data_7232 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7232 _Entry.Title ; Trans-(4-aminomethyl)phenylazobenzoic acid-aPP bound to DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-07-14 _Entry.Accession_date 2006-07-26 _Entry.Last_release_date 2006-10-19 _Entry.Original_release_date 2006-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 S. Jurt . . . 7232 2 A. Aemissegger . . . 7232 3 P. Guentert . . . 7232 4 O. Zerbe . . . 7232 5 D. Hilvert . . . 7232 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 7232 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 251 7232 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 . . 2006-10-19 2006-07-14 original author . 7232 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7233 'The same peptide containing cis instead of trans-4-aminomethylphenylazobenzoic acid' 7232 PDB 2H3T 'BMRB Entry Tracking System' 7232 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7232 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16933352 _Citation.Full_citation . _Citation.Title ; A Photoswitchable Miniprotein based on the Sequence of Avian Pancreatic Polypeptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 38 _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 6297 _Citation.Page_last 6300 _Citation.Year 2006 _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 S. Jurt . . . 7232 1 2 A. Aemissegger . . . 7232 1 3 P. Guentert . . . 7232 1 4 O. Zerbe . . . 7232 1 5 D. Hilvert . . . 7232 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID photoswitch 7232 1 'pp folding' 7232 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Pancreatic_hormone _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Pancreatic_hormone _Assembly.Entry_ID 7232 _Assembly.ID 1 _Assembly.Name 'Pancreatic hormone' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 7232 1 stop_ 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 'Pancreatic hormone, 1' 1 $Pancreatic_hormone_1 . . . native . . . . . 7232 1 2 'Pancreatic hormone, 2' 2 $Pancreatic_hormone_2 . . . native . . . . . 7232 1 3 '(3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID' 3 $EAB . . . native . . . . . 7232 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 peptide single . 3 . 3 EAB 1 1 N . 2 . 2 GLY 9 9 C . . . . . . . . . . 7232 1 2 peptide single . 3 . 3 EAB 1 1 C . 2 . 2 PRO 1 1 N . . . . . . . . . . 7232 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2H3T . . . . . . 7232 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Pancreatic hormone' abbreviation 7232 1 'Pancreatic hormone' system 7232 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pancreatic_hormone_1 _Entity.Sf_category entity _Entity.Sf_framecode Pancreatic_hormone_1 _Entity.Entry_ID 7232 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Pancreatic hormone, 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GPSQPTYPG _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _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 'Pancreatic hormone, 1' abbreviation 7232 1 'Pancreatic hormone, 1' common 7232 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 . GLY . 7232 1 2 . PRO . 7232 1 3 . SER . 7232 1 4 . GLN . 7232 1 5 . PRO . 7232 1 6 . THR . 7232 1 7 . TYR . 7232 1 8 . PRO . 7232 1 9 . GLY . 7232 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 . GLY 1 1 7232 1 . PRO 2 2 7232 1 . SER 3 3 7232 1 . GLN 4 4 7232 1 . PRO 5 5 7232 1 . THR 6 6 7232 1 . TYR 7 7 7232 1 . PRO 8 8 7232 1 . GLY 9 9 7232 1 stop_ save_ save_Pancreatic_hormone_2 _Entity.Sf_category entity _Entity.Sf_framecode Pancreatic_hormone_2 _Entity.Entry_ID 7232 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Pancreatic hormone, 2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PVEDLIRFYNDLQQYLNVVT RHRYX ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 'Pancreatic hormone, 2' abbreviation 7232 2 'Pancreatic hormone, 2' common 7232 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 11 PRO . 7232 2 2 12 VAL . 7232 2 3 13 GLU . 7232 2 4 14 ASP . 7232 2 5 15 LEU . 7232 2 6 16 ILE . 