 EVT 43 . SING C13 H132 no N 43 . 34264 EVT 44 . SING C14 H143 no N 44 . 34264 EVT 45 . SING C14 H142 no N 45 . 34264 EVT 46 . SING C15 H153 no N 46 . 34264 EVT 47 . SING C15 H152 no N 47 . 34264 EVT 48 . SING N6 H6 no N 48 . 34264 EVT 49 . SING C16 H163 no N 49 . 34264 EVT 50 . SING C16 H162 no N 50 . 34264 EVT 51 . SING C17 H173 no N 51 . 34264 EVT 52 . SING C17 H172 no N 52 . 34264 EVT 53 . SING C18 H183 no N 53 . 34264 EVT 54 . SING C18 H182 no N 54 . 34264 EVT 55 . SING C19 H193 no N 55 . 34264 EVT 56 . SING C19 H192 no N 56 . 34264 EVT 57 . SING C20 H203 no N 57 . 34264 EVT 58 . SING C20 H202 no N 58 . 34264 EVT 59 . SING C21 H213 no N 59 . 34264 EVT 60 . SING C21 H212 no N 60 . 34264 EVT 61 . SING C22 H223 no N 61 . 34264 EVT 62 . SING C22 H222 no N 62 . 34264 EVT 63 . SING N25 H25 no N 63 . 34264 EVT 64 . SING O26 H1 no N 64 . 34264 EVT 65 . SING C29 H293 no N 65 . 34264 EVT 66 . SING C29 H292 no N 66 . 34264 EVT 67 . SING C30 H303 no N 67 . 34264 EVT 68 . SING C30 H302 no N 68 . 34264 EVT 69 . SING C31 H313 no N 69 . 34264 EVT 70 . SING C31 H312 no N 70 . 34264 EVT 71 . SING C32 H321 no N 71 . 34264 EVT 72 . SING C32 H323 no N 72 . 34264 EVT 73 . SING C32 H322 no N 73 . 34264 EVT 74 . SING C35 H353 no N 74 . 34264 EVT 75 . SING C35 H352 no N 75 . 34264 EVT 76 . SING C36 H363 no N 76 . 34264 EVT 77 . SING C36 H362 no N 77 . 34264 EVT 78 . SING C37 H37 no N 78 . 34264 EVT 79 . SING O39 H3 no N 79 . 34264 EVT 80 . SING C33 OXT no N 80 . 34264 EVT 81 . SING OXT H2 no N 81 . 34264 EVT stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 34264 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 34264 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34264 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 34264 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34264 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 34264 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 34264 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 34264 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 34264 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 34264 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 no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 34264 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 34264 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 34264 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 34264 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 34264 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 34264 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 34264 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 34264 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 34264 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 34264 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 34264 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 34264 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 34264 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 34264 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 34264 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 34264 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 no N 1 . 34264 AIB 2 . SING N H no N 2 . 34264 AIB 3 . SING N H2 no N 3 . 34264 AIB 4 . SING CA C no N 4 . 