data_27638 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27638 _Entry.Title ; Backbone NMR assignment of the oleate bound form of Jug r 3, the non-specific lipid transfer protein from walnut. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-05 _Entry.Accession_date 2018-10-05 _Entry.Last_release_date 2018-10-05 _Entry.Original_release_date 2018-10-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Pawel Dubiela . . . . 27638 2 Rebecca 'del Conte' . . . . 27638 3 Francesca Cantini . . . . 27638 4 Tomasz Borowski . . . . 27638 5 Roberta Aina . . . . 27638 6 Christian Radauer . . . . 27638 7 Merima Bublin . . . . 27638 8 Karin Hoffmann-Sommergruber . . . . 27638 9 Stefano Alessandri . . . . 27638 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' . 27638 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Pathophysiology and Allergy Research, Medical University of Vienna' . 27638 2 . 'CERM, Magnetic Resonance Center' . 27638 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27638 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 128 27638 '15N chemical shifts' 72 27638 '1H chemical shifts' 72 27638 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 . . 2019-02-22 . original BMRB . 27638 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27637 'apo form' 27638 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27638 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30765752 _Citation.Full_citation . _Citation.Title ; Impact of lipid binding on the tertiary structure and allergenic potential of Jug r 3, the non-specific lipid transfer protein from walnut ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last 2007 _Citation.Year 2019 _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 Pawel Dubiela . . . . 27638 1 2 Rebecca 'del Conte' . . . . 27638 1 3 Francesca Cantini . . . . 27638 1 4 Tomasz Borowski . . . . 27638 1 5 Roberta Aina . . . . 27638 1 6 Christian Radauer . . . . 27638 1 7 Merima Bublin . . . . 27638 1 8 Karin Hoffmann-Sommergruber . . . . 27638 1 9 Stefano Alessandri . . . . 27638 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Food allergy' 27638 1 'Free fatty acids' 27638 1 'Jug r 3' 27638 1 'Lipid interaction' 27638 1 NMR 27638 1 'docking calculation' 27638 1 'on-specific lipid transfer proteins (nsLTPs)' 27638 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27638 _Assembly.ID 1 _Assembly.Name 'Oleate-bound Jug r 3' _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 9646.9 _Assembly.Enzyme_commission_number . _Assembly.Details 'holo Jug r 3; Oleate-bound form.' _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 'jug r 3' 1 $Jug_r_3 A . yes native no no . . . 27638 1 2 'oleic acid' 2 $entity_OLA B . no native no no . . . 27638 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Jug_r_3 _Entity.Sf_category entity _Entity.Sf_framecode Jug_r_3 _Entity.Entry_ID 27638 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Jug_r_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EAEFVITCGQVASSVGSCIG YLRGTVPTVPPSCCNGVKSL NKAAATTADRQAACECLKKT SGSIPGLNPGLAAGLPGKCG VSVPYKISTSTNCKAVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Val 4 corresponds to Val 27' _Entity.Polymer_author_seq_details 'EAEF stretch N-terminal residues derived from the signal sequence cleavage site.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Non-specific lipid-transfer protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNIPROT 'C5H617 (C5H617_9ROSI)' . 'Jug r 3' . . . . . . . . . . . . . . 27638 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Plant non-specific lipid-transfer proteins transfer phospholipids as well as galactolipids across membranes. May play a role in wax or cutin deposition in the cell walls of expanding epidermal cells and certain secretory tissues. ; 27638 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 27638 1 2 . ALA . 27638 1 3 . GLU . 27638 1 4 . PHE . 27638 1 5 . VAL . 27638 1 6 . ILE . 27638 1 7 . THR . 27638 1 8 . CYS . 27638 1 9 . GLY . 27638 1 10 . GLN . 27638 1 11 . VAL . 27638 1 12 . ALA . 27638 1 13 . SER . 27638 1 14 . SER . 27638 1 15 . VAL . 27638 1 16 . GLY . 27638 1 17 . SER . 27638 1 18 . CYS . 27638 1 19 . ILE . 27638 1 20 . GLY . 27638 1 21 . TYR . 27638 1 22 . LEU . 27638 1 23 . ARG . 27638 1 24 . GLY . 27638 1 25 . THR . 27638 1 26 . VAL . 27638 1 27 . PRO . 27638 1 28 . THR . 27638 1 29 . VAL . 27638 1 30 . PRO . 27638 1 31 . PRO . 27638 1 32 . SER . 27638 1 33 . CYS . 27638 1 34 . CYS . 27638 1 35 . ASN . 27638 1 36 . GLY . 27638 1 37 . VAL . 27638 1 38 . LYS . 27638 1 39 . SER . 27638 1 40 . LEU . 27638 1 41 . ASN . 27638 1 42 . LYS . 27638 1 43 . ALA . 27638 1 44 . ALA . 27638 1 45 . ALA . 27638 1 46 . THR . 27638 1 47 . THR . 27638 1 48 . ALA . 27638 1 49 . ASP . 27638 1 50 . ARG . 27638 1 51 . GLN . 27638 1 52 . ALA . 27638 1 53 . ALA . 27638 1 54 . CYS . 27638 1 55 . GLU . 27638 1 56 . CYS . 27638 1 57 . LEU . 27638 1 58 . LYS . 27638 1 59 . LYS . 27638 1 60 . THR . 27638 1 61 . SER . 27638 1 62 . GLY . 27638 1 63 . SER . 27638 1 64 . ILE . 27638 1 65 . PRO . 27638 1 66 . GLY . 