7232 2 7 17 ARG . 7232 2 8 18 PHE . 7232 2 9 19 TYR . 7232 2 10 20 ASN . 7232 2 11 21 ASP . 7232 2 12 22 LEU . 7232 2 13 23 GLN . 7232 2 14 24 GLN . 7232 2 15 25 TYR . 7232 2 16 26 LEU . 7232 2 17 27 ASN . 7232 2 18 28 VAL . 7232 2 19 29 VAL . 7232 2 20 30 THR . 7232 2 21 31 ARG . 7232 2 22 32 HIS . 7232 2 23 33 ARG . 7232 2 24 34 TYR . 7232 2 25 35 NH2 . 7232 2 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 . PRO 1 1 7232 2 . VAL 2 2 7232 2 . GLU 3 3 7232 2 . ASP 4 4 7232 2 . LEU 5 5 7232 2 . ILE 6 6 7232 2 . ARG 7 7 7232 2 . PHE 8 8 7232 2 . TYR 9 9 7232 2 . ASN 10 10 7232 2 . ASP 11 11 7232 2 . LEU 12 12 7232 2 . GLN 13 13 7232 2 . GLN 14 14 7232 2 . TYR 15 15 7232 2 . LEU 16 16 7232 2 . ASN 17 17 7232 2 . VAL 18 18 7232 2 . VAL 19 19 7232 2 . THR 20 20 7232 2 . ARG 21 21 7232 2 . HIS 22 22 7232 2 . ARG 23 23 7232 2 . TYR 24 24 7232 2 . NH2 25 25 7232 2 stop_ save_ save_EAB _Entity.Sf_category entity _Entity.Sf_framecode EAB _Entity.Entry_ID 7232 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name EAB _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID EAB _Entity.Nonpolymer_comp_label $chem_comp_EAB _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . EAB . 7232 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 7232 _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 $Pancreatic_hormone_1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7232 1 2 2 $Pancreatic_hormone_2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7232 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 7232 _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 $Pancreatic_hormone_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7232 1 2 2 $Pancreatic_hormone_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7232 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EAB _Chem_comp.Entry_ID 7232 _Chem_comp.ID EAB _Chem_comp.Provenance . _Chem_comp.Name '(3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code EAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-06-01 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EAB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 yes _Chem_comp.Formula 'C15 H15 N3 O2' _Chem_comp.Formula_weight 269.299 _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 yes _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 16:45:54 2011 ; _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 c1cc(cc(c1)/N=N/c2cccc(c2)CN)CC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7232 EAB c1cc(cc(c1)N=Nc2cccc(c2)CN)CC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 7232 EAB InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)/b18-17+ InChI InChI 1.03 7232 EAB NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2 SMILES CACTVS 3.341 7232 EAB NCc1cccc(c1)N=Nc2cccc(CC(O)=O)c2 SMILES_CANONICAL CACTVS 3.341 7232 EAB O=C(O)Cc2cccc(/N=N/c1cccc(c1)CN)c2 SMILES ACDLabs 10.04 7232 EAB RHNJRPYVLIXHAK-ISLYRVAYSA-N InChIKey InChI 1.03 7232 EAB 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-[3-[3-(aminomethyl)phenyl]diazenylphenyl]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7232 EAB '(3-{(E)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 7232 EAB 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 0 . . . . no no . . . . 17.180 . 4.332 . 0.463 . -6.431 -0.695 -1.578 1 . 7232 EAB CA . CA . . C . . N 0 . . . . no no . . . . 17.695 . 4.662 . -0.857 . -6.112 -0.671 -0.145 2 . 7232 EAB CB . CB . . C . . N 0 . . . . yes no . . . . 17.015 . 3.867 . -1.957 . -4.834 0.098 0.072 3 . 7232 EAB CG2 . CG2 . . C . . N 0 . . . . yes no . . . . 17.675 . 2.751 . -2.500 . -4.879 1.463 0.294 4 . 7232 EAB CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 17.038 . 1.956 . -3.466 . -3.711 2.177 0.494 5 . 7232 EAB CE . CE . . C . . N 0 . . . . yes no . . . . 15.751 . 2.291 . -3.917 . -2.492 1.532 0.473 6 . 7232 EAB CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 15.115 . 3.446 . -3.433 . -2.438 0.154 0.249 7 . 7232 EAB CG1 . CG1 . . C . . N 0 . . . . yes no . . . . 15.737 . 4.226 . -2.434 . -3.623 -0.562 0.054 8 . 