data_19071 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19071 _Entry.Title ; SOLUTION STRUCTURE OF LIPIDATED GLUCAGON ANALOG IN D-TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-03 _Entry.Accession_date 2013-03-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 B. Ward . P. . 19071 2 D. Ma . . . 19071 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' . 19071 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DIABETES . 19071 GLUCAGON . 19071 HELIX . 19071 LIPIDATED . 19071 OBESITY . 19071 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19071 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 192 19071 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 3 . . 2014-02-14 2013-03-03 update BMRB 'update entry citation' 19071 2 . . 2013-04-03 2013-03-03 update author 'update entry citation' 19071 1 . . 2013-03-25 2013-03-03 original author 'original release' 19071 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19070 'GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE (IN WATER)' 19071 PDB 2M5Q 'BMRB Entry Tracking System' 19071 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19071 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24327962 _Citation.Full_citation . _Citation.Title 'Peptide lipidation stabilizes structure to enhance biological function.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol Metab' _Citation.Journal_name_full 'Molecular metabolism' _Citation.Journal_volume 2 _Citation.Journal_issue 4 _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 468 _Citation.Page_last 479 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brian Ward . P. . 19071 1 2 Nickki Ottaway . L. . 19071 1 3 Diego Perez-Tilve . . . 19071 1 4 Dejian Ma . . . 19071 1 5 Vasily Gelfanov . M. . 19071 1 6 Matthias Tschop . H. . 19071 1 7 Richard Dimarchi . D. . 19071 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19071 _Assembly.ID 1 _Assembly.Name 'GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE' 1 $GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE A . yes native no no . . . 19071 1 2 'GGL, 1' 2 $entity_GGL B . yes native no no . . . 19071 1 3 'GGL, 2' 2 $entity_GGL B . yes native no no . . . 19071 1 4 PLM 3 $entity_PLM B . yes native no no . . . 19071 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 LYS 13 13 NZ . 2 . 2 GGL 1 1 CD . . . . . . . . . . 19071 1 2 covalent single . 2 . 2 GGL 1 1 N . 3 . 2 GGL 1 1 CD . . . . . . . . . . 19071 1 3 covalent single . 3 . 2 GGL 1 1 N . 4 . 3 PLM 1 1 C1 . . . . . . . . . . 19071 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE _Entity.Sf_category entity _Entity.Sf_framecode GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE _Entity.Entry_ID 19071 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HXQGTFTSDYSKKLDXRRAQ DFVQWLMNTX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'RESIDUES 1-29' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4269.445 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 no BMRB 19070 . GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE . . . . . 96.67 30 100.00 100.00 7.14e-10 . . . . 19071 1 2 no PDB 2M5P . "Solution Structure Of Lipidated Glucagon Analog In Water" . . . . . 96.67 30 100.00 100.00 7.14e-10 . . . . 19071 1 3 no PDB 2M5Q . "Solution Structure Of Lipidated Glucagon Analog In D-tfe" . . . . . 96.67 30 100.00 100.00 7.14e-10 . . . . 19071 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 . 19071 1 2 . AIB . 19071 1 3 . GLN . 19071 1 4 . GLY . 19071 1 5 . THR . 19071 1 6 . PHE . 19071 1 7 . THR . 19071 1 8 . SER . 19071 1 9 . ASP . 19071 1 10 . TYR . 19071 1 11 . SER . 19071 1 12 . LYS . 19071 1 13 . LYS . 19071 1 14 . LEU . 19071 1 15 . ASP . 19071 1 16 . AIB . 19071 1 17 . ARG . 19071 1 18 . ARG . 19071 1 19 . ALA . 19071 1 20 . GLN . 19071 1 21 . ASP . 19071 1 22 . PHE . 19071 1 23 . VAL . 19071 1 24 . GLN . 19071 1 25 . TRP . 19071 1 26 . LEU . 19071 1 27 . MET . 19071 1 28 . ASN . 19071 1 29 . THR . 19071 1 30 . NH2 . 19071 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 19071 1 . AIB 2 2 19071 1 . GLN 3 3 19071 1 . GLY 4 4 19071 1 . THR 5 5 19071 1 . PHE 6 6 19071 1 . THR 7 7 19071 1 . SER 8 8 19071 1 . ASP 9 9 19071 1 . TYR 10 10 19071 1 . SER 11 11 19071 1 . LYS 12 12 19071 1 . LYS 13 13 19071 1 . LEU 14 14 19071 1 . ASP 15 15 19071 1 . AIB 16 16 19071 1 . ARG 17 17 19071 1 . ARG 18 18 19071 1 . ALA 19 19 19071 1 . GLN 20 20 19071 1 . ASP 21 21 19071 1 . PHE 22 22 19071 1 . VAL 23 23 19071 1 . GLN 24 24 19071 1 . TRP 25 25 19071 1 . LEU 26 26 19071 1 . MET 27 27 19071 1 . ASN 28 28 19071 1 . THR 29 29 19071 1 . NH2 30 30 19071 1 stop_ save_ save_entity_GGL _Entity.Sf_category entity _Entity.Sf_framecode entity_GGL _Entity.Entry_ID 19071 _Entity.ID 2 _Entity.BMRB_code GGL _Entity.Name entity_GGL _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 GGL _Entity.Nonpolymer_comp_label $chem_comp_GGL _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 