27638 1 67 . LEU . 27638 1 68 . ASN . 27638 1 69 . PRO . 27638 1 70 . GLY . 27638 1 71 . LEU . 27638 1 72 . ALA . 27638 1 73 . ALA . 27638 1 74 . GLY . 27638 1 75 . LEU . 27638 1 76 . PRO . 27638 1 77 . GLY . 27638 1 78 . LYS . 27638 1 79 . CYS . 27638 1 80 . GLY . 27638 1 81 . VAL . 27638 1 82 . SER . 27638 1 83 . VAL . 27638 1 84 . PRO . 27638 1 85 . TYR . 27638 1 86 . LYS . 27638 1 87 . ILE . 27638 1 88 . SER . 27638 1 89 . THR . 27638 1 90 . SER . 27638 1 91 . THR . 27638 1 92 . ASN . 27638 1 93 . CYS . 27638 1 94 . LYS . 27638 1 95 . ALA . 27638 1 96 . VAL . 27638 1 97 . LYS . 27638 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 27638 1 . ALA 2 2 27638 1 . GLU 3 3 27638 1 . PHE 4 4 27638 1 . VAL 5 5 27638 1 . ILE 6 6 27638 1 . THR 7 7 27638 1 . CYS 8 8 27638 1 . GLY 9 9 27638 1 . GLN 10 10 27638 1 . VAL 11 11 27638 1 . ALA 12 12 27638 1 . SER 13 13 27638 1 . SER 14 14 27638 1 . VAL 15 15 27638 1 . GLY 16 16 27638 1 . SER 17 17 27638 1 . CYS 18 18 27638 1 . ILE 19 19 27638 1 . GLY 20 20 27638 1 . TYR 21 21 27638 1 . LEU 22 22 27638 1 . ARG 23 23 27638 1 . GLY 24 24 27638 1 . THR 25 25 27638 1 . VAL 26 26 27638 1 . PRO 27 27 27638 1 . THR 28 28 27638 1 . VAL 29 29 27638 1 . PRO 30 30 27638 1 . PRO 31 31 27638 1 . SER 32 32 27638 1 . CYS 33 33 27638 1 . CYS 34 34 27638 1 . ASN 35 35 27638 1 . GLY 36 36 27638 1 . VAL 37 37 27638 1 . LYS 38 38 27638 1 . SER 39 39 27638 1 . LEU 40 40 27638 1 . ASN 41 41 27638 1 . LYS 42 42 27638 1 . ALA 43 43 27638 1 . ALA 44 44 27638 1 . ALA 45 45 27638 1 . THR 46 46 27638 1 . THR 47 47 27638 1 . ALA 48 48 27638 1 . ASP 49 49 27638 1 . ARG 50 50 27638 1 . GLN 51 51 27638 1 . ALA 52 52 27638 1 . ALA 53 53 27638 1 . CYS 54 54 27638 1 . GLU 55 55 27638 1 . CYS 56 56 27638 1 . LEU 57 57 27638 1 . LYS 58 58 27638 1 . LYS 59 59 27638 1 . THR 60 60 27638 1 . SER 61 61 27638 1 . GLY 62 62 27638 1 . SER 63 63 27638 1 . ILE 64 64 27638 1 . PRO 65 65 27638 1 . GLY 66 66 27638 1 . LEU 67 67 27638 1 . ASN 68 68 27638 1 . PRO 69 69 27638 1 . GLY 70 70 27638 1 . LEU 71 71 27638 1 . ALA 72 72 27638 1 . ALA 73 73 27638 1 . GLY 74 74 27638 1 . LEU 75 75 27638 1 . PRO 76 76 27638 1 . GLY 77 77 27638 1 . LYS 78 78 27638 1 . CYS 79 79 27638 1 . GLY 80 80 27638 1 . VAL 81 81 27638 1 . SER 82 82 27638 1 . VAL 83 83 27638 1 . PRO 84 84 27638 1 . TYR 85 85 27638 1 . LYS 86 86 27638 1 . ILE 87 87 27638 1 . SER 88 88 27638 1 . THR 89 89 27638 1 . SER 90 90 27638 1 . THR 91 91 27638 1 . ASN 92 92 27638 1 . CYS 93 93 27638 1 . LYS 94 94 27638 1 . ALA 95 95 27638 1 . VAL 96 96 27638 1 . LYS 97 97 27638 1 stop_ save_ save_entity_OLA _Entity.Sf_category entity _Entity.Sf_framecode entity_OLA _Entity.Entry_ID 27638 _Entity.ID 2 _Entity.BMRB_code OLA _Entity.Name 'OLEIC 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 OLA _Entity.Nonpolymer_comp_label $chem_comp_OLA _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 282.461 _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 'OLEIC ACID' BMRB 27638 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'OLEIC ACID' BMRB 27638 2 OLA 'Three letter code' 27638 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 OLA $chem_comp_OLA 27638 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 27638 _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 $Jug_r_3 . 51240 organism . 'Juglans regia' 'English walnut' . . Eukaryota Viridiplantae Juglans regia . . . . . . . . . . . . . 27638 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 27638 _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 $Jug_r_3 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris GS115 . . . . . 'pPICZaA-Jug r 3' . . . 27638 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OLA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OLA _Chem_comp.Entry_ID 27638 _Chem_comp.ID OLA _Chem_comp.Provenance PDB _Chem_comp.Name 'OLEIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OLA _Chem_comp.PDB_code OLA _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 OLI _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OLA _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- _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 'C18 H34 O2' _Chem_comp.Formula_weight 282.461 _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 1HMS _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 CCCCCCCCC=CCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27638 OLA CCCCCCCCC=CCCCCCCCC(O)=O SMILES CACTVS 3.341 27638 OLA CCCCCCCC\C=C/CCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27638 OLA CCCCCCCC\C=C/CCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 27638 OLA InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI InChI 1.03 27638 OLA O=C(O)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 10.04 27638 OLA ZQPPMHVWECSIRJ-KTKRTIGZSA-N InChIKey InChI 1.03 27638 OLA 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 '(9Z)-octadec-9-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 27638 OLA '(Z)-octadec-9-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27638 OLA 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 . . . . 