7232 EAB NG . NG . . N . . N 0 . . . . no no . . . . 13.879 . 3.780 . -3.969 . -1.234 -0.492 0.226 9 . 7232 EAB NI . NI . . N . . N 0 . . . . no no . . . . 13.399 . 4.745 . -4.172 . -0.143 0.170 0.411 10 . 7232 EAB CI . CI . . C . . N 0 . . . . yes no . . . . 12.167 . 5.066 . -4.724 . 1.061 -0.476 0.388 11 . 7232 EAB CJ2 . CJ2 . . C . . N 0 . . . . yes no . . . . 11.107 . 4.139 . -4.744 . 1.115 -1.854 0.164 12 . 7232 EAB CK2 . CK2 . . C . . N 0 . . . . yes no . . . . 9.897 . 4.484 . -5.370 . 2.333 -2.499 0.142 13 . 7232 EAB CL . CL . . C . . N 0 . . . . yes no . . . . 9.731 . 5.742 . -5.961 . 3.502 -1.785 0.342 14 . 7232 EAB CK1 . CK1 . . C . . N 0 . . . . yes no . . . . 10.792 . 6.664 . -5.948 . 3.457 -0.420 0.565 15 . 7232 EAB CJ1 . CJ1 . . C . . N 0 . . . . yes no . . . . 12.008 . 6.325 . -5.330 . 2.246 0.240 0.583 16 . 7232 EAB CM . CM . . C . . N 0 . . . . no no . . . . 10.616 . 8.023 . -6.583 . 4.735 0.349 0.782 17 . 7232 EAB C . C . . C . . N 0 . . . . no no . . . . 9.607 . 8.877 . -5.809 . 5.259 0.836 -0.544 18 . 7232 EAB O . O . . O . . N 0 . . . . no no . . . . 9.783 . 9.146 . -4.615 . 6.395 1.549 -0.596 19 . 7232 EAB OXT . OXT . . O . . N 0 . . . . no no . . . . 8.570 . 9.417 . -6.443 . 4.656 0.586 -1.561 20 . 7232 EAB HN1 . HN1 . . H . . N 0 . . . . no no . . . . 16.556 . 5.052 . 0.766 . -5.709 -1.239 -2.027 21 . 7232 EAB HN2 . HN2 . . H . . N 0 . . . . no no . . . . 17.940 . 4.256 . 1.108 . -7.289 -1.217 -1.675 22 . 7232 EAB HA2 . HA2 . . H . . N 0 . . . . no no . . . . 18.766 . 4.413 . -0.873 . -6.923 -0.188 0.400 23 . 7232 EAB HA3 . HA3 . . H . . N 0 . . . . no no . . . . 17.523 . 5.733 . -1.042 . -5.988 -1.692 0.217 24 . 7232 EAB HG2 . HG2 . . H . . N 0 . . . . no no . . . . 18.674 . 2.505 . -2.173 . -5.830 1.974 0.311 25 . 7232 EAB HD2 . HD2 . . H . . N 0 . . . . no no . . . . 17.539 . 1.085 . -3.863 . -3.753 3.242 0.667 26 . 7232 EAB HE . HE . . H . . N 0 . . . . no no . . . . 15.250 . 1.660 . -4.636 . -1.581 2.091 0.629 27 . 7232 EAB HG1 . HG1 . . H . . N 0 . . . . no no . . . . 15.235 . 5.096 . -2.036 . -3.590 -1.627 -0.119 28 . 7232 EAB HJ2 . HJ2 . . H . . N 0 . . . . no no . . . . 11.223 . 3.170 . -4.282 . 0.203 -2.413 0.009 29 . 7232 EAB HK2 . HK2 . . H . . N 0 . . . . no no . . . . 9.086 . 3.771 . -5.395 . 2.376 -3.564 -0.031 30 . 7232 EAB HL . HL . . H . . N 0 . . . . no no . . . . 8.791 . 6.003 . -6.425 . 4.453 -2.295 0.324 31 . 7232 EAB HJ1 . HJ1 . . H . . N 0 . . . . no no . . . . 12.823 . 7.034 . -5.321 . 2.212 1.305 0.757 32 . 7232 EAB HM3 . HM3 . . H . . N 0 . . . . no no . . . . 11.587 . 8.540 . -6.590 . 5.475 -0.301 1.248 33 . 7232 EAB HM2 . HM2 . . H . . N 0 . . . . no no . . . . 10.237 . 7.881 . -7.606 . 4.540 1.202 1.431 34 . 7232 EAB HXT . HXT . . H . . N 0 . . . . no no . . . . 8.083 . 9.969 . -5.842 . . . . 35 . 7232 EAB 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 . 7232 EAB 2 . SING N HN1 no N 2 . 7232 EAB 3 . SING N HN2 no N 3 . 7232 EAB 4 . SING CA CB no N 4 . 7232 EAB 5 . SING CA HA2 no N 5 . 7232 EAB 6 . SING CA HA3 no N 6 . 7232 EAB 7 . DOUB CB CG2 yes N 7 . 7232 EAB 8 . SING CB CG1 yes N 8 . 7232 EAB 9 . SING CG2 CD2 yes N 9 . 7232 EAB 10 . SING CG2 HG2 no N 10 . 7232 EAB 11 . DOUB CD2 CE yes N 11 . 7232 EAB 12 . SING CD2 HD2 no N 12 . 7232 EAB 13 . SING CE CD1 yes N 13 . 7232 EAB 14 . SING CE HE no N 14 . 7232 EAB 15 . DOUB CD1 CG1 yes N 15 . 7232 EAB 16 . SING CD1 NG no N 16 . 7232 EAB 17 . SING CG1 HG1 no N 17 . 7232 EAB 18 . DOUB NG NI no E 18 . 7232 EAB 19 . SING NI CI no N 19 . 7232 EAB 20 . SING CI CJ2 yes N 20 . 7232 EAB 21 . DOUB CI CJ1 yes N 21 . 7232 EAB 22 . DOUB CJ2 CK2 yes N 22 . 7232 EAB 23 . SING CJ2 HJ2 no N 23 . 7232 EAB 24 . SING CK2 CL yes N 24 . 7232 EAB 25 . SING CK2 HK2 no N 25 . 7232 EAB 26 . DOUB CL CK1 yes N 26 . 7232 EAB 27 . SING CL HL no N 27 . 7232 EAB 28 . SING CK1 CJ1 yes N 28 . 7232 EAB 29 . SING CK1 CM no N 29 . 7232 EAB 30 . SING CJ1 HJ1 no N 30 . 7232 EAB 31 . SING CM C no N 31 . 7232 EAB 32 . SING CM HM3 no N 32 . 7232 EAB 33 . SING CM HM2 no N 33 . 7232 EAB 34 . DOUB C O no N 34 . 