data_31207 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31207 _Entry.Title ; Backbone Modification in the Fungal Defensin Plectasin: Prototype NZ2114 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-24 _Entry.Accession_date 2024-10-24 _Entry.Last_release_date 2024-11-01 _Entry.Original_release_date 2024-11-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 T. Harmon T. W. . . 31207 2 J. Song J. . . . 31207 3 A. Gulewicz A. J. . . 31207 4 Y. Di Y. P. . . 31207 5 W. Horne W. S. . . 31207 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 31207 antibiotic . 31207 defensin . 31207 'plectasin derivative' . 31207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 237 31207 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 . . 2025-01-28 . original BMRB . 31207 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9E3V 'BMRB Entry Tracking System' 31207 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31207 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39714882 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and Functional Mimicry of the Antimicrobial Defensin Plectasin by Analogues with Engineered Backbone Composition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2024 _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 T. Harmon T. W. . . 31207 1 2 J. Song J. . . . 31207 1 3 A. Gulewicz A. J. . . 31207 1 4 Y. Di Y. P. . . 31207 1 5 W. Horne W. S. . . 31207 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31207 _Assembly.ID 1 _Assembly.Name 'Fungal defensin plectasin variant NZ2114' _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 unit_1 1 $entity_1 A A yes . . . . . . 31207 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 31207 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 31207 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 31207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31207 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GFGCNGPWNEDDLRCHNHCK SIKGYKGGYCAKGGFVCKCY X ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4423.074 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 31207 1 2 . PHE . 31207 1 3 . GLY . 31207 1 4 . CYS . 31207 1 5 . ASN . 31207 1 6 . GLY . 31207 1 7 . PRO . 31207 1 8 . TRP . 31207 1 9 . ASN . 31207 1 10 . GLU . 31207 1 11 . ASP . 31207 1 12 . ASP . 31207 1 13 . LEU . 31207 1 14 . ARG . 31207 1 15 . CYS . 31207 1 16 . HIS . 31207 1 17 . ASN . 31207 1 18 . HIS . 31207 1 19 . CYS . 31207 1 20 . LYS . 31207 1 21 . SER . 31207 1 22 . ILE . 31207 1 23 . LYS . 31207 1 24 . GLY . 31207 1 25 . TYR . 31207 1 26 . LYS . 31207 1 27 . GLY . 31207 1 28 . GLY . 31207 1 29 . TYR . 31207 1 30 . CYS . 31207 1 31 . ALA . 31207 1 32 . LYS . 31207 1 33 . GLY . 31207 1 34 . GLY . 31207 1 35 . PHE . 31207 1 36 . VAL . 31207 1 37 . CYS . 31207 1 38 . LYS . 31207 1 39 . CYS . 31207 1 40 . TYR . 