147.129 _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 'GAMMA-L-GLUTAMIC ACID' BMRB 19071 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GAMMA-L-GLUTAMIC ACID' BMRB 19071 2 GGL 'Three letter code' 19071 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 GGL $chem_comp_GGL 19071 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 GGL C 19071 2 2 1 GGL CA 19071 2 3 1 GGL CB 19071 2 4 1 GGL CD 19071 2 5 1 GGL CG 19071 2 6 1 GGL H 19071 2 7 1 GGL H2 19071 2 8 1 GGL HA 19071 2 9 1 GGL HB2 19071 2 10 1 GGL HB3 19071 2 11 1 GGL HE2 19071 2 12 1 GGL HG2 19071 2 13 1 GGL HG3 19071 2 14 1 GGL HXT 19071 2 15 1 GGL N 19071 2 16 1 GGL O 19071 2 17 1 GGL OE1 19071 2 18 1 GGL OE2 19071 2 19 1 GGL OXT 19071 2 stop_ save_ save_entity_PLM _Entity.Sf_category entity _Entity.Sf_framecode entity_PLM _Entity.Entry_ID 19071 _Entity.ID 3 _Entity.BMRB_code PLM _Entity.Name entity_PLM _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 PLM _Entity.Nonpolymer_comp_label $chem_comp_PLM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 256.424 _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 'PALMITIC ACID' BMRB 19071 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PALMITIC ACID' BMRB 19071 3 PLM 'Three letter code' 19071 3 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 PLM $chem_comp_PLM 19071 3 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 PLM C1 19071 3 2 1 PLM C2 19071 3 3 1 PLM C3 19071 3 4 1 PLM C4 19071 3 5 1 PLM C5 19071 3 6 1 PLM C6 19071 3 7 1 PLM C7 19071 3 8 1 PLM C8 19071 3 9 1 PLM C9 19071 3 10 1 PLM CA 19071 3 11 1 PLM CB 19071 3 12 1 PLM CC 19071 3 13 1 PLM CD 19071 3 14 1 PLM CE 19071 3 15 1 PLM CF 19071 3 16 1 PLM CG 19071 3 17 1 PLM H 19071 3 18 1 PLM H21 19071 3 19 1 PLM H22 19071 3 20 1 PLM H31 19071 3 21 1 PLM H32 19071 3 22 1 PLM H41 19071 3 23 1 PLM H42 19071 3 24 1 PLM H51 19071 3 25 1 PLM H52 19071 3 26 1 PLM H61 19071 3 27 1 PLM H62 19071 3 28 1 PLM H71 19071 3 29 1 PLM H72 19071 3 30 1 PLM H81 19071 3 31 1 PLM H82 19071 3 32 1 PLM H91 19071 3 33 1 PLM H92 19071 3 34 1 PLM HA1 19071 3 35 1 PLM HA2 19071 3 36 1 PLM HB1 19071 3 37 1 PLM HB2 19071 3 38 1 PLM HC1 19071 3 39 1 PLM HC2 19071 3 40 1 PLM HD1 19071 3 41 1 PLM HD2 19071 3 42 1 PLM HE1 19071 3 43 1 PLM HE2 19071 3 44 1 PLM HF1 19071 3 45 1 PLM HF2 19071 3 46 1 PLM HG1 19071 3 47 1 PLM HG2 19071 3 48 1 PLM HG3 19071 3 49 1 PLM O1 19071 3 50 1 PLM O2 19071 3 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 19071 _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 $GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19071 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 19071 _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 $GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'SEQUENCE ORIGINATES FROM A NATURAL HUMAN SEQ' . . 19071 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 19071 _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.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 19071 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19071 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 19071 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19071 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 19071 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 19071 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 19071 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 19071 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 19071 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 . 19071 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 19071 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 19071 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 19071 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 19071 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 19071 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 19071 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 19071 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 19071 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 19071 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 19071 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 19071 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 19071 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 19071 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 19071 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 19071 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 . 19071 AIB 2 . SING N H no N 2 . 19071 AIB 3 . SING N H2 no N 3 . 19071 AIB 4 . SING CA C no N 4 . 19071 AIB 5 . SING CA CB1 no N 5 . 19071 AIB 6 . SING CA CB2 no N 6 . 19071 AIB 7 . DOUB C O no N 7 . 19071 AIB 8 . SING C OXT no N 8 . 19071 AIB 9 . SING OXT HO2 no N 9 . 19071 AIB 10 . SING CB1 HB11 no N 10 . 19071 AIB 11 . SING CB1 HB12 no N 11 . 19071 AIB 12 . SING CB1 HB13 no N 12 . 19071 AIB 13 . SING CB2 HB21 no N 13 . 19071 AIB 14 . SING CB2 HB22 no N 14 . 