data_18378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18378 _Entry.Title ; Liraglutide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-03 _Entry.Accession_date 2012-04-03 _Entry.Last_release_date 2013-07-08 _Entry.Original_release_date 2013-07-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Svend Ludvigsen . . . 18378 2 D. Steensgaard . B. . 18378 3 J. Thomsen . K. . 18378 4 H. Strauss . . . 18378 5 M. Normann . . . 18378 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18378 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . LudvigsenGroup . 18378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GLUCAGON . 18378 'glucagon like peptide-1 analog' . 18378 HORMONE . 18378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 18378 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 . . 2013-07-08 2012-04-03 original author . 18378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4APD 'BMRB Entry Tracking System' 18378 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'unknown at present' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'unknown at present' _Citation.Journal_name_full 'unknown at present' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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.Entry_ID _Citation_author.Citation_ID 1 D. Steensgaard . B. . 18378 1 2 J. Thomsen . K. . 18378 1 3 H. Strauss . . . 18378 1 4 M. Normann . . . 18378 1 5 Svend Ludvigsen . . . 18378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18378 _Assembly.ID 1 _Assembly.Name Liraglutide _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 3751.20 _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 LIRAGLUTIDE 1 $LIRAGLUTIDE A . yes native no no . . 'LIRAGLUTIDE IS A HUMAN GLP-1 ANALOG' 18378 1 2 'N-HEXADECANOYL-L-GLUTAMIC ACID' 2 $entity_D6M B . no native no no . . . 18378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LIRAGLUTIDE _Entity.Sf_category entity _Entity.Sf_framecode LIRAGLUTIDE _Entity.Entry_ID 18378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LIRAGLUTIDE _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 ; HAEGTFTSDVSSYLEGQAAK EFIAWLVRGRG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3751.20 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'LIRAGLUTIDE IS A HUMAN GLP-1 ANALOG' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 4APD . 4APD . . . . . . . . . . . . . . 18378 1 2 no PDB 4APD . Liraglutide . . . . . 100.00 31 100.00 100.00 1.68e-12 . . . . 18378 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HIS . 18378 1 2 . ALA . 18378 1 3 . GLU . 18378 1 4 . GLY . 18378 1 5 . THR . 18378 1 6 . PHE . 18378 1 7 . THR . 18378 1 8 . SER . 18378 1 9 . ASP . 18378 1 10 . VAL . 18378 1 11 . SER . 18378 1 12 . SER . 18378 1 13 . TYR . 18378 1 14 . LEU . 18378 1 15 . GLU . 18378 1 16 . GLY . 18378 1 17 . GLN . 18378 1 18 . ALA . 18378 1 19 . ALA . 18378 1 20 . LYS . 18378 1 21 . GLU . 18378 1 22 . PHE . 18378 1 23 . ILE . 18378 1 24 . ALA . 18378 1 25 . TRP . 18378 1 26 . LEU . 18378 1 27 . VAL . 18378 1 28 . ARG . 18378 1 29 . GLY . 18378 1 30 . ARG . 18378 1 31 . GLY . 18378 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 18378 1 . ALA 2 2 18378 1 . GLU 3 3 18378 1 . GLY 4 4 18378 1 . THR 5 5 18378 1 . PHE 6 6 18378 1 . THR 7 7 18378 1 . SER 8 8 18378 1 . ASP 9 9 18378 1 . VAL 10 10 18378 1 . SER 11 11 18378 1 . SER 12 12 18378 1 . TYR 13 13 18378 1 . LEU 14 14 18378 1 . GLU 15 15 18378 1 . GLY 16 16 18378 1 . GLN 17 17 18378 1 . ALA 18 18 18378 1 . ALA 19 19 18378 1 . LYS 20 20 18378 1 . GLU 21 21 18378 1 . PHE 22 22 18378 1 . ILE 23 23 18378 1 . ALA 24 24 18378 1 . TRP 25 25 18378 1 . LEU 26 26 18378 1 . VAL 27 27 18378 1 . ARG 28 28 18378 1 . GLY 29 29 18378 1 . ARG 30 30 18378 1 . GLY 31 31 18378 1 stop_ save_ save_entity_D6M _Entity.Sf_category entity _Entity.Sf_framecode entity_D6M _Entity.Entry_ID 18378 _Entity.ID 2 _Entity.BMRB_code D6M _Entity.Name 'N-hexadecanoyl-L-glutamic acid' _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 D6M _Entity.Nonpolymer_comp_label $chem_comp_D6M _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 385.538 _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 'N-hexadecanoyl-L-glutamic acid' BMRB 18378 