34264 AIB 5 . SING CA CB1 no N 5 . 34264 AIB 6 . SING CA CB2 no N 6 . 34264 AIB 7 . DOUB C O no N 7 . 34264 AIB 8 . SING C OXT no N 8 . 34264 AIB 9 . SING OXT HO2 no N 9 . 34264 AIB 10 . SING CB1 HB11 no N 10 . 34264 AIB 11 . SING CB1 HB12 no N 11 . 34264 AIB 12 . SING CB1 HB13 no N 12 . 34264 AIB 13 . SING CB2 HB21 no N 13 . 34264 AIB 14 . SING CB2 HB22 no N 14 . 34264 AIB 15 . SING CB2 HB23 no N 15 . 34264 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34264 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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.Atom_nomenclature_source . _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 34264 NH2 N SMILES ACDLabs 10.04 34264 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34264 NH2 [NH2] SMILES CACTVS 3.341 34264 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34264 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34264 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34264 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 34264 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34264 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 . 34264 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34264 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34264 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 . 34264 NH2 2 . SING N HN2 no N 2 . 34264 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34264 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL Peptide 5, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'Peptide 5' 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 34264 1 2 'sodium phosphate' 'natural abundance' . . . . . . 35 . . mM . . . . 34264 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 34264 _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' 35 0.2 mM 34264 1 pH 5.0 0.05 pH 34264 1 pressure 1 0.01 Pa 34264 1 temperature 310 0.2 K 34264 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34264 _Software.ID 1 _Software.Type . _Software.Name Topsin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34264 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34264 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34264 _Software.ID 2 _Software.Type . _Software.Name SYBYL _Software.Version 2.1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 34264 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34264 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34264 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 'Release 1.8.4.2' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34264 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34264 3 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 34264 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'AVANCE I' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 1 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34264 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'AVANCE II' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 2 _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 34264 _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 1 . 700 . . . 34264 1 2 NMR_spectrometer_2 Bruker 2 . 500 . . . 