data_15122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15122 _Entry.Title ; Structure and dynamics of surfactin studied by NMR in micellar media ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-31 _Entry.Accession_date 2007-01-31 _Entry.Last_release_date 2007-03-06 _Entry.Original_release_date 2007-03-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'surfactin in SDS micellar aqueous solution' _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 P. Tsan P. . . 15122 2 L. Volpon L. . . 15122 3 J. Lancelin J. M. . 15122 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID biosurfactant biosurfactant 15122 'cyclic lipopeptide' 'cyclic lipopeptide' 15122 'SDS micelles' 'SDS micelles' 15122 surfactin surfactin 15122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 7 15122 '1H chemical shifts' 69 15122 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 . . 2007-03-06 2007-01-31 original author . 15122 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17256853 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of surfactin studied by NMR in micellar media' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemistry Society' _Citation.Journal_volume 129 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 1968 _Citation.Page_last 1977 _Citation.Year 2007 _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 P. Tsan P. . . 15122 1 2 L. Volpon L. . . 15122 1 3 F. Besson F. . . 15122 1 4 J. Lancelin J. M. . 15122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15122 _Assembly.ID 1 _Assembly.Name surfactin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 surfactin 1 $surfactin A . yes native no no . . . 15122 1 2 (R)-3-HYDROXYTETRADECANAL 2 $entity_BFC A . no native no no . . . 15122 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 2NPV . . 'solution NMR' . . . 15122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_surfactin _Entity.Sf_category entity _Entity.Sf_framecode surfactin _Entity.Entry_ID 15122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ELLVDLL _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 ELXVDXL _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residues with LLDLLDL configuration' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method nat _Entity.Parent_entity_ID . _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 ; This biosurfactant is a cyclic lipopeptide with seven amino-acids (Glu-Leu-Leu-Val-Asp-Leu-Leu) of configuration LLDLLDL and one beta-amino fatty acid. ; _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 2 GLU . 15122 1 2 3 LEU . 15122 1 3 4 DLE . 15122 1 4 5 VAL . 15122 1 5 6 ASP . 15122 1 6 7 DLE . 15122 1 7 8 LEU . 15122 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 . GLU 1 1 15122 1 . LEU 2 2 15122 1 . DLE 3 3 15122 1 . VAL 4 4 15122 1 . ASP 5 5 15122 1 . DLE 6 6 15122 1 . LEU 7 7 15122 1 stop_ save_ save_entity_BFC _Entity.Sf_category entity _Entity.Sf_framecode entity_BFC _Entity.Entry_ID 15122 _Entity.ID 2 _Entity.BMRB_code BFC _Entity.Name (R)-3-HYDROXYTETRADECANAL _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 BFC _Entity.Nonpolymer_comp_label $chem_comp_BFC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 228.371 _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 (R)-3-HYDROXYTETRADECANAL BMRB 15122 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (R)-3-HYDROXYTETRADECANAL BMRB 15122 2 BFC 'Three letter code' 15122 