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'N-hexadecanoyl-L-glutamic acid' BMRB 18378 2 D6M 'Three letter code' 18378 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 D6M $chem_comp_D6M 18378 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 D6M C02 18378 2 2 1 D6M C04 18378 2 3 1 D6M C05 18378 2 4 1 D6M C06 18378 2 5 1 D6M C07 18378 2 6 1 D6M C09 18378 2 7 1 D6M C12 18378 2 8 1 D6M C13 18378 2 9 1 D6M C14 18378 2 10 1 D6M C15 18378 2 11 1 D6M C16 18378 2 12 1 D6M C17 18378 2 13 1 D6M C18 18378 2 14 1 D6M C19 18378 2 15 1 D6M C20 18378 2 16 1 D6M C21 18378 2 17 1 D6M C22 18378 2 18 1 D6M C23 18378 2 19 1 D6M C24 18378 2 20 1 D6M C25 18378 2 21 1 D6M C26 18378 2 22 1 D6M H03 18378 2 23 1 D6M H04 18378 2 24 1 D6M H051 18378 2 25 1 D6M H052 18378 2 26 1 D6M H061 18378 2 27 1 D6M H062 18378 2 28 1 D6M H11 18378 2 29 1 D6M H121 18378 2 30 1 D6M H122 18378 2 31 1 D6M H131 18378 2 32 1 D6M H132 18378 2 33 1 D6M H141 18378 2 34 1 D6M H142 18378 2 35 1 D6M H151 18378 2 36 1 D6M H152 18378 2 37 1 D6M H161 18378 2 38 1 D6M H162 18378 2 39 1 D6M H171 18378 2 40 1 D6M H172 18378 2 41 1 D6M H181 18378 2 42 1 D6M H182 18378 2 43 1 D6M H191 18378 2 44 1 D6M H192 18378 2 45 1 D6M H201 18378 2 46 1 D6M H202 18378 2 47 1 D6M H211 18378 2 48 1 D6M H212 18378 2 49 1 D6M H221 18378 2 50 1 D6M H222 18378 2 51 1 D6M H231 18378 2 52 1 D6M H232 18378 2 53 1 D6M H241 18378 2 54 1 D6M H242 18378 2 55 1 D6M H251 18378 2 56 1 D6M H252 18378 2 57 1 D6M H261 18378 2 58 1 D6M H262 18378 2 59 1 D6M H263 18378 2 60 1 D6M HX0 18378 2 61 1 D6M N03 18378 2 62 1 D6M O01 18378 2 63 1 D6M O08 18378 2 64 1 D6M O10 18378 2 65 1 D6M O11 18378 2 66 1 D6M OXT 18378 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 18378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LIRAGLUTIDE . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 18378 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 18378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LIRAGLUTIDE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'backbone is produces recombinantly from yeast, and Lysine 26 is subsequently altered with a gammaglu linker and acylated' . . 18378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D6M _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D6M _Chem_comp.Entry_ID 18378 _Chem_comp.ID D6M _Chem_comp.Provenance PDB _Chem_comp.Name 'N-hexadecanoyl-L-glutamic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code D6M _Chem_comp.PDB_code D6M _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-07-06 _Chem_comp.Modified_date 2013-07-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code D6M _Chem_comp.Number_atoms_all 66 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H39 N O5' _Chem_comp.Formula_weight 385.538 _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 4APD _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)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 18378 D6M CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18378 D6M CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 18378 D6M CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 18378 D6M O=C(NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC SMILES ACDLabs 12.01 18378 D6M 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 '(2S)-2-(hexadecanoylamino)pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18378 D6M 'N-hexadecanoyl-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 18378 D6M 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 O01 O01 O01 O01 . O . . N 0 . . . 1 no no . . . . 8.786 . -5.384 . -4.119 . 4.098 1.148 1.151 1 . 18378 D6M C02 C02 C02 C02 . C . . N 0 . . . 1 no no . . . . 8.110 . -5.841 . -3.197 . 4.207 0.535 0.110 2 . 18378 D6M N03 N03 N03 N03 . N . . N 0 . . . 1 no no . . . . 6.816 . -6.109 . -3.374 . 5.429 0.285 -0.400 3 . 18378 D6M C04 C04 C04 C04 . C . . S 0 . . . 1 no no . . . . 6.144 . -5.881 . -4.652 . 6.626 0.752 0.304 4 . 18378 D6M C05 C05 C05 C05 . C . . N 0 . . . 1 no no . . . . 5.791 . -4.400 . -4.812 . 7.817 -0.131 -0.073 5 . 18378 D6M C06 C06 C06 C06 . C . . N 0 . . . 1 no no . . . . 4.309 . -4.115 . -4.626 . 7.579 -1.554 0.435 6 . 18378 D6M C07 C07 C07 C07 . C . . N 0 . . . 1 no no . . . . 4.044 . -2.864 . -3.812 . 8.752 -2.424 0.063 7 . 18378 D6M O08 O08 O08 O08 . O . . N 0 . . . 