19071 AIB 15 . SING CB2 HB23 no N 15 . 19071 AIB stop_ save_ save_chem_comp_GGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GGL _Chem_comp.Entry_ID 19071 _Chem_comp.ID GGL _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-L-GLUTAMIC ACID' _Chem_comp.Type 'L-GAMMA-PEPTIDE, C-DELTA LINKING' _Chem_comp.BMRB_code GGL _Chem_comp.PDB_code GGL _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 E _Chem_comp.Three_letter_code GGL _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/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 'L-GLUTAMIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 . _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 C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 19071 GGL C(CC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 19071 GGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 19071 GGL N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 19071 GGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 19071 GGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 19071 GGL WHUUTDBJXJRKMK-VKHMYHEASA-N InChIKey InChI 1.03 19071 GGL 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-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 19071 GGL 'L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 19071 GGL 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 . . . . 88.261 . -7.660 . -9.990 . 1.199 1.867 -0.117 1 . 19071 GGL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 87.744 . -7.276 . -11.334 . 1.138 0.515 0.453 2 . 19071 GGL C C C C . C . . N 0 . . . 1 no no . . . . 88.474 . -6.030 . -11.811 . 2.364 -0.260 0.041 3 . 19071 GGL O O O O . O . . N 0 . . . 1 no no . . . . 88.969 . -5.292 . -10.943 . 3.010 0.096 -0.916 4 . 19071 GGL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 86.234 . -7.012 . -11.267 . -0.113 -0.200 -0.062 5 . 19071 GGL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 85.437 . -8.194 . -10.746 . -1.360 0.517 0.461 6 . 19071 GGL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 83.937 . -7.944 . -10.707 . -2.593 -0.187 -0.046 7 . 19071 GGL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 83.425 . -7.140 . -11.520 . -2.485 -1.161 -0.753 8 . 19071 GGL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 83.260 . -8.567 . -9.862 . -3.811 0.269 0.287 9 . 19071 GGL OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 88.543 . -5.801 . -13.033 . 2.737 -1.345 0.737 10 . 19071 GGL H H H H . H . . N 0 . . . 1 no no . . . . 87.785 . -8.479 . -9.671 . 1.237 1.834 -1.125 11 . 19071 GGL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 89.241 . -7.847 . -10.051 . 0.421 2.427 0.197 12 . 19071 GGL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 87.920 . -8.099 . -12.043 . 1.098 0.580 1.540 13 . 19071 GGL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 86.064 . -6.160 . -10.592 . -0.117 -0.187 -1.152 14 . 19071 GGL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 85.881 . -6.781 . -12.283 . -0.113 -1.231 0.289 15 . 19071 GGL HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 85.624 . -9.052 . -11.408 . -1.357 0.504 1.551 16 . 19071 GGL HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 85.775 . -8.411 . -9.722 . -1.360 1.548 0.109 17 . 19071 GGL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 82.345 . -8.328 . -9.951 . -4.571 -0.215 -0.062 18 . 19071 GGL HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 89.022 . -4.994 . -13.178 . 3.530 -1.809 0.435 19 . 19071 GGL 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 . 19071 GGL 2 . SING N H no N 2 . 19071 GGL 3 . SING N H2 no N 3 . 19071 GGL 4 . SING CA C no N 4 . 19071 GGL 5 . SING CA CB no N 5 . 19071 GGL 6 . SING CA HA no N 6 . 19071 GGL 7 . DOUB C O no N 7 . 19071 GGL 8 . SING C OXT no N 8 . 19071 GGL 9 . SING CB CG no N 9 . 19071 GGL 10 . SING CB HB2 no N 10 . 19071 GGL 11 . SING CB HB3 no N 11 . 19071 GGL 12 . SING CG CD no N 12 . 19071 GGL 13 . SING CG HG2 no N 13 . 19071 GGL 14 . SING CG HG3 no N 14 . 19071 GGL 15 . DOUB CD OE1 no N 15 . 19071 GGL 16 . SING CD OE2 no N 16 . 19071 GGL 17 . SING OE2 HE2 no N 17 . 19071 GGL 18 . SING OXT HXT no N 18 . 19071 GGL stop_ save_ save_chem_comp_PLM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PLM _Chem_comp.Entry_ID 19071 _Chem_comp.ID PLM _Chem_comp.Provenance PDB _Chem_comp.Name 'PALMITIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PLM _Chem_comp.PDB_code PLM _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 FAT,PLY _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PLM _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) _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 'C16 H32 O2' _Chem_comp.Formula_weight 256.424 _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 1LIE _Chem_comp.Processing_site PDBJ _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)O SMILES 'OpenEye OEToolkits' 1.5.0 19071 PLM CCCCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19071 PLM CCCCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 19071 PLM CCCCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 19071 PLM InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI InChI 1.03 19071 PLM IPCSVZSSVZVIGE-UHFFFAOYSA-N InChIKey InChI 1.03 19071 PLM O=C(O)CCCCCCCCCCCCCCC SMILES ACDLabs 10.04 19071 PLM 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 'hexadecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19071 PLM 'hexadecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19071 PLM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -44.797 . 