7232 EAB 35 . SING C OXT no N 35 . 7232 EAB 36 . SING OXT HXT no N 36 . 7232 EAB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7232 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 '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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 16:42:51 2011 ; _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 7232 NH2 N SMILES ACDLabs 10.04 7232 NH2 [NH2] SMILES CACTVS 3.341 7232 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7232 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7232 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7232 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7232 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 7232 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7232 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7232 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7232 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7232 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 . 7232 NH2 2 . SING N HN2 no N 2 . 7232 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7232 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Pancreatic hormone, 1' . . . 1 $Pancreatic_hormone_1 . . 2 . . mM . . . . 7232 1 2 'Pancreatic hormone, 2' . . . 2 $Pancreatic_hormone_2 . . 2 . . mM . . . . 7232 1 3 '(3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC ACID' . . . 3 $EAB . . 2 . . mM . . . . 7232 1 4 DPC . . . . . . . 300 . . mM . . . . 7232 1 5 'MES buffer' . . . . . . . 50 . . mM . . . . 7232 1 6 H2O . . . . . . . 90 . . % . . . . 7232 1 7 D2O . . . . . . . 10 . . % . . . . 7232 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7232 _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' 50.0 . mM 7232 1 pH 6.0 . pH 7232 1 pressure 1 . atm 7232 1 temperature 310 . K 7232 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7232 _Software.ID 1 _Software.Name CYANA _Software.Version 2.2.2 _Software.Details 'Guentert, P. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7232 1 'structure solution' 7232 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7232 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7232 _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 NMR_spectrometer Bruker AVANCE . 700 . . . 7232 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 7232 _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 . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7232 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7232 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 7232 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _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 $NMR_spectrometer _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 $CYANA _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 7232 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _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 $NMR_spectrometer _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 $CYANA _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 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7232 _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 water protons . . . . ppm 4.63 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7232 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7232 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7232 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 2 2 PRO HA H 1 4.452 0.020 . 1 . . . . . . . . 7232 1 2 . 1 1 2 2 PRO HB2 H 1 2.279 0.020 . 1 . . . . . . . . 7232 1 3 . 1 1 2 2 PRO HB3 H 1 2.279 0.020 . 1 . . . . . . . . 7232 1 4 . 1 1 2 2 PRO HG2 H 1 1.927 0.020 . 1 . . . . . . . . 7232 1 5 . 1 1 2 2 PRO HG3 H 1 1.927 0.020 . 1 . . . . . . . . 7232 1 6 . 1 1 2 2 PRO HD2 H 1 3.483 0.020 . 2 . . . . . . . . 7232 1 7 . 1 1 2 2 PRO HD3 H 1 3.556 0.020 . 2 . . . . . . . . 7232 1 8 . 1 1 3 3 SER H H 1 8.409 0.020 . 1 . . . . . . . . 7232 1 9 . 1 1 3 3 SER HA H 1 4.631 0.020 . 1 . . . . . . . . 7232 1 10 . 1 1 3 3 SER HB2 H 1 3.798 0.020 . 2 . . . . . . . . 7232 1 11 . 