1 no no . . . . 4.597 . -2.749 . -2.718 . 9.684 -1.953 -0.546 8 . 18378 D6M C09 C09 C09 C09 . C . . N 0 . . . 1 no no . . . . 6.999 . -6.349 . -5.829 . 6.914 2.179 -0.087 9 . 18378 D6M O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 7.898 . -7.188 . -5.610 . 6.194 2.747 -0.873 10 . 18378 D6M O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 6.762 . -5.872 . -6.959 . 7.971 2.818 0.438 11 . 18378 D6M C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 8.799 . -6.129 . -1.877 . 2.976 0.049 -0.611 12 . 18378 D6M C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 10.091 . -5.342 . -1.703 . 1.729 0.457 0.176 13 . 18378 D6M C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 11.300 . -6.261 . -1.584 . 0.480 -0.037 -0.556 14 . 18378 D6M C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 12.280 . -6.051 . -2.729 . -0.767 0.371 0.232 15 . 18378 D6M C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 13.539 . -5.337 . -2.264 . -2.017 -0.123 -0.500 16 . 18378 D6M C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 13.272 . -3.869 . -1.972 . -3.263 0.285 0.287 17 . 18378 D6M C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 13.317 . -3.030 . -3.240 . -4.513 -0.208 -0.445 18 . 18378 D6M C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 12.110 . -2.113 . -3.343 . -5.760 0.200 0.343 19 . 18378 D6M C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 12.446 . -0.826 . -4.078 . -7.009 -0.294 -0.389 20 . 18378 D6M C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 11.223 . -0.245 . -4.768 . -8.256 0.114 0.398 21 . 18378 D6M C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 11.294 . 1.271 . -4.841 . -9.506 -0.380 -0.333 22 . 18378 D6M C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 11.059 . 1.908 . -3.480 . -10.752 0.028 0.454 23 . 18378 D6M C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 12.030 . 3.051 . -3.223 . -12.002 -0.466 -0.278 24 . 18378 D6M C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 11.315 . 4.284 . -2.697 . -13.249 -0.058 0.510 25 . 18378 D6M C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 12.260 . 5.455 . -2.540 . -14.498 -0.551 -0.222 26 . 18378 D6M OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 3.233 . -1.912 . -4.259 . 8.762 -3.720 0.408 27 . 18378 D6M H03 H03 H03 H03 . H . . N 0 . . . 1 no no . . . . 6.289 . -6.478 . -2.608 . 5.517 -0.205 -1.232 28 . 18378 D6M H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 8.114 . -5.866 . -1.058 . 2.939 0.493 -1.606 29 . 18378 D6M H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 9.032 . -7.203 . -1.829 . 3.011 -1.037 -0.699 30 . 18378 D6M H04 H04 H04 H04 . H . . N 0 . . . 1 no no . . . . 5.206 . -6.455 . -4.666 . 6.460 0.697 1.380 31 . 18378 D6M H051 H051 H051 H051 . H . . N 0 . . . 0 no no . . . . 6.355 . -3.823 . -4.064 . 7.929 -0.146 -1.158 32 . 18378 D6M H052 H052 H052 H052 . H . . N 0 . . . 0 no no . . . . 6.085 . -4.077 . -5.822 . 8.724 0.270 0.380 33 . 18378 D6M H061 H061 H061 H061 . H . . N 0 . . . 0 no no . . . . 3.849 . -3.992 . -5.617 . 7.467 -1.539 1.519 34 . 18378 D6M H062 H062 H062 H062 . H . . N 0 . . . 0 no no . . . . 3.849 . -4.972 . -4.112 . 6.672 -1.954 -0.018 35 . 18378 D6M HX0 HX0 HX0 HX0 . H . . N 0 . . . 1 no no . . . . 3.185 . -1.211 . -3.620 . 9.536 -4.238 0.148 36 . 18378 D6M H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 7.362 . -6.246 . -7.593 . 8.115 3.732 0.157 37 . 18378 D6M H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 10.228 . -4.684 . -2.574 . 1.767 0.013 1.171 38 . 18378 D6M H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 10.016 . -4.732 . -0.791 . 1.694 1.543 0.264 39 . 18378 D6M H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 11.813 . -6.054 . -0.633 . 0.442 0.407 -1.551 40 . 18378 D6M H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 10.956 . -7.306 . -1.596 . 0.515 -1.123 -0.643 41 . 18378 D6M H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 12.558 . -7.031 . -3.145 . -0.730 -0.073 1.227 42 . 18378 D6M H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 11.794 . -5.446 . -3.509 . -0.802 1.457 0.319 43 . 18378 D6M H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 13.907 . -5.822 . -1.348 . -2.054 0.321 -1.495 44 . 