data_19437 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19437 _Entry.Title ; Membrane induced structure of the mammalian tachykinin neuropeptide gamma ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-19 _Entry.Accession_date 2013-08-19 _Entry.Last_release_date 2013-08-26 _Entry.Original_release_date 2013-08-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 21 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Indu Chandrashekar . . . . 19437 2 Anjali Ganjiwale . . . . 19437 3 Sudha Cowsik . . . . 19437 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' . 19437 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Bioactive peptide' . 19437 'NK-2 selective agonists' . 19437 'Neuropeptide gamma' . 19437 'Peptide membrane interaction' . 19437 Tachykinin . 19437 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19437 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 19437 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-09-23 . original BMRB . 19437 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19437 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jsb.2004.08.008 _Citation.PubMed_ID 15522780 _Citation.Full_citation . _Citation.Title ; Membrane-induced structure of the mammalian tachykinin neuropeptide gamma ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 148 _Citation.Journal_issue 3 _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 315 _Citation.Page_last 325 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Indu Chandrashekar . . . . 19437 1 2 Anjali Ganjiwale . . . . 19437 1 3 Sudha Cowsik . . . . 19437 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19437 _Assembly.ID 1 _Assembly.Name 'mammalian tachykinin neuropeptide gamma' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'mammalian tachykinin neuropeptide gamma' 1 $NPgamma A . yes native no no . . . 19437 1 2 DPC 2 $entity_DPC B . no native no no . . . 19437 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NPgamma _Entity.Sf_category entity _Entity.Sf_framecode NPgamma _Entity.Entry_ID 19437 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NPgamma _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAGHGQISHKRHKTDSFVGL M ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID DPC _Entity.Nonpolymer_comp_label $chem_comp_DPC _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4637.265 _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 . ASP . 19437 1 2 . ALA . 19437 1 3 . GLY . 19437 1 4 . HIS . 19437 1 5 . GLY . 19437 1 6 . GLN . 19437 1 7 . ILE . 19437 1 8 . SER . 19437 1 9 . HIS . 19437 1 10 . LYS . 19437 1 11 . ARG . 19437 1 12 . HIS . 19437 1 13 . LYS . 19437 1 14 . THR . 19437 1 15 . ASP . 19437 1 16 . SER . 19437 1 17 . PHE . 19437 1 18 . VAL . 19437 1 19 . GLY . 19437 1 20 . LEU . 19437 1 21 . MET . 