19.030 . 33.338 . 52.492 . 1.422 -0.175 -8.205 1 . 27638 OLA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 19.014 . 34.416 . 51.910 . 0.409 -0.728 -8.561 2 . 27638 OLA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 18.321 . 32.334 . 52.411 . 2.421 0.023 -9.080 3 . 27638 OLA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 20.002 . 33.266 . 53.577 . 1.566 0.290 -6.779 4 . 27638 OLA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 20.600 . 34.503 . 54.125 . 0.296 -0.056 -5.999 5 . 27638 OLA C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 21.803 . 34.275 . 55.060 . 0.441 0.416 -4.551 6 . 27638 OLA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 22.341 . 35.602 . 55.561 . -0.827 0.070 -3.771 7 . 27638 OLA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 23.569 . 35.534 . 56.400 . -0.682 0.543 -2.324 8 . 27638 OLA C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 23.537 . 34.531 . 57.514 . -1.951 0.196 -1.544 9 . 27638 OLA C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 22.693 . 35.032 . 58.687 . -1.806 0.669 -0.096 10 . 27638 OLA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 22.642 . 34.052 . 59.804 . -3.056 0.328 0.672 11 . 27638 OLA C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 21.721 . 34.138 . 60.860 . -2.973 -0.342 1.794 12 . 27638 OLA C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 20.778 . 35.236 . 61.059 . -1.624 -0.636 2.398 13 . 27638 OLA C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 19.336 . 34.993 . 60.903 . -1.604 -0.169 3.854 14 . 27638 OLA C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 18.923 . 34.610 . 59.496 . -0.235 -0.467 4.467 15 . 27638 OLA C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.506 . 34.084 . 59.484 . -0.215 0.000 5.924 16 . 27638 OLA C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 16.731 . 34.508 . 58.278 . 1.154 -0.297 6.537 17 . 27638 OLA C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 17.327 . 35.668 . 57.566 . 1.173 0.169 7.994 18 . 27638 OLA C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 16.304 . 36.426 . 56.732 . 2.543 -0.128 8.607 19 . 27638 OLA C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 16.728 . 37.892 . 56.648 . 2.562 0.338 10.064 20 . 27638 OLA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 18.333 . 31.498 . 52.862 . 2.329 -0.275 -9.995 21 . 27638 OLA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 19.546 . 32.693 . 54.418 . 1.718 1.369 -6.763 22 . 27638 OLA H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 20.828 . 32.585 . 53.263 . 2.421 -0.204 -6.319 23 . 27638 OLA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 20.878 . 35.197 . 53.298 . 0.143 -1.135 -6.015 24 . 27638 OLA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 19.821 . 35.115 . 54.637 . -0.559 0.438 -6.459 25 . 27638 OLA H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 21.552 . 33.584 . 55.899 . 0.594 1.496 -4.536 26 . 27638 OLA H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 22.597 . 33.661 . 54.573 . 1.297 -0.077 -4.092 27 . 27638 OLA H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 22.508 . 36.291 . 54.700 . -0.980 -1.009 -3.787 28 . 27638 OLA H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 21.540 . 36.153 . 56.106 . -1.683 0.564 -4.231 29 . 27638 OLA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 24.461 . 35.359 . 55.755 . -0.529 1.622 -2.308 30 . 27638 OLA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 23.811 . 36.544 . 56.803 . 0.173 0.048 -1.864 31 . 27638 OLA H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 23.190 . 33.533 . 57.156 . -2.104 -0.882 -1.559 32 . 27638 OLA H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 24.565 . 34.248 . 57.840 . -2.807 0.691 -2.003 33 . 27638 OLA H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 23.046 . 36.028 . 59.041 . -1.653 1.748 -0.080 34 . 27638 OLA H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 21.667 . 35.315 . 58.353 . -0.950 0.175 0.363 35 . 27638 OLA H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 23.338 . 33.198 . 59.852 . -4.021 0.635 0.297 36 . 27638 OLA H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 21.739 . 33.296 . 61.572 . -3.871 -0.685 2.286 37 . 27638 OLA H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 20.956 . 35.679 . 62.066 . -0.852 -0.109 1.837 38 . 27638 OLA H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 21.070 . 36.080 . 60.391 . -1.433 -1.708 2.357 39 . 27638 OLA H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 18.986 . 34.227 . 61.635 . -2.376 -0.696 4.415 40 . 27638 OLA H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 18.750 . 35.873 . 61.256 . -1.795 0.903 3.894 41 . 27638 OLA H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 19.057 . 35.454 . 58.780 . 0.536 0.060 3.906 42 . 27638 OLA H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 19.637 . 33.887 . 59.036 . -0.044 -1.539 4.427 43 . 27638 OLA H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 17.493 . 32.974 . 59.593 . -0.987 -0.527 6.485 44 . 27638 OLA H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 16.969 . 