31207 1 41 . NH2 . 31207 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31207 1 . PHE 2 2 31207 1 . GLY 3 3 31207 1 . CYS 4 4 31207 1 . ASN 5 5 31207 1 . GLY 6 6 31207 1 . PRO 7 7 31207 1 . TRP 8 8 31207 1 . ASN 9 9 31207 1 . GLU 10 10 31207 1 . ASP 11 11 31207 1 . ASP 12 12 31207 1 . LEU 13 13 31207 1 . ARG 14 14 31207 1 . CYS 15 15 31207 1 . HIS 16 16 31207 1 . ASN 17 17 31207 1 . HIS 18 18 31207 1 . CYS 19 19 31207 1 . LYS 20 20 31207 1 . SER 21 21 31207 1 . ILE 22 22 31207 1 . LYS 23 23 31207 1 . GLY 24 24 31207 1 . TYR 25 25 31207 1 . LYS 26 26 31207 1 . GLY 27 27 31207 1 . GLY 28 28 31207 1 . TYR 29 29 31207 1 . CYS 30 30 31207 1 . ALA 31 31 31207 1 . LYS 32 32 31207 1 . GLY 33 33 31207 1 . GLY 34 34 31207 1 . PHE 35 35 31207 1 . VAL 36 36 31207 1 . CYS 37 37 31207 1 . LYS 38 38 31207 1 . CYS 39 39 31207 1 . TYR 40 40 31207 1 . NH2 41 41 31207 1 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 31207 _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 $entity_1 . 96584 organism . 'Pseudoplectania nigrella' 'Ebony cup' . . Eukaryota Fungi Pseudoplectania nigrella . . . . . . . . . . . . . 31207 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 31207 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31207 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31207 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 31207 NH2 N SMILES ACDLabs 10.04 31207 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31207 NH2 [NH2] SMILES CACTVS 3.341 31207 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31207 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31207 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31207 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31207 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31207 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31207 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31207 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 31207 NH2 2 . SING N HN2 N N 2 . 31207 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31207 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.52 mM Plectasin variant NZ2114, 20 mM [U-2H] sodium acetate, 0.15 mM DSS, 90% H2O/10% D2O' _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 'Plectasin variant NZ2114' 'natural abundance' . . 1 $entity_1 . . 0.52 . . mM . . . . 31207 1 2 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 31207 1 3 DSS 'natural abundance' . . . . . . 0.15 . . mM . . . . 31207 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 31207 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31207 1 pH 3.8 . pH* 31207 1 pressure 1 . atm 31207 1 temperature 298 . K 31207 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31207 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31207 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31207 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31207 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31207 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31207 2 'peak picking' . 