67.181 . -6.007 . 0.142 0.001 -8.190 1 . 19071 PLM O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -45.197 . 66.011 . -6.150 . -0.449 -0.004 -9.395 2 . 19071 PLM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -43.601 . 67.509 . -6.162 . 1.347 0.014 -8.109 3 . 19071 PLM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -45.810 . 68.243 . -5.609 . -0.697 -0.007 -6.939 4 . 19071 PLM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -45.543 . 69.607 . -6.238 . 0.215 0.002 -5.711 5 . 19071 PLM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -46.461 . 70.654 . -5.622 . -0.636 -0.007 -4.441 6 . 19071 PLM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -46.177 . 72.051 . -6.141 . 0.276 0.003 -3.214 7 . 19071 PLM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -46.910 . 72.314 . -7.437 . -0.576 -0.006 -1.943 8 . 19071 PLM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -48.412 . 72.321 . -7.219 . 0.337 0.003 -0.716 9 . 19071 PLM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -49.152 . 72.429 . -8.534 . -0.515 -0.005 0.553 10 . 19071 PLM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -50.654 . 72.326 . -8.324 . 0.398 0.004 1.781 11 . 19071 PLM CA CA CA CA . C . . N 0 . . . 1 no no . . . . -51.400 . 72.369 . -9.642 . -0.454 -0.005 3.051 12 . 19071 PLM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -51.090 . 71.161 . -10.508 . 0.459 0.005 4.279 13 . 19071 PLM CC CC CC CC . C . . N 0 . . . 1 no no . . . . -51.661 . 71.343 . -11.904 . -0.393 -0.004 5.549 14 . 19071 PLM CD CD CD CD . C . . N 0 . . . 1 no no . . . . -51.577 . 70.068 . -12.725 . 0.520 0.005 6.776 15 . 19071 PLM CE CE CE CE . C . . N 0 . . . 1 no no . . . . -51.979 . 70.319 . -14.179 . -0.332 -0.003 8.047 16 . 19071 PLM CF CF CF CF . C . . N 0 . . . 1 no no . . . . -53.353 . 70.967 . -14.294 . 0.580 0.006 9.274 17 . 19071 PLM CG CG CG CG . C . . N 0 . . . 1 no no . . . . -53.698 . 71.281 . -15.743 . -0.271 -0.003 10.544 18 . 19071 PLM H H H H . H . . N 0 . . . 1 no no . . . . -46.106 . 65.761 . -6.032 . 0.089 0.001 -10.198 19 . 19071 PLM H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . -46.847 . 67.901 . -5.833 . -1.317 -0.904 -6.923 20 . 19071 PLM H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -45.877 . 68.327 . -4.499 . -1.336 0.875 -6.923 21 . 19071 PLM H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -44.469 . 69.897 . -6.164 . 0.835 0.899 -5.727 22 . 19071 PLM H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -45.628 . 69.578 . -7.349 . 0.854 -0.880 -5.727 23 . 19071 PLM H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -47.532 . 70.382 . -5.765 . -1.256 -0.903 -4.426 24 . 19071 PLM H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -46.415 . 70.622 . -4.508 . -1.275 0.876 -4.426 25 . 19071 PLM H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -46.408 . 72.827 . -5.374 . 0.896 0.899 -3.229 26 . 19071 PLM H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -45.082 . 72.234 . -6.245 . 0.915 -0.880 -3.229 27 . 19071 PLM H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -46.560 . 73.254 . -7.924 . -1.195 -0.903 -1.928 28 . 19071 PLM H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -46.612 . 71.590 . -8.232 . -1.214 0.876 -1.928 29 . 19071 PLM H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . -48.745 . 71.434 . -6.631 . 0.956 0.900 -0.731 30 . 19071 PLM H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . -48.720 . 73.122 . -6.507 . 0.976 -0.879 -0.731 31 . 19071 PLM H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -48.876 . 73.358 . -9.085 . -1.134 -0.902 0.569 32 . 19071 PLM H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -48.787 . 71.678 . -9.273 . -1.154 0.877 0.569 33 . 19071 PLM H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . -50.922 . 71.420 . -7.731 . 1.017 0.901 1.766 34 . 19071 PLM H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . -51.022 . 73.107 . -7.619 . 1.037 -0.878 1.766 35 . 19071 PLM HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -52.497 . 72.482 . -9.482 . -1.073 -0.901 3.067 36 . 19071 PLM HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -51.202 . 73.320 . -10.188 . -1.093 0.878 3.067 37 . 19071 PLM HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -49.997 . 70.939 . -10.533 . 1.078 0.901 4.263 38 . 19071 PLM HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -51.441 . 