1 1 3 3 SER HB3 H 1 4.380 0.020 . 2 . . . . . . . . 7232 1 12 . 1 1 4 4 GLN H H 1 8.209 0.020 . 1 . . . . . . . . 7232 1 13 . 1 1 4 4 GLN HA H 1 4.637 0.020 . 1 . . . . . . . . 7232 1 14 . 1 1 4 4 GLN HB2 H 1 1.870 0.020 . 1 . . . . . . . . 7232 1 15 . 1 1 4 4 GLN HB3 H 1 1.870 0.020 . 1 . . . . . . . . 7232 1 16 . 1 1 4 4 GLN HG2 H 1 2.013 0.020 . 2 . . . . . . . . 7232 1 17 . 1 1 4 4 GLN HG3 H 1 2.298 0.020 . 2 . . . . . . . . 7232 1 18 . 1 1 5 5 PRO HA H 1 4.383 0.020 . 1 . . . . . . . . 7232 1 19 . 1 1 5 5 PRO HB2 H 1 1.706 0.020 . 2 . . . . . . . . 7232 1 20 . 1 1 5 5 PRO HB3 H 1 2.165 0.020 . 2 . . . . . . . . 7232 1 21 . 1 1 5 5 PRO HG2 H 1 1.929 0.020 . 1 . . . . . . . . 7232 1 22 . 1 1 5 5 PRO HG3 H 1 1.929 0.020 . 1 . . . . . . . . 7232 1 23 . 1 1 5 5 PRO HD2 H 1 3.592 0.020 . 2 . . . . . . . . 7232 1 24 . 1 1 5 5 PRO HD3 H 1 3.711 0.020 . 2 . . . . . . . . 7232 1 25 . 1 1 6 6 THR H H 1 8.095 0.020 . 1 . . . . . . . . 7232 1 26 . 1 1 6 6 THR HA H 1 4.095 0.020 . 1 . . . . . . . . 7232 1 27 . 1 1 6 6 THR HB H 1 3.936 0.020 . 1 . . . . . . . . 7232 1 28 . 1 1 6 6 THR HG21 H 1 0.998 0.020 . 1 . . . . . . . . 7232 1 29 . 1 1 6 6 THR HG22 H 1 0.998 0.020 . 1 . . . . . . . . 7232 1 30 . 1 1 6 6 THR HG23 H 1 0.998 0.020 . 1 . . . . . . . . 7232 1 31 . 1 1 7 7 TYR H H 1 7.971 0.020 . 1 . . . . . . . . 7232 1 32 . 1 1 7 7 TYR HA H 1 4.673 0.020 . 1 . . . . . . . . 7232 1 33 . 1 1 7 7 TYR HB2 H 1 2.525 0.020 . 2 . . . . . . . . 7232 1 34 . 1 1 7 7 TYR HB3 H 1 2.671 0.020 . 2 . . . . . . . . 7232 1 35 . 1 1 7 7 TYR HD1 H 1 6.877 0.020 . 1 . . . . . . . . 7232 1 36 . 1 1 7 7 TYR HE1 H 1 6.640 0.020 . 1 . . . . . . . . 7232 1 37 . 1 1 7 7 TYR HE2 H 1 6.640 0.020 . 1 . . . . . . . . 7232 1 38 . 1 1 7 7 TYR HD2 H 1 6.877 0.020 . 1 . . . . . . . . 7232 1 39 . 1 1 8 8 PRO HA H 1 4.316 0.020 . 1 . . . . . . . . 7232 1 40 . 1 1 8 8 PRO HB2 H 1 2.164 0.020 . 1 . . . . . . . . 7232 1 41 . 1 1 8 8 PRO HB3 H 1 2.164 0.020 . 1 . . . . . . . . 7232 1 42 . 1 1 8 8 PRO HG2 H 1 1.861 0.020 . 1 . . . . . . . . 7232 1 43 . 1 1 8 8 PRO HG3 H 1 1.861 0.020 . 1 . . . . . . . . 7232 1 44 . 1 1 8 8 PRO HD2 H 1 3.354 0.020 . 2 . . . . . . . . 7232 1 45 . 1 1 8 8 PRO HD3 H 1 3.654 0.020 . 2 . . . . . . . . 7232 1 46 . 1 1 9 9 GLY H H 1 8.125 0.020 . 1 . . . . . . . . 7232 1 47 . 1 1 9 9 GLY HA2 H 1 3.903 0.020 . 1 . . . . . . . . 7232 1 48 . 1 1 9 9 GLY HA3 H 1 3.903 0.020 . 1 . . . . . . . . 7232 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 7232 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7232 2 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 . 2 2 1 1 PRO HA H 1 4.741 0.020 . 1 . . . . . . . . 7232 2 2 . 2 2 1 1 PRO HB2 H 1 2.148 0.020 . 2 . . . . . . . . 7232 2 3 . 2 2 1 1 PRO HB3 H 1 2.222 0.020 . 2 . . . . . . . . 7232 2 4 . 2 2 1 1 PRO HG2 H 1 1.962 0.020 . 2 . . . . . . . . 7232 2 5 . 2 2 1 1 PRO HG3 H 1 2.017 0.020 . 2 . . . . . . . . 7232 2 6 . 2 2 1 1 PRO HD2 H 1 3.473 0.020 . 2 . . . . . . . . 7232 2 7 . 2 2 1 1 PRO HD3 H 1 3.748 0.020 . 2 . . . . . . . . 7232 2 8 . 2 2 2 2 VAL H H 1 8.428 0.020 . 1 . . . . . . . . 7232 2 9 . 2 2 2 2 VAL HA H 1 3.548 0.020 . 1 . . . . . . . . 7232 2 10 . 2 2 2 2 VAL HB H 1 2.015 0.020 . 1 . . . . . . . . 7232 2 11 . 2 2 2 2 VAL HG11 H 1 0.862 0.020 . 2 . . . . . . . . 7232 2 12 . 2 2 2 2 VAL HG12 H 1 0.862 0.020 . 2 . . . . . . . . 7232 2 13 . 2 2 2 2 VAL HG13 H 1 0.862 0.020 . 2 . . . . . . . . 7232 2 14 . 2 2 2 2 VAL HG21 H 1 0.929 0.020 . 2 . . . . . . . . 7232 2 15 . 2 2 2 2 VAL HG22 H 1 0.929 0.020 . 2 . . . . . . . . 7232 2 16 . 2 2 2 2 VAL HG23 H 1 0.929 0.020 . 2 . . . . . . . . 7232 2 17 . 2 2 3 3 GLU H H 1 8.972 0.020 . 1 . . . . . . . . 7232 2 18 . 2 2 3 3 GLU HA H 1 3.965 0.020 . 1 . . . . . . . . 7232 2 19 . 2 2 3 3 GLU HB2 H 1 1.969 0.020 . 1 . . . . . . . . 7232 2 20 . 2 2 3 3 GLU HB3 H 1 1.969 0.020 . 1 . . . . . . . . 7232 2 21 . 2 2 3 3 GLU HG2 H 1 2.291 0.020 . 1 . . . . . . . . 7232 2 22 . 2 2 3 3 GLU HG3 H 1 2.291 0.020 . 1 . . . . . . . . 7232 2 23 . 2 2 4 4 ASP H H 1 7.709 0.020 . 1 . . . . . . . . 7232 2 24 . 