31207 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31207 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31207 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31207 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31207 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31207 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 31207 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 31207 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31207 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31207 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31207 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31207 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31207 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31207 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31207 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 31207 1 2 '2D 1H-1H COSY' . . . 31207 1 3 '2D DQF-COSY' . . . 31207 1 4 '2D 1H-1H NOESY' . . . 31207 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 GLY HA2 H 1 3.635 0.000 . 2 . . . . A 1 GLY HA2 . 31207 1 2 . 1 . 1 2 2 PHE H H 1 8.610 0.000 . 1 . . . . A 2 PHE H . 31207 1 3 . 1 . 1 2 2 PHE HA H 1 3.929 0.002 . 1 . . . . A 2 PHE HA . 31207 1 4 . 1 . 1 2 2 PHE HB2 H 1 2.846 0.002 . 2 . . . . A 2 PHE HB2 . 31207 1 5 . 1 . 1 2 2 PHE HB3 H 1 2.747 0.001 . 2 . . . . A 2 PHE HB3 . 31207 1 6 . 1 . 1 2 2 PHE HD1 H 1 6.832 0.000 . 3 . . . . A 2 PHE HD1 . 31207 1 7 . 1 . 1 2 2 PHE HD2 H 1 6.832 0.000 . 3 . . . . A 2 PHE HD2 . 31207 1 8 . 1 . 1 2 2 PHE HE1 H 1 7.206 0.001 . 3 . . . . A 2 PHE HE1 . 31207 1 9 . 1 . 1 2 2 PHE HE2 H 1 7.206 0.001 . 3 . . . . A 2 PHE HE2 . 31207 1 10 . 1 . 1 3 3 GLY H H 1 8.196 0.000 . 1 . . . . A 3 GLY H . 31207 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.508 0.000 . 2 . . . . A 3 GLY HA2 . 31207 1 12 . 1 . 1 4 4 CYS H H 1 7.809 0.000 . 1 . . . . A 4 CYS H . 31207 1 13 . 1 . 1 4 4 CYS HA H 1 4.721 0.000 . 1 . . . . A 4 CYS HA . 31207 1 14 . 1 . 1 4 4 CYS HB2 H 1 2.610 0.000 . 2 . . . . A 4 CYS HB2 . 31207 1 15 . 1 . 1 4 4 CYS HB3 H 1 2.395 0.000 . 2 . . . . A 4 CYS HB3 . 31207 1 16 . 1 . 1 5 5 ASN H H 1 8.084 0.001 . 1 . . . . A 5 ASN H . 31207 1 17 . 1 . 1 5 5 ASN HA H 1 5.169 0.001 . 1 . . . . A 5 ASN HA . 31207 1 18 . 1 . 1 5 5 ASN HB2 H 1 3.069 0.001 . 2 . . . . A 5 ASN HB2 . 31207 1 19 . 1 . 1 5 5 ASN HB3 H 1 2.715 0.001 . 2 . . . . A 5 ASN HB3 . 31207 1 20 . 1 . 1 5 5 ASN HD21 H 1 6.926 0.000 . 2 . . . . A 5 ASN HD21 . 31207 1 21 . 1 . 1 5 5 ASN HD22 H 1 7.363 0.000 . 2 . . . . A 5 ASN HD22 . 31207 1 22 . 1 . 1 6 6 GLY H H 1 7.269 0.001 . 