34264 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 34264 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34264 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34264 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34264 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34264 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 34264 _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 H 1 TSP 'methyl protons' . . . . ppm 0 internal indirect 1.0 . . . . . 34264 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 34264 _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' . . . 34264 1 2 '2D 1H-1H TOCSY' . . . 34264 1 3 '2D 1H-1H NOESY' . . . 34264 1 4 '2D 1H-13C HSQC' . . . 34264 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.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 HIS HD2 H 1 7.302 0.020 . 1 . . . . A 1 HIS HD2 . 34264 1 2 . 1 1 1 1 HIS HE1 H 1 8.320 0.020 . 1 . . . . A 1 HIS HE1 . 34264 1 3 . 1 1 2 2 AIB HB11 H 1 1.480 0.020 . 1 . . . . A 2 AIB HB11 . 34264 1 4 . 1 1 2 2 AIB HB12 H 1 1.480 0.020 . 1 . . . . A 2 AIB HB12 . 34264 1 5 . 1 1 2 2 AIB HB13 H 1 1.480 0.020 . 1 . . . . A 2 AIB HB13 . 34264 1 6 . 1 1 2 2 AIB HB21 H 1 1.460 0.020 . 1 . . . . A 2 AIB HB21 . 34264 1 7 . 1 1 2 2 AIB HB22 H 1 1.460 0.020 . 1 . . . . A 2 AIB HB22 . 34264 1 8 . 1 1 2 2 AIB HB23 H 1 1.460 0.020 . 1 . . . . A 2 AIB HB23 . 34264 1 9 . 1 1 3 3 GLN H H 1 8.400 0.020 . 1 . . . . A 3 GLN H . 34264 1 10 . 1 1 3 3 GLN HA H 1 4.341 0.020 . 1 . . . . A 3 GLN HA . 34264 1 11 . 1 1 3 3 GLN HB2 H 1 2.206 0.020 . 2 . . . . A 3 GLN HB2 . 34264 1 12 . 1 1 3 3 GLN HB3 H 1 2.090 0.020 . 2 . . . . A 3 GLN HB3 . 34264 1 13 . 1 1 3 3 GLN HG2 H 1 2.444 0.020 . 1 . . . . A 3 GLN HG2 . 34264 1 14 . 1 1 3 3 GLN HG3 H 1 2.444 0.020 . 1 . . . . A 3 GLN HG3 . 34264 1 15 . 1 1 3 3 GLN HE21 H 1 7.410 0.020 . 1 . . . . A 3 GLN HE21 . 34264 1 16 . 1 1 3 3 GLN HE22 H 1 6.730 0.020 . 1 . . . . A 3 GLN HE22 . 34264 1 17 . 1 1 4 4 GLY H H 1 8.272 0.020 . 1 . . . . A 4 GLY H . 34264 1 18 . 1 1 4 4 GLY HA2 H 1 4.034 0.020 . 1 . . . . A 4 GLY HA2 . 34264 1 19 . 1 1 4 4 GLY HA3 H 1 4.034 0.020 . 1 . . . . A 4 GLY HA3 . 34264 1 20 . 1 1 5 5 THR H H 1 7.893 0.020 . 1 . . . . A 5 THR H . 34264 1 21 . 1 1 5 5 THR HA H 1 4.340 0.020 . 1 . . . . A 5 THR HA . 34264 1 22 . 1 1 5 5 THR HB H 1 4.209 0.020 . 1 . . . . A 5 THR HB . 34264 1 23 . 1 1 5 5 THR HG21 H 1 1.167 0.020 . 1 . . . . A 5 THR HG21 . 34264 1 24 . 1 1 5 5 THR HG22 H 1 1.167 0.020 . 1 . . . . A 5 THR HG22 . 34264 1 25 . 1 1 5 5 THR HG23 H 1 1.167 0.020 . 1 . . . . A 5 THR HG23 . 34264 1 26 . 1 1 6 6 PHE H H 1 8.148 0.020 . 1 . . . . A 6 PHE H . 34264 1 27 . 1 1 6 6 PHE HA H 1 4.703 0.020 . 1 . . . . A 6 PHE HA . 34264 1 28 . 1 1 6 6 PHE HB2 H 1 3.225 0.020 . 2 . . . . A 6 PHE HB2 . 34264 1 29 . 1 1 6 6 PHE HB3 H 1 3.153 0.020 . 2 . . . . A 6 PHE HB3 . 34264 1 30 . 1 1 6 6 PHE HD1 H 1 7.280 0.020 . 1 . . . . A 6 PHE HD1 . 34264 1 31 . 1 1 6 6 PHE HD2 H 1 7.280 0.020 . 1 . . . . A 6 PHE HD2 . 34264 1 32 . 1 1 6 6 PHE HE1 H 1 7.340 0.020 . 1 . . . . A 6 PHE HE1 . 34264 1 33 . 1 1 6 6 PHE HE2 H 1 7.340 0.020 . 1 . . . . A 6 PHE HE2 . 34264 1 34 . 1 1 6 6 PHE HZ H 1 7.290 0.020 . 1 . . . . A 6 PHE HZ . 34264 1 35 . 1 1 7 7 THR H H 1 7.878 0.020 . 1 . . . . A 7 THR H . 34264 1 36 . 1 1 7 7 THR HA H 1 4.283 0.020 . 1 . . . . A 7 THR HA . 34264 1 37 . 1 1 7 7 THR HB H 1 4.303 0.020 . 