34.366 . 60.419 . -0.406 1.072 5.964 45 . 27638 OLA H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 16.585 . 33.649 . 57.581 . 1.925 0.229 5.976 46 . 27638 OLA H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 15.667 . 34.712 . 58.544 . 1.344 -1.370 6.497 47 . 27638 OLA H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 17.850 . 36.349 . 58.276 . 0.401 -0.357 8.555 48 . 27638 OLA H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 18.198 . 35.353 . 56.945 . 0.983 1.241 8.034 49 . 27638 OLA H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 16.150 . 35.968 . 55.726 . 3.314 0.398 8.046 50 . 27638 OLA H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 15.265 . 36.304 . 57.117 . 2.733 -1.201 8.567 51 . 27638 OLA H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 15.978 . 38.447 . 56.037 . 3.538 0.126 10.500 52 . 27638 OLA H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 16.881 . 38.349 . 57.653 . 2.372 1.411 10.104 53 . 27638 OLA H183 H183 H183 3H18 . H . . N 0 . . . 0 no no . . . . 17.767 . 38.013 . 56.262 . 1.791 -0.188 10.625 54 . 27638 OLA 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 O1 no N 1 . 27638 OLA 2 . SING C1 O2 no N 2 . 27638 OLA 3 . SING C1 C2 no N 3 . 27638 OLA 4 . SING O2 HO2 no N 4 . 27638 OLA 5 . SING C2 C3 no N 5 . 27638 OLA 6 . SING C2 H21 no N 6 . 27638 OLA 7 . SING C2 H22 no N 7 . 27638 OLA 8 . SING C3 C4 no N 8 . 27638 OLA 9 . SING C3 H31 no N 9 . 27638 OLA 10 . SING C3 H32 no N 10 . 27638 OLA 11 . SING C4 C5 no N 11 . 27638 OLA 12 . SING C4 H41 no N 12 . 27638 OLA 13 . SING C4 H42 no N 13 . 27638 OLA 14 . SING C5 C6 no N 14 . 27638 OLA 15 . SING C5 H51 no N 15 . 27638 OLA 16 . SING C5 H52 no N 16 . 27638 OLA 17 . SING C6 C7 no N 17 . 27638 OLA 18 . SING C6 H61 no N 18 . 27638 OLA 19 . SING C6 H62 no N 19 . 27638 OLA 20 . SING C7 C8 no N 20 . 27638 OLA 21 . SING C7 H71 no N 21 . 27638 OLA 22 . SING C7 H72 no N 22 . 27638 OLA 23 . SING C8 C9 no N 23 . 27638 OLA 24 . SING C8 H81 no N 24 . 27638 OLA 25 . SING C8 H82 no N 25 . 27638 OLA 26 . DOUB C9 C10 no Z 26 . 27638 OLA 27 . SING C9 H9 no N 27 . 27638 OLA 28 . SING C10 C11 no N 28 . 27638 OLA 29 . SING C10 H10 no N 29 . 27638 OLA 30 . SING C11 C12 no N 30 . 27638 OLA 31 . SING C11 H111 no N 31 . 27638 OLA 32 . SING C11 H112 no N 32 . 27638 OLA 33 . SING C12 C13 no N 33 . 27638 OLA 34 . SING C12 H121 no N 34 . 27638 OLA 35 . SING C12 H122 no N 35 . 27638 OLA 36 . SING C13 C14 no N 36 . 27638 OLA 37 . SING C13 H131 no N 37 . 27638 OLA 38 . SING C13 H132 no N 38 . 27638 OLA 39 . SING C14 C15 no N 39 . 27638 OLA 40 . SING C14 H141 no N 40 . 27638 OLA 41 . SING C14 H142 no N 41 . 27638 OLA 42 . SING C15 C16 no N 42 . 27638 OLA 43 . SING C15 H151 no N 43 . 27638 OLA 44 . SING C15 H152 no N 44 . 27638 OLA 45 . SING C16 C17 no N 45 . 27638 OLA 46 . SING C16 H161 no N 46 . 27638 OLA 47 . SING C16 H162 no N 47 . 27638 OLA 48 . SING C17 C18 no N 48 . 27638 OLA 49 . SING C17 H171 no N 49 . 27638 OLA 50 . SING C17 H172 no N 50 . 27638 OLA 51 . SING C18 H181 no N 51 . 27638 OLA 52 . SING C18 H182 no N 52 . 27638 OLA 53 . SING C18 H183 no N 53 . 27638 OLA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27638 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Jug r 3' [U-15N] . . 1 $Jug_r_3 . . 0.25 0.2 0.3 mM . . . . 27638 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27638 1 3 Nacl 'natural abundance' . . . . . . 0.1 . . M . . . . 27638 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27638 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Jug r 3' '[U-13C; U-15N]' . . 1 $Jug_r_3 . . 0.25 0.2 0.3 mM . . . . 27638 2 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27638 2 3 Nacl 'natural abundance' . . . . . . 0.1 . . M . . . . 27638 2 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 27638 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM sodium acetate + 0.1 M Nacl + oleate ( Jug r 3:OLE ratio of 1:6).' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 27638 1 pH 5 . pH 27638 1 pressure 1 . atm 27638 1 temperature 298 . K 27638 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27638 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27638 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27638 1 processing 27638 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27638 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27638 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27638 2 'data analysis' 27638 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 27638 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 27638 _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 Avance . 900 . . . 27638 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 27638 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27638 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27638 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27638 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27638 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 27638 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '13C dioxane methyl group pp 61.3 external NMR tube' 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 C 13 dioxane 'methylene carbon' . . . . ppm 61.3 external indirect 0.251449530 . . . . . 