18378 D6M H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 14.304 . -5.411 . -3.051 . -1.981 -1.208 -0.588 45 . 18378 D6M H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 12.277 . -3.771 . -1.514 . -3.226 -0.158 1.282 46 . 18378 D6M H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 14.036 . -3.499 . -1.272 . -3.299 1.371 0.375 47 . 18378 D6M H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . 14.231 . -2.418 . -3.232 . -4.550 0.235 -1.439 48 . 18378 D6M H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . 13.332 . -3.700 . -4.112 . -4.478 -1.294 -0.532 49 . 18378 D6M H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 11.310 . -2.636 . -3.887 . -5.722 -0.244 1.338 50 . 18378 D6M H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 11.763 . -1.865 . -2.329 . -5.795 1.286 0.431 51 . 18378 D6M H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 12.832 . -0.092 . -3.356 . -7.047 0.150 -1.384 52 . 18378 D6M H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . 13.217 . -1.037 . -4.834 . -6.974 -1.380 -0.477 53 . 18378 D6M H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . 11.162 . -0.650 . -5.789 . -8.219 -0.330 1.393 54 . 18378 D6M H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . 10.323 . -0.534 . -4.205 . -8.292 1.200 0.486 55 . 18378 D6M H221 H221 H221 H221 . H . . N 0 . . . 0 no no . . . . 12.289 . 1.565 . -5.206 . -9.543 0.064 -1.328 56 . 18378 D6M H222 H222 H222 H222 . H . . N 0 . . . 0 no no . . . . 10.526 . 1.631 . -5.541 . -9.470 -1.466 -0.421 57 . 18378 D6M H231 H231 H231 H231 . H . . N 0 . . . 0 no no . . . . 10.031 . 2.297 . -3.440 . -10.715 -0.416 1.449 58 . 18378 D6M H232 H232 H232 H232 . H . . N 0 . . . 0 no no . . . . 11.192 . 1.144 . -2.700 . -10.788 1.114 0.542 59 . 18378 D6M H241 H241 H241 H241 . H . . N 0 . . . 0 no no . . . . 12.775 . 2.727 . -2.482 . -12.040 -0.022 -1.273 60 . 18378 D6M H242 H242 H242 H242 . H . . N 0 . . . 0 no no . . . . 12.537 . 3.307 . -4.165 . -11.967 -1.551 -0.366 61 . 18378 D6M H251 H251 H251 H251 . H . . N 0 . . . 0 no no . . . . 10.518 . 4.562 . -3.402 . -13.212 -0.501 1.505 62 . 18378 D6M H252 H252 H252 H252 . H . . N 0 . . . 0 no no . . . . 10.873 . 4.049 . -1.718 . -13.284 1.028 0.597 63 . 18378 D6M H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 11.706 . 6.325 . -2.158 . -14.463 -1.637 -0.310 64 . 18378 D6M H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 13.058 . 5.189 . -1.832 . -15.387 -0.261 0.339 65 . 18378 D6M H263 H263 H263 H263 . H . . N 0 . . . 0 no no . . . . 12.703 . 5.702 . -3.516 . -14.536 -0.108 -1.217 66 . 18378 D6M 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 O01 C02 no N 1 . 18378 D6M 2 . SING C02 N03 no N 2 . 18378 D6M 3 . SING C02 C12 no N 3 . 18378 D6M 4 . SING N03 C04 no N 4 . 18378 D6M 5 . SING C04 C05 no N 5 . 18378 D6M 6 . SING C04 C09 no N 6 . 18378 D6M 7 . SING C05 C06 no N 7 . 18378 D6M 8 . SING C06 C07 no N 8 . 18378 D6M 9 . DOUB C07 O08 no N 9 . 18378 D6M 10 . SING C07 OXT no N 10 . 18378 D6M 11 . DOUB C09 O10 no N 11 . 18378 D6M 12 . SING C09 O11 no N 12 . 18378 D6M 13 . SING C12 C13 no N 13 . 18378 D6M 14 . SING C13 C14 no N 14 . 18378 D6M 15 . SING C14 C15 no N 15 . 18378 D6M 16 . SING C15 C16 no N 16 . 18378 D6M 17 . SING C16 C17 no N 17 . 18378 D6M 18 . SING C17 C18 no N 18 . 18378 D6M 19 . SING C18 C19 no N 19 . 18378 D6M 20 . SING C19 C20 no N 20 . 18378 D6M 21 . SING C20 C21 no N 21 . 18378 D6M 22 . SING C21 C22 no N 22 . 18378 D6M 23 . SING C22 C23 no N 23 . 18378 D6M 24 . SING C23 C24 no N 24 . 18378 D6M 25 . SING C24 C25 no N 25 . 18378 D6M 26 . SING C25 C26 no N 26 . 18378 D6M 27 . SING N03 H03 no N 27 . 18378 D6M 28 . SING C12 H121 no N 28 . 18378 D6M 29 . SING C12 H122 no N 29 . 18378 D6M 30 . SING C04 H04 no N 30 . 18378 D6M 31 . SING C05 H051 no N 31 . 18378 D6M 32 . SING C05 H052 no N 32 . 18378 D6M 33 . SING C06 H061 no N 33 . 18378 D6M 34 . SING C06 H062 no N 34 . 18378 D6M 35 . SING OXT HX0 no N 35 . 18378 D6M 36 . SING O11 H11 no N 36 . 18378 D6M 37 . SING C13 H131 no N 37 . 18378 D6M 38 . SING C13 H132 no N 38 . 18378 D6M 39 . SING C14 H141 no N 39 . 18378 D6M 40 . SING C14 H142 no N 40 . 18378 D6M 41 . SING C15 H151 no N 41 . 18378 D6M 42 . SING C15 H152 no N 42 . 18378 D6M 43 . SING C16 H161 no N 43 . 