1 . . . . A 7 THR HB . 34264 1 38 . 1 1 7 7 THR HG21 H 1 1.241 0.020 . 1 . . . . A 7 THR HG21 . 34264 1 39 . 1 1 7 7 THR HG22 H 1 1.241 0.020 . 1 . . . . A 7 THR HG22 . 34264 1 40 . 1 1 7 7 THR HG23 H 1 1.241 0.020 . 1 . . . . A 7 THR HG23 . 34264 1 41 . 1 1 8 8 SER H H 1 8.109 0.020 . 1 . . . . A 8 SER H . 34264 1 42 . 1 1 8 8 SER HA H 1 4.439 0.020 . 1 . . . . A 8 SER HA . 34264 1 43 . 1 1 8 8 SER HB2 H 1 4.030 0.020 . 2 . . . . A 8 SER HB2 . 34264 1 44 . 1 1 8 8 SER HB3 H 1 3.956 0.020 . 2 . . . . A 8 SER HB3 . 34264 1 45 . 1 1 9 9 ASP H H 1 8.329 0.020 . 1 . . . . A 9 ASP H . 34264 1 46 . 1 1 9 9 ASP HA H 1 4.626 0.020 . 1 . . . . A 9 ASP HA . 34264 1 47 . 1 1 9 9 ASP HB2 H 1 2.780 0.020 . 1 . . . . A 9 ASP HB2 . 34264 1 48 . 1 1 9 9 ASP HB3 H 1 2.780 0.020 . 1 . . . . A 9 ASP HB3 . 34264 1 49 . 1 1 10 10 LEU H H 1 8.080 0.020 . 1 . . . . A 10 LEU H . 34264 1 50 . 1 1 10 10 LEU HA H 1 4.224 0.020 . 1 . . . . A 10 LEU HA . 34264 1 51 . 1 1 10 10 LEU HB2 H 1 1.680 0.020 . 1 . . . . A 10 LEU HB2 . 34264 1 52 . 1 1 10 10 LEU HB3 H 1 1.680 0.020 . 1 . . . . A 10 LEU HB3 . 34264 1 53 . 1 1 10 10 LEU HG H 1 1.675 0.020 . 1 . . . . A 10 LEU HG . 34264 1 54 . 1 1 10 10 LEU HD11 H 1 0.942 0.020 . 2 . . . . A 10 LEU HD11 . 34264 1 55 . 1 1 10 10 LEU HD12 H 1 0.942 0.020 . 2 . . . . A 10 LEU HD12 . 34264 1 56 . 1 1 10 10 LEU HD13 H 1 0.942 0.020 . 2 . . . . A 10 LEU HD13 . 34264 1 57 . 1 1 10 10 LEU HD21 H 1 0.891 0.020 . 2 . . . . A 10 LEU HD21 . 34264 1 58 . 1 1 10 10 LEU HD22 H 1 0.891 0.020 . 2 . . . . A 10 LEU HD22 . 34264 1 59 . 1 1 10 10 LEU HD23 H 1 0.891 0.020 . 2 . . . . A 10 LEU HD23 . 34264 1 60 . 1 1 11 11 SER H H 1 8.116 0.020 . 1 . . . . A 11 SER H . 34264 1 61 . 1 1 11 11 SER HA H 1 4.205 0.020 . 1 . . . . A 11 SER HA . 34264 1 62 . 1 1 11 11 SER HB2 H 1 4.039 0.020 . 2 . . . . A 11 SER HB2 . 34264 1 63 . 1 1 11 11 SER HB3 H 1 3.993 0.020 . 2 . . . . A 11 SER HB3 . 34264 1 64 . 1 1 12 12 LYS H H 1 7.801 0.020 . 1 . . . . A 12 LYS H . 34264 1 65 . 1 1 12 12 LYS HA H 1 4.261 0.020 . 1 . . . . A 12 LYS HA . 34264 1 66 . 1 1 12 12 LYS HB2 H 1 1.970 0.020 . 1 . . . . A 12 LYS HB2 . 34264 1 67 . 1 1 12 12 LYS HB3 H 1 1.970 0.020 . 1 . . . . A 12 LYS HB3 . 34264 1 68 . 1 1 12 12 LYS HG2 H 1 1.603 0.020 . 2 . . . . A 12 LYS HG2 . 34264 1 69 . 1 1 12 12 LYS HG3 H 1 1.494 0.020 . 2 . . . . A 12 LYS HG3 . 34264 1 70 . 1 1 12 12 LYS HD2 H 1 1.762 0.020 . 1 . . . . A 12 LYS HD2 . 34264 1 71 . 1 1 12 12 LYS HD3 H 1 1.762 0.020 . 1 . . . . A 12 LYS HD3 . 34264 1 72 . 1 1 12 12 LYS HE2 H 1 3.040 0.020 . 1 . . . . A 12 LYS HE2 . 34264 1 73 . 1 1 12 12 LYS HE3 H 1 3.040 0.020 . 1 . . . . A 12 LYS HE3 . 34264 1 74 . 1 1 13 13 GLN H H 1 7.977 0.020 . 1 . . . . A 13 GLN H . 34264 1 75 . 1 1 13 13 GLN HA H 1 4.214 0.020 . 1 . . . . A 13 GLN HA . 34264 1 76 . 1 1 13 13 GLN HB2 H 1 2.219 0.020 . 1 . . . . A 13 GLN HB2 . 34264 1 77 . 1 1 13 13 GLN HB3 H 1 2.219 0.020 . 1 . . . . A 13 GLN HB3 . 34264 1 78 . 1 1 13 13 GLN HG2 H 1 2.488 0.020 . 2 . . . . A 13 GLN HG2 . 34264 1 79 . 1 1 13 13 GLN HG3 H 1 2.446 0.020 . 2 . . . . A 13 GLN HG3 . 34264 1 80 . 1 1 13 13 GLN HE21 H 1 7.300 0.020 . 1 . . . . A 13 GLN HE21 . 34264 1 81 . 1 1 13 13 GLN HE22 H 1 6.620 0.020 . 1 . . . . A 13 GLN HE22 . 34264 1 82 . 1 1 14 14 LYS H H 1 8.244 0.020 . 