27638 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27638 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27638 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_backbone_chemical_shifts_of_oleate-bound_jug_r_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode backbone_chemical_shifts_of_oleate-bound_jug_r_3 _Assigned_chem_shift_list.Entry_ID 27638 _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 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 'backbone chemical shifts of oleate - bound jug r 3' _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-15N HSQC' . . . 27638 1 3 '3D CBCA(CO)NH' . . . 27638 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.670 0.020 . 1 . . . . . 2 ALA H . 27638 1 2 . 1 1 2 2 ALA CA C 13 49.817 0.3 . 1 . . . . . 2 ALA CA . 27638 1 3 . 1 1 2 2 ALA CB C 13 16.169 0.3 . 1 . . . . . 2 ALA CB . 27638 1 4 . 1 1 2 2 ALA N N 15 125.329 0.3 . 1 . . . . . 2 ALA N . 27638 1 5 . 1 1 3 3 GLU H H 1 8.372 0.020 . 1 . . . . . 3 GLU H . 27638 1 6 . 1 1 3 3 GLU CA C 13 54.199 0.3 . 1 . . . . . 3 GLU CA . 27638 1 7 . 1 1 3 3 GLU CB C 13 27.272 0.3 . 1 . . . . . 3 GLU CB . 27638 1 8 . 1 1 3 3 GLU N N 15 120.110 0.3 . 1 . . . . . 3 GLU N . 27638 1 9 . 1 1 4 4 PHE H H 1 8.128 0.020 . 1 . . . . . 4 PHE H . 27638 1 10 . 1 1 4 4 PHE CA C 13 54.919 0.3 . 1 . . . . . 4 PHE CA . 27638 1 11 . 1 1 4 4 PHE CB C 13 36.581 0.3 . 1 . . . . . 4 PHE CB . 27638 1 12 . 1 1 4 4 PHE N N 15 120.615 0.3 . 1 . . . . . 4 PHE N . 27638 1 13 . 1 1 5 5 VAL H H 1 7.880 0.020 . 1 . . . . . 5 VAL H . 27638 1 14 . 1 1 5 5 VAL CA C 13 59.204 0.3 . 1 . . . . . 5 VAL CA . 27638 1 15 . 1 1 5 5 VAL N N 15 121.413 0.3 . 1 . . . . . 5 VAL N . 27638 1 16 . 1 1 6 6 ILE H H 1 8.025 0.020 . 1 . . . . . 6 ILE H . 27638 1 17 . 1 1 6 6 ILE CA C 13 58.940 0.3 . 1 . . . . . 6 ILE CA . 27638 1 18 . 1 1 6 6 ILE CB C 13 34.920 0.3 . 1 . . . . . 6 ILE CB . 27638 1 19 . 1 1 6 6 ILE N N 15 124.039 0.3 . 1 . . . . . 6 ILE N . 27638 1 20 . 1 1 7 7 THR H H 1 7.692 0.020 . 1 . . . . . 7 THR H . 27638 1 21 . 1 1 7 7 THR CA C 13 57.670 0.3 . 1 . . . . . 7 THR CA . 27638 1 22 . 1 1 7 7 THR N N 15 114.918 0.3 . 1 . . . . . 7 THR N . 27638 1 23 . 1 1 12 12 ALA H H 1 8.373 0.020 . 1 . . . . . 12 ALA H . 27638 1 24 . 1 1 12 12 ALA CA C 13 52.430 0.3 . 1 . . . . . 12 ALA CA . 27638 1 25 . 1 1 12 12 ALA CB C 13 15.247 0.3 . 1 . . . . . 12 ALA CB . 27638 1 26 . 1 1 12 12 ALA N N 15 121.134 0.3 . 1 . . . . . 12 ALA N . 27638 1 27 . 1 1 13 13 SER H H 1 7.942 0.020 . 1 . . . . . 13 SER H . 27638 1 28 . 1 1 13 13 SER CA C 13 58.345 0.3 . 1 . . . . . 13 SER CA . 27638 1 29 . 1 1 13 13 SER CB C 13 60.031 0.3 . 1 . . . . . 13 SER CB . 27638 1 30 . 1 1 13 13 SER N N 15 111.917 0.3 . 1 . . . . . 13 SER N . 27638 1 31 . 1 1 14 14 SER H H 1 7.882 0.020 . 1 . . . . . 14 SER H . 27638 1 32 . 1 1 14 14 SER CA C 13 59.659 0.3 . 1 . . . . . 14 SER CA . 27638 1 33 . 1 1 14 14 SER CB C 13 60.249 0.3 . 1 . . . . . 14 SER CB . 27638 1 34 . 1 1 14 14 SER N N 15 117.104 0.3 . 1 . . . . . 14 SER N . 27638 1 35 . 1 1 17 17 SER H H 1 8.535 0.020 . 1 . . . . . 17 SER H . 27638 1 36 . 1 1 17 17 SER CA C 13 57.165 0.3 . 1 . . . . . 17 SER CA . 27638 1 37 . 1 1 17 17 SER N N 15 114.310 0.3 . 1 . . . . . 17 SER N . 27638 1 38 . 1 1 18 18 CYS H H 1 8.403 0.020 . 1 . . . . . 18 CYS H . 27638 1 39 . 1 1 18 18 CYS CA C 13 51.654 0.3 . 1 . . . . . 18 CYS CA . 27638 1 40 . 1 1 18 18 CYS CB C 13 39.941 0.3 . 1 . . . . . 18 CYS CB . 27638 1 41 . 1 1 18 18 CYS N N 15 117.699 0.3 . 1 . . . . . 18 CYS N . 27638 1 42 . 1 1 19 19 ILE H H 1 7.300 0.020 . 1 . . . . . 19 ILE H . 27638 1 43 . 1 1 19 19 ILE CA C 13 63.122 0.3 . 1 . . . . . 19 ILE CA . 27638 1 44 . 1 1 19 19 ILE CB C 13 33.543 0.3 . 1 . . . . . 19 ILE CB . 27638 1 45 . 1 1 19 19 ILE N N 15 118.677 0.3 . 1 . . . . . 19 ILE N . 27638 1 46 . 1 1 20 20 GLY H H 1 8.406 0.020 . 1 . . . . . 20 GLY H . 27638 1 47 . 1 1 20 20 GLY CA C 13 44.848 0.3 . 1 . . . . . 20 GLY CA . 27638 1 48 . 1 1 20 20 GLY N N 15 108.239 0.3 . 1 . . . . . 20 GLY N . 27638 1 49 . 1 1 21 21 TYR H H 1 8.767 0.020 . 1 . . . . . 21 TYR H . 27638 1 50 . 1 1 21 21 TYR CA C 13 58.580 0.3 . 1 . . . . . 21 TYR CA . 27638 1 51 . 1 1 21 21 TYR CB C 13 35.007 0.3 . 1 . . . . . 21 TYR CB . 27638 1 52 . 1 1 21 21 TYR N N 15 124.267 0.3 . 1 . . . . . 21 TYR N . 27638 1 53 . 1 1 22 22 LEU H H 1 8.019 0.020 . 1 . . . . . 22 LEU H . 27638 1 54 . 1 1 22 22 LEU CA C 13 54.435 0.3 . 1 . . . . . 22 LEU CA . 27638 1 55 . 1 1 22 22 LEU CB C 13 39.250 0.3 . 1 . . . . . 22 LEU CB . 27638 1 56 . 1 1 22 22 LEU N N 15 118.266 0.3 . 1 . . . . . 22 LEU N . 27638 1 57 . 1 1 23 23 ARG H H 1 7.884 0.020 . 1 . . . . . 23 ARG H . 27638 1 58 . 1 1 23 23 ARG CA C 13 53.414 0.3 . 1 . . . . . 23 ARG CA . 27638 1 59 . 1 1 23 23 ARG CB C 13 28.623 0.3 . 1 . . . . . 23 ARG CB . 27638 1 60 . 1 1 23 23 ARG N N 15 115.564 0.3 . 1 . . . . . 23 ARG N . 27638 1 61 . 1 1 24 24 GLY H H 1 7.846 0.020 . 