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 BFC $chem_comp_BFC 15122 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 BFC C 15122 2 2 1 BFC CA 15122 2 3 1 BFC CB 15122 2 4 1 BFC CC 15122 2 5 1 BFC CD 15122 2 6 1 BFC CE 15122 2 7 1 BFC CF 15122 2 8 1 BFC CG 15122 2 9 1 BFC CH 15122 2 10 1 BFC CI 15122 2 11 1 BFC CJ 15122 2 12 1 BFC CK 15122 2 13 1 BFC CL 15122 2 14 1 BFC CM 15122 2 15 1 BFC H 15122 2 16 1 BFC HA1 15122 2 17 1 BFC HA2 15122 2 18 1 BFC HB 15122 2 19 1 BFC HC1 15122 2 20 1 BFC HC2 15122 2 21 1 BFC HD1 15122 2 22 1 BFC HD2 15122 2 23 1 BFC HE1 15122 2 24 1 BFC HE2 15122 2 25 1 BFC HF1 15122 2 26 1 BFC HF2 15122 2 27 1 BFC HG1 15122 2 28 1 BFC HG2 15122 2 29 1 BFC HH1 15122 2 30 1 BFC HH2 15122 2 31 1 BFC HI1 15122 2 32 1 BFC HI2 15122 2 33 1 BFC HJ1 15122 2 34 1 BFC HJ2 15122 2 35 1 BFC HK1 15122 2 36 1 BFC HK2 15122 2 37 1 BFC HL1 15122 2 38 1 BFC HL2 15122 2 39 1 BFC HM1 15122 2 40 1 BFC HM2 15122 2 41 1 BFC HM3 15122 2 42 1 BFC HOB 15122 2 43 1 BFC O 15122 2 44 1 BFC OB 15122 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 15122 _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 $surfactin . . organism . 'Bacillus subtilis' bacteria . . . . . . . . . . . . . . . . . . . . . . . . ; This peptide that contained amino acids with configuration d was purified from bacteria. For such peptides, the bacteria are using multienzymatic systems that racemize amino acid and catalyze the formation of peptidic bond, as for the synthesis of peptidoglycans for example. ; . . 15122 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 15122 _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 $surfactin . 'purified from the natural source' 'bacillus subtilis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15122 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BFC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BFC _Chem_comp.Entry_ID 15122 _Chem_comp.ID BFC _Chem_comp.Provenance PDB _Chem_comp.Name (R)-3-HYDROXYTETRADECANAL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BFC _Chem_comp.PDB_code BFC _Chem_comp.Ambiguous_flag . _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 BFC _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13-14,16H,2-12H2,1H3/t14-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.371 _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 2NPV _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 CCCCCCCCCCCC(CC=O)O SMILES 'OpenEye OEToolkits' 1.5.0 15122 BFC CCCCCCCCCCC[C@H](CC=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15122 BFC CCCCCCCCCCC[C@@H](O)CC=O SMILES_CANONICAL CACTVS 3.341 15122 BFC CCCCCCCCCCC[CH](O)CC=O SMILES CACTVS 3.341 15122 BFC InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13-14,16H,2-12H2,1H3/t14-/m1/s1 InChI InChI 1.03 15122 BFC O=CCC(O)CCCCCCCCCCC SMILES ACDLabs 10.04 15122 BFC PCOHAOZBEIUVSX-CQSZACIVSA-N InChIKey InChI 1.03 15122 BFC 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 (3R)-3-hydroxytetradecanal 'SYSTEMATIC NAME' ACDLabs 10.04 15122 BFC (3R)-3-hydroxytetradecanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15122 BFC 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.446 . -0.085 . 2.419 . -12.081 6.520 -7.117 1 . 15122 BFC O O O O . O . . N 0 . . . 1 no no . . . . 0.234 . -0.665 . 3.482 . -13.204 6.026 -7.153 2 . 15122 BFC CA CA CA CA . C . . N 0 . . . 1 no no . . . . 1.485 . -0.637 . 1.467 . -11.051 6.160 -6.077 3 . 