70.213 . -10.037 . 1.098 -0.878 4.263 39 . 19071 PLM HC1 HC1 HC1 1HC . H . . N 0 . . . 1 no no . . . . -52.705 . 71.731 . -11.866 . -1.012 -0.901 5.564 40 . 19071 PLM HC2 HC2 HC2 2HC . H . . N 0 . . . 1 no no . . . . -51.174 . 72.196 . -12.431 . -1.032 0.878 5.564 41 . 19071 PLM HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . -50.567 . 69.600 . -12.653 . 1.139 0.902 6.761 42 . 19071 PLM HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . -52.178 . 69.246 . -12.269 . 1.158 -0.877 6.761 43 . 19071 PLM HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . -51.205 . 70.917 . -14.713 . -0.952 -0.900 8.062 44 . 19071 PLM HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . -51.924 . 69.381 . -14.779 . -0.971 0.879 8.062 45 . 19071 PLM HF1 HF1 HF1 1HF . H . . N 0 . . . 1 no no . . . . -54.141 . 70.342 . -13.812 . 1.200 0.903 9.259 46 . 19071 PLM HF2 HF2 HF2 2HF . H . . N 0 . . . 1 no no . . . . -53.433 . 71.872 . -13.649 . 1.219 -0.876 9.259 47 . 19071 PLM HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . -54.703 . 71.755 . -15.827 . 0.379 0.004 11.419 48 . 19071 PLM HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . -52.909 . 71.905 . -16.225 . -0.910 0.880 10.560 49 . 19071 PLM HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . -53.617 . 70.375 . -16.388 . -0.891 -0.899 10.560 50 . 19071 PLM 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 C1 O1 no N 1 . 19071 PLM 2 . DOUB C1 O2 no N 2 . 19071 PLM 3 . SING C1 C2 no N 3 . 19071 PLM 4 . SING O1 H no N 4 . 19071 PLM 5 . SING C2 C3 no N 5 . 19071 PLM 6 . SING C2 H21 no N 6 . 19071 PLM 7 . SING C2 H22 no N 7 . 19071 PLM 8 . SING C3 C4 no N 8 . 19071 PLM 9 . SING C3 H31 no N 9 . 19071 PLM 10 . SING C3 H32 no N 10 . 19071 PLM 11 . SING C4 C5 no N 11 . 19071 PLM 12 . SING C4 H41 no N 12 . 19071 PLM 13 . SING C4 H42 no N 13 . 19071 PLM 14 . SING C5 C6 no N 14 . 19071 PLM 15 . SING C5 H51 no N 15 . 19071 PLM 16 . SING C5 H52 no N 16 . 19071 PLM 17 . SING C6 C7 no N 17 . 19071 PLM 18 . SING C6 H61 no N 18 . 19071 PLM 19 . SING C6 H62 no N 19 . 19071 PLM 20 . SING C7 C8 no N 20 . 19071 PLM 21 . SING C7 H71 no N 21 . 19071 PLM 22 . SING C7 H72 no N 22 . 19071 PLM 23 . SING C8 C9 no N 23 . 19071 PLM 24 . SING C8 H81 no N 24 . 19071 PLM 25 . SING C8 H82 no N 25 . 19071 PLM 26 . SING C9 CA no N 26 . 19071 PLM 27 . SING C9 H91 no N 27 . 19071 PLM 28 . SING C9 H92 no N 28 . 19071 PLM 29 . SING CA CB no N 29 . 19071 PLM 30 . SING CA HA1 no N 30 . 19071 PLM 31 . SING CA HA2 no N 31 . 19071 PLM 32 . SING CB CC no N 32 . 19071 PLM 33 . SING CB HB1 no N 33 . 19071 PLM 34 . SING CB HB2 no N 34 . 19071 PLM 35 . SING CC CD no N 35 . 19071 PLM 36 . SING CC HC1 no N 36 . 19071 PLM 37 . SING CC HC2 no N 37 . 19071 PLM 38 . SING CD CE no N 38 . 19071 PLM 39 . SING CD HD1 no N 39 . 19071 PLM 40 . SING CD HD2 no N 40 . 19071 PLM 41 . SING CE CF no N 41 . 19071 PLM 42 . SING CE HE1 no N 42 . 19071 PLM 43 . SING CE HE2 no N 43 . 19071 PLM 44 . SING CF CG no N 44 . 19071 PLM 45 . SING CF HF1 no N 45 . 19071 PLM 46 . SING CF HF2 no N 46 . 19071 PLM 47 . SING CG HG1 no N 47 . 19071 PLM 48 . SING CG HG2 no N 48 . 19071 PLM 49 . SING CG HG3 no N 49 . 19071 PLM stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19071 _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.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 19071 NH2 N SMILES ACDLabs 10.04 19071 NH2 [NH2] SMILES CACTVS 3.341 19071 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19071 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19071 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19071 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19071 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 19071 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19071 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 . 19071 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19071 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19071 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 . 19071 NH2 2 . SING N HN2 no N 2 . 19071 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19071 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE' 'natural abundance' . . 1 $GLUCAGON_AIB2-16_LYS13-GAMMAGLU-GAMMAGLU-C16_AMIDE . . 0.7 . . mM . . . . 19071 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19071 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 19071 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 19071 1 pH 4.7 . pH 19071 1 pressure 1 . atm 19071 1 temperature 298 . K 19071 1 stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 19071 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER . . 19071 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19071 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19071 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Not sure what the model is...' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19071 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Uniform NMR System' . 