19437 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 . ASP 1 1 19437 1 . ALA 2 2 19437 1 . GLY 3 3 19437 1 . HIS 4 4 19437 1 . GLY 5 5 19437 1 . GLN 6 6 19437 1 . ILE 7 7 19437 1 . SER 8 8 19437 1 . HIS 9 9 19437 1 . LYS 10 10 19437 1 . ARG 11 11 19437 1 . HIS 12 12 19437 1 . LYS 13 13 19437 1 . THR 14 14 19437 1 . ASP 15 15 19437 1 . SER 16 16 19437 1 . PHE 17 17 19437 1 . VAL 18 18 19437 1 . GLY 19 19 19437 1 . LEU 20 20 19437 1 . MET 21 21 19437 1 stop_ save_ save_entity_DPC _Entity.Sf_category entity _Entity.Sf_framecode entity_DPC _Entity.Entry_ID 19437 _Entity.ID 2 _Entity.BMRB_code DPC _Entity.Name '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DPC _Entity.Nonpolymer_comp_label $chem_comp_DPC _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 389.445 _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 '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID' BMRB 19437 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID' BMRB 19437 2 DPC 'Three letter code' 19437 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 DPC $chem_comp_DPC 19437 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 DPC C1 19437 2 2 1 DPC C10 19437 2 3 1 DPC C11 19437 2 4 1 DPC C2 19437 2 5 1 DPC C3 19437 2 6 1 DPC C4 19437 2 7 1 DPC C5 19437 2 8 1 DPC C6 19437 2 9 1 DPC C7 19437 2 10 1 DPC C81 19437 2 11 1 DPC C82 19437 2 12 1 DPC C9 19437 2 13 1 DPC C91 19437 2 14 1 DPC C92 19437 2 15 1 DPC CD1 19437 2 16 1 DPC CD2 19437 2 17 1 DPC CE1 19437 2 18 1 DPC CE2 19437 2 19 1 DPC CG 19437 2 20 1 DPC CZ 19437 2 21 1 DPC H111 19437 2 22 1 DPC H112 19437 2 23 1 DPC H113 19437 2 24 1 DPC H3 19437 2 25 1 DPC H4 19437 2 26 1 DPC H5 19437 2 27 1 DPC H6 19437 2 28 1 DPC H811 19437 2 29 1 DPC H812 19437 2 30 1 DPC H821 19437 2 31 1 DPC H822 19437 2 32 1 DPC H91 19437 2 33 1 DPC H911 19437 2 34 1 DPC H912 19437 2 35 1 DPC H92 19437 2 36 1 DPC H921 19437 2 37 1 DPC H922 19437 2 38 1 DPC H923 19437 2 39 1 DPC HD1 19437 2 40 1 DPC HD2 19437 2 41 1 DPC HE1 19437 2 42 1 DPC HE2 19437 2 43 1 DPC HN5 19437 2 44 1 DPC HNE1 19437 2 45 1 DPC HNE2 19437 2 46 1 DPC HO1 19437 2 47 1 DPC HZ 19437 2 48 1 DPC N5 19437 2 49 1 DPC N8 19437 2 50 1 DPC NE 19437 2 51 1 DPC O10 19437 2 52 1 DPC O1A 19437 2 53 1 DPC O1B 19437 2 54 1 DPC O6 19437 2 55 1 DPC O7 19437 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19437 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NPgamma . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19437 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 19437 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NPgamma . 'chemical synthesis' . . . . . . . . . . . . . . . 'Custom Synthesis of peptide with >99% Purity' 19437 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPC _Chem_comp.Entry_ID 19437 _Chem_comp.ID DPC _Chem_comp.Provenance PDB _Chem_comp.Name '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DPC _Chem_comp.PDB_code DPC _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 . _Chem_comp.Three_letter_code DPC _Chem_comp.Number_atoms_all 55 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H27 N3 O5' _Chem_comp.Formula_weight 389.445 _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 1A4Q _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 CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 