18378 D6M 44 . SING C16 H162 no N 44 . 18378 D6M 45 . SING C17 H171 no N 45 . 18378 D6M 46 . SING C17 H172 no N 46 . 18378 D6M 47 . SING C18 H181 no N 47 . 18378 D6M 48 . SING C18 H182 no N 48 . 18378 D6M 49 . SING C19 H191 no N 49 . 18378 D6M 50 . SING C19 H192 no N 50 . 18378 D6M 51 . SING C20 H201 no N 51 . 18378 D6M 52 . SING C20 H202 no N 52 . 18378 D6M 53 . SING C21 H211 no N 53 . 18378 D6M 54 . SING C21 H212 no N 54 . 18378 D6M 55 . SING C22 H221 no N 55 . 18378 D6M 56 . SING C22 H222 no N 56 . 18378 D6M 57 . SING C23 H231 no N 57 . 18378 D6M 58 . SING C23 H232 no N 58 . 18378 D6M 59 . SING C24 H241 no N 59 . 18378 D6M 60 . SING C24 H242 no N 60 . 18378 D6M 61 . SING C25 H251 no N 61 . 18378 D6M 62 . SING C25 H252 no N 62 . 18378 D6M 63 . SING C26 H261 no N 63 . 18378 D6M 64 . SING C26 H262 no N 64 . 18378 D6M 65 . SING C26 H263 no N 65 . 18378 D6M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18378 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.6 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% D2O / 90% H2O' _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 LIRAGLUTIDE '[U-13C; U-15N]' . . 1 $LIRAGLUTIDE . . 1.6 . . mM . . . . 18378 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 18378 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.9], temp [300], pressure [1], ionStrength [0.0]' 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' 0.0 . mM 18378 1 pH 7.900 . pH 18378 1 pressure 1.000 . atm 18378 1 temperature 300.000 . K 18378 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18378 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID AutoDep . . 18378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18378 1 stop_ save_ save_CNX _Software.Sf_category software _Software.Sf_framecode CNX _Software.Entry_ID 18378 _Software.ID 2 _Software.Name CNX _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CNX . . 18378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18378 2 stop_ save_ save_Pronto _Software.Sf_category software _Software.Sf_framecode Pronto _Software.Entry_ID 18378 _Software.ID 3 _Software.Name PRONTO _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kjur, Andersen and Poulsen' . . 18378 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18378 3 stop_ save_ save_XPLOR _Software.Sf_category software _Software.Sf_framecode XPLOR _Software.Entry_ID 18378 _Software.ID 4 _Software.Name X-PLOR _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 18378 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18378 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_AMX-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_AMX-600 _NMR_spectrometer.Entry_ID 18378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 18378 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Bruker_AMX-600 Bruker AMX . 600 . . . 18378 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 18378 _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 NOESY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_AMX-600 . . . . . . . . . . . . . . . . 18378 1 2 TOCSY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_AMX-600 . . . . . . . . . . . . . . . . 18378 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18378 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_AMX-600 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO protons . . . . ppm 4.75 internal indirect 1 . . . . . . . . . 18378 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18378 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4apd/ebi/liraglutide_nmr_assign_3_4.txt.csh' _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 NOESY 1 $sample_1 solution 18378 1 2 TOCSY 1 $sample_1 solution 18378 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HIS HA H 1 3.97 . . 1 . 1 . . 1 HIS HA . 18378 1 2 . 1 1 1 1 HIS HB2 H 1 3.05 . . 2 . 2 . . 1 HIS HB2 . 18378 1 3 . 1 1 1 1 HIS HB3 H 1 3.11 . . 2 . 3 . . 1 HIS HB3 . 18378 1 4 . 1 1 1 1 HIS HD2 H 1 7.05 . . 1 . 4 . . 1 HIS HD2 . 18378 1 5 . 1 1 1 1 HIS HE1 H 1 7.85 . . 1 . 5 . . 1 HIS HE1 . 18378 1 6 . 1 1 2 2 ALA HA H 1 4.37 . . 1 . 6 . . 2 ALA HA . 18378 1 7 . 1 1 2 2 ALA HB1 H 1 1.39 . . 1 . 7 . . 2 ALA HB1 . 18378 1 8 . 1 1 2 2 ALA HB2 H 1 1.39 . . 1 . 7 . . 2 ALA HB2 . 18378 1 9 . 1 1 2 2 ALA HB3 H 1 1.39 . . 