1 . . . . A 14 LYS H . 34264 1 83 . 1 1 14 14 LYS HA H 1 4.105 0.020 . 1 . . . . A 14 LYS HA . 34264 1 84 . 1 1 14 14 LYS HB2 H 1 1.904 0.020 . 1 . . . . A 14 LYS HB2 . 34264 1 85 . 1 1 14 14 LYS HB3 H 1 1.904 0.020 . 1 . . . . A 14 LYS HB3 . 34264 1 86 . 1 1 14 14 LYS HG2 H 1 1.399 0.020 . 1 . . . . A 14 LYS HG2 . 34264 1 87 . 1 1 14 14 LYS HG3 H 1 1.399 0.020 . 1 . . . . A 14 LYS HG3 . 34264 1 88 . 1 1 14 14 LYS HD2 H 1 1.527 0.020 . 1 . . . . A 14 LYS HD2 . 34264 1 89 . 1 1 14 14 LYS HD3 H 1 1.527 0.020 . 1 . . . . A 14 LYS HD3 . 34264 1 90 . 1 1 14 14 LYS HE2 H 1 3.150 0.020 . 1 . . . . A 14 LYS HE2 . 34264 1 91 . 1 1 14 14 LYS HE3 H 1 3.150 0.020 . 1 . . . . A 14 LYS HE3 . 34264 1 92 . 1 1 14 14 LYS HZ1 H 1 7.720 0.020 . 1 . . . . A 14 LYS HZ1 . 34264 1 93 . 1 1 14 14 LYS HZ2 H 1 7.720 0.020 . 1 . . . . A 14 LYS HZ1 . 34264 1 94 . 1 1 14 14 LYS HZ3 H 1 7.720 0.020 . 1 . . . . A 14 LYS HZ1 . 34264 1 95 . 1 1 15 15 ASP H H 1 8.177 0.020 . 1 . . . . A 15 ASP H . 34264 1 96 . 1 1 15 15 ASP HA H 1 4.533 0.020 . 1 . . . . A 15 ASP HA . 34264 1 97 . 1 1 15 15 ASP HB2 H 1 2.944 0.020 . 2 . . . . A 15 ASP HB2 . 34264 1 98 . 1 1 15 15 ASP HB3 H 1 2.796 0.020 . 2 . . . . A 15 ASP HB3 . 34264 1 99 . 1 1 16 16 GLU H H 1 8.291 0.020 . 1 . . . . A 16 GLU H . 34264 1 100 . 1 1 16 16 GLU HA H 1 4.105 0.020 . 1 . . . . A 16 GLU HA . 34264 1 101 . 1 1 16 16 GLU HB2 H 1 2.261 0.020 . 2 . . . . A 16 GLU HB2 . 34264 1 102 . 1 1 16 16 GLU HB3 H 1 2.190 0.020 . 2 . . . . A 16 GLU HB3 . 34264 1 103 . 1 1 16 16 GLU HG2 H 1 2.586 0.020 . 2 . . . . A 16 GLU HG2 . 34264 1 104 . 1 1 16 16 GLU HG3 H 1 2.374 0.020 . 2 . . . . A 16 GLU HG3 . 34264 1 105 . 1 1 17 17 GLN H H 1 8.162 0.020 . 1 . . . . A 17 GLN H . 34264 1 106 . 1 1 17 17 GLN HB2 H 1 2.277 0.020 . 1 . . . . A 17 GLN HB2 . 34264 1 107 . 1 1 17 17 GLN HB3 H 1 2.277 0.020 . 1 . . . . A 17 GLN HB3 . 34264 1 108 . 1 1 17 17 GLN HG2 H 1 2.509 0.020 . 1 . . . . A 17 GLN HG2 . 34264 1 109 . 1 1 17 17 GLN HG3 H 1 2.509 0.020 . 1 . . . . A 17 GLN HG3 . 34264 1 110 . 1 1 17 17 GLN HE21 H 1 7.180 0.020 . 1 . . . . A 17 GLN HE21 . 34264 1 111 . 1 1 17 17 GLN HE22 H 1 6.730 0.020 . 1 . . . . A 17 GLN HE22 . 34264 1 112 . 1 1 18 18 ARG H H 1 8.249 0.020 . 1 . . . . A 18 ARG H . 34264 1 113 . 1 1 18 18 ARG HA H 1 4.032 0.020 . 1 . . . . A 18 ARG HA . 34264 1 114 . 1 1 18 18 ARG HB2 H 1 2.039 0.020 . 2 . . . . A 18 ARG HB2 . 34264 1 115 . 1 1 18 18 ARG HB3 H 1 1.966 0.020 . 2 . . . . A 18 ARG HB3 . 34264 1 116 . 1 1 18 18 ARG HG2 H 1 1.686 0.020 . 2 . . . . A 18 ARG HG2 . 34264 1 117 . 1 1 18 18 ARG HG3 H 1 1.900 0.020 . 2 . . . . A 18 ARG HG3 . 34264 1 118 . 1 1 18 18 ARG HD2 H 1 3.237 0.020 . 1 . . . . A 18 ARG HD2 . 34264 1 119 . 1 1 18 18 ARG HD3 H 1 3.237 0.020 . 1 . . . . A 18 ARG HD3 . 34264 1 120 . 1 1 18 18 ARG HE H 1 7.221 0.020 . 1 . . . . A 18 ARG HE . 34264 1 121 . 1 1 19 19 ALA H H 1 8.071 0.020 . 1 . . . . A 19 ALA H . 34264 1 122 . 1 1 19 19 ALA HA H 1 4.224 0.020 . 1 . . . . A 19 ALA HA . 34264 1 123 . 1 1 19 19 ALA HB1 H 1 1.585 0.020 . 1 . . . . A 19 ALA HB1 . 34264 1 124 . 1 1 19 19 ALA HB2 H 1 1.585 0.020 . 1 . . . . A 19 ALA HB2 . 34264 1 125 . 1 1 19 19 ALA HB3 H 1 1.585 0.020 . 1 . . . . A 19 ALA HB3 . 34264 1 126 . 1 1 20 20 LYS H H 1 7.981 0.020 . 1 . . . . A 20 LYS H . 34264 1 127 . 