19437 DPC CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 19437 DPC CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19437 DPC CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O SMILES CACTVS 3.341 19437 DPC ; InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1 ; InChI InChI 1.03 19437 DPC O=C(O)C=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2 SMILES ACDLabs 10.04 19437 DPC ZNRGSYNQOLEMKF-CGTJXYLNSA-N InChIKey InChI 1.03 19437 DPC 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 ; (2R,3R,4S)-3-(acetylamino)-4-amino-2-[(2-phenylethyl)(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 19437 DPC '(4S,5R,6R)-5-acetamido-4-amino-6-(phenethyl-propyl-carbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19437 DPC 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 . . . . 29.423 . 39.972 . -31.158 . -2.878 -0.635 -3.763 1 . 19437 DPC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 29.279 . 40.090 . -32.373 . -3.074 -0.458 -4.949 2 . 19437 DPC O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 28.924 . 40.795 . -30.398 . -3.896 -1.002 -2.959 3 . 19437 DPC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 30.127 . 38.776 . -30.683 . -1.528 -0.447 -3.204 4 . 19437 DPC C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 30.009 . 38.338 . -29.415 . -0.580 -0.088 -4.048 5 . 19437 DPC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 30.731 . 37.128 . -28.931 . 0.840 0.154 -3.607 6 . 19437 DPC C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 31.773 . 36.642 . -29.922 . 0.993 -0.372 -2.173 7 . 19437 DPC N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 32.063 . 35.222 . -29.656 . 2.191 0.202 -1.556 8 . 19437 DPC C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 33.274 . 34.722 . -29.440 . 3.386 -0.400 -1.713 9 . 19437 DPC O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 34.302 . 35.390 . -29.462 . 3.481 -1.382 -2.419 10 . 19437 DPC C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 33.256 . 33.233 . -29.176 . 4.603 0.144 -1.012 11 . 19437 DPC C6 C6 C6 C6 . C . . R 0 . . . 1 no no . . . . 31.228 . 36.810 . -31.350 . -0.256 0.053 -1.392 12 . 19437 DPC O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 30.857 . 38.140 . -31.578 . -1.384 -0.660 -1.884 13 . 19437 DPC C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 32.381 . 36.548 . -32.344 . -0.065 -0.254 0.070 14 . 19437 DPC O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 33.338 . 37.308 . -32.422 . 0.246 -1.373 0.419 15 . 19437 DPC N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 32.320 . 35.444 . -33.091 . -0.240 0.714 0.991 16 . 19437 DPC C81 C81 C81 C81 . C . . N 0 . . . 1 no no . . . . 33.492 . 35.204 . -33.964 . 0.130 0.472 2.388 17 . 19437 DPC C82 C82 C82 C82 . C . . N 0 . . . 1 no no . . . . 34.711 . 34.672 . -33.192 . -1.069 -0.106 3.141 18 . 19437 DPC CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 35.897 . 34.564 . -34.116 . -0.687 -0.354 4.578 19 . 19437 DPC CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 36.682 . 