1 . . . . . 24 GLY H . 27638 1 62 . 1 1 24 24 GLY CA C 13 42.557 0.3 . 1 . . . . . 24 GLY CA . 27638 1 63 . 1 1 24 24 GLY N N 15 107.795 0.3 . 1 . . . . . 24 GLY N . 27638 1 64 . 1 1 25 25 THR H H 1 8.161 0.020 . 1 . . . . . 25 THR H . 27638 1 65 . 1 1 25 25 THR CA C 13 60.615 0.3 . 1 . . . . . 25 THR CA . 27638 1 66 . 1 1 25 25 THR CB C 13 66.173 0.3 . 1 . . . . . 25 THR CB . 27638 1 67 . 1 1 25 25 THR N N 15 111.926 0.3 . 1 . . . . . 25 THR N . 27638 1 68 . 1 1 26 26 VAL H H 1 6.787 0.020 . 1 . . . . . 26 VAL H . 27638 1 69 . 1 1 26 26 VAL CA C 13 55.345 0.3 . 1 . . . . . 26 VAL CA . 27638 1 70 . 1 1 26 26 VAL CB C 13 31.449 0.3 . 1 . . . . . 26 VAL CB . 27638 1 71 . 1 1 26 26 VAL N N 15 115.779 0.3 . 1 . . . . . 26 VAL N . 27638 1 72 . 1 1 28 28 THR H H 1 7.031 0.020 . 1 . . . . . 28 THR H . 27638 1 73 . 1 1 28 28 THR CA C 13 56.398 0.3 . 1 . . . . . 28 THR CA . 27638 1 74 . 1 1 28 28 THR CB C 13 68.126 0.3 . 1 . . . . . 28 THR CB . 27638 1 75 . 1 1 28 28 THR N N 15 109.815 0.3 . 1 . . . . . 28 THR N . 27638 1 76 . 1 1 29 29 VAL H H 1 8.269 0.020 . 1 . . . . . 29 VAL H . 27638 1 77 . 1 1 29 29 VAL CA C 13 57.045 0.3 . 1 . . . . . 29 VAL CA . 27638 1 78 . 1 1 29 29 VAL CB C 13 29.085 0.3 . 1 . . . . . 29 VAL CB . 27638 1 79 . 1 1 29 29 VAL N N 15 124.287 0.3 . 1 . . . . . 29 VAL N . 27638 1 80 . 1 1 32 32 SER H H 1 8.455 0.020 . 1 . . . . . 32 SER H . 27638 1 81 . 1 1 32 32 SER CA C 13 58.177 0.3 . 1 . . . . . 32 SER CA . 27638 1 82 . 1 1 32 32 SER CB C 13 59.026 0.3 . 1 . . . . . 32 SER CB . 27638 1 83 . 1 1 32 32 SER N N 15 110.756 0.3 . 1 . . . . . 32 SER N . 27638 1 84 . 1 1 33 33 CYS H H 1 7.538 0.020 . 1 . . . . . 33 CYS H . 27638 1 85 . 1 1 33 33 CYS CA C 13 55.862 0.3 . 1 . . . . . 33 CYS CA . 27638 1 86 . 1 1 33 33 CYS CB C 13 35.904 0.3 . 1 . . . . . 33 CYS CB . 27638 1 87 . 1 1 33 33 CYS N N 15 122.082 0.3 . 1 . . . . . 33 CYS N . 27638 1 88 . 1 1 34 34 CYS H H 1 6.897 0.020 . 1 . . . . . 34 CYS H . 27638 1 89 . 1 1 34 34 CYS CA C 13 51.862 0.3 . 1 . . . . . 34 CYS CA . 27638 1 90 . 1 1 34 34 CYS N N 15 115.380 0.3 . 1 . . . . . 34 CYS N . 27638 1 91 . 1 1 35 35 ASN H H 1 8.806 0.020 . 1 . . . . . 35 ASN H . 27638 1 92 . 1 1 35 35 ASN CA C 13 53.527 0.3 . 1 . . . . . 35 ASN CA . 27638 1 93 . 1 1 35 35 ASN CB C 13 34.704 0.3 . 1 . . . . . 35 ASN CB . 27638 1 94 . 1 1 35 35 ASN N N 15 119.271 0.3 . 1 . . . . . 35 ASN N . 27638 1 95 . 1 1 36 36 GLY H H 1 7.879 0.020 . 1 . . . . . 36 GLY H . 27638 1 96 . 1 1 36 36 GLY CA C 13 44.660 0.3 . 1 . . . . . 36 GLY CA . 27638 1 97 . 1 1 36 36 GLY N N 15 111.139 0.3 . 1 . . . . . 36 GLY N . 27638 1 98 . 1 1 37 37 VAL H H 1 8.393 0.020 . 1 . . . . . 37 VAL H . 27638 1 99 . 1 1 37 37 VAL CA C 13 64.243 0.3 . 1 . . . . . 37 VAL CA . 27638 1 100 . 1 1 37 37 VAL CB C 13 28.715 0.3 . 1 . . . . . 37 VAL CB . 27638 1 101 . 1 1 37 37 VAL N N 15 122.257 0.3 . 1 . . . . . 37 VAL N . 27638 1 102 . 1 1 38 38 LYS H H 1 8.346 0.020 . 1 . . . . . 38 LYS H . 27638 1 103 . 1 1 38 38 LYS CA C 13 57.637 0.3 . 1 . . . . . 38 LYS CA . 27638 1 104 . 1 1 38 38 LYS CB C 13 29.612 0.3 . 1 . . . . . 38 LYS CB . 27638 1 105 . 1 1 38 38 LYS N N 15 118.486 0.3 . 1 . . . . . 38 LYS N . 27638 1 106 . 1 1 39 39 SER H H 1 8.199 0.020 . 1 . . . . . 39 SER H . 27638 1 107 . 1 1 39 39 SER CA C 13 59.041 0.3 . 1 . . . . . 39 SER CA . 27638 1 108 . 1 1 39 39 SER CB C 13 59.866 0.3 . 1 . . . . . 39 SER CB . 27638 1 109 . 1 1 39 39 SER N N 15 115.664 0.3 . 1 . . . . . 39 SER N . 27638 1 110 . 1 1 40 40 LEU H H 1 8.334 0.020 . 1 . . . . . 40 LEU H . 27638 1 111 . 1 1 40 40 LEU CA C 13 54.566 0.3 . 1 . . . . . 40 LEU CA . 27638 1 112 . 1 1 40 40 LEU N N 15 124.082 0.3 . 1 . . . . . 40 LEU N . 27638 1 113 . 1 1 41 41 ASN H H 1 8.050 0.020 . 1 . . . . . 41 ASN H . 27638 1 114 . 1 1 41 41 ASN CA C 13 52.388 0.3 . 1 . . . . . 41 ASN CA . 27638 1 115 . 1 1 41 41 ASN CB C 13 36.732 0.3 . 1 . . . . . 41 ASN CB . 27638 1 116 . 1 1 41 41 ASN N N 15 115.300 0.3 . 1 . . . . . 41 ASN N . 27638 1 117 . 1 1 42 42 LYS H H 1 7.583 0.020 . 1 . . . . . 42 LYS H . 27638 1 118 . 1 1 42 42 LYS CA C 13 55.041 0.3 . 1 . . . . . 42 LYS CA . 27638 1 119 . 1 1 42 42 LYS CB C 13 29.846 0.3 . 1 . . . . . 42 LYS CB . 27638 1 120 . 1 1 42 42 LYS N N 15 116.381 0.3 . 1 . . . . . 42 LYS N . 27638 1 121 . 1 1 43 43 ALA H H 1 7.773 0.020 . 1 . . . . . 43 ALA H . 27638 1 122 . 1 1 43 43 ALA CA C 13 50.727 0.3 . 1 . . . . . 43 ALA CA . 27638 1 123 . 1 1 43 43 ALA CB C 13 15.787 0.3 . 1 . . . . . 43 ALA CB . 27638 1 124 . 1 1 43 43 ALA N N 15 119.651 0.3 . 1 . . . . . 43 ALA N . 27638 1 125 . 1 1 44 44 ALA H H 1 7.657 0.020 . 1 . . . . . 44 ALA H . 27638 1 126 . 1 1 44 44 ALA CA C 13 48.426 0.3 . 1 . . . . . 44 ALA CA . 27638 1 127 . 1 1 44 44 ALA CB C 13 14.231 0.3 . 1 . . . . . 44 ALA CB . 27638 1 128 . 1 1 44 44 ALA N N 15 121.192 0.3 . 1 . . . . . 44 ALA N . 27638 1 129 . 1 1 45 45 ALA H H 1 7.992 0.020 . 1 . . . . . 45 ALA H . 27638 1 130 . 1 1 45 45 ALA CA C 13 50.660 0.3 . 1 . . . . . 45 ALA CA . 27638 1 131 . 1 1 45 45 ALA CB C 13 17.642 0.3 . 1 . . . . . 45 ALA CB . 27638 1 132 . 1 1 45 45 ALA N N 15 125.804 0.3 . 