2 2 4 4 ASP HA H 1 4.402 0.020 . 1 . . . . . . . . 7232 2 25 . 2 2 4 4 ASP HB2 H 1 2.480 0.020 . 2 . . . . . . . . 7232 2 26 . 2 2 4 4 ASP HB3 H 1 2.698 0.020 . 2 . . . . . . . . 7232 2 27 . 2 2 5 5 LEU H H 1 7.778 0.020 . 1 . . . . . . . . 7232 2 28 . 2 2 5 5 LEU HA H 1 4.074 0.020 . 1 . . . . . . . . 7232 2 29 . 2 2 5 5 LEU HB2 H 1 1.714 0.020 . 2 . . . . . . . . 7232 2 30 . 2 2 5 5 LEU HB3 H 1 1.895 0.020 . 2 . . . . . . . . 7232 2 31 . 2 2 5 5 LEU HG H 1 1.530 0.020 . 1 . . . . . . . . 7232 2 32 . 2 2 5 5 LEU HD11 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 33 . 2 2 5 5 LEU HD12 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 34 . 2 2 5 5 LEU HD13 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 35 . 2 2 5 5 LEU HD21 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 36 . 2 2 5 5 LEU HD22 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 37 . 2 2 5 5 LEU HD23 H 1 0.788 0.020 . 1 . . . . . . . . 7232 2 38 . 2 2 6 6 ILE H H 1 8.121 0.020 . 1 . . . . . . . . 7232 2 39 . 2 2 6 6 ILE HA H 1 3.675 0.020 . 1 . . . . . . . . 7232 2 40 . 2 2 6 6 ILE HB H 1 1.862 0.020 . 1 . . . . . . . . 7232 2 41 . 2 2 6 6 ILE HG21 H 1 0.931 0.020 . 1 . . . . . . . . 7232 2 42 . 2 2 6 6 ILE HG22 H 1 0.931 0.020 . 1 . . . . . . . . 7232 2 43 . 2 2 6 6 ILE HG23 H 1 0.931 0.020 . 1 . . . . . . . . 7232 2 44 . 2 2 6 6 ILE HG12 H 1 1.047 0.020 . 2 . . . . . . . . 7232 2 45 . 2 2 6 6 ILE HG13 H 1 1.686 0.020 . 2 . . . . . . . . 7232 2 46 . 2 2 6 6 ILE HD11 H 1 0.785 0.020 . 1 . . . . . . . . 7232 2 47 . 2 2 6 6 ILE HD12 H 1 0.785 0.020 . 1 . . . . . . . . 7232 2 48 . 2 2 6 6 ILE HD13 H 1 0.785 0.020 . 1 . . . . . . . . 7232 2 49 . 2 2 7 7 ARG H H 1 7.631 0.020 . 1 . . . . . . . . 7232 2 50 . 2 2 7 7 ARG HA H 1 4.077 0.020 . 1 . . . . . . . . 7232 2 51 . 2 2 7 7 ARG HB2 H 1 1.893 0.020 . 1 . . . . . . . . 7232 2 52 . 2 2 7 7 ARG HB3 H 1 1.893 0.020 . 1 . . . . . . . . 7232 2 53 . 2 2 7 7 ARG HG2 H 1 1.537 0.020 . 2 . . . . . . . . 7232 2 54 . 2 2 7 7 ARG HG3 H 1 1.682 0.020 . 2 . . . . . . . . 7232 2 55 . 2 2 7 7 ARG HD2 H 1 3.136 0.020 . 2 . . . . . . . . 7232 2 56 . 2 2 7 7 ARG HD3 H 1 3.201 0.020 . 2 . . . . . . . . 7232 2 57 . 2 2 7 7 ARG HE H 1 7.401 0.020 . 1 . . . . . . . . 7232 2 58 . 2 2 8 8 PHE H H 1 8.124 0.020 . 1 . . . . . . . . 7232 2 59 . 2 2 8 8 PHE HA H 1 4.476 0.020 . 1 . . . . . . . . 7232 2 60 . 2 2 8 8 PHE HB2 H 1 3.235 0.020 . 1 . . . . . . . . 7232 2 61 . 2 2 8 8 PHE HB3 H 1 3.235 0.020 . 1 . . . . . . . . 7232 2 62 . 2 2 8 8 PHE HD1 H 1 7.175 0.020 . 1 . . . . . . . . 7232 2 63 . 2 2 8 8 PHE HE1 H 1 7.152 0.020 . 1 . . . . . . . . 7232 2 64 . 2 2 8 8 PHE HZ H 1 7.100 0.020 . 1 . . . . . . . . 7232 2 65 . 2 2 8 8 PHE HE2 H 1 7.152 0.020 . 1 . . . . . . . . 7232 2 66 . 2 2 8 8 PHE HD2 H 1 7.175 0.020 . 1 . . . . . . . . 7232 2 67 . 2 2 9 9 TYR H H 1 8.497 0.020 . 1 . . . . . . . . 7232 2 68 . 2 2 9 9 TYR HA H 1 3.970 0.020 . 1 . . . . . . . . 7232 2 69 . 2 2 9 9 TYR HB2 H 1 3.077 0.020 . 2 . . . . . . . . 7232 2 70 . 2 2 9 9 TYR HB3 H 1 3.248 0.020 . 2 . . . . . . . . 7232 2 71 . 2 2 9 9 TYR HD1 H 1 6.944 0.020 . 1 . . . . . . . . 7232 2 72 . 2 2 9 9 TYR HE1 H 1 6.690 0.020 . 1 . . . . . . . . 7232 2 73 . 2 2 9 9 TYR HE2 H 1 6.690 0.020 . 1 . . . . . . . . 7232 2 74 . 2 2 9 9 TYR HD2 H 1 6.944 0.020 . 1 . . . . . . . . 7232 2 75 . 2 2 10 10 ASN H H 1 8.526 0.020 . 1 . . . . . . . . 7232 2 76 . 2 2 10 10 ASN HA H 1 4.272 0.020 . 1 . . . . . . . . 7232 2 77 . 2 2 10 10 ASN HB2 H 1 2.750 0.020 . 2 . . . . . . . . 7232 2 78 . 2 2 10 10 ASN HB3 H 1 2.906 0.020 . 2 . . . . . . . . 7232 2 79 . 2 2 10 10 ASN HD21 H 1 6.917 0.020 . 2 . . . . . . . . 7232 2 80 . 2 2 10 10 ASN HD22 H 1 7.419 0.020 . 2 . . . . . . . . 7232 2 81 . 2 2 11 11 ASP H H 1 8.343 0.020 . 1 . . . . . . . . 7232 2 82 . 2 2 11 11 ASP HA H 1 4.402 0.020 . 1 . . . . . . . . 7232 2 83 . 2 2 11 11 ASP HB2 H 1 2.594 0.020 . 2 . . . . . . . . 7232 2 84 . 2 2 11 11 ASP HB3 H 1 3.048 0.020 . 2 . . . . . . . . 7232 2 85 . 2 2 12 12 LEU H H 1 8.200 0.020 . 1 . . . . . . . . 7232 2 86 . 2 2 12 12 LEU HA H 1 3.994 0.020 . 