1 1 20 20 LYS HA H 1 4.034 0.020 . 1 . . . . A 20 LYS HA . 34264 1 128 . 1 1 20 20 LYS HB2 H 1 2.023 0.020 . 1 . . . . A 20 LYS HB2 . 34264 1 129 . 1 1 20 20 LYS HB3 H 1 2.023 0.020 . 1 . . . . A 20 LYS HB3 . 34264 1 130 . 1 1 20 20 LYS HG2 H 1 1.470 0.020 . 1 . . . . A 20 LYS HG2 . 34264 1 131 . 1 1 20 20 LYS HG3 H 1 1.470 0.020 . 1 . . . . A 20 LYS HG3 . 34264 1 132 . 1 1 20 20 LYS HD2 H 1 1.727 0.020 . 1 . . . . A 20 LYS HD2 . 34264 1 133 . 1 1 20 20 LYS HD3 H 1 1.727 0.020 . 1 . . . . A 20 LYS HD3 . 34264 1 134 . 1 1 20 20 LYS HE2 H 1 3.017 0.020 . 1 . . . . A 20 LYS HE2 . 34264 1 135 . 1 1 20 20 LYS HE3 H 1 3.017 0.020 . 1 . . . . A 20 LYS HE3 . 34264 1 136 . 1 1 21 21 LEU H H 1 7.952 0.020 . 1 . . . . A 21 LEU H . 34264 1 137 . 1 1 21 21 LEU HA H 1 4.211 0.020 . 1 . . . . A 21 LEU HA . 34264 1 138 . 1 1 21 21 LEU HB2 H 1 2.006 0.020 . 2 . . . . A 21 LEU HB2 . 34264 1 139 . 1 1 21 21 LEU HB3 H 1 1.573 0.020 . 2 . . . . A 21 LEU HB3 . 34264 1 140 . 1 1 21 21 LEU HG H 1 1.929 0.020 . 1 . . . . A 21 LEU HG . 34264 1 141 . 1 1 21 21 LEU HD11 H 1 0.974 0.020 . 2 . . . . A 21 LEU HD11 . 34264 1 142 . 1 1 21 21 LEU HD12 H 1 0.974 0.020 . 2 . . . . A 21 LEU HD12 . 34264 1 143 . 1 1 21 21 LEU HD13 H 1 0.974 0.020 . 2 . . . . A 21 LEU HD13 . 34264 1 144 . 1 1 21 21 LEU HD21 H 1 0.940 0.020 . 2 . . . . A 21 LEU HD21 . 34264 1 145 . 1 1 21 21 LEU HD22 H 1 0.940 0.020 . 2 . . . . A 21 LEU HD22 . 34264 1 146 . 1 1 21 21 LEU HD23 H 1 0.940 0.020 . 2 . . . . A 21 LEU HD23 . 34264 1 147 . 1 1 22 22 PHE H H 1 8.267 0.020 . 1 . . . . A 22 PHE H . 34264 1 148 . 1 1 22 22 PHE HA H 1 4.332 0.020 . 1 . . . . A 22 PHE HA . 34264 1 149 . 1 1 22 22 PHE HB2 H 1 3.399 0.020 . 2 . . . . A 22 PHE HB2 . 34264 1 150 . 1 1 22 22 PHE HB3 H 1 3.295 0.020 . 2 . . . . A 22 PHE HB3 . 34264 1 151 . 1 1 22 22 PHE HD1 H 1 7.230 0.020 . 1 . . . . A 22 PHE HD1 . 34264 1 152 . 1 1 22 22 PHE HD2 H 1 7.230 0.020 . 1 . . . . A 22 PHE HD2 . 34264 1 153 . 1 1 22 22 PHE HE1 H 1 7.310 0.020 . 1 . . . . A 22 PHE HE1 . 34264 1 154 . 1 1 22 22 PHE HE2 H 1 7.310 0.020 . 1 . . . . A 22 PHE HE2 . 34264 1 155 . 1 1 22 22 PHE HZ H 1 7.330 0.020 . 1 . . . . A 22 PHE HZ . 34264 1 156 . 1 1 23 23 ILE H H 1 8.567 0.020 . 1 . . . . A 23 ILE H . 34264 1 157 . 1 1 23 23 ILE HA H 1 3.767 0.020 . 1 . . . . A 23 ILE HA . 34264 1 158 . 1 1 23 23 ILE HB H 1 2.135 0.020 . 1 . . . . A 23 ILE HB . 34264 1 159 . 1 1 23 23 ILE HG12 H 1 1.958 0.020 . 2 . . . . A 23 ILE HG12 . 34264 1 160 . 1 1 23 23 ILE HG13 H 1 1.415 0.020 . 2 . . . . A 23 ILE HG13 . 34264 1 161 . 1 1 23 23 ILE HG21 H 1 1.030 0.020 . 1 . . . . A 23 ILE HG21 . 34264 1 162 . 1 1 23 23 ILE HG22 H 1 1.030 0.020 . 1 . . . . A 23 ILE HG22 . 34264 1 163 . 1 1 23 23 ILE HG23 H 1 1.030 0.020 . 1 . . . . A 23 ILE HG23 . 34264 1 164 . 1 1 23 23 ILE HD11 H 1 0.963 0.020 . 1 . . . . A 23 ILE HD11 . 34264 1 165 . 1 1 23 23 ILE HD12 H 1 0.963 0.020 . 1 . . . . A 23 ILE HD12 . 34264 1 166 . 1 1 23 23 ILE HD13 H 1 0.963 0.020 . 1 . . . . A 23 ILE HD13 . 34264 1 167 . 1 1 24 24 GLU HA H 1 4.008 0.020 . 1 . . . . A 24 GLU HA . 34264 1 168 . 1 1 24 24 GLU HB2 H 1 2.365 0.020 . 2 . . . . A 24 GLU HB2 . 34264 1 169 . 1 1 24 24 GLU HB3 H 1 2.192 0.020 . 2 . . . . A 24 GLU HB3 . 34264 1 170 . 1 1 24 24 GLU HG2 H 1 2.744 0.020 . 2 . . . . A 24 GLU HG2 . 