1 . . . . . 45 ALA N . 27638 1 133 . 1 1 46 46 THR H H 1 7.984 0.020 . 1 . . . . . 46 THR H . 27638 1 134 . 1 1 46 46 THR CA C 13 56.792 0.3 . 1 . . . . . 46 THR CA . 27638 1 135 . 1 1 46 46 THR CB C 13 70.034 0.3 . 1 . . . . . 46 THR CB . 27638 1 136 . 1 1 46 46 THR N N 15 108.183 0.3 . 1 . . . . . 46 THR N . 27638 1 137 . 1 1 47 47 THR H H 1 8.851 0.020 . 1 . . . . . 47 THR H . 27638 1 138 . 1 1 47 47 THR CA C 13 65.126 0.3 . 1 . . . . . 47 THR CA . 27638 1 139 . 1 1 47 47 THR CB C 13 66.232 0.3 . 1 . . . . . 47 THR CB . 27638 1 140 . 1 1 47 47 THR N N 15 119.934 0.3 . 1 . . . . . 47 THR N . 27638 1 141 . 1 1 48 48 ALA H H 1 8.486 0.020 . 1 . . . . . 48 ALA H . 27638 1 142 . 1 1 48 48 ALA CA C 13 52.636 0.3 . 1 . . . . . 48 ALA CA . 27638 1 143 . 1 1 48 48 ALA CB C 13 15.253 0.3 . 1 . . . . . 48 ALA CB . 27638 1 144 . 1 1 48 48 ALA N N 15 121.693 0.3 . 1 . . . . . 48 ALA N . 27638 1 145 . 1 1 49 49 ASP H H 1 7.844 0.020 . 1 . . . . . 49 ASP H . 27638 1 146 . 1 1 49 49 ASP CA C 13 54.766 0.3 . 1 . . . . . 49 ASP CA . 27638 1 147 . 1 1 49 49 ASP CB C 13 39.132 0.3 . 1 . . . . . 49 ASP CB . 27638 1 148 . 1 1 49 49 ASP N N 15 117.411 0.3 . 1 . . . . . 49 ASP N . 27638 1 149 . 1 1 50 50 ARG H H 1 8.261 0.020 . 1 . . . . . 50 ARG H . 27638 1 150 . 1 1 50 50 ARG CA C 13 57.880 0.3 . 1 . . . . . 50 ARG CA . 27638 1 151 . 1 1 50 50 ARG CB C 13 28.898 0.3 . 1 . . . . . 50 ARG CB . 27638 1 152 . 1 1 50 50 ARG N N 15 120.183 0.3 . 1 . . . . . 50 ARG N . 27638 1 153 . 1 1 51 51 GLN H H 1 8.603 0.020 . 1 . . . . . 51 GLN H . 27638 1 154 . 1 1 51 51 GLN CA C 13 57.458 0.3 . 1 . . . . . 51 GLN CA . 27638 1 155 . 1 1 51 51 GLN CB C 13 24.126 0.3 . 1 . . . . . 51 GLN CB . 27638 1 156 . 1 1 51 51 GLN N N 15 119.162 0.3 . 1 . . . . . 51 GLN N . 27638 1 157 . 1 1 52 52 ALA H H 1 7.888 0.020 . 1 . . . . . 52 ALA H . 27638 1 158 . 1 1 52 52 ALA CA C 13 52.248 0.3 . 1 . . . . . 52 ALA CA . 27638 1 159 . 1 1 52 52 ALA CB C 13 15.379 0.3 . 1 . . . . . 52 ALA CB . 27638 1 160 . 1 1 52 52 ALA N N 15 121.192 0.3 . 1 . . . . . 52 ALA N . 27638 1 161 . 1 1 53 53 ALA H H 1 8.638 0.020 . 1 . . . . . 53 ALA H . 27638 1 162 . 1 1 53 53 ALA CA C 13 53.040 0.3 . 1 . . . . . 53 ALA CA . 27638 1 163 . 1 1 53 53 ALA N N 15 120.296 0.3 . 1 . . . . . 53 ALA N . 27638 1 164 . 1 1 54 54 CYS H H 1 8.045 0.020 . 1 . . . . . 54 CYS H . 27638 1 165 . 1 1 54 54 CYS CA C 13 57.621 0.3 . 1 . . . . . 54 CYS CA . 27638 1 166 . 1 1 54 54 CYS N N 15 117.482 0.3 . 1 . . . . . 54 CYS N . 27638 1 167 . 1 1 57 57 LEU H H 1 8.769 0.020 . 1 . . . . . 57 LEU H . 27638 1 168 . 1 1 57 57 LEU CA C 13 55.412 0.3 . 1 . . . . . 57 LEU CA . 27638 1 169 . 1 1 57 57 LEU CB C 13 38.360 0.3 . 1 . . . . . 57 LEU CB . 27638 1 170 . 1 1 57 57 LEU N N 15 123.186 0.3 . 1 . . . . . 57 LEU N . 27638 1 171 . 1 1 59 59 LYS H H 1 7.754 0.020 . 1 . . . . . 59 LYS H . 27638 1 172 . 1 1 59 59 LYS CA C 13 56.263 0.3 . 1 . . . . . 59 LYS CA . 27638 1 173 . 1 1 59 59 LYS CB C 13 29.220 0.3 . 1 . . . . . 59 LYS CB . 27638 1 174 . 1 1 59 59 LYS N N 15 118.911 0.3 . 1 . . . . . 59 LYS N . 27638 1 175 . 1 1 61 61 SER H H 1 8.119 0.020 . 1 . . . . . 61 SER H . 27638 1 176 . 1 1 61 61 SER CA C 13 59.964 0.3 . 1 . . . . . 61 SER CA . 27638 1 177 . 1 1 61 61 SER CB C 13 60.405 0.3 . 1 . . . . . 61 SER CB . 27638 1 178 . 1 1 61 61 SER N N 15 115.995 0.3 . 1 . . . . . 61 SER N . 27638 1 179 . 1 1 62 62 GLY H H 1 7.560 0.020 . 1 . . . . . 62 GLY H . 27638 1 180 . 1 1 62 62 GLY CA C 13 42.853 0.3 . 1 . . . . . 62 GLY CA . 27638 1 181 . 1 1 62 62 GLY N N 15 105.702 0.3 . 1 . . . . . 62 GLY N . 27638 1 182 . 1 1 63 63 SER H H 1 7.627 0.020 . 1 . . . . . 63 SER H . 27638 1 183 . 1 1 63 63 SER CA C 13 56.178 0.3 . 1 . . . . . 63 SER CA . 27638 1 184 . 1 1 63 63 SER CB C 13 61.665 0.3 . 1 . . . . . 63 SER CB . 27638 1 185 . 1 1 63 63 SER N N 15 113.517 0.3 . 1 . . . . . 63 SER N . 27638 1 186 . 1 1 64 64 ILE H H 1 7.247 0.020 . 1 . . . . . 64 ILE H . 27638 1 187 . 1 1 64 64 ILE CA C 13 55.597 0.3 . 1 . . . . . 64 ILE CA . 27638 1 188 . 1 1 64 64 ILE CB C 13 35.962 0.3 . 1 . . . . . 64 ILE CB . 27638 1 189 . 1 1 64 64 ILE N N 15 122.910 0.3 . 1 . . . . . 64 ILE N . 27638 1 190 . 1 1 66 66 GLY H H 1 8.703 0.020 . 1 . . . . . 66 GLY H . 27638 1 191 . 1 1 66 66 GLY CA C 13 42.971 0.3 . 1 . . . . . 66 GLY CA . 27638 1 192 . 1 1 66 66 GLY N N 15 109.219 0.3 . 1 . . . . . 66 GLY N . 27638 1 193 . 1 1 67 67 LEU H H 1 7.507 0.020 . 1 . . . . . 67 LEU H . 27638 1 194 . 1 1 67 67 LEU CA C 13 53.415 0.3 . 1 . . . . . 67 LEU CA . 27638 1 195 . 1 1 67 67 LEU CB C 13 39.091 0.3 . 1 . . . . . 67 LEU CB . 27638 1 196 . 1 1 67 67 LEU N N 15 119.386 0.3 . 1 . . . . . 67 LEU N . 27638 1 197 . 1 1 70 70 GLY H H 1 8.236 0.020 . 1 . . . . . 70 GLY H . 27638 1 198 . 1 1 70 70 GLY CA C 13 44.115 0.3 . 1 . . . . . 70 GLY CA . 27638 1 199 . 1 1 70 70 GLY N N 15 108.875 0.3 . 1 . . . . . 70 GLY N . 27638 1 200 . 1 1 71 71 LEU H H 1 7.684 0.020 . 1 . . . . . 71 LEU H . 27638 1 201 . 1 1 71 71 LEU CA C 13 53.819 0.3 . 1 . . . . . 71 LEU CA . 27638 1 202 . 1 1 71 71 LEU CB C 13 38.128 0.3 . 1 . . . . . 