15122 BFC CB CB CB CB . C . . R 0 . . . 1 no no . . . . 1.895 . 0.310 . 0.300 . -9.807 5.563 -6.735 4 . 15122 BFC OB OB OB OB . O . . N 0 . . . 1 no no . . . . 0.871 . 0.428 . -0.648 . -10.184 4.403 -7.477 5 . 15122 BFC CC CC CC CC . C . . N 0 . . . 1 no no . . . . 3.158 . -0.281 . -0.373 . -8.777 5.147 -5.676 6 . 15122 BFC CD CD CD CD . C . . N 0 . . . 1 no no . . . . 3.913 . 0.725 . -1.260 . -7.508 4.561 -6.306 7 . 15122 BFC CE CE CE CE . C . . N 0 . . . 1 no no . . . . 4.740 . 1.741 . -0.452 . -6.451 4.154 -5.275 8 . 15122 BFC CF CF CF CF . C . . N 0 . . . 1 no no . . . . 5.487 . 2.778 . -1.309 . -5.165 3.543 -5.842 9 . 15122 BFC CG CG CG CG . C . . N 0 . . . 1 no no . . . . 4.591 . 3.814 . -2.015 . -4.171 3.104 -4.764 10 . 15122 BFC CH CH CH CH . C . . N 0 . . . 1 no no . . . . 3.801 . 4.715 . -1.053 . -2.906 2.511 -5.390 11 . 15122 BFC CI CI CI CI . C . . N 0 . . . 1 no no . . . . 2.988 . 5.801 . -1.771 . -1.888 2.021 -4.357 12 . 15122 BFC CJ CJ CJ CJ . C . . N 0 . . . 1 no no . . . . 2.160 . 6.653 . -0.799 . -0.634 1.404 -4.982 13 . 15122 BFC CK CK CK CK . C . . N 0 . . . 1 no no . . . . 1.328 . 7.736 . -1.500 . 0.379 0.999 -3.909 14 . 15122 BFC CL CL CL CL . C . . N 0 . . . 1 no no . . . . 0.560 . 8.633 . -0.516 . 1.647 0.417 -4.533 15 . 15122 BFC CM CM CM CM . C . . N 0 . . . 1 no no . . . . -0.302 . 9.699 . -1.195 . 2.669 0.044 -3.472 16 . 15122 BFC H H H H . H . . N 0 . . . 1 no no . . . . -0.104 . 0.810 . 2.167 . -11.785 7.300 -7.839 17 . 15122 BFC HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . 1.071 . -1.553 . 1.020 . -10.807 7.085 -5.543 18 . 15122 BFC HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . 2.394 . -0.796 . 2.065 . -11.503 5.453 -5.373 19 . 15122 BFC HB HB HB HB . H . . N 0 . . . 1 no no . . . . 2.093 . 1.314 . 0.702 . -9.353 6.276 -7.433 20 . 15122 BFC HOB HOB HOB HOB . H . . N 0 . . . 1 no no . . . . 0.031 . 0.455 . -0.206 . -11.133 4.279 -7.328 21 . 15122 BFC HC1 HC1 HC1 1HC . H . . N 0 . . . 1 no no . . . . 2.845 . -1.126 . -1.004 . -9.227 4.398 -5.015 22 . 15122 BFC HC2 HC2 HC2 2HC . H . . N 0 . . . 1 no no . . . . 3.844 . -0.582 . 0.432 . -8.510 6.016 -5.063 23 . 15122 BFC HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 3.175 . 1.279 . -1.858 . -7.060 5.311 -6.970 24 . 15122 BFC HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.614 . 0.152 . -1.885 . -7.760 3.703 -6.939 25 . 15122 BFC HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 5.488 . 1.181 . 0.129 . -6.190 5.038 -4.679 26 . 15122 BFC HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 4.030 . 2.301 . 0.174 . -6.896 3.434 -4.576 27 . 15122 BFC HF1 HF1 HF1 1HF . H . . N 0 . . . 1 no no . . . . 6.039 . 2.231 . -2.087 . -5.444 2.672 -6.448 28 . 15122 BFC HF2 HF2 HF2 2HF . H . . N 0 . . . 1 no no . . . . 6.128 . 3.345 . -0.618 . -4.684 4.251 -6.527 29 . 15122 BFC HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 5.236 . 4.458 . -2.631 . -3.894 3.960 -4.139 30 . 15122 BFC HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 3.854 . 3.251 . -2.606 . -4.652 2.364 -4.114 31 . 15122 BFC HH1 HH1 HH1 1HH . H . . N 0 . . . 1 no no . . . . 3.104 . 4.083 . -0.484 . -2.422 3.275 -6.010 32 . 15122 BFC HH2 HH2 HH2 2HH . H . . N 0 . . . 1 no no . . . . 4.530 . 5.224 . -0.406 . -3.176 1.685 -6.059 33 . 15122 BFC HI1 HI1 HI1 1HI . H . . N 0 . . . 1 no no . . . . 3.685 . 6.462 . -2.307 . -2.363 1.293 -3.688 34 . 15122 BFC HI2 HI2 HI2 2HI . H . . N 0 . . . 