1 . . . . A 6 GLY H . 31207 1 23 . 1 . 1 6 6 GLY HA2 H 1 1.667 0.000 . 2 . . . . A 6 GLY HA2 . 31207 1 24 . 1 . 1 7 7 PRO HA H 1 3.965 0.001 . 1 . . . . A 7 PRO HA . 31207 1 25 . 1 . 1 7 7 PRO HB2 H 1 1.845 0.000 . 2 . . . . A 7 PRO HB2 . 31207 1 26 . 1 . 1 7 7 PRO HB3 H 1 1.171 0.000 . 2 . . . . A 7 PRO HB3 . 31207 1 27 . 1 . 1 7 7 PRO HG2 H 1 1.768 0.000 . 2 . . . . A 7 PRO HG2 . 31207 1 28 . 1 . 1 7 7 PRO HG3 H 1 1.488 0.000 . 2 . . . . A 7 PRO HG3 . 31207 1 29 . 1 . 1 7 7 PRO HD2 H 1 3.166 0.001 . 2 . . . . A 7 PRO HD2 . 31207 1 30 . 1 . 1 7 7 PRO HD3 H 1 3.083 0.001 . 2 . . . . A 7 PRO HD3 . 31207 1 31 . 1 . 1 8 8 TRP H H 1 7.620 0.001 . 1 . . . . A 8 TRP H . 31207 1 32 . 1 . 1 8 8 TRP HA H 1 4.754 0.000 . 1 . . . . A 8 TRP HA . 31207 1 33 . 1 . 1 8 8 TRP HB2 H 1 3.469 0.000 . 2 . . . . A 8 TRP HB2 . 31207 1 34 . 1 . 1 8 8 TRP HB3 H 1 3.156 0.000 . 2 . . . . A 8 TRP HB3 . 31207 1 35 . 1 . 1 8 8 TRP HD1 H 1 7.192 0.000 . 1 . . . . A 8 TRP HD1 . 31207 1 36 . 1 . 1 8 8 TRP HE1 H 1 10.148 0.000 . 1 . . . . A 8 TRP HE1 . 31207 1 37 . 1 . 1 8 8 TRP HE3 H 1 7.687 0.000 . 1 . . . . A 8 TRP HE3 . 31207 1 38 . 1 . 1 8 8 TRP HZ2 H 1 7.560 0.001 . 1 . . . . A 8 TRP HZ2 . 31207 1 39 . 1 . 1 8 8 TRP HZ3 H 1 7.226 0.001 . 1 . . . . A 8 TRP HZ3 . 31207 1 40 . 1 . 1 8 8 TRP HH2 H 1 7.322 0.000 . 1 . . . . A 8 TRP HH2 . 31207 1 41 . 1 . 1 9 9 ASN H H 1 7.690 0.000 . 1 . . . . A 9 ASN H . 31207 1 42 . 1 . 1 9 9 ASN HA H 1 4.732 0.000 . 1 . . . . A 9 ASN HA . 31207 1 43 . 1 . 1 9 9 ASN HB2 H 1 2.778 0.000 . 2 . . . . A 9 ASN HB2 . 31207 1 44 . 1 . 1 9 9 ASN HB3 H 1 2.640 0.000 . 2 . . . . A 9 ASN HB3 . 31207 1 45 . 1 . 1 9 9 ASN HD21 H 1 6.960 0.000 . 2 . . . . A 9 ASN HD21 . 31207 1 46 . 1 . 1 9 9 ASN HD22 H 1 7.583 0.000 . 2 . . . . A 9 ASN HD22 . 31207 1 47 . 1 . 1 10 10 GLU H H 1 8.460 0.000 . 1 . . . . A 10 GLU H . 31207 1 48 . 1 . 1 10 10 GLU HA H 1 4.790 0.000 . 1 . . . . A 10 GLU HA . 31207 1 49 . 1 . 1 10 10 GLU HB2 H 1 1.924 0.000 . 2 . . . . A 10 GLU HB2 . 31207 1 50 . 1 . 1 10 10 GLU HG2 H 1 2.264 0.000 . 2 . . . . A 10 GLU HG2 . 31207 1 51 . 1 . 1 11 11 ASP H H 1 8.497 0.002 . 1 . . . . A 11 ASP H . 31207 1 52 . 1 . 1 11 11 ASP HA H 1 4.878 0.001 . 1 . . . . A 11 ASP HA . 31207 1 53 . 1 . 1 11 11 ASP HB2 H 1 2.581 0.000 . 2 . . . . A 11 ASP HB2 . 31207 1 54 . 1 . 1 12 12 ASP H H 1 8.394 0.000 . 1 . . . . A 12 ASP H . 31207 1 55 . 1 . 1 12 12 ASP HA H 1 4.353 0.001 . 1 . . . . A 12 ASP HA . 31207 1 56 . 1 . 1 12 12 ASP HB2 H 1 2.741 0.000 . 2 . . . . A 12 ASP HB2 . 31207 1 57 . 1 . 1 13 13 LEU H H 1 8.247 0.000 . 1 . . . . A 13 LEU H . 31207 1 58 . 1 . 1 13 13 LEU HA H 1 4.254 0.002 . 1 . . . . A 13 LEU HA . 31207 1 59 . 1 . 1 13 13 LEU HB2 H 1 1.904 0.001 . 2 . . . . A 13 LEU HB2 . 31207 1 60 . 1 . 1 13 13 LEU HB3 H 1 1.653 0.000 . 2 . . . . A 13 LEU HB3 . 31207 1 61 . 1 . 