35.700 . -34.379 . -0.867 0.638 5.522 20 . 19437 DPC CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.199 . 33.335 . -34.742 . -0.163 -1.578 4.952 21 . 19437 DPC CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 37.748 . 35.606 . -35.282 . -0.517 0.410 6.840 22 . 19437 DPC CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.260 . 33.246 . -35.647 . 0.190 -1.804 6.269 23 . 19437 DPC CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.033 . 34.378 . -35.921 . 0.011 -0.811 7.213 24 . 19437 DPC C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 31.171 . 34.512 . -33.116 . -0.801 2.008 0.596 25 . 19437 DPC C91 C91 C91 C91 . C . . N 0 . . . 1 no no . . . . 30.047 . 35.072 . -33.974 . 0.307 2.889 0.016 26 . 19437 DPC C92 C92 C92 C92 . C . . N 0 . . . 1 no no . . . . 30.556 . 35.451 . -35.380 . -0.238 4.295 -0.238 27 . 19437 DPC NE NE NE NE . N . . N 0 . . . 1 no no . . . . 31.355 . 37.376 . -27.639 . 1.765 -0.557 -4.500 28 . 19437 DPC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 29.035 . 40.703 . -29.459 . -4.782 -1.125 -3.326 29 . 19437 DPC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 29.339 . 38.953 . -28.790 . -0.830 0.035 -5.091 30 . 19437 DPC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 29.966 . 36.324 . -28.821 . 1.055 1.222 -3.630 31 . 19437 DPC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 32.710 . 37.235 . -29.816 . 1.068 -1.460 -2.184 32 . 19437 DPC HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 no no . . . . 31.341 . 34.501 . -29.616 . 2.124 1.017 -1.034 33 . 19437 DPC H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 34.272 . 32.813 . -28.994 . 5.484 -0.414 -1.326 34 . 19437 DPC H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 32.566 . 32.985 . -28.335 . 4.729 1.196 -1.268 35 . 19437 DPC H113 H113 H113 3H11 . H . . N 0 . . . 0 no no . . . . 32.740 . 32.687 . -30.000 . 4.476 0.046 0.065 36 . 19437 DPC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 30.364 . 36.116 . -31.476 . -0.418 1.124 -1.520 37 . 19437 DPC H811 H811 H811 1H81 . H . . N 0 . . . 0 no no . . . . 33.228 . 34.526 . -34.809 . 0.959 -0.234 2.426 38 . 19437 DPC H812 H812 H812 2H81 . H . . N 0 . . . 0 no no . . . . 33.754 . 36.121 . -34.541 . 0.432 1.411 2.851 39 . 19437 DPC H821 H821 H821 1H82 . H . . N 0 . . . 0 no no . . . . 34.937 . 35.288 . -32.291 . -1.897 0.601 3.102 40 . 19437 DPC H822 H822 H822 2H82 . H . . N 0 . . . 0 no no . . . . 34.492 . 33.707 . -32.677 . -1.370 -1.045 2.677 41 . 19437 DPC HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 36.462 . 36.659 . -33.880 . -1.280 1.592 5.231 42 . 19437 DPC HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 35.600 . 32.435 . -34.521 . -0.024 -2.354 4.214 43 . 19437 DPC HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 38.362 . 36.498 . -35.489 . -0.656 1.186 7.578 44 . 19437 DPC HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.486 . 32.286 . -36.142 . 0.603 -2.758 6.560 45 . 19437 DPC HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 38.866 . 