1 . 7 . . 2 ALA HB3 . 18378 1 10 . 1 1 3 3 GLU H H 1 8.70 . . 1 . 8 . . 3 GLU H . 18378 1 11 . 1 1 3 3 GLU HA H 1 4.31 . . 1 . 9 . . 3 GLU HA . 18378 1 12 . 1 1 3 3 GLU HB2 H 1 2.00 . . 2 . 10 . . 3 GLU HB2 . 18378 1 13 . 1 1 3 3 GLU HB3 H 1 2.11 . . 2 . 11 . . 3 GLU HB3 . 18378 1 14 . 1 1 3 3 GLU HG2 H 1 2.33 . . 2 . 12 . . 3 GLU HG2 . 18378 1 15 . 1 1 3 3 GLU HG3 H 1 2.33 . . 2 . 13 . . 3 GLU HG3 . 18378 1 16 . 1 1 4 4 GLY H H 1 8.50 . . 1 . 14 . . 4 GLY H . 18378 1 17 . 1 1 4 4 GLY HA2 H 1 4.01 . . 2 . 15 . . 4 GLY HA2 . 18378 1 18 . 1 1 4 4 GLY HA3 H 1 4.01 . . 2 . 16 . . 4 GLY HA3 . 18378 1 19 . 1 1 5 5 THR H H 1 7.97 . . 1 . 17 . . 5 THR H . 18378 1 20 . 1 1 5 5 THR HA H 1 4.34 . . 1 . 18 . . 5 THR HA . 18378 1 21 . 1 1 5 5 THR HB H 1 4.15 . . 1 . 19 . . 5 THR HB . 18378 1 22 . 1 1 5 5 THR HG21 H 1 1.11 . . 1 . 20 . . 5 THR HG21 . 18378 1 23 . 1 1 5 5 THR HG22 H 1 1.11 . . 1 . 20 . . 5 THR HG22 . 18378 1 24 . 1 1 5 5 THR HG23 H 1 1.11 . . 1 . 20 . . 5 THR HG23 . 18378 1 25 . 1 1 6 6 PHE H H 1 8.42 . . 1 . 21 . . 6 PHE H . 18378 1 26 . 1 1 6 6 PHE HA H 1 4.70 . . 1 . 22 . . 6 PHE HA . 18378 1 27 . 1 1 6 6 PHE HB2 H 1 3.00 . . 2 . 23 . . 6 PHE HB2 . 18378 1 28 . 1 1 6 6 PHE HB3 H 1 3.13 . . 2 . 24 . . 6 PHE HB3 . 18378 1 29 . 1 1 6 6 PHE HD1 H 1 7.20 . . 3 . 25 . . 6 PHE HD1 . 18378 1 30 . 1 1 6 6 PHE HD2 H 1 7.20 . . 3 . 26 . . 6 PHE HD2 . 18378 1 31 . 1 1 6 6 PHE HE1 H 1 7.25 . . 3 . 27 . . 6 PHE HE1 . 18378 1 32 . 1 1 6 6 PHE HE2 H 1 7.25 . . 3 . 28 . . 6 PHE HE2 . 18378 1 33 . 1 1 7 7 THR H H 1 8.12 . . 1 . 29 . . 7 THR H . 18378 1 34 . 1 1 7 7 THR HA H 1 4.31 . . 1 . 30 . . 7 THR HA . 18378 1 35 . 1 1 7 7 THR HB H 1 4.22 . . 1 . 31 . . 7 THR HB . 18378 1 36 . 1 1 7 7 THR HG21 H 1 1.17 . . 1 . 32 . . 7 THR HG21 . 18378 1 37 . 1 1 7 7 THR HG22 H 1 1.17 . . 1 . 32 . . 7 THR HG22 . 18378 1 38 . 1 1 7 7 THR HG23 H 1 1.17 . . 1 . 32 . . 7 THR HG23 . 18378 1 39 . 1 1 8 8 SER H H 1 8.24 . . 1 . 33 . . 8 SER H . 18378 1 40 . 1 1 8 8 SER HA H 1 4.45 . . 1 . 34 . . 8 SER HA . 18378 1 41 . 1 1 8 8 SER HB2 H 1 3.93 . . 2 . 35 . . 8 SER HB2 . 18378 1 42 . 1 1 8 8 SER HB3 H 1 3.87 . . 2 . 36 . . 8 SER HB3 . 18378 1 43 . 1 1 9 9 ASP H H 1 8.43 . . 1 . 37 . . 9 ASP H . 18378 1 44 . 1 1 9 9 ASP HA H 1 4.68 . . 1 . 38 . . 9 ASP HA . 18378 1 45 . 1 1 9 9 ASP HB2 H 1 2.75 . . 2 . 39 . . 9 ASP HB2 . 18378 1 46 . 1 1 9 9 ASP HB3 H 1 2.70 . . 2 . 40 . . 9 ASP HB3 . 18378 1 47 . 1 1 10 10 VAL H H 1 8.17 . . 1 . 41 . . 10 VAL H . 18378 1 48 . 1 1 10 10 VAL HA H 1 4.05 . . 1 . 42 . . 10 VAL HA . 18378 1 49 . 1 1 10 10 VAL HB H 1 2.11 . . 1 . 43 . . 10 VAL HB . 18378 1 50 . 1 1 10 10 VAL HG11 H 1 0.90 . . 2 . 44 . . 10 VAL HG11 . 18378 1 51 . 1 1 10 10 VAL HG12 H 1 0.90 . . 2 . 44 . . 10 VAL HG12 . 18378 1 52 . 1 1 10 10 VAL HG13 H 1 0.90 . . 2 . 44 . . 10 VAL HG13 . 18378 1 53 . 1 1 10 10 VAL HG21 H 1 0.90 . . 2 . 45 . . 10 VAL HG21 . 18378 1 54 . 1 1 10 10 VAL HG22 H 1 0.90 . . 2 . 45 . . 10 VAL HG22 . 18378 1 55 . 1 1 10 10 VAL HG23 H 1 0.90 . . 2 . 45 . . 10 VAL HG23 . 18378 1 56 . 1 1 11 11 SER H H 1 8.17 . . 1 . 46 . . 11 SER H . 18378 1 57 . 1 1 11 11 SER HA H 1 4.39 . . 1 . 47 . . 11 SER HA . 18378 1 58 . 1 1 11 11 SER HB2 H 1 3.84 . . 2 . 48 . . 11 SER HB2 . 18378 1 59 . 1 1 11 11 SER HB3 H 1 3.84 . . 2 . 49 . . 11 SER HB3 . 18378 1 60 . 1 1 12 12 SER H H 1 8.32 . . 1 . 50 . . 12 SER H . 18378 1 61 . 1 1 12 12 SER HA H 1 4.30 . . 1 . 51 . . 12 SER HA . 18378 1 62 . 1 1 12 12 SER HB2 H 1 3.87 . . 2 . 52 . . 12 SER HB2 . 18378 1 63 . 1 1 12 12 SER HB3 H 1 3.92 . . 2 . 53 . . 12 SER HB3 . 18378 1 64 . 1 1 13 13 TYR H H 1 7.97 . . 1 . 54 . . 13 TYR H . 18378 1 65 . 1 1 13 13 TYR HA H 1 4.48 . . 1 . 55 . . 13 TYR HA . 18378 1 66 . 1 1 13 13 TYR HB2 H 1 2.95 . . 2 . 56 . . 13 TYR HB2 . 18378 1 67 . 1 1 13 13 TYR HB3 H 1 3.01 . . 2 . 57 . . 13 TYR HB3 . 18378 1 68 . 1 1 13 13 TYR HD1 H 1 6.99 . . 3 . 58 . . 13 TYR HD1 . 18378 1 69 . 1 1 13 13 TYR HD2 H 1 6.99 . . 3 . 59 . . 13 TYR HD2 . 18378 1 70 . 1 1 13 13 TYR HE1 H 1 6.72 . . 3 . 60 . . 13 TYR HE1 . 18378 1 71 . 1 1 13 13 TYR HE2 H 1 6.72 . . 3 . 61 . . 13 TYR HE2 . 18378 1 72 . 1 1 14 14 LEU H H 1 7.96 . . 1 . 62 . . 14 LEU H . 18378 1 73 . 1 1 14 14 LEU HA H 1 4.18 . . 1 . 63 . . 14 LEU HA . 18378 1 74 . 1 1 14 14 LEU HB2 H 1 1.52 . . 