1 no no . . . . 2.290 . 5.300 . -2.458 . -1.594 2.876 -3.735 35 . 15122 BFC HJ1 HJ1 HJ1 1HJ . H . . N 0 . . . 1 no no . . . . 1.472 . 5.987 . -0.258 . -0.904 0.521 -5.571 36 . 15122 BFC HJ2 HJ2 HJ2 2HJ . H . . N 0 . . . 1 no no . . . . 2.865 . 7.164 . -0.127 . -0.173 2.125 -5.668 37 . 15122 BFC HK1 HK1 HK1 1HK . H . . N 0 . . . 1 no no . . . . 2.009 . 8.370 . -2.086 . -0.074 0.258 -3.238 38 . 15122 BFC HK2 HK2 HK2 2HK . H . . N 0 . . . 1 no no . . . . 0.586 . 7.226 . -2.132 . 0.637 1.872 -3.298 39 . 15122 BFC HL1 HL1 HL1 1HL . H . . N 0 . . . 1 no no . . . . -0.102 . 7.992 . 0.085 . 1.398 -0.473 -5.122 40 . 15122 BFC HL2 HL2 HL2 2HL . H . . N 0 . . . 1 no no . . . . 1.310 . 9.163 . 0.090 . 2.092 1.146 -5.220 41 . 15122 BFC HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . -0.509 . 10.512 . -0.483 . 2.267 -0.710 -2.787 42 . 15122 BFC HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 0.234 . 10.103 . -2.067 . 3.568 -0.369 -3.940 43 . 15122 BFC HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . -1.251 . 9.249 . -1.523 . 2.964 0.920 -2.885 44 . 15122 BFC 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 C CA no N 1 . 15122 BFC 2 . DOUB C O no N 2 . 15122 BFC 3 . SING C H no N 3 . 15122 BFC 4 . SING CA CB no N 4 . 15122 BFC 5 . SING CA HA1 no N 5 . 15122 BFC 6 . SING CA HA2 no N 6 . 15122 BFC 7 . SING CB OB no N 7 . 15122 BFC 8 . SING CB CC no N 8 . 15122 BFC 9 . SING CB HB no N 9 . 15122 BFC 10 . SING OB HOB no N 10 . 15122 BFC 11 . SING CC CD no N 11 . 15122 BFC 12 . SING CC HC1 no N 12 . 15122 BFC 13 . SING CC HC2 no N 13 . 15122 BFC 14 . SING CD CE no N 14 . 15122 BFC 15 . SING CD HD1 no N 15 . 15122 BFC 16 . SING CD HD2 no N 16 . 15122 BFC 17 . SING CE CF no N 17 . 15122 BFC 18 . SING CE HE1 no N 18 . 15122 BFC 19 . SING CE HE2 no N 19 . 15122 BFC 20 . SING CF CG no N 20 . 15122 BFC 21 . SING CF HF1 no N 21 . 15122 BFC 22 . SING CF HF2 no N 22 . 15122 BFC 23 . SING CG CH no N 23 . 15122 BFC 24 . SING CG HG1 no N 24 . 15122 BFC 25 . SING CG HG2 no N 25 . 15122 BFC 26 . SING CH CI no N 26 . 15122 BFC 27 . SING CH HH1 no N 27 . 15122 BFC 28 . SING CH HH2 no N 28 . 15122 BFC 29 . SING CI CJ no N 29 . 15122 BFC 30 . SING CI HI1 no N 30 . 15122 BFC 31 . SING CI HI2 no N 31 . 15122 BFC 32 . SING CJ CK no N 32 . 15122 BFC 33 . SING CJ HJ1 no N 33 . 15122 BFC 34 . SING CJ HJ2 no N 34 . 15122 BFC 35 . SING CK CL no N 35 . 15122 BFC 36 . SING CK HK1 no N 36 . 15122 BFC 37 . SING CK HK2 no N 37 . 15122 BFC 38 . SING CL CM no N 38 . 15122 BFC 39 . SING CL HL1 no N 39 . 15122 BFC 40 . SING CL HL2 no N 40 . 15122 BFC 41 . SING CM HM1 no N 41 . 15122 BFC 42 . SING CM HM2 no N 42 . 15122 BFC 43 . SING CM HM3 no N 43 . 15122 BFC stop_ save_ save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 15122 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _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 L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 1GMK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15122 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15122 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15122 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 15122 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 15122 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 15122 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 15122 DLE 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)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15122 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 15122 DLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 15122 DLE CA CA CA CA . C . . R 0 . . . 