34.302 . -36.639 . 0.285 -0.989 8.243 46 . 19437 DPC H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 31.473 . 33.490 . -33.445 . -1.235 2.497 1.468 47 . 19437 DPC H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 30.820 . 34.259 . -32.088 . -1.573 1.854 -0.156 48 . 19437 DPC H911 H911 H911 1H91 . H . . N 0 . . . 0 no no . . . . 29.182 . 34.370 . -34.026 . 0.659 2.460 -0.921 49 . 19437 DPC H912 H912 H912 2H91 . H . . N 0 . . . 0 no no . . . . 29.539 . 35.931 . -33.476 . 1.135 2.944 0.724 50 . 19437 DPC H921 H921 H921 1H92 . H . . N 0 . . . 0 no no . . . . 29.732 . 35.861 . -36.009 . 0.571 4.945 -0.568 51 . 19437 DPC H922 H922 H922 2H92 . H . . N 0 . . . 0 no no . . . . 31.420 . 36.152 . -35.327 . -1.006 4.251 -1.011 52 . 19437 DPC H923 H923 H923 3H92 . H . . N 0 . . . 0 no no . . . . 31.063 . 34.592 . -35.878 . -0.670 4.689 0.680 53 . 19437 DPC HNE1 HNE1 HNE1 1HNE . H . . N 0 . . . 0 no no . . . . 31.849 . 36.547 . -27.307 . 1.612 -0.191 -5.427 54 . 19437 DPC HNE2 HNE2 HNE2 2HNE . H . . N 0 . . . 0 no no . . . . 30.679 . 37.710 . -26.952 . 2.698 -0.282 -4.230 55 . 19437 DPC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1A no N 1 . 19437 DPC 2 . SING C1 O1B no N 2 . 19437 DPC 3 . SING C1 C2 no N 3 . 19437 DPC 4 . SING O1B HO1 no N 4 . 19437 DPC 5 . DOUB C2 C3 no N 5 . 19437 DPC 6 . SING C2 O6 no N 6 . 19437 DPC 7 . SING C3 C4 no N 7 . 19437 DPC 8 . SING C3 H3 no N 8 . 19437 DPC 9 . SING C4 C5 no N 9 . 19437 DPC 10 . SING C4 NE no N 10 . 19437 DPC 11 . SING C4 H4 no N 11 . 19437 DPC 12 . SING C5 N5 no N 12 . 19437 DPC 13 . SING C5 C6 no N 13 . 19437 DPC 14 . SING C5 H5 no N 14 . 19437 DPC 15 . SING N5 C10 no N 15 . 19437 DPC 16 . SING N5 HN5 no N 16 . 19437 DPC 17 . DOUB C10 O10 no N 17 . 19437 DPC 18 . SING C10 C11 no N 18 . 19437 DPC 19 . SING C11 H111 no N 19 . 19437 DPC 20 . SING C11 H112 no N 20 . 19437 DPC 21 . SING C11 H113 no N 21 . 19437 DPC 22 . SING C6 O6 no N 22 . 19437 DPC 23 . SING C6 C7 no N 23 . 19437 DPC 24 . SING C6 H6 no N 24 . 19437 DPC 25 . DOUB C7 O7 no N 25 . 19437 DPC 26 . SING C7 N8 no N 26 . 19437 DPC 27 . SING N8 C81 no N 27 . 19437 DPC 28 . SING N8 C9 no N 28 . 19437 DPC 29 . SING C81 C82 no N 29 . 19437 DPC 30 . SING C81 H811 no N 30 . 19437 DPC 31 . SING C81 H812 no N 31 . 19437 DPC 32 . SING C82 CG no N 32 . 19437 DPC 33 . SING C82 H821 no N 33 . 19437 DPC 34 . SING C82 H822 no N 34 . 19437 DPC 35 . DOUB CG CD1 yes N 35 . 19437 DPC 36 . SING CG CD2 yes N 36 . 19437 DPC 37 . SING CD1 CE1 yes N 37 . 19437 DPC 38 . SING CD1 HD1 no N 38 . 19437 DPC 39 . DOUB CD2 CE2 yes N 39 . 19437 DPC 40 . SING CD2 HD2 no N 40 . 19437 DPC 41 . DOUB CE1 CZ yes N 41 . 19437 DPC 42 . SING CE1 HE1 no N 42 . 19437 DPC 43 . SING CE2 CZ yes N 43 . 19437 DPC 44 . SING CE2 HE2 no N 44 . 19437 DPC 45 . SING CZ HZ no N 45 . 19437 DPC 46 . SING C9 C91 no N 46 . 19437 DPC 47 . SING C9 H91 no N 47 . 19437 DPC 48 . SING C9 H92 no N 48 . 19437 DPC 49 . SING C91 C92 no N 49 . 19437 DPC 50 . SING C91 H911 no N 50 . 19437 DPC 51 . SING C91 H912 no N 51 . 