800 'Not sure what the model is...' . . 19071 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 19071 _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 TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19071 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19071 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 19071 _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 $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $XPLOR-NIH _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 19071 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Used the deuterium proton signal as reference' 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 water protons . . . . ppm 4.65 internal direct 1.0 . . . . . . . . . 19071 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19071 _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 . _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 TOCSY' . . . 19071 1 2 '2D 1H-1H NOESY' . . . 19071 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 HB2 H 1 3.279 0.004 . 2 . . . X 1 HIS HB2 . 19071 1 2 . 1 1 1 1 HIS HB3 H 1 3.388 0.004 . 2 . . . X 1 HIS HB3 . 19071 1 3 . 1 1 1 1 HIS HD2 H 1 7.195 0.002 . 1 . . . X 1 HIS HD2 . 19071 1 4 . 1 1 1 1 HIS HE1 H 1 7.745 0.000 . 1 . . . X 1 HIS HE1 . 19071 1 5 . 1 1 1 1 HIS HE2 H 1 8.206 0.006 . 1 . . . X 1 HIS HE2 . 19071 1 6 . 1 1 2 2 AIB HB11 H 1 1.313 0.005 . 1 . . . . 2 AIB HB2 . 19071 1 7 . 1 1 2 2 AIB HB12 H 1 1.313 0.005 . 1 . . . . 2 AIB HB2 . 19071 1 8 . 1 1 2 2 AIB HB13 H 1 1.313 0.005 . 1 . . . . 2 AIB HB2 . 19071 1 9 . 1 1 2 2 AIB HB21 H 1 1.406 0.000 . 1 . . . . 2 AIB HB3 . 19071 1 10 . 1 1 2 2 AIB HB22 H 1 1.406 0.000 . 1 . . . . 2 AIB HB3 . 19071 1 11 . 1 1 2 2 AIB HB23 H 1 1.406 0.000 . 1 . . . . 2 AIB HB3 . 19071 1 12 . 1 1 3 3 GLN HA H 1 3.978 0.005 . 1 . . . X 3 GLN HA . 19071 1 13 . 1 1 3 3 GLN HB2 H 1 1.940 0.051 . 2 . . . X 3 GLN HB2 . 19071 1 14 . 1 1 3 3 GLN HB3 H 1 2.045 0.008 . 2 . . . X 3 GLN HB3 . 19071 1 15 . 1 1 3 3 GLN HG2 H 1 2.362 0.004 . 2 . . . X 3 GLN HG2 . 19071 1 16 . 1 1 3 3 GLN HG3 H 1 2.536 0.004 . 2 . . . X 3 GLN HG3 . 19071 1 17 . 1 1 4 4 GLY HA2 H 1 3.943 0.002 . 2 . . . X 4 GLY HA2 . 19071 1 18 . 1 1 4 4 GLY HA3 H 1 4.083 0.001 . 2 . . . X 4 GLY HA3 . 19071 1 19 . 1 1 5 5 THR HA H 1 4.088 0.003 . 1 . . . X 5 THR HA . 19071 1 20 . 1 1 5 5 THR HB H 1 3.874 0.004 . 1 . . . X 5 THR HB . 19071 1 21 . 1 1 5 5 THR HG21 H 1 1.133 0.003 . 1 . . . X 5 THR HG21 . 19071 1 22 . 1 1 5 5 THR HG22 H 1 1.133 0.003 . 1 . . . X 5 THR HG22 . 19071 1 23 . 1 1 5 5 THR HG23 H 1 1.133 0.003 . 1 . . . X 5 THR HG23 . 19071 1 24 . 1 1 6 6 PHE HA H 1 4.292 0.005 . 1 . . . X 6 PHE HA . 19071 1 25 . 1 1 6 6 PHE HB2 H 1 3.095 0.009 . 2 . . . X 6 PHE HB2 . 19071 1 26 . 1 1 6 6 PHE HB3 H 1 3.110 0.007 . 2 . . . X 6 PHE HB3 . 19071 1 27 . 1 1 6 6 PHE HD1 H 1 7.063 0.047 . 1 . . . X 6 PHE HD1 . 19071 1 28 . 1 1 6 6 PHE HD2 H 1 7.063 0.047 . 1 . . . X 6 PHE HD2 . 19071 1 29 . 1 1 6 6 PHE HE1 H 1 7.106 0.011 . 1 . . . X 6 PHE HE1 . 19071 1 30 . 1 1 6 6 PHE HE2 H 1 7.106 0.011 . 1 . . . X 6 PHE HE2 . 19071 1 31 . 1 1 7 7 THR HA H 1 4.234 0.004 . 1 . . . X 7 THR HA . 19071 1 32 . 1 1 7 7 THR HB H 1 3.908 0.004 . 1 . . . X 7 THR HB . 19071 1 33 . 1 1 7 7 THR HG21 H 1 1.284 0.004 . 1 . . . X 7 THR HG21 . 19071 1 34 . 1 1 7 7 THR HG22 H 1 1.284 0.004 . 1 . . . X 7 THR HG22 . 19071 1 35 . 1 1 7 7 THR HG23 H 1 1.284 0.004 . 1 . . . X 7 THR HG23 . 19071 1 36 . 1 1 8 8 SER HA H 1 4.081 0.002 . 1 . . . X 8 SER HA . 19071 1 37 . 1 1 8 8 SER HB2 H 1 3.941 0.008 . 2 . . . X 8 SER HB2 . 19071 1 38 . 1 1 8 8 SER HB3 H 1 3.941 0.008 . 2 . . . X 8 SER HB3 . 19071 1 39 . 1 1 9 9 ASP HA H 1 4.439 0.005 . 1 . . . X 9 ASP HA . 19071 1 40 . 1 1 9 9 ASP HB2 H 1 2.773 0.007 . 2 . . . X 9 ASP HB2 . 19071 1 41 . 1 1 9 9 ASP HB3 H 1 2.968 0.006 . 2 . . . X 9 ASP HB3 . 19071 1 42 . 1 1 10 10 TYR HA H 1 4.118 0.003 . 1 . . . X 10 TYR HA . 19071 1 43 . 1 1 10 10 TYR HB2 H 1 2.810 0.002 . 2 . . . X 10 TYR HB2 . 19071 1 44 . 1 1 10 10 TYR HB3 H 1 2.828 0.002 . 2 . . . X 10 TYR HB3 . 19071 1 45 . 1 1 10 10 TYR HD1 H 1 6.889 0.069 . 1 . . . X 10 TYR HD1 . 19071 1 46 . 1 1 10 10 TYR HD2 H 1 6.889 0.069 . 1 . . . X 10 TYR HD2 . 19071 1 47 . 1 1 10 10 TYR HE1 H 1 6.716 0.091 . 1 . . . X 10 TYR HE1 . 19071 1 48 . 1 1 10 10 TYR HE2 H 1 6.716 0.091 . 1 . . . X 10 TYR HE2 . 19071 1 49 . 1 1 11 11 SER HA H 1 4.083 0.002 . 1 . . . X 11 SER HA . 19071 1 50 . 1 1 11 11 SER HB2 H 1 3.972 0.010 . 2 . . . X 11 SER HB2 . 19071 1 51 . 1 1 11 11 SER HB3 H 1 3.972 0.010 . 2 . . . X 11 SER HB3 . 19071 1 52 . 1 1 12 12 LYS HA H 1 4.041 0.008 . 1 . . . X 12 LYS HA . 19071 1 53 . 1 1 12 12 LYS HB2 H 1 1.656 0.000 . 2 . . . X 12 LYS HB2 . 19071 1 54 . 1 1 12 12 LYS HB3 H 1 1.726 0.004 . 2 . . . X 12 LYS HB3 . 19071 1 55 . 1 1 12 12 LYS HG2 H 1 1.391 0.004 . 2 . . . X 12 LYS HG2 . 19071 1 56 . 1 1 12 12 LYS HG3 H 1 1.391 0.004 . 