1 no no . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 15122 DLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 15122 DLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 15122 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 15122 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 15122 DLE C C C C . C . . N 0 . . . 1 no no . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 15122 DLE O O O O . O . . N 0 . . . 1 no no . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 15122 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 15122 DLE H H H H . H . . N 0 . . . 1 no no . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 15122 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 15122 DLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 15122 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 15122 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 15122 DLE HG HG HG HG . H . . N 0 . . . 1 no no . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 15122 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 no no . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 15122 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 no no . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 15122 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 no no . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 15122 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 15122 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 15122 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 no no . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 15122 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 15122 DLE 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 . 15122 DLE 2 . SING N H no N 2 . 15122 DLE 3 . SING N H2 no N 3 . 15122 DLE 4 . SING CA CB no N 4 . 15122 DLE 5 . SING CA C no N 5 . 15122 DLE 6 . SING CA HA no N 6 . 15122 DLE 7 . SING CB CG no N 7 . 15122 DLE 8 . SING CB HB2 no N 8 . 15122 DLE 9 . SING CB HB3 no N 9 . 15122 DLE 10 . SING CG CD1 no N 10 . 15122 DLE 11 . SING CG CD2 no N 11 . 15122 DLE 12 . SING CG HG no N 12 . 15122 DLE 13 . SING CD1 HD11 no N 13 . 15122 DLE 14 . SING CD1 HD12 no N 14 . 15122 DLE 15 . SING CD1 HD13 no N 15 . 15122 DLE 16 . SING CD2 HD21 no N 16 . 15122 DLE 17 . SING CD2 HD22 no N 17 . 15122 DLE 18 . SING CD2 HD23 no N 18 . 15122 DLE 19 . DOUB C O no N 19 . 15122 DLE 20 . SING C OXT no N 20 . 15122 DLE 21 . SING OXT HXT no N 21 . 15122 DLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 15122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4mM surfactin in 90% H2O, 10% D2O (pH 5.1); 50mM SDS-d25' _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 surfactin [U-15N] . . 1 $surfactin . . 4 . . mM . . . . 15122 1 2 SDS '[U-99% 2H]' . . . . . . 50 . . mM . . . . 15122 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 15122 _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 5.1 . pH 15122 1 pressure 1 . atm 15122 1 temperature 298 . K 15122 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15122 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15122 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15122 1 stop_ save_ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 15122 _Software.ID 2 _Software.Name GIFA _Software.Version 4.