34264 1 171 . 1 1 24 24 GLU HG3 H 1 2.443 0.020 . 2 . . . . A 24 GLU HG3 . 34264 1 172 . 1 1 25 25 TRP H H 1 8.266 0.020 . 1 . . . . A 25 TRP H . 34264 1 173 . 1 1 25 25 TRP HA H 1 4.253 0.020 . 1 . . . . A 25 TRP HA . 34264 1 174 . 1 1 25 25 TRP HB2 H 1 3.731 0.020 . 2 . . . . A 25 TRP HB2 . 34264 1 175 . 1 1 25 25 TRP HB3 H 1 3.246 0.020 . 2 . . . . A 25 TRP HB3 . 34264 1 176 . 1 1 25 25 TRP HD1 H 1 7.110 0.020 . 1 . . . . A 25 TRP HD1 . 34264 1 177 . 1 1 25 25 TRP HE1 H 1 9.760 0.020 . 1 . . . . A 25 TRP HE1 . 34264 1 178 . 1 1 25 25 TRP HE3 H 1 7.340 0.020 . 1 . . . . A 25 TRP HE3 . 34264 1 179 . 1 1 25 25 TRP HZ2 H 1 7.250 0.020 . 1 . . . . A 25 TRP HZ2 . 34264 1 180 . 1 1 25 25 TRP HZ3 H 1 7.050 0.020 . 1 . . . . A 25 TRP HZ3 . 34264 1 181 . 1 1 25 25 TRP HH2 H 1 7.120 0.020 . 1 . . . . A 25 TRP HH2 . 34264 1 182 . 1 1 26 26 LEU H H 1 8.582 0.020 . 1 . . . . A 26 LEU H . 34264 1 183 . 1 1 26 26 LEU HA H 1 3.325 0.020 . 1 . . . . A 26 LEU HA . 34264 1 184 . 1 1 26 26 LEU HB2 H 1 1.876 0.020 . 2 . . . . A 26 LEU HB2 . 34264 1 185 . 1 1 26 26 LEU HB3 H 1 1.420 0.020 . 2 . . . . A 26 LEU HB3 . 34264 1 186 . 1 1 26 26 LEU HG H 1 1.640 0.020 . 1 . . . . A 26 LEU HG . 34264 1 187 . 1 1 26 26 LEU HD11 H 1 0.844 0.020 . 2 . . . . A 26 LEU HD11 . 34264 1 188 . 1 1 26 26 LEU HD12 H 1 0.844 0.020 . 2 . . . . A 26 LEU HD12 . 34264 1 189 . 1 1 26 26 LEU HD13 H 1 0.844 0.020 . 2 . . . . A 26 LEU HD13 . 34264 1 190 . 1 1 26 26 LEU HD21 H 1 0.820 0.020 . 2 . . . . A 26 LEU HD21 . 34264 1 191 . 1 1 26 26 LEU HD22 H 1 0.820 0.020 . 2 . . . . A 26 LEU HD22 . 34264 1 192 . 1 1 26 26 LEU HD23 H 1 0.820 0.020 . 2 . . . . A 26 LEU HD23 . 34264 1 193 . 1 1 27 27 AIB H H 1 8.978 0.020 . 1 . . . . A 27 AIB H . 34264 1 194 . 1 1 27 27 AIB HB11 H 1 1.554 0.020 . 1 . . . . A 27 AIB HB11 . 34264 1 195 . 1 1 27 27 AIB HB12 H 1 1.554 0.020 . 1 . . . . A 27 AIB HB12 . 34264 1 196 . 1 1 27 27 AIB HB13 H 1 1.554 0.020 . 1 . . . . A 27 AIB HB13 . 34264 1 197 . 1 1 27 27 AIB HB21 H 1 1.433 0.020 . 1 . . . . A 27 AIB HB21 . 34264 1 198 . 1 1 27 27 AIB HB22 H 1 1.433 0.020 . 1 . . . . A 27 AIB HB22 . 34264 1 199 . 1 1 27 27 AIB HB23 H 1 1.433 0.020 . 1 . . . . A 27 AIB HB23 . 34264 1 200 . 1 1 28 28 ALA H H 1 7.494 0.020 . 1 . . . . A 28 ALA H . 34264 1 201 . 1 1 28 28 ALA HA H 1 4.251 0.020 . 1 . . . . A 28 ALA HA . 34264 1 202 . 1 1 28 28 ALA HB1 H 1 1.534 0.020 . 1 . . . . A 28 ALA HB1 . 34264 1 203 . 1 1 28 28 ALA HB2 H 1 1.534 0.020 . 1 . . . . A 28 ALA HB2 . 34264 1 204 . 1 1 28 28 ALA HB3 H 1 1.534 0.020 . 1 . . . . A 28 ALA HB3 . 34264 1 205 . 1 1 29 29 GLY H H 1 8.031 0.020 . 1 . . . . A 29 GLY H . 34264 1 206 . 1 1 29 29 GLY HA2 H 1 4.226 0.020 . 2 . . . . A 29 GLY HA2 . 34264 1 207 . 1 1 29 29 GLY HA3 H 1 3.537 0.020 . 2 . . . . A 29 GLY HA3 . 34264 1 208 . 1 1 30 30 GLY H H 1 8.382 0.020 . 1 . . . . A 30 GLY H . 34264 1 209 . 1 1 30 30 GLY HA2 H 1 2.735 0.020 . 2 . . . . A 30 GLY HA2 . 34264 1 210 . 1 1 30 30 GLY HA3 H 1 1.495 0.020 . 2 . . . . A 30 GLY HA3 . 34264 1 211 . 1 1 31 31 PRO HA H 1 4.521 0.020 . 1 . . . . A 31 PRO HA . 34264 1 212 . 1 1 31 31 PRO HB2 H 1 2.454 0.020 . 2 . . . . A 31 PRO HB2 . 34264 1 213 . 1 1 31 31 PRO HB3 H 1 2.030 0.020 . 2 . . . . A 31 PRO HB3 . 34264 1 214 . 1 1 31 31 PRO HG2 H 1 2.074 0.020 . 2 . . . . A 31 PRO HG2 . 