19437 DPC 52 . SING C92 H921 no N 52 . 19437 DPC 53 . SING C92 H922 no N 53 . 19437 DPC 54 . SING C92 H923 no N 54 . 19437 DPC 55 . SING NE HNE1 no N 55 . 19437 DPC 56 . SING NE HNE2 no N 56 . 19437 DPC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19437 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The NMR samples were prepared by dissolving 4 mg of NPg in approximately 0.5ml of water (90% H2O, 10% D2O, pH 2.4). 50 mg of perdeuterated DPC was added yielding in solution a lipid concentration of 250 mM. ; _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 entity 'natural abundance' . . 1 $NPgamma . . 4 . . mg . . . . 19437 1 2 DPC '[U-100% 2H]' . . . . . . 250 . . mM . . . . 19437 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19437 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19437 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 19437 _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 pH 2.4 . pH 19437 1 pressure 1 . atm 19437 1 temperature 305 . K 19437 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19437 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19437 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19437 1 processing 19437 1 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 19437 _Software.ID 2 _Software.Name DIANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 19437 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19437 2 'structure solution' 19437 2 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 19437 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19437 _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 Bruker DRX . 500 . . . 19437 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 19437 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19437 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19437 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19437 1 stop_ 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 19437 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.61 internal direct 1 . . . . . 19437 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 19437 _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' . . . 19437 1 2 '2D 1H-1H NOESY' . . . 19437 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 ASP HA H 1 4.27 . . 1 . . . A 1 ASP HA . 19437 1 2 . 1 1 1 1 ASP HB2 H 1 2.88 . . . . . . A 1 ASP HB2 . 19437 1 3 . 1 1 2 2 ALA H H 1 8.69 . . 1 . . . A 2 ALA H . 19437 1 4 . 1 1 2 2 ALA HA H 1 4.37 . . 1 . . . A 2 ALA HA . 19437 1 5 . 1 1 2 2 ALA HB1 H 1 1.40 . . 1 . . . A 2 ALA HB1 . 19437 1 6 . 1 1 2 2 ALA HB2 H 1 1.40 . . 1 . . . A 2 ALA HB2 . 19437 1 7 . 1 1 2 2 ALA HB3 H 1 1.40 . . 1 . . . A 2 ALA HB3 . 19437 1 8 . 1 1 3 3 GLY H H 1 8.34 . . 1 . . . A 3 GLY H . 19437 1 9 . 1 1 3 3 GLY HA2 H 1 3.90 . . . . . . A 3 GLY HA2 . 19437 1 10 . 1 1 4 4 HIS H H 1 8.34 . . 1 . . . A 4 HIS H . 19437 1 11 . 1 1 4 4 HIS HA H 1 4.75 . . 1 . . . A 4 HIS HA . 19437 1 12 . 1 1 4 4 HIS HB2 H 1 3.36 . . . . . . A 4 HIS HB2 . 19437 1 13 . 