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Marc-Andre Delsuc' . . 15122 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15122 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15122 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15122 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15122 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 15122 _Software.ID 4 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 15122 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15122 4 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 15122 _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_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 15122 _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 . . . 15122 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 15122 _Experiment_list.ID 1 _Experiment_list.Details 'This structure was determined using standard 2D homonuclear techniques' 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 DQF-COSY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15122 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15122 1 3 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15122 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15122 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 15122 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 15122 1 N 15 DSS 'methyl protons' . . . . ppm 0 . indirect 0.101329118 . . . . . . . . . 15122 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 15122 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 DQF-COSY . . . 15122 1 2 '2D TOCSY' . . . 15122 1 3 '2D NOESY' . . . 15122 1 4 '2D 1H-15N HSQC' . . . 15122 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 . 2 2 1 1 BFC H H 1 8.14 0.02 . 1 . . . . 1 BFC H . 15122 1 2 . 2 2 1 1 BFC HA1 H 1 2.32 0.02 . 2 . . . . 1 BFC HA1 . 15122 1 3 . 2 2 1 1 BFC HA2 H 1 2.81 0.02 . 2 . . . . 1 BFC HA2 . 15122 1 4 . 2 2 1 1 BFC HB H 1 5.05 0.02 . 1 . . . . 1 BFC HB . 15122 1 5 . 2 2 1 1 BFC HG1 H 1 1.62 0.02 . 2 . . . . 1 BFC HG1 . 15122 1 6 . 2 2 1 1 BFC HG2 H 1 1.85 0.02 . 2 . . . . 1 BFC HG2 . 15122 1 7 . 1 1 1 1 GLU H H 1 8.19 0.02 . 1 . . . . 2 GLU H . 15122 1 8 . 1 1 1 1 GLU HA H 1 4.29 0.02 . 1 . . . . 2 GLU HA . 15122 1 9 . 1 1 1 1 GLU HB2 H 1 1.76 0.02 . 2 . . . . 2 GLU HB1 . 15122 1 10 . 1 1 1 1 GLU HB3 H 1 1.85 0.02 . 2 . . . . 2 GLU HB2 . 15122 1 11 . 1 1 1 1 GLU HG2 H 1 2.08 0.02 . 2 . . . . 2 GLU HG1 . 15122 1 12 . 1 1 1 1 GLU HG3 H 1 2.16 0.02 . 2 . . . . 2 GLU HG2 . 15122 1 13 . 1 1 1 1 GLU N N 15 128.9 0.2 . 1 . . . . 2 GLU N . 15122 1 14 . 1 1 2 2 LEU H H 1 7.90 0.02 . 1 . . . . 3 LEU H . 15122 1 15 . 1 1 2 2 LEU HA H 1 4.19 0.02 . 1 . . . . 3 LEU HA . 15122 1 16 . 1 1 2 2 LEU HB2 H 1 1.51 0.02 . 2 . . . . 3 LEU HB1 . 15122 1 17 . 1 1 2 2 LEU HB3 H 1 1.62 0.02 . 2 . . . . 3 LEU HB2 . 15122 1 18 . 1 1 2 2 LEU HG H 1 1.65 0.02 . 1 . . . . 3 LEU HG . 15122 1 19 . 1 1 2 2 LEU HD11 H 1 0.90 0.02 . 2 . . . . 3 LEU HD1 . 15122 1 20 . 1 1 2 2 LEU HD12 H 1 0.90 0.02 . 2 . . . . 3 LEU HD1 . 15122 1 21 . 1 1 2 2 LEU HD13 H 1 0.90 0.02 . 2 . . . . 3 LEU HD1 . 15122 1 22 . 1 1 2 2 LEU HD21 H 1 0.92 0.02 . 2 . . . . 3 LEU HD2 . 15122 1 23 . 1 1 2 2 LEU HD22 H 1 0.92 0.02 . 2 . . . . 3 LEU HD2 . 15122 1 24 . 1 1 2 2 LEU HD23 H 1 0.92 0.02 . 2 . . . . 3 LEU HD2 . 15122 1 25 . 1 1 2 2 LEU N N 15 122.8 0.2 . 1 . . . . 