2 . . . X 12 LYS HG3 . 19071 1 57 . 1 1 12 12 LYS HD2 H 1 1.648 0.014 . 2 . . . X 12 LYS HD2 . 19071 1 58 . 1 1 12 12 LYS HD3 H 1 1.853 0.003 . 2 . . . X 12 LYS HD3 . 19071 1 59 . 1 1 12 12 LYS HE2 H 1 2.889 0.004 . 2 . . . X 12 LYS HE2 . 19071 1 60 . 1 1 12 12 LYS HE3 H 1 2.958 0.005 . 2 . . . X 12 LYS HE3 . 19071 1 61 . 1 1 13 13 LYS H H 1 7.585 0.000 . 1 . . . X 13 LYS H . 19071 1 62 . 1 1 13 13 LYS HA H 1 3.881 0.002 . 1 . . . X 13 LYS HA . 19071 1 63 . 1 1 13 13 LYS HB2 H 1 1.748 0.012 . 2 . . . X 13 LYS HB2 . 19071 1 64 . 1 1 13 13 LYS HB3 H 1 1.780 0.010 . 2 . . . X 13 LYS HB3 . 19071 1 65 . 1 1 13 13 LYS HG2 H 1 1.373 0.013 . 2 . . . X 13 LYS HG2 . 19071 1 66 . 1 1 13 13 LYS HG3 H 1 1.439 0.007 . 2 . . . X 13 LYS HG3 . 19071 1 67 . 1 1 13 13 LYS HD2 H 1 1.478 0.000 . 2 . . . X 13 LYS HD2 . 19071 1 68 . 1 1 13 13 LYS HD3 H 1 1.565 0.004 . 2 . . . X 13 LYS HD3 . 19071 1 69 . 1 1 13 13 LYS HE2 H 1 3.084 0.006 . 2 . . . X 13 LYS HE2 . 19071 1 70 . 1 1 13 13 LYS HE3 H 1 3.115 0.003 . 2 . . . X 13 LYS HE3 . 19071 1 71 . 1 1 14 14 LEU HA H 1 3.938 0.006 . 1 . . . X 14 LEU HA . 19071 1 72 . 1 1 14 14 LEU HB2 H 1 1.404 0.026 . 2 . . . X 14 LEU HB2 . 19071 1 73 . 1 1 14 14 LEU HB3 H 1 1.467 0.008 . 2 . . . X 14 LEU HB3 . 19071 1 74 . 1 1 14 14 LEU HG H 1 1.608 0.049 . 1 . . . X 14 LEU HG . 19071 1 75 . 1 1 14 14 LEU HD11 H 1 0.736 0.008 . 1 . . . X 14 LEU HD11 . 19071 1 76 . 1 1 14 14 LEU HD12 H 1 0.736 0.008 . 1 . . . X 14 LEU HD12 . 19071 1 77 . 1 1 14 14 LEU HD13 H 1 0.736 0.008 . 1 . . . X 14 LEU HD13 . 19071 1 78 . 1 1 14 14 LEU HD21 H 1 0.736 0.008 . 1 . . . X 14 LEU HD21 . 19071 1 79 . 1 1 14 14 LEU HD22 H 1 0.736 0.008 . 1 . . . X 14 LEU HD22 . 19071 1 80 . 1 1 14 14 LEU HD23 H 1 0.736 0.008 . 1 . . . X 14 LEU HD23 . 19071 1 81 . 1 1 15 15 ASP HA H 1 4.245 0.006 . 1 . . . X 15 ASP HA . 19071 1 82 . 1 1 15 15 ASP HB2 H 1 2.740 0.011 . 2 . . . X 15 ASP HB2 . 19071 1 83 . 1 1 15 15 ASP HB3 H 1 3.049 0.014 . 2 . . . X 15 ASP HB3 . 19071 1 84 . 1 1 16 16 AIB HB11 H 1 1.434 0.056 . 1 . . . . 16 AIB HB2 . 19071 1 85 . 1 1 16 16 AIB HB12 H 1 1.434 0.056 . 1 . . . . 16 AIB HB2 . 19071 1 86 . 1 1 16 16 AIB HB13 H 1 1.434 0.056 . 1 . . . . 16 AIB HB2 . 19071 1 87 . 1 1 16 16 AIB HB21 H 1 1.493 0.003 . 1 . . . . 16 AIB HB3 . 19071 1 88 . 1 1 16 16 AIB HB22 H 1 1.493 0.003 . 1 . . . . 16 AIB HB3 . 19071 1 89 . 1 1 16 16 AIB HB23 H 1 1.493 0.003 . 1 . . . . 16 AIB HB3 . 19071 1 90 . 1 1 17 17 ARG H H 1 7.930 0.002 . 1 . . . X 17 ARG H . 19071 1 91 . 1 1 17 17 ARG HA H 1 3.985 0.014 . 1 . . . X 17 ARG HA . 19071 1 92 . 1 1 17 17 ARG HB2 H 1 1.857 0.021 . 2 . . . X 17 ARG HB2 . 19071 1 93 . 1 1 17 17 ARG HB3 H 1 1.968 0.015 . 2 . . . X 17 ARG HB3 . 19071 1 94 . 1 1 17 17 ARG HG2 H 1 1.565 0.003 . 2 . . . X 17 ARG HG2 . 19071 1 95 . 1 1 17 17 ARG HG3 H 1 1.638 0.000 . 2 . . . X 17 ARG HG3 . 19071 1 96 . 1 1 17 17 ARG HD2 H 1 3.065 0.002 . 2 . . . X 17 ARG HD2 . 19071 1 97 . 1 1 17 17 ARG HD3 H 1 3.101 0.014 . 2 . . . X 17 ARG HD3 . 19071 1 98 . 1 1 18 18 ARG H H 1 7.925 0.007 . 1 . . . X 18 ARG H . 19071 1 99 . 1 1 18 18 ARG HA H 1 3.998 0.010 . 1 . . . X 18 ARG HA . 19071 1 100 . 1 1 18 18 ARG HB2 H 1 1.740 0.007 . 2 . . . X 18 ARG HB2 . 19071 1 101 . 1 1 18 18 ARG HB3 H 1 1.926 0.012 . 2 . . . X 18 ARG HB3 . 19071 1 102 . 1 1 18 18 ARG HG2 H 1 1.580 0.002 . 2 . . . X 18 ARG HG2 . 19071 1 103 . 1 1 18 18 ARG HG3 H 1 1.690 0.014 . 2 . . . X 18 ARG HG3 . 19071 1 104 . 1 1 18 18 ARG HD2 H 1 3.008 0.006 . 2 . . . X 18 ARG HD2 . 19071 1 105 . 1 1 18 18 ARG HD3 H 1 3.165 0.007 . 2 . . . X 18 ARG HD3 . 19071 1 106 . 1 1 19 19 ALA H H 1 8.189 0.002 . 1 . . . X 19 ALA H . 19071 1 107 . 1 1 19 19 ALA HA H 1 4.177 0.005 . 1 . . . X 19 ALA HA . 19071 1 108 . 1 1 19 19 ALA HB1 H 1 1.507 0.008 . 1 . . . X 19 ALA HB1 . 19071 1 109 . 1 1 19 19 ALA HB2 H 1 1.507 0.008 . 1 . . . X 19 ALA HB2 . 19071 1 110 . 1 1 19 19 ALA HB3 H 1 1.507 0.008 . 1 . . . X 19 ALA HB3 . 19071 1 111 . 1 1 20 20 GLN H H 1 8.184 0.024 . 1 . . . X 20 GLN H . 19071 1 112 . 1 1 20 20 GLN HA H 1 3.942 0.007 . 1 . . . X 20 GLN HA . 19071 1 113 . 1 1 20 20 GLN HB2 H 1 2.064 0.004 . 2 . . . X 20 GLN HB2 . 19071 1 114 . 1 1 20 20 GLN HB3 H 1 2.275 0.012 . 2 . . . X 20 GLN HB3 . 19071 1 115 . 1 1 20 20 GLN HG2 H 1 2.581 0.003 . 2 . . . X 20 GLN HG2 . 19071 1 116 . 1 1 20 20 GLN HG3 H 1 2.581 0.003 . 2 . . . X 20 GLN HG3 . 19071 1 117 . 1 1 21 21 ASP HA H 1 4.431 0.008 . 1 . . . X 21 ASP HA . 19071 1 118 . 1 1 21 21 ASP HB2 H 1 2.776 0.007 . 2 . . . X 21 ASP HB2 . 19071 1 119 . 1 1 21 21 ASP HB3 H 1 3.168 0.008 . 2 . . . X 21 ASP HB3 . 19071 1 120 . 1 1 22 22 PHE H H 1 8.420 0.000 . 1 . . . X 22 PHE H . 19071 1 121 . 1 1 22 22 PHE HA H 1 4.402 0.004 . 1 . . . X 22 PHE HA . 19071 1 122 . 1 1 22 22 PHE HB2 H 1 3.232 0.023 . 2 . . . X 22 PHE HB2 . 19071 1 123 . 1 1 22 22 PHE HB3 H 1 3.321 0.006 . 2 . . . X 22 PHE HB3 . 19071 1 124 . 1 1 22 22 PHE HD1 H 1 7.152 0.005 . 1 . . . X 22 PHE HD1 . 