34264 1 215 . 1 1 31 31 PRO HG3 H 1 2.001 0.020 . 2 . . . . A 31 PRO HG3 . 34264 1 216 . 1 1 31 31 PRO HD2 H 1 3.652 0.020 . 2 . . . . A 31 PRO HD2 . 34264 1 217 . 1 1 31 31 PRO HD3 H 1 3.015 0.020 . 2 . . . . A 31 PRO HD3 . 34264 1 218 . 1 1 32 32 SER H H 1 7.675 0.020 . 1 . . . . A 32 SER H . 34264 1 219 . 1 1 32 32 SER HA H 1 4.444 0.020 . 1 . . . . A 32 SER HA . 34264 1 220 . 1 1 32 32 SER HB2 H 1 3.978 0.020 . 2 . . . . A 32 SER HB2 . 34264 1 221 . 1 1 32 32 SER HB3 H 1 3.928 0.020 . 2 . . . . A 32 SER HB3 . 34264 1 222 . 1 1 33 33 SER H H 1 8.048 0.020 . 1 . . . . A 33 SER H . 34264 1 223 . 1 1 33 33 SER HA H 1 4.295 0.020 . 1 . . . . A 33 SER HA . 34264 1 224 . 1 1 33 33 SER HB2 H 1 3.972 0.020 . 2 . . . . A 33 SER HB2 . 34264 1 225 . 1 1 33 33 SER HB3 H 1 3.721 0.020 . 2 . . . . A 33 SER HB3 . 34264 1 226 . 1 1 34 34 GLY H H 1 7.845 0.020 . 1 . . . . A 34 GLY H . 34264 1 227 . 1 1 34 34 GLY HA2 H 1 4.286 0.020 . 2 . . . . A 34 GLY HA2 . 34264 1 228 . 1 1 34 34 GLY HA3 H 1 3.803 0.020 . 2 . . . . A 34 GLY HA3 . 34264 1 229 . 1 1 35 35 ALA H H 1 8.100 0.020 . 1 . . . . A 35 ALA H . 34264 1 230 . 1 1 35 35 ALA HA H 1 4.899 0.020 . 1 . . . . A 35 ALA HA . 34264 1 231 . 1 1 35 35 ALA HB1 H 1 1.482 0.020 . 1 . . . . A 35 ALA HB1 . 34264 1 232 . 1 1 35 35 ALA HB2 H 1 1.482 0.020 . 1 . . . . A 35 ALA HB2 . 34264 1 233 . 1 1 35 35 ALA HB3 H 1 1.482 0.020 . 1 . . . . A 35 ALA HB3 . 34264 1 234 . 1 1 36 36 PRO HA H 1 4.679 0.020 . 1 . . . . A 36 PRO HA . 34264 1 235 . 1 1 36 36 PRO HB2 H 1 2.233 0.020 . 2 . . . . A 36 PRO HB2 . 34264 1 236 . 1 1 36 36 PRO HB3 H 1 1.892 0.020 . 2 . . . . A 36 PRO HB3 . 34264 1 237 . 1 1 36 36 PRO HG2 H 1 2.024 0.020 . 1 . . . . A 36 PRO HG2 . 34264 1 238 . 1 1 36 36 PRO HG3 H 1 2.024 0.020 . 1 . . . . A 36 PRO HG3 . 34264 1 239 . 1 1 36 36 PRO HD2 H 1 3.848 0.020 . 2 . . . . A 36 PRO HD2 . 34264 1 240 . 1 1 36 36 PRO HD3 H 1 3.678 0.020 . 2 . . . . A 36 PRO HD3 . 34264 1 241 . 1 1 37 37 PRO HA H 1 3.201 0.020 . 1 . . . . A 37 PRO HA . 34264 1 242 . 1 1 37 37 PRO HB2 H 1 1.443 0.020 . 2 . . . . A 37 PRO HB2 . 34264 1 243 . 1 1 37 37 PRO HB3 H 1 1.048 0.020 . 2 . . . . A 37 PRO HB3 . 34264 1 244 . 1 1 37 37 PRO HG2 H 1 1.802 0.020 . 2 . . . . A 37 PRO HG2 . 34264 1 245 . 1 1 37 37 PRO HG3 H 1 1.594 0.020 . 2 . . . . A 37 PRO HG3 . 34264 1 246 . 1 1 37 37 PRO HD2 H 1 3.464 0.020 . 1 . . . . A 37 PRO HD2 . 34264 1 247 . 1 1 37 37 PRO HD3 H 1 3.464 0.020 . 1 . . . . A 37 PRO HD3 . 34264 1 248 . 1 1 38 38 PRO HA H 1 4.353 0.020 . 1 . . . . A 38 PRO HA . 34264 1 249 . 1 1 38 38 PRO HB2 H 1 2.163 0.020 . 2 . . . . A 38 PRO HB2 . 34264 1 250 . 1 1 38 38 PRO HB3 H 1 1.920 0.020 . 2 . . . . A 38 PRO HB3 . 34264 1 251 . 1 1 38 38 PRO HG2 H 1 1.870 0.020 . 1 . . . . A 38 PRO HG2 . 34264 1 252 . 1 1 38 38 PRO HG3 H 1 1.870 0.020 . 1 . . . . A 38 PRO HG3 . 34264 1 253 . 1 1 38 38 PRO HD2 H 1 3.147 0.020 . 2 . . . . A 38 PRO HD2 . 34264 1 254 . 1 1 38 38 PRO HD3 H 1 2.982 0.020 . 2 . . . . A 38 PRO HD3 . 34264 1 255 . 1 1 39 39 SER H H 1 7.778 0.020 . 1 . . . . A 39 SER H . 34264 1 256 . 1 1 39 39 SER HA H 1 4.333 0.020 . 1 . . . . A 39 SER HA . 34264 1 257 . 1 1 39 39 SER HB2 H 1 3.873 0.020 . 2 . . . . A 39 SER HB2 . 34264 1 258 . 1 1 39 39 SER HB3 H 1 3.767 0.020 . 2 . . . . A 39 SER HB3 . 34264 1 stop_ save_