1 . . . . . . . . 7232 2 87 . 2 2 12 12 LEU HB2 H 1 1.587 0.020 . 1 . . . . . . . . 7232 2 88 . 2 2 12 12 LEU HB3 H 1 1.587 0.020 . 1 . . . . . . . . 7232 2 89 . 2 2 12 12 LEU HG H 1 1.541 0.020 . 1 . . . . . . . . 7232 2 90 . 2 2 12 12 LEU HD11 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 91 . 2 2 12 12 LEU HD12 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 92 . 2 2 12 12 LEU HD13 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 93 . 2 2 12 12 LEU HD21 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 94 . 2 2 12 12 LEU HD22 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 95 . 2 2 12 12 LEU HD23 H 1 0.772 0.020 . 1 . . . . . . . . 7232 2 96 . 2 2 13 13 GLN H H 1 8.120 0.020 . 1 . . . . . . . . 7232 2 97 . 2 2 13 13 GLN HA H 1 3.705 0.020 . 1 . . . . . . . . 7232 2 98 . 2 2 13 13 GLN HB2 H 1 1.939 0.020 . 1 . . . . . . . . 7232 2 99 . 2 2 13 13 GLN HB3 H 1 1.939 0.020 . 1 . . . . . . . . 7232 2 100 . 2 2 13 13 GLN HG2 H 1 2.023 0.020 . 2 . . . . . . . . 7232 2 101 . 2 2 13 13 GLN HG3 H 1 2.173 0.020 . 2 . . . . . . . . 7232 2 102 . 2 2 13 13 GLN HE21 H 1 6.545 0.020 . 2 . . . . . . . . 7232 2 103 . 2 2 13 13 GLN HE22 H 1 6.586 0.020 . 2 . . . . . . . . 7232 2 104 . 2 2 14 14 GLN H H 1 7.775 0.020 . 1 . . . . . . . . 7232 2 105 . 2 2 14 14 GLN HA H 1 4.011 0.020 . 1 . . . . . . . . 7232 2 106 . 2 2 14 14 GLN HB2 H 1 1.956 0.020 . 2 . . . . . . . . 7232 2 107 . 2 2 14 14 GLN HB3 H 1 2.021 0.020 . 2 . . . . . . . . 7232 2 108 . 2 2 14 14 GLN HG2 H 1 2.238 0.020 . 1 . . . . . . . . 7232 2 109 . 2 2 14 14 GLN HG3 H 1 2.238 0.020 . 1 . . . . . . . . 7232 2 110 . 2 2 14 14 GLN HE21 H 1 6.720 0.020 . 2 . . . . . . . . 7232 2 111 . 2 2 14 14 GLN HE22 H 1 7.285 0.020 . 2 . . . . . . . . 7232 2 112 . 2 2 15 15 TYR H H 1 7.887 0.020 . 1 . . . . . . . . 7232 2 113 . 2 2 15 15 TYR HA H 1 4.318 0.020 . 1 . . . . . . . . 7232 2 114 . 2 2 15 15 TYR HB2 H 1 2.977 0.020 . 2 . . . . . . . . 7232 2 115 . 2 2 15 15 TYR HB3 H 1 3.034 0.020 . 2 . . . . . . . . 7232 2 116 . 2 2 15 15 TYR HD1 H 1 6.985 0.020 . 1 . . . . . . . . 7232 2 117 . 2 2 15 15 TYR HE1 H 1 6.707 0.020 . 1 . . . . . . . . 7232 2 118 . 2 2 15 15 TYR HE2 H 1 6.707 0.020 . 1 . . . . . . . . 7232 2 119 . 2 2 15 15 TYR HD2 H 1 6.985 0.020 . 1 . . . . . . . . 7232 2 120 . 2 2 16 16 LEU H H 1 8.297 0.020 . 1 . . . . . . . . 7232 2 121 . 2 2 16 16 LEU HA H 1 4.001 0.020 . 1 . . . . . . . . 7232 2 122 . 2 2 16 16 LEU HB2 H 1 1.761 0.020 . 2 . . . . . . . . 7232 2 123 . 2 2 16 16 LEU HB3 H 1 1.799 0.020 . 2 . . . . . . . . 7232 2 124 . 2 2 16 16 LEU HG H 1 1.547 0.020 . 1 . . . . . . . . 7232 2 125 . 2 2 16 16 LEU HD11 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 126 . 2 2 16 16 LEU HD12 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 127 . 2 2 16 16 LEU HD13 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 128 . 2 2 16 16 LEU HD21 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 129 . 2 2 16 16 LEU HD22 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 130 . 2 2 16 16 LEU HD23 H 1 0.829 0.020 . 1 . . . . . . . . 7232 2 131 . 2 2 17 17 ASN H H 1 8.000 0.020 . 1 . . . . . . . . 7232 2 132 . 2 2 17 17 ASN HA H 1 4.437 0.020 . 1 . . . . . . . . 7232 2 133 . 2 2 17 17 ASN HB2 H 1 2.740 0.020 . 2 . . . . . . . . 7232 2 134 . 2 2 17 17 ASN HB3 H 1 2.859 0.020 . 2 . . . . . . . . 7232 2 135 . 2 2 17 17 ASN HD21 H 1 6.847 0.020 . 2 . . . . . . . . 7232 2 136 . 2 2 17 17 ASN HD22 H 1 7.505 0.020 . 2 . . . . . . . . 7232 2 137 . 2 2 18 18 VAL H H 1 7.622 0.020 . 1 . . . . . . . . 7232 2 138 . 2 2 18 18 VAL HA H 1 3.775 0.020 . 1 . . . . . . . . 7232 2 139 . 2 2 18 18 VAL HB H 1 2.249 0.020 . 1 . . . . . . . . 7232 2 140 . 2 2 18 18 VAL HG11 H 1 0.930 0.020 . 2 . . . . . . . . 7232 2 141 . 2 2 18 18 VAL HG12 H 1 0.930 0.020 . 2 . . . . . . . . 7232 2 142 . 2 2 18 18 VAL HG13 H 1 0.930 0.020 . 2 . . . . . . . . 7232 2 143 . 2 2 18 18 VAL HG21 H 1 1.061 0.020 . 2 . . . . . . . . 7232 2 144 . 2 2 18 18 VAL HG22 H 1 1.061 0.020 . 2 . . . . . . . . 7232 2 145 . 