1 1 4 4 HIS HB3 H 1 3.18 . . . . . . A 4 HIS HB3 . 19437 1 14 . 1 1 4 4 HIS HE1 H 1 7.30 . . 1 . . . A 4 HIS HE1 . 19437 1 15 . 1 1 5 5 GLY H H 1 8.52 . . 1 . . . A 5 GLY H . 19437 1 16 . 1 1 5 5 GLY HA2 H 1 3.96 . . . . . . A 5 GLY HA2 . 19437 1 17 . 1 1 6 6 GLN H H 1 8.28 . . 1 . . . A 6 GLN H . 19437 1 18 . 1 1 6 6 GLN HA H 1 4.37 . . 1 . . . A 6 GLN HA . 19437 1 19 . 1 1 6 6 GLN HB2 H 1 1.96 . . . . . . A 6 GLN HB2 . 19437 1 20 . 1 1 6 6 GLN HB3 H 1 2.07 . . . . . . A 6 GLN HB3 . 19437 1 21 . 1 1 6 6 GLN HG2 H 1 2.35 . . . . . . A 6 GLN HG2 . 19437 1 22 . 1 1 6 6 GLN HE22 H 1 6.83 . . . . . . A 6 GLN HE22 . 19437 1 23 . 1 1 7 7 ILE H H 1 8.23 . . 1 . . . A 7 ILE H . 19437 1 24 . 1 1 7 7 ILE HA H 1 4.17 . . 1 . . . A 7 ILE HA . 19437 1 25 . 1 1 7 7 ILE HB H 1 1.85 . . 1 . . . A 7 ILE HB . 19437 1 26 . 1 1 7 7 ILE HG12 H 1 1.43 . . . . . . A 7 ILE HG12 . 19437 1 27 . 1 1 7 7 ILE HG13 H 1 1.19 . . . . . . A 7 ILE HG13 . 19437 1 28 . 1 1 7 7 ILE HD11 H 1 0.84 . . 1 . . . A 7 ILE HD11 . 19437 1 29 . 1 1 7 7 ILE HD12 H 1 0.84 . . 1 . . . A 7 ILE HD12 . 19437 1 30 . 1 1 7 7 ILE HD13 H 1 0.84 . . 1 . . . A 7 ILE HD13 . 19437 1 31 . 1 1 8 8 SER H H 1 8.30 . . 1 . . . A 8 SER H . 19437 1 32 . 1 1 8 8 SER HA H 1 4.41 . . 1 . . . A 8 SER HA . 19437 1 33 . 1 1 8 8 SER HB2 H 1 3.81 . . . . . . A 8 SER HB2 . 19437 1 34 . 1 1 9 9 HIS H H 1 8.55 . . 1 . . . A 9 HIS H . 19437 1 35 . 1 1 9 9 HIS HA H 1 4.74 . . 1 . . . A 9 HIS HA . 19437 1 36 . 1 1 9 9 HIS HB2 H 1 3.31 . . . . . . A 9 HIS HB2 . 19437 1 37 . 1 1 9 9 HIS HB3 H 1 3.15 . . . . . . A 9 HIS HB3 . 19437 1 38 . 1 1 9 9 HIS HE1 H 1 7.27 . . 1 . . . A 9 HIS HE1 . 19437 1 39 . 1 1 10 10 LYS H H 1 8.26 . . 1 . . . A 10 LYS H . 19437 1 40 . 1 1 10 10 LYS HA H 1 4.28 . . 1 . . . A 10 LYS HA . 19437 1 41 . 1 1 10 10 LYS HB2 H 1 1.76 . . . . . . A 10 LYS HB2 . 19437 1 42 . 1 1 10 10 LYS HG2 H 1 1.39 . . . . . . A 10 LYS HG2 . 19437 1 43 . 1 1 10 10 LYS HD2 H 1 1.68 . . . . . . A 10 LYS HD2 . 19437 1 44 . 1 1 10 10 LYS HE2 H 1 2.98 . . . . . . A 10 LYS HE2 . 19437 1 45 . 1 1 10 10 LYS HZ1 H 1 7.59 . . 1 . . . A 10 LYS HZ1 . 19437 1 46 . 1 1 10 10 LYS HZ2 H 1 7.59 . . 1 . . . A 10 LYS QZ . 19437 1 47 . 1 1 10 10 LYS HZ3 H 1 7.59 . . 1 . . . A 10 LYS HZ3 . 19437 1 48 . 1 1 11 11 ARG H H 1 8.37 . . 1 . . . A 11 ARG H . 19437 1 49 . 1 1 11 11 ARG HA H 1 4.30 . . 1 . . . A 11 ARG HA . 19437 1 50 . 1 1 11 11 ARG HB2 H 1 1.76 . . . . . . A 11 ARG HB2 . 19437 1 51 . 1 1 11 11 ARG HG2 H 1 1.63 . . . . . . A 11 ARG HG2 . 19437 1 52 . 1 1 11 11 ARG HD2 H 1 3.18 . . . . . . A 11 ARG HD2 . 19437 1 53 . 1 1 11 11 ARG HE H 1 7.29 . . 1 . . . A 11 ARG HE . 19437 1 54 . 1 1 12 12 HIS H H 1 8.57 . . 1 . . . A 12 HIS H . 19437 1 55 . 1 1 12 12 HIS HA H 1 4.75 . . 1 . . . A 12 HIS HA . 19437 1 56 . 1 1 12 12 HIS HB2 H 1 3.30 . . . . . . A 12 HIS HB2 . 19437 1 57 . 1 1 12 12 HIS HB3 H 1 3.18 . . . . . . A 12 HIS HB3 . 19437 1 58 . 1 1 12 12 HIS HD1 H 1 7.30 . . 1 . . . A 12 HIS HD1 . 19437 1 59 . 1 1 13 13 LYS H H 1 8.65 . . 1 . . . A 13 LYS H . 19437 1 60 . 1 1 13 13 LYS HA H 1 4.34 . . 