71 LEU CB . 27638 1 203 . 1 1 71 71 LEU N N 15 121.783 0.3 . 1 . . . . . 71 LEU N . 27638 1 204 . 1 1 72 72 ALA H H 1 7.941 0.020 . 1 . . . . . 72 ALA H . 27638 1 205 . 1 1 72 72 ALA CA C 13 52.623 0.3 . 1 . . . . . 72 ALA CA . 27638 1 206 . 1 1 72 72 ALA CB C 13 14.841 0.3 . 1 . . . . . 72 ALA CB . 27638 1 207 . 1 1 72 72 ALA N N 15 121.574 0.3 . 1 . . . . . 72 ALA N . 27638 1 208 . 1 1 73 73 ALA H H 1 7.835 0.020 . 1 . . . . . 73 ALA H . 27638 1 209 . 1 1 73 73 ALA CA C 13 51.676 0.3 . 1 . . . . . 73 ALA CA . 27638 1 210 . 1 1 73 73 ALA CB C 13 15.080 0.3 . 1 . . . . . 73 ALA CB . 27638 1 211 . 1 1 73 73 ALA N N 15 117.139 0.3 . 1 . . . . . 73 ALA N . 27638 1 212 . 1 1 74 74 GLY H H 1 7.456 0.020 . 1 . . . . . 74 GLY H . 27638 1 213 . 1 1 74 74 GLY CA C 13 42.205 0.3 . 1 . . . . . 74 GLY CA . 27638 1 214 . 1 1 74 74 GLY N N 15 101.096 0.3 . 1 . . . . . 74 GLY N . 27638 1 215 . 1 1 75 75 LEU H H 1 7.331 0.020 . 1 . . . . . 75 LEU H . 27638 1 216 . 1 1 75 75 LEU CA C 13 57.047 0.3 . 1 . . . . . 75 LEU CA . 27638 1 217 . 1 1 75 75 LEU CB C 13 36.989 0.3 . 1 . . . . . 75 LEU CB . 27638 1 218 . 1 1 75 75 LEU N N 15 122.027 0.3 . 1 . . . . . 75 LEU N . 27638 1 219 . 1 1 77 77 GLY H H 1 8.311 0.020 . 1 . . . . . 77 GLY H . 27638 1 220 . 1 1 77 77 GLY CA C 13 44.299 0.3 . 1 . . . . . 77 GLY CA . 27638 1 221 . 1 1 77 77 GLY N N 15 105.137 0.3 . 1 . . . . . 77 GLY N . 27638 1 222 . 1 1 78 78 LYS H H 1 7.984 0.020 . 1 . . . . . 78 LYS H . 27638 1 223 . 1 1 78 78 LYS CA C 13 54.864 0.3 . 1 . . . . . 78 LYS CA . 27638 1 224 . 1 1 78 78 LYS CB C 13 28.974 0.3 . 1 . . . . . 78 LYS CB . 27638 1 225 . 1 1 78 78 LYS N N 15 122.236 0.3 . 1 . . . . . 78 LYS N . 27638 1 226 . 1 1 79 79 CYS H H 1 7.700 0.020 . 1 . . . . . 79 CYS H . 27638 1 227 . 1 1 79 79 CYS CA C 13 50.442 0.3 . 1 . . . . . 79 CYS CA . 27638 1 228 . 1 1 79 79 CYS CB C 13 33.464 0.3 . 1 . . . . . 79 CYS CB . 27638 1 229 . 1 1 79 79 CYS N N 15 114.415 0.3 . 1 . . . . . 79 CYS N . 27638 1 230 . 1 1 80 80 GLY H H 1 7.828 0.020 . 1 . . . . . 80 GLY H . 27638 1 231 . 1 1 80 80 GLY CA C 13 43.817 0.3 . 1 . . . . . 80 GLY CA . 27638 1 232 . 1 1 80 80 GLY N N 15 109.031 0.3 . 1 . . . . . 80 GLY N . 27638 1 233 . 1 1 81 81 VAL H H 1 8.089 0.020 . 1 . . . . . 81 VAL H . 27638 1 234 . 1 1 81 81 VAL CA C 13 57.165 0.3 . 1 . . . . . 81 VAL CA . 27638 1 235 . 1 1 81 81 VAL CB C 13 31.771 0.3 . 1 . . . . . 81 VAL CB . 27638 1 236 . 1 1 81 81 VAL N N 15 119.522 0.3 . 1 . . . . . 81 VAL N . 27638 1 237 . 1 1 82 82 SER H H 1 8.410 0.020 . 1 . . . . . 82 SER H . 27638 1 238 . 1 1 82 82 SER CA C 13 54.013 0.3 . 1 . . . . . 82 SER CA . 27638 1 239 . 1 1 82 82 SER CB C 13 60.086 0.3 . 1 . . . . . 82 SER CB . 27638 1 240 . 1 1 82 82 SER N N 15 121.070 0.3 . 1 . . . . . 82 SER N . 27638 1 241 . 1 1 83 83 VAL H H 1 8.058 0.020 . 1 . . . . . 83 VAL H . 27638 1 242 . 1 1 83 83 VAL CA C 13 55.544 0.3 . 1 . . . . . 83 VAL CA . 27638 1 243 . 1 1 83 83 VAL CB C 13 30.805 0.3 . 1 . . . . . 83 VAL CB . 27638 1 244 . 1 1 83 83 VAL N N 15 123.978 0.3 . 1 . . . . . 83 VAL N . 27638 1 245 . 1 1 90 90 SER H H 1 8.109 0.020 . 1 . . . . . 90 SER H . 27638 1 246 . 1 1 90 90 SER CA C 13 54.807 0.3 . 1 . . . . . 90 SER CA . 27638 1 247 . 1 1 90 90 SER CB C 13 61.014 0.3 . 1 . . . . . 90 SER CB . 27638 1 248 . 1 1 90 90 SER N N 15 113.817 0.3 . 1 . . . . . 90 SER N . 27638 1 249 . 1 1 91 91 THR H H 1 7.428 0.020 . 1 . . . . . 91 THR H . 27638 1 250 . 1 1 91 91 THR CA C 13 61.478 0.3 . 1 . . . . . 91 THR CA . 27638 1 251 . 1 1 91 91 THR CB C 13 67.388 0.3 . 1 . . . . . 91 THR CB . 27638 1 252 . 1 1 91 91 THR N N 15 121.193 0.3 . 1 . . . . . 91 THR N . 27638 1 253 . 1 1 93 93 CYS H H 1 8.942 0.020 . 1 . . . . . 93 CYS H . 27638 1 254 . 1 1 93 93 CYS CA C 13 52.774 0.3 . 1 . . . . . 93 CYS CA . 27638 1 255 . 1 1 93 93 CYS CB C 13 33.659 0.3 . 1 . . . . . 93 CYS CB . 27638 1 256 . 1 1 93 93 CYS N N 15 125.545 0.3 . 1 . . . . . 93 CYS N . 27638 1 257 . 1 1 94 94 LYS H H 1 7.665 0.020 . 1 . . . . . 94 LYS H . 27638 1 258 . 1 1 94 94 LYS CA C 13 54.349 0.3 . 1 . . . . . 94 LYS CA . 27638 1 259 . 1 1 94 94 LYS CB C 13 28.233 0.3 . 1 . . . . . 94 LYS CB . 27638 1 260 . 1 1 94 94 LYS N N 15 115.259 0.3 . 1 . . . . . 94 LYS N . 27638 1 261 . 1 1 95 95 ALA H H 1 7.187 0.020 . 1 . . . . . 95 ALA H . 27638 1 262 . 1 1 95 95 ALA CA C 13 48.651 0.3 . 1 . . . . . 95 ALA CA . 27638 1 263 . 1 1 95 95 ALA CB C 13 16.235 0.3 . 1 . . . . . 95 ALA CB . 27638 1 264 . 1 1 95 95 ALA N N 15 119.499 0.3 . 1 . . . . . 95 ALA N . 27638 1 265 . 1 1 96 96 VAL H H 1 6.822 0.020 . 1 . . . . . 96 VAL H . 27638 1 266 . 1 1 96 96 VAL CA C 13 60.755 0.3 . 1 . . . . . 96 VAL CA . 27638 1 267 . 1 1 96 96 VAL CB C 13 29.849 0.3 . 1 . . . . . 96 VAL CB . 27638 1 268 . 1 1 96 96 VAL N N 15 120.379 0.3 . 1 . . . . . 96 VAL N . 27638 1 269 . 1 1 97 97 LYS H H 1 7.786 0.020 . 1 . . . . . 97 LYS H . 27638 1 270 . 1 1 97 97 LYS CA C 13 54.456 0.3 . 1 . . . . . 97 LYS CA . 27638 1 271 . 1 1 97 97 LYS CB C 13 31.218 0.3 . 1 . . . . . 97 LYS CB . 27638 1 272 . 1 1 97 97 LYS N N 15 130.609 0.3 . 1 . . . . . 97 LYS N . 27638 1 stop_ save_