19071 1 125 . 1 1 22 22 PHE HD2 H 1 7.152 0.005 . 1 . . . X 22 PHE HD2 . 19071 1 126 . 1 1 22 22 PHE HE1 H 1 7.222 0.011 . 1 . . . X 22 PHE HE1 . 19071 1 127 . 1 1 22 22 PHE HE2 H 1 7.222 0.011 . 1 . . . X 22 PHE HE2 . 19071 1 128 . 1 1 23 23 VAL H H 1 8.394 0.002 . 1 . . . X 23 VAL H . 19071 1 129 . 1 1 23 23 VAL HA H 1 3.489 0.003 . 1 . . . X 23 VAL HA . 19071 1 130 . 1 1 23 23 VAL HB H 1 2.143 0.003 . 1 . . . X 23 VAL HB . 19071 1 131 . 1 1 23 23 VAL HG11 H 1 0.933 0.002 . 2 . . . X 23 VAL HG11 . 19071 1 132 . 1 1 23 23 VAL HG12 H 1 0.933 0.002 . 2 . . . X 23 VAL HG12 . 19071 1 133 . 1 1 23 23 VAL HG13 H 1 0.933 0.002 . 2 . . . X 23 VAL HG13 . 19071 1 134 . 1 1 23 23 VAL HG21 H 1 1.124 0.038 . 2 . . . X 23 VAL HG21 . 19071 1 135 . 1 1 23 23 VAL HG22 H 1 1.124 0.038 . 2 . . . X 23 VAL HG22 . 19071 1 136 . 1 1 23 23 VAL HG23 H 1 1.124 0.038 . 2 . . . X 23 VAL HG23 . 19071 1 137 . 1 1 24 24 GLN H H 1 8.157 0.012 . 1 . . . X 24 GLN H . 19071 1 138 . 1 1 24 24 GLN HA H 1 3.893 0.007 . 1 . . . X 24 GLN HA . 19071 1 139 . 1 1 24 24 GLN HB2 H 1 2.088 0.008 . 2 . . . X 24 GLN HB2 . 19071 1 140 . 1 1 24 24 GLN HB3 H 1 2.268 0.011 . 2 . . . X 24 GLN HB3 . 19071 1 141 . 1 1 24 24 GLN HG2 H 1 2.497 0.004 . 2 . . . X 24 GLN HG2 . 19071 1 142 . 1 1 24 24 GLN HG3 H 1 2.497 0.004 . 2 . . . X 24 GLN HG3 . 19071 1 143 . 1 1 24 24 GLN HE22 H 1 7.194 0.000 . 1 . . . X 24 GLN HE22 . 19071 1 144 . 1 1 25 25 TRP H H 1 8.091 0.071 . 1 . . . X 25 TRP H . 19071 1 145 . 1 1 25 25 TRP HA H 1 4.133 0.003 . 1 . . . X 25 TRP HA . 19071 1 146 . 1 1 25 25 TRP HB2 H 1 3.225 0.004 . 2 . . . X 25 TRP HB2 . 19071 1 147 . 1 1 25 25 TRP HB3 H 1 3.554 0.004 . 2 . . . X 25 TRP HB3 . 19071 1 148 . 1 1 25 25 TRP HE3 H 1 7.294 0.010 . 1 . . . X 25 TRP HE3 . 19071 1 149 . 1 1 25 25 TRP HZ3 H 1 7.021 0.063 . 1 . . . X 25 TRP HZ3 . 19071 1 150 . 1 1 25 25 TRP HH2 H 1 6.943 0.006 . 1 . . . X 25 TRP HH2 . 19071 1 151 . 1 1 26 26 LEU H H 1 8.562 0.002 . 1 . . . X 26 LEU H . 19071 1 152 . 1 1 26 26 LEU HA H 1 3.460 0.008 . 1 . . . X 26 LEU HA . 19071 1 153 . 1 1 26 26 LEU HB2 H 1 1.402 0.007 . 2 . . . X 26 LEU HB2 . 19071 1 154 . 1 1 26 26 LEU HB3 H 1 1.621 0.003 . 2 . . . X 26 LEU HB3 . 19071 1 155 . 1 1 26 26 LEU HG H 1 1.437 0.045 . 1 . . . X 26 LEU HG . 19071 1 156 . 1 1 26 26 LEU HD11 H 1 0.678 0.023 . 2 . . . X 26 LEU HD11 . 19071 1 157 . 1 1 26 26 LEU HD12 H 1 0.678 0.023 . 2 . . . X 26 LEU HD12 . 19071 1 158 . 1 1 26 26 LEU HD13 H 1 0.678 0.023 . 2 . . . X 26 LEU HD13 . 19071 1 159 . 1 1 26 26 LEU HD21 H 1 0.730 0.008 . 2 . . . X 26 LEU HD21 . 19071 1 160 . 1 1 26 26 LEU HD22 H 1 0.730 0.008 . 2 . . . X 26 LEU HD22 . 19071 1 161 . 1 1 26 26 LEU HD23 H 1 0.730 0.008 . 2 . . . X 26 LEU HD23 . 19071 1 162 . 1 1 27 27 MET H H 1 8.453 0.003 . 1 . . . X 27 MET H . 19071 1 163 . 1 1 27 27 MET HA H 1 4.034 0.004 . 1 . . . X 27 MET HA . 19071 1 164 . 1 1 27 27 MET HB2 H 1 1.945 0.014 . 2 . . . X 27 MET HB2 . 19071 1 165 . 1 1 27 27 MET HB3 H 1 2.051 0.005 . 2 . . . X 27 MET HB3 . 19071 1 166 . 1 1 27 27 MET HG2 H 1 2.471 0.002 . 2 . . . X 27 MET HG2 . 19071 1 167 . 1 1 27 27 MET HG3 H 1 2.655 0.003 . 2 . . . X 27 MET HG3 . 19071 1 168 . 1 1 28 28 ASN H H 1 7.718 0.002 . 1 . . . X 28 ASN H . 19071 1 169 . 1 1 28 28 ASN HA H 1 4.535 0.004 . 1 . . . X 28 ASN HA . 19071 1 170 . 1 1 28 28 ASN HB2 H 1 2.647 0.003 . 2 . . . X 28 ASN HB2 . 19071 1 171 . 1 1 28 28 ASN HB3 H 1 2.647 0.003 . 2 . . . X 28 ASN HB3 . 19071 1 172 . 1 1 29 29 THR H H 1 7.920 0.000 . 1 . . . X 29 THR H . 19071 1 173 . 1 1 29 29 THR HA H 1 4.032 0.011 . 1 . . . X 29 THR HA . 19071 1 174 . 1 1 29 29 THR HB H 1 3.636 0.002 . 1 . . . X 29 THR HB . 19071 1 175 . 1 1 29 29 THR HG21 H 1 0.648 0.002 . 1 . . . X 29 THR HG21 . 19071 1 176 . 1 1 29 29 THR HG22 H 1 0.648 0.002 . 1 . . . X 29 THR HG22 . 19071 1 177 . 1 1 29 29 THR HG23 H 1 0.648 0.002 . 1 . . . X 29 THR HG23 . 19071 1 178 . 2 2 1 1 GGL HA H 1 4.369 0.006 . 1 . . . X 101 GGL HA . 19071 1 179 . 2 2 1 1 GGL HB2 H 1 1.845 0.003 . 1 . . . X 101 GGL HB3 . 19071 1 180 . 2 2 1 1 GGL HB3 H 1 2.121 0.007 . 1 . . . X 101 GGL HB3 . 19071 1 181 . 2 2 1 1 GGL HG H 1 2.293 0.006 . 1 . . . X 101 GGL HG . 19071 1 182 . 3 2 1 1 GGL HA H 1 4.393 0.004 . 1 . . . X 102 GGL HA . 19071 1 183 . 3 2 1 1 GGL HB2 H 1 1.856 0.008 . 1 . . . X 102 GGL HB3 . 19071 1 184 . 3 2 1 1 GGL HB3 H 1 2.130 0.000 . 1 . . . X 102 GGL HB3 . 19071 1 185 . 3 2 1 1 GGL HG H 1 2.222 0.003 . 1 . . . X 102 GGL HG . 19071 1 186 . 4 3 1 1 PLM H13 H 1 1.305 0.004 . 1 . . . . 103 PLM H13 . 19071 1 187 . 4 3 1 1 PLM H14 H 1 1.245 0.020 . 1 . . . . 103 PLM H14 . 19071 1 188 . 4 3 1 1 PLM H15 H 1 1.169 0.012 . 1 . . . . 103 PLM H15 . 19071 1 189 . 4 3 1 1 PLM H16 H 1 0.753 0.005 . 1 . . . . 103 PLM H16 . 19071 1 190 . 4 3 1 1 PLM H2 H 1 2.162 0.008 . 1 . . . . 103 PLM H2 . 19071 1 191 . 4 3 1 1 PLM H3 H 1 1.497 0.008 . 1 . . . . 103 PLM H3 . 19071 1 192 . 4 3 1 1 PLM H4 H 1 1.207 0.005 . 1 . . . . 103 PLM H4 . 19071 1 stop_ save_