2 . 64 . . 14 LEU HB2 . 18378 1 75 . 1 1 14 14 LEU HB3 H 1 1.52 . . 2 . 65 . . 14 LEU HB3 . 18378 1 76 . 1 1 14 14 LEU HG H 1 1.63 . . 1 . 66 . . 14 LEU HG . 18378 1 77 . 1 1 14 14 LEU HD11 H 1 0.79 . . 2 . 67 . . 14 LEU HD11 . 18378 1 78 . 1 1 14 14 LEU HD12 H 1 0.79 . . 2 . 67 . . 14 LEU HD12 . 18378 1 79 . 1 1 14 14 LEU HD13 H 1 0.79 . . 2 . 67 . . 14 LEU HD13 . 18378 1 80 . 1 1 14 14 LEU HD21 H 1 0.84 . . 2 . 68 . . 14 LEU HD21 . 18378 1 81 . 1 1 14 14 LEU HD22 H 1 0.84 . . 2 . 68 . . 14 LEU HD22 . 18378 1 82 . 1 1 14 14 LEU HD23 H 1 0.84 . . 2 . 68 . . 14 LEU HD23 . 18378 1 83 . 1 1 15 15 GLU H H 1 7.59 . . 1 . 69 . . 15 GLU H . 18378 1 84 . 1 1 15 15 GLU HA H 1 4.14 . . 1 . 70 . . 15 GLU HA . 18378 1 85 . 1 1 15 15 GLU HB2 H 1 2.16 . . 2 . 71 . . 15 GLU HB2 . 18378 1 86 . 1 1 15 15 GLU HB3 H 1 1.87 . . 2 . 72 . . 15 GLU HB3 . 18378 1 87 . 1 1 15 15 GLU HG2 H 1 2.05 . . 2 . 73 . . 15 GLU HG2 . 18378 1 88 . 1 1 15 15 GLU HG3 H 1 2.05 . . 2 . 74 . . 15 GLU HG3 . 18378 1 89 . 1 1 17 17 GLN H H 1 8.22 . . 1 . 75 . . 17 GLN H . 18378 1 90 . 1 1 17 17 GLN HA H 1 4.12 . . 1 . 76 . . 17 GLN HA . 18378 1 91 . 1 1 17 17 GLN HB2 H 1 2.07 . . 2 . 77 . . 17 GLN HB2 . 18378 1 92 . 1 1 17 17 GLN HB3 H 1 2.07 . . 2 . 78 . . 17 GLN HB3 . 18378 1 93 . 1 1 17 17 GLN HG2 H 1 2.32 . . 2 . 79 . . 17 GLN HG2 . 18378 1 94 . 1 1 17 17 GLN HG3 H 1 2.32 . . 2 . 80 . . 17 GLN HG3 . 18378 1 95 . 1 1 17 17 GLN HE21 H 1 7.53 . . 1 . 81 . . 17 GLN HE21 . 18378 1 96 . 1 1 17 17 GLN HE22 H 1 6.68 . . 1 . 82 . . 17 GLN HE22 . 18378 1 97 . 1 1 18 18 ALA H H 1 8.19 . . 1 . 83 . . 18 ALA H . 18378 1 98 . 1 1 18 18 ALA HA H 1 4.15 . . 1 . 84 . . 18 ALA HA . 18378 1 99 . 1 1 18 18 ALA HB1 H 1 1.38 . . 1 . 85 . . 18 ALA HB1 . 18378 1 100 . 1 1 18 18 ALA HB2 H 1 1.38 . . 1 . 85 . . 18 ALA HB2 . 18378 1 101 . 1 1 18 18 ALA HB3 H 1 1.38 . . 1 . 85 . . 18 ALA HB3 . 18378 1 102 . 1 1 19 19 ALA H H 1 8.07 . . 1 . 86 . . 19 ALA H . 18378 1 103 . 1 1 19 19 ALA HA H 1 4.03 . . 1 . 87 . . 19 ALA HA . 18378 1 104 . 1 1 19 19 ALA HB1 H 1 1.36 . . 1 . 88 . . 19 ALA HB1 . 18378 1 105 . 1 1 19 19 ALA HB2 H 1 1.36 . . 1 . 88 . . 19 ALA HB2 . 18378 1 106 . 1 1 19 19 ALA HB3 H 1 1.36 . . 1 . 88 . . 19 ALA HB3 . 18378 1 107 . 1 1 20 20 LYS HA H 1 3.89 . . 1 . 90 . . 20 LYS HA . 18378 1 108 . 1 1 20 20 LYS HB2 H 1 1.84 . . 2 . 91 . . 20 LYS HB2 . 18378 1 109 . 1 1 20 20 LYS HG2 H 1 1.44 . . 2 . 93 . . 20 LYS HG2 . 18378 1 110 . 1 1 20 20 LYS HD2 H 1 1.36 . . 2 . 95 . . 20 LYS HD2 . 18378 1 111 . 1 1 20 20 LYS HE2 H 1 3.03 . . 2 . 97 . . 20 LYS HE2 . 18378 1 112 . 1 1 20 20 LYS HZ1 H 1 7.74 . . 1 . 99 . . 20 LYS HZ1 . 18378 1 113 . 1 1 20 20 LYS HZ2 H 1 7.74 . . 1 . 99 . . 20 LYS HZ2 . 18378 1 114 . 1 1 20 20 LYS HZ3 H 1 7.74 . . 1 . 99 . . 20 LYS HZ2 . 18378 1 115 . 1 1 21 21 GLU H H 1 8.10 . . 1 . 100 . . 21 GLU H . 18378 1 116 . 1 1 21 21 GLU HA H 1 4.09 . . 1 . 101 . . 21 GLU HA . 18378 1 117 . 1 1 21 21 GLU HB2 H 1 2.14 . . 2 . 102 . . 21 GLU HB2 . 18378 1 118 . 1 1 21 21 GLU HB3 H 1 2.09 . . 2 . 103 . . 21 GLU HB3 . 18378 1 119 . 1 1 21 21 GLU HG2 H 1 2.43 . . 2 . 104 . . 21 GLU HG2 . 18378 1 120 . 1 1 21 21 GLU HG3 H 1 2.30 . . 2 . 105 . . 21 GLU HG3 . 18378 1 121 . 1 1 22 22 PHE H H 1 8.07 . . 1 . 106 . . 22 PHE H . 18378 1 122 . 1 1 22 22 PHE HA H 1 4.30 . . 1 . 107 . . 22 PHE HA . 18378 1 123 . 1 1 22 22 PHE HB2 H 1 3.15 . . 2 . 108 . . 22 PHE HB2 . 18378 1 124 . 1 1 22 22 PHE HB3 H 1 3.15 . . 2 . 109 . . 22 PHE HB3 . 18378 1 125 . 1 1 22 22 PHE HD1 H 1 7.01 . . 3 . 110 . . 22 PHE HD1 . 18378 1 126 . 1 1 22 22 PHE HD2 H 1 7.01 . . 3 . 111 . . 22 PHE HD2 . 18378 1 127 . 1 1 22 22 PHE HE1 H 1 7.12 . . 3 . 112 . . 22 PHE HE1 . 18378 1 128 . 1 1 22 22 PHE HE2 H 1 7.12 . . 3 . 113 . . 22 PHE HE2 . 18378 1 129 . 1 1 23 23 ILE H H 1 8.19 . . 1 . 114 . . 23 ILE H . 18378 1 130 . 1 1 23 23 ILE HA H 1 3.51 . . 1 . 115 . . 23 ILE HA . 18378 1 131 . 1 1 23 23 ILE HB H 1 1.97 . . 1 . 116 . . 23 ILE HB . 18378 1 132 . 1 1 23 23 ILE HG12 H 1 1.78 . . 2 . 117 . . 23 ILE HG12 . 18378 1 133 . 1 1 23 23 ILE HG13 H 1 1.25 . . 2 . 118 . . 23 ILE HG13 . 18378 1 134 . 1 1 23 23 ILE HG21 H 1 0.87 . . 1 . 119 . . 23 ILE HG21 . 18378 1 135 . 1 1 23 23 ILE HG22 H 1 0.87 . . 1 . 119 . . 23 ILE HG22 . 18378 1 136 . 