3 LEU N . 15122 1 26 . 1 1 3 3 DLE N N 15 123.9 0.2 . 1 . . . . 4 DLE N . 15122 1 27 . 1 1 3 3 DLE H H 1 8.14 0.02 . 1 . . . . 4 DLE H . 15122 1 28 . 1 1 3 3 DLE HA H 1 4.40 0.02 . 1 . . . . 4 DLE HA . 15122 1 29 . 1 1 3 3 DLE HB2 H 1 1.57 0.02 . 2 . . . . 4 DLE HB1 . 15122 1 30 . 1 1 3 3 DLE HB3 H 1 1.67 0.02 . 2 . . . . 4 DLE HB2 . 15122 1 31 . 1 1 3 3 DLE HG H 1 1.73 0.02 . 1 . . . . 4 DLE HG . 15122 1 32 . 1 1 3 3 DLE HD11 H 1 0.86 0.02 . 2 . . . . 4 DLE HD1 . 15122 1 33 . 1 1 3 3 DLE HD12 H 1 0.86 0.02 . 2 . . . . 4 DLE HD1 . 15122 1 34 . 1 1 3 3 DLE HD13 H 1 0.86 0.02 . 2 . . . . 4 DLE HD1 . 15122 1 35 . 1 1 3 3 DLE HD21 H 1 0.92 0.02 . 2 . . . . 4 DLE HD2 . 15122 1 36 . 1 1 3 3 DLE HD22 H 1 0.92 0.02 . 2 . . . . 4 DLE HD2 . 15122 1 37 . 1 1 3 3 DLE HD23 H 1 0.92 0.02 . 2 . . . . 4 DLE HD2 . 15122 1 38 . 1 1 4 4 VAL H H 1 8.09 0.02 . 1 . . . . 5 VAL H . 15122 1 39 . 1 1 4 4 VAL HA H 1 3.90 0.02 . 1 . . . . 5 VAL HA . 15122 1 40 . 1 1 4 4 VAL HB H 1 1.99 0.02 . 1 . . . . 5 VAL HB . 15122 1 41 . 1 1 4 4 VAL HG11 H 1 0.78 0.02 . 2 . . . . 5 VAL HG1 . 15122 1 42 . 1 1 4 4 VAL HG12 H 1 0.78 0.02 . 2 . . . . 5 VAL HG1 . 15122 1 43 . 1 1 4 4 VAL HG13 H 1 0.78 0.02 . 2 . . . . 5 VAL HG1 . 15122 1 44 . 1 1 4 4 VAL HG21 H 1 0.85 0.02 . 2 . . . . 5 VAL HG2 . 15122 1 45 . 1 1 4 4 VAL HG22 H 1 0.85 0.02 . 2 . . . . 5 VAL HG2 . 15122 1 46 . 1 1 4 4 VAL HG23 H 1 0.85 0.02 . 2 . . . . 5 VAL HG2 . 15122 1 47 . 1 1 4 4 VAL N N 15 120.9 0.2 . 1 . . . . 5 VAL N . 15122 1 48 . 1 1 5 5 ASP H H 1 8.25 0.02 . 1 . . . . 6 ASP H . 15122 1 49 . 1 1 5 5 ASP HA H 1 4.52 0.02 . 1 . . . . 6 ASP HA . 15122 1 50 . 1 1 5 5 ASP HB2 H 1 2.53 0.02 . 2 . . . . 6 ASP HB1 . 15122 1 51 . 1 1 5 5 ASP HB3 H 1 2.78 0.02 . 2 . . . . 6 ASP HB2 . 15122 1 52 . 1 1 5 5 ASP N N 15 119.9 0.2 . 1 . . . . 6 ASP N . 15122 1 53 . 1 1 6 6 DLE N N 15 121.0 0.2 . 1 . . . . 7 DLE N . 15122 1 54 . 1 1 6 6 DLE H H 1 7.54 0.02 . 1 . . . . 7 DLE H . 15122 1 55 . 1 1 6 6 DLE HA H 1 4.47 0.02 . 1 . . . . 7 DLE HA . 15122 1 56 . 1 1 6 6 DLE HB2 H 1 1.48 0.02 . 2 . . . . 7 DLE HB1 . 15122 1 57 . 1 1 6 6 DLE HB3 H 1 1.52 0.02 . 2 . . . . 7 DLE HB2 . 15122 1 58 . 1 1 6 6 DLE HG H 1 1.63 0.02 . 1 . . . . 7 DLE HG . 15122 1 59 . 1 1 6 6 DLE HD11 H 1 0.85 0.02 . 2 . . . . 7 DLE HD1 . 15122 1 60 . 1 1 6 6 DLE HD12 H 1 0.85 0.02 . 2 . . . . 7 DLE HD1 . 15122 1 61 . 1 1 6 6 DLE HD13 H 1 0.85 0.02 . 2 . . . . 7 DLE HD1 . 15122 1 62 . 1 1 6 6 DLE HD21 H 1 0.88 0.02 . 2 . . . . 7 DLE HD2 . 15122 1 63 . 1 1 6 6 DLE HD22 H 1 0.88 0.02 . 2 . . . . 7 DLE HD2 . 15122 1 64 . 1 1 6 6 DLE HD23 H 1 0.88 0.02 . 2 . . . . 7 DLE HD2 . 15122 1 65 . 1 1 7 7 LEU H H 1 8.14 0.02 . 1 . . . . 8 LEU H . 15122 1 66 . 1 1 7 7 LEU HA H 1 4.51 0.02 . 1 . . . . 8 LEU HA . 15122 1 67 . 1 1 7 7 LEU HB2 H 1 1.59 0.02 . 2 . . . . 8 LEU HB1 . 15122 1 68 . 1 1 7 7 LEU HB3 H 1 1.61 0.02 . 2 . . . . 8 LEU HB2 . 15122 1 69 . 1 1 7 7 LEU HG H 1 1.69 0.02 . 1 . . . . 8 LEU HG . 15122 1 70 . 1 1 7 7 LEU HD11 H 1 0.85 0.02 . 2 . . . . 8 LEU HD1 . 15122 1 71 . 1 1 7 7 LEU HD12 H 1 0.85 0.02 . 2 . . . . 8 LEU HD1 . 15122 1 72 . 1 1 7 7 LEU HD13 H 1 0.85 0.02 . 2 . . . . 8 LEU HD1 . 15122 1 73 . 1 1 7 7 LEU HD21 H 1 0.90 0.02 . 2 . . . . 8 LEU HD2 . 15122 1 74 . 1 1 7 7 LEU HD22 H 1 0.90 0.02 . 2 . . . . 8 LEU HD2 . 15122 1 75 . 1 1 7 7 LEU HD23 H 1 0.90 0.02 . 2 . . . . 8 LEU HD2 . 15122 1 76 . 1 1 7 7 LEU N N 15 118.9 0.2 . 1 . . . . 8 LEU N . 15122 1 stop_ save_