2 2 18 18 VAL HG23 H 1 1.061 0.020 . 2 . . . . . . . . 7232 2 146 . 2 2 19 19 VAL H H 1 7.818 0.020 . 1 . . . . . . . . 7232 2 147 . 2 2 19 19 VAL HA H 1 3.854 0.020 . 1 . . . . . . . . 7232 2 148 . 2 2 19 19 VAL HB H 1 2.161 0.020 . 1 . . . . . . . . 7232 2 149 . 2 2 19 19 VAL HG11 H 1 0.889 0.020 . 2 . . . . . . . . 7232 2 150 . 2 2 19 19 VAL HG12 H 1 0.889 0.020 . 2 . . . . . . . . 7232 2 151 . 2 2 19 19 VAL HG13 H 1 0.889 0.020 . 2 . . . . . . . . 7232 2 152 . 2 2 19 19 VAL HG21 H 1 0.946 0.020 . 2 . . . . . . . . 7232 2 153 . 2 2 19 19 VAL HG22 H 1 0.946 0.020 . 2 . . . . . . . . 7232 2 154 . 2 2 19 19 VAL HG23 H 1 0.946 0.020 . 2 . . . . . . . . 7232 2 155 . 2 2 20 20 THR H H 1 7.953 0.020 . 1 . . . . . . . . 7232 2 156 . 2 2 20 20 THR HA H 1 4.153 0.020 . 1 . . . . . . . . 7232 2 157 . 2 2 20 20 THR HB H 1 4.328 0.020 . 1 . . . . . . . . 7232 2 158 . 2 2 20 20 THR HG21 H 1 1.242 0.020 . 1 . . . . . . . . 7232 2 159 . 2 2 20 20 THR HG22 H 1 1.242 0.020 . 1 . . . . . . . . 7232 2 160 . 2 2 20 20 THR HG23 H 1 1.242 0.020 . 1 . . . . . . . . 7232 2 161 . 2 2 21 21 ARG H H 1 7.850 0.020 . 1 . . . . . . . . 7232 2 162 . 2 2 21 21 ARG HA H 1 4.110 0.020 . 1 . . . . . . . . 7232 2 163 . 2 2 21 21 ARG HB2 H 1 1.806 0.020 . 1 . . . . . . . . 7232 2 164 . 2 2 21 21 ARG HB3 H 1 1.806 0.020 . 1 . . . . . . . . 7232 2 165 . 2 2 21 21 ARG HG2 H 1 1.570 0.020 . 1 . . . . . . . . 7232 2 166 . 2 2 21 21 ARG HG3 H 1 1.570 0.020 . 1 . . . . . . . . 7232 2 167 . 2 2 21 21 ARG HD2 H 1 3.118 0.020 . 1 . . . . . . . . 7232 2 168 . 2 2 21 21 ARG HD3 H 1 3.118 0.020 . 1 . . . . . . . . 7232 2 169 . 2 2 21 21 ARG HE H 1 7.206 0.020 . 1 . . . . . . . . 7232 2 170 . 2 2 22 22 HIS H H 1 8.078 0.020 . 1 . . . . . . . . 7232 2 171 . 2 2 22 22 HIS HA H 1 4.434 0.020 . 1 . . . . . . . . 7232 2 172 . 2 2 22 22 HIS HB2 H 1 3.143 0.020 . 2 . . . . . . . . 7232 2 173 . 2 2 22 22 HIS HB3 H 1 3.236 0.020 . 2 . . . . . . . . 7232 2 174 . 2 2 22 22 HIS HD2 H 1 7.150 0.020 . 1 . . . . . . . . 7232 2 175 . 2 2 23 23 ARG H H 1 7.951 0.020 . 1 . . . . . . . . 7232 2 176 . 2 2 23 23 ARG HA H 1 4.116 0.020 . 1 . . . . . . . . 7232 2 177 . 2 2 23 23 ARG HB2 H 1 1.612 0.020 . 1 . . . . . . . . 7232 2 178 . 2 2 23 23 ARG HB3 H 1 1.612 0.020 . 1 . . . . . . . . 7232 2 179 . 2 2 23 23 ARG HG2 H 1 1.331 0.020 . 2 . . . . . . . . 7232 2 180 . 2 2 23 23 ARG HG3 H 1 1.428 0.020 . 2 . . . . . . . . 7232 2 181 . 2 2 23 23 ARG HD2 H 1 3.033 0.020 . 1 . . . . . . . . 7232 2 182 . 2 2 23 23 ARG HD3 H 1 3.033 0.020 . 1 . . . . . . . . 7232 2 183 . 2 2 23 23 ARG HE H 1 7.306 0.020 . 1 . . . . . . . . 7232 2 184 . 2 2 24 24 TYR H H 1 8.004 0.020 . 1 . . . . . . . . 7232 2 185 . 2 2 24 24 TYR HA H 1 4.488 0.020 . 1 . . . . . . . . 7232 2 186 . 2 2 24 24 TYR HB2 H 1 2.792 0.020 . 2 . . . . . . . . 7232 2 187 . 2 2 24 24 TYR HB3 H 1 3.072 0.020 . 2 . . . . . . . . 7232 2 188 . 2 2 24 24 TYR HD1 H 1 7.089 0.020 . 1 . . . . . . . . 7232 2 189 . 2 2 24 24 TYR HE1 H 1 6.756 0.020 . 1 . . . . . . . . 7232 2 190 . 2 2 24 24 TYR HE2 H 1 6.756 0.020 . 1 . . . . . . . . 7232 2 191 . 2 2 24 24 TYR HD2 H 1 7.089 0.020 . 1 . . . . . . . . 7232 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 7232 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7232 3 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 . 3 3 1 1 EAB HN1 H 1 8.281 0.020 . 1 . . . . . . . . 7232 3 2 . 3 3 1 1 EAB HA2 H 1 4.405 0.020 . 2 . . . . . . . . 7232 3 3 . 3 3 1 1 EAB HA3 H 1 4.430 0.020 . 2 . . . . . . . . 7232 3 4 . 3 3 1 1 EAB HG2 H 1 7.474 0.020 . 1 . . . . . . . . 7232 3 5 . 3 3 1 1 EAB HD2 H 1 7.393 0.020 . 1 . . . . . . . . 7232 3 6 . 3 3 1 1 EAB HE H 1 7.631 0.020 . 1 . . . . . . . . 7232 3 7 . 3 3 1 1 EAB HG1 H 1 7.819 0.020 . 1 . . . . . . . . 7232 3 8 . 3 3 1 1 EAB HK2 H 1 7.657 0.020 . 1 . . . . . . . . 7232 3 9 . 3 3 1 1 EAB HL H 1 7.360 0.020 . 1 . . . . . . . . 7232 3 10 . 3 3 1 1 EAB HJ1 H 1 7.768 0.020 . 1 . . . . . . . . 7232 3 11 . 3 3 1 1 EAB HM2 H 1 3.829 0.020 . 2 . . . . . . . . 7232 3 12 . 3 3 1 1 EAB HM3 H 1 3.829 0.020 . 2 . . . . . . . . 7232 3 stop_ save_