1 . . . A 13 LYS HA . 19437 1 61 . 1 1 13 13 LYS HB2 H 1 1.81 . . . . . . A 13 LYS HB2 . 19437 1 62 . 1 1 13 13 LYS HG2 H 1 1.46 . . . . . . A 13 LYS HG2 . 19437 1 63 . 1 1 13 13 LYS HD2 H 1 1.69 . . . . . . A 13 LYS HD2 . 19437 1 64 . 1 1 13 13 LYS HE2 H 1 2.99 . . . . . . A 13 LYS HE2 . 19437 1 65 . 1 1 13 13 LYS HZ1 H 1 7.62 . . 1 . . . A 13 LYS HZ1 . 19437 1 66 . 1 1 13 13 LYS HZ2 H 1 7.62 . . 1 . . . A 13 LYS QZ . 19437 1 67 . 1 1 13 13 LYS HZ3 H 1 7.62 . . 1 . . . A 13 LYS HZ3 . 19437 1 68 . 1 1 14 14 THR H H 1 8.19 . . 1 . . . A 14 THR H . 19437 1 69 . 1 1 14 14 THR HA H 1 4.30 . . 1 . . . A 14 THR HA . 19437 1 70 . 1 1 14 14 THR HB H 1 4.22 . . 1 . . . A 14 THR HB . 19437 1 71 . 1 1 14 14 THR HG21 H 1 1.21 . . 1 . . . A 14 THR HG21 . 19437 1 72 . 1 1 14 14 THR HG22 H 1 1.21 . . 1 . . . A 14 THR HG22 . 19437 1 73 . 1 1 14 14 THR HG23 H 1 1.21 . . 1 . . . A 14 THR HG23 . 19437 1 74 . 1 1 15 15 ASP H H 1 8.37 . . 1 . . . A 15 ASP H . 19437 1 75 . 1 1 15 15 ASP HA H 1 4.66 . . 1 . . . A 15 ASP HA . 19437 1 76 . 1 1 15 15 ASP HB2 H 1 2.80 . . . . . . A 15 ASP HB2 . 19437 1 77 . 1 1 16 16 SER H H 1 8.09 . . 1 . . . A 16 SER H . 19437 1 78 . 1 1 16 16 SER HA H 1 4.43 . . 1 . . . A 16 SER HA . 19437 1 79 . 1 1 16 16 SER HB2 H 1 3.86 . . . . . . A 16 SER HB2 . 19437 1 80 . 1 1 16 16 SER HB3 H 1 3.77 . . . . . . A 16 SER HB3 . 19437 1 81 . 1 1 17 17 PHE H H 1 8.52 . . 1 . . . A 17 PHE H . 19437 1 82 . 1 1 17 17 PHE HA H 1 4.45 . . 1 . . . A 17 PHE HA . 19437 1 83 . 1 1 17 17 PHE HB2 H 1 3.15 . . . . . . A 17 PHE HB2 . 19437 1 84 . 1 1 17 17 PHE HZ H 1 7.21 . . 1 . . . A 17 PHE HZ . 19437 1 85 . 1 1 18 18 VAL H H 1 7.93 . . 1 . . . A 18 VAL H . 19437 1 86 . 1 1 18 18 VAL HA H 1 3.85 . . 1 . . . A 18 VAL HA . 19437 1 87 . 1 1 18 18 VAL HB H 1 2.10 . . 1 . . . A 18 VAL HB . 19437 1 88 . 1 1 18 18 VAL HG11 H 1 0.98 . . . . . . A 18 VAL HG11 . 19437 1 89 . 1 1 18 18 VAL HG12 H 1 0.98 . . . . . . A 18 VAL HG12 . 19437 1 90 . 1 1 18 18 VAL HG13 H 1 0.98 . . . . . . A 18 VAL HG13 . 19437 1 91 . 1 1 19 19 GLY H H 1 8.22 . . 1 . . . A 19 GLY H . 19437 1 92 . 1 1 19 19 GLY HA2 H 1 3.92 . . . . . . A 19 GLY HA2 . 19437 1 93 . 1 1 20 20 LEU H H 1 7.85 . . 1 . . . A 20 LEU H . 19437 1 94 . 1 1 20 20 LEU HA H 1 4.22 . . 1 . . . A 20 LEU HA . 19437 1 95 . 1 1 20 20 LEU HB2 H 1 1.81 . . . . . . A 20 LEU HB2 . 19437 1 96 . 1 1 20 20 LEU HB3 H 1 1.60 . . . . . . A 20 LEU HB3 . 19437 1 97 . 1 1 20 20 LEU HD11 H 1 0.90 . . . . . . A 20 LEU HD11 . 19437 1 98 . 1 1 20 20 LEU HD12 H 1 0.90 . . . . . . A 20 LEU HD12 . 19437 1 99 . 1 1 20 20 LEU HD13 H 1 0.90 . . . . . . A 20 LEU HD13 . 19437 1 100 . 1 1 21 21 MET H H 1 7.84 . . 1 . . . A 21 MET H . 19437 1 101 . 1 1 21 21 MET HA H 1 4.36 . . 1 . . . A 21 MET HA . 19437 1 102 . 1 1 21 21 MET HB2 H 1 2.05 . . . . . . A 21 MET HB2 . 19437 1 103 . 1 1 21 21 MET HB3 H 1 2.11 . . . . . . A 21 MET HB3 . 19437 1 104 . 1 1 21 21 MET HG2 H 1 2.57 . . . . . . A 21 MET HG2 . 19437 1 105 . 1 1 21 21 MET HG3 H 1 2.46 . . . . . . A 21 MET HG3 . 19437 1 stop_ save_