1 1 23 23 ILE HG23 H 1 0.87 . . 1 . 119 . . 23 ILE HG23 . 18378 1 137 . 1 1 23 23 ILE HD11 H 1 0.82 . . 1 . 120 . . 23 ILE HD11 . 18378 1 138 . 1 1 23 23 ILE HD12 H 1 0.82 . . 1 . 120 . . 23 ILE HD12 . 18378 1 139 . 1 1 23 23 ILE HD13 H 1 0.82 . . 1 . 120 . . 23 ILE HD13 . 18378 1 140 . 1 1 24 24 ALA H H 1 8.03 . . 1 . 121 . . 24 ALA H . 18378 1 141 . 1 1 24 24 ALA HA H 1 3.96 . . 1 . 122 . . 24 ALA HA . 18378 1 142 . 1 1 24 24 ALA HB1 H 1 1.48 . . 1 . 123 . . 24 ALA HB1 . 18378 1 143 . 1 1 24 24 ALA HB2 H 1 1.48 . . 1 . 123 . . 24 ALA HB2 . 18378 1 144 . 1 1 24 24 ALA HB3 H 1 1.48 . . 1 . 123 . . 24 ALA HB3 . 18378 1 145 . 1 1 25 25 TRP H H 1 7.86 . . 1 . 124 . . 25 TRP H . 18378 1 146 . 1 1 25 25 TRP HA H 1 4.13 . . 1 . 125 . . 25 TRP HA . 18378 1 147 . 1 1 25 25 TRP HB2 H 1 3.50 . . 2 . 126 . . 25 TRP HB2 . 18378 1 148 . 1 1 25 25 TRP HB3 H 1 3.25 . . 2 . 127 . . 25 TRP HB3 . 18378 1 149 . 1 1 25 25 TRP HD1 H 1 7.16 . . 1 . 128 . . 25 TRP HD1 . 18378 1 150 . 1 1 25 25 TRP HE1 H 1 10.06 . . 1 . 129 . . 25 TRP HE1 . 18378 1 151 . 1 1 25 25 TRP HE3 H 1 7.22 . . 1 . 130 . . 25 TRP HE3 . 18378 1 152 . 1 1 25 25 TRP HZ2 H 1 7.36 . . 1 . 131 . . 25 TRP HZ2 . 18378 1 153 . 1 1 25 25 TRP HZ3 H 1 6.84 . . 1 . 132 . . 25 TRP HZ3 . 18378 1 154 . 1 1 25 25 TRP HH2 H 1 7.04 . . 1 . 133 . . 25 TRP HH2 . 18378 1 155 . 1 1 26 26 LEU H H 1 8.05 . . 1 . 134 . . 26 LEU H . 18378 1 156 . 1 1 26 26 LEU HA H 1 3.43 . . 1 . 135 . . 26 LEU HA . 18378 1 157 . 1 1 26 26 LEU HB2 H 1 1.64 . . 2 . 136 . . 26 LEU HB2 . 18378 1 158 . 1 1 26 26 LEU HB3 H 1 1.36 . . 2 . 137 . . 26 LEU HB3 . 18378 1 159 . 1 1 26 26 LEU HG H 1 1.44 . . 1 . 138 . . 26 LEU HG . 18378 1 160 . 1 1 26 26 LEU HD11 H 1 0.66 . . 2 . 139 . . 26 LEU HD11 . 18378 1 161 . 1 1 26 26 LEU HD12 H 1 0.66 . . 2 . 139 . . 26 LEU HD12 . 18378 1 162 . 1 1 26 26 LEU HD13 H 1 0.66 . . 2 . 139 . . 26 LEU HD13 . 18378 1 163 . 1 1 26 26 LEU HD21 H 1 0.66 . . 2 . 140 . . 26 LEU HD21 . 18378 1 164 . 1 1 26 26 LEU HD22 H 1 0.66 . . 2 . 140 . . 26 LEU HD22 . 18378 1 165 . 1 1 26 26 LEU HD23 H 1 0.66 . . 2 . 140 . . 26 LEU HD23 . 18378 1 166 . 1 1 27 27 VAL H H 1 7.86 . . 1 . 141 . . 27 VAL H . 18378 1 167 . 1 1 27 27 VAL HA H 1 3.83 . . 1 . 142 . . 27 VAL HA . 18378 1 168 . 1 1 27 27 VAL HB H 1 2.15 . . 1 . 143 . . 27 VAL HB . 18378 1 169 . 1 1 27 27 VAL HG11 H 1 0.85 . . 2 . 144 . . 27 VAL HG11 . 18378 1 170 . 1 1 27 27 VAL HG12 H 1 0.85 . . 2 . 144 . . 27 VAL HG12 . 18378 1 171 . 1 1 27 27 VAL HG13 H 1 0.85 . . 2 . 144 . . 27 VAL HG13 . 18378 1 172 . 1 1 27 27 VAL HG21 H 1 0.90 . . 2 . 145 . . 27 VAL HG21 . 18378 1 173 . 1 1 27 27 VAL HG22 H 1 0.90 . . 2 . 145 . . 27 VAL HG22 . 18378 1 174 . 1 1 27 27 VAL HG23 H 1 0.90 . . 2 . 145 . . 27 VAL HG23 . 18378 1 175 . 1 1 28 28 ARG H H 1 7.69 . . 1 . 146 . . 28 ARG H . 18378 1 176 . 1 1 28 28 ARG HA H 1 4.19 . . 1 . 147 . . 28 ARG HA . 18378 1 177 . 1 1 28 28 ARG HB2 H 1 1.85 . . 2 . 148 . . 28 ARG HB2 . 18378 1 178 . 1 1 28 28 ARG HB3 H 1 1.85 . . 2 . 149 . . 28 ARG HB3 . 18378 1 179 . 1 1 28 28 ARG HG2 H 1 1.60 . . 2 . 150 . . 28 ARG HG2 . 18378 1 180 . 1 1 28 28 ARG HG3 H 1 1.60 . . 2 . 151 . . 28 ARG HG3 . 18378 1 181 . 1 1 28 28 ARG HD2 H 1 3.07 . . 2 . 152 . . 28 ARG HD2 . 18378 1 182 . 1 1 28 28 ARG HD3 H 1 3.07 . . 2 . 153 . . 28 ARG HD3 . 18378 1 183 . 1 1 29 29 GLY H H 1 8.00 . . 1 . 154 . . 29 GLY H . 18378 1 184 . 1 1 29 29 GLY HA2 H 1 3.77 . . 2 . 155 . . 29 GLY HA2 . 18378 1 185 . 1 1 29 29 GLY HA3 H 1 3.77 . . 2 . 156 . . 29 GLY HA3 . 18378 1 186 . 1 1 30 30 ARG H H 1 7.87 . . 1 . 157 . . 30 ARG H . 18378 1 187 . 1 1 30 30 ARG HA H 1 4.06 . . 1 . 158 . . 30 ARG HA . 18378 1 188 . 1 1 30 30 ARG HB2 H 1 1.62 . . 2 . 159 . . 30 ARG HB2 . 18378 1 189 . 1 1 30 30 ARG HB3 H 1 1.76 . . 2 . 160 . . 30 ARG HB3 . 18378 1 190 . 1 1 30 30 ARG HG2 H 1 1.42 . . 2 . 161 . . 30 ARG HG2 . 18378 1 191 . 1 1 30 30 ARG HG3 H 1 1.34 . . 2 . 162 . . 30 ARG HG3 . 18378 1 192 . 1 1 30 30 ARG HD2 H 1 2.92 . . 2 . 163 . . 30 ARG HD2 . 18378 1 193 . 1 1 30 30 ARG HD3 H 1 2.92 . . 2 . 164 . . 30 ARG HD3 . 18378 1 194 . 1 1 31 31 GLY H H 1 7.82 . . 1 . 165 . . 31 GLY H . 18378 1 195 . 1 1 31 31 GLY HA2 H 1 3.72 . . 2 . 166 . . 31 GLY HA2 . 18378 1 196 . 1 1 31 31 GLY HA3 H 1 3.72 . . 2 . 167 . . 31 GLY HA3 . 18378 1 stop_ save_