1 13 13 LEU HG H 1 1.639 0.001 . 1 . . . . A 13 LEU HG . 31207 1 62 . 1 . 1 13 13 LEU HD11 H 1 0.920 0.000 . 2 . . . . A 13 LEU HD11 . 31207 1 63 . 1 . 1 13 13 LEU HD12 H 1 0.920 0.000 . 2 . . . . A 13 LEU HD12 . 31207 1 64 . 1 . 1 13 13 LEU HD13 H 1 0.920 0.000 . 2 . . . . A 13 LEU HD13 . 31207 1 65 . 1 . 1 13 13 LEU HD21 H 1 0.920 0.000 . 2 . . . . A 13 LEU HD21 . 31207 1 66 . 1 . 1 13 13 LEU HD22 H 1 0.920 0.000 . 2 . . . . A 13 LEU HD22 . 31207 1 67 . 1 . 1 13 13 LEU HD23 H 1 0.920 0.000 . 2 . . . . A 13 LEU HD23 . 31207 1 68 . 1 . 1 14 14 ARG H H 1 7.522 0.001 . 1 . . . . A 14 ARG H . 31207 1 69 . 1 . 1 14 14 ARG HA H 1 4.064 0.001 . 1 . . . . A 14 ARG HA . 31207 1 70 . 1 . 1 14 14 ARG HB2 H 1 1.835 0.000 . 2 . . . . A 14 ARG HB2 . 31207 1 71 . 1 . 1 14 14 ARG HB3 H 1 1.835 0.000 . 2 . . . . A 14 ARG HB3 . 31207 1 72 . 1 . 1 14 14 ARG HG2 H 1 1.743 0.000 . 2 . . . . A 14 ARG HG2 . 31207 1 73 . 1 . 1 14 14 ARG HG3 H 1 1.509 0.001 . 2 . . . . A 14 ARG HG3 . 31207 1 74 . 1 . 1 14 14 ARG HD2 H 1 3.161 0.001 . 2 . . . . A 14 ARG HD2 . 31207 1 75 . 1 . 1 14 14 ARG HD3 H 1 3.161 0.001 . 2 . . . . A 14 ARG HD3 . 31207 1 76 . 1 . 1 14 14 ARG HE H 1 7.382 0.001 . 1 . . . . A 14 ARG HE . 31207 1 77 . 1 . 1 15 15 CYS H H 1 7.442 0.001 . 1 . . . . A 15 CYS H . 31207 1 78 . 1 . 1 15 15 CYS HA H 1 4.866 0.000 . 1 . . . . A 15 CYS HA . 31207 1 79 . 1 . 1 15 15 CYS HB2 H 1 3.775 0.000 . 2 . . . . A 15 CYS HB2 . 31207 1 80 . 1 . 1 15 15 CYS HB3 H 1 2.612 0.000 . 2 . . . . A 15 CYS HB3 . 31207 1 81 . 1 . 1 16 16 HIS H H 1 9.121 0.000 . 1 . . . . A 16 HIS H . 31207 1 82 . 1 . 1 16 16 HIS HA H 1 3.832 0.001 . 1 . . . . A 16 HIS HA . 31207 1 83 . 1 . 1 16 16 HIS HB2 H 1 3.625 0.001 . 2 . . . . A 16 HIS HB2 . 31207 1 84 . 1 . 1 16 16 HIS HB3 H 1 3.583 0.003 . 2 . . . . A 16 HIS HB3 . 31207 1 85 . 1 . 1 16 16 HIS HD2 H 1 7.388 0.000 . 1 . . . . A 16 HIS HD2 . 31207 1 86 . 1 . 1 16 16 HIS HE1 H 1 8.531 0.000 . 1 . . . . A 16 HIS HE1 . 31207 1 87 . 1 . 1 17 17 ASN H H 1 8.843 0.000 . 1 . . . . A 17 ASN H . 31207 1 88 . 1 . 1 17 17 ASN HA H 1 4.345 0.001 . 1 . . . . A 17 ASN HA . 31207 1 89 . 1 . 1 17 17 ASN HB2 H 1 2.941 0.000 . 2 . . . . A 17 ASN HB2 . 31207 1 90 . 1 . 1 17 17 ASN HB3 H 1 2.836 0.001 . 2 . . . . A 17 ASN HB3 . 31207 1 91 . 1 . 1 17 17 ASN HD21 H 1 6.922 0.000 . 2 . . . . A 17 ASN HD21 . 31207 1 92 . 1 . 1 17 17 ASN HD22 H 1 7.642 0.000 . 2 . . . . A 17 ASN HD22 . 31207 1 93 . 1 . 1 18 18 HIS H H 1 8.214 0.001 . 1 . . . . A 18 HIS H . 31207 1 94 . 1 . 1 18 18 HIS HA H 1 4.315 0.000 . 1 . . . . A 18 HIS HA . 31207 1 95 . 1 . 1 18 18 HIS HB2 H 1 3.632 0.002 . 2 . . . . A 18 HIS HB2 . 31207 1 96 . 1 . 1 18 18 HIS HB3 H 1 3.234 0.004 . 2 . . . . A 18 HIS HB3 . 31207 1 97 . 1 . 1 18 18 HIS HD2 H 1 6.687 0.000 . 1 . . . . A 18 HIS HD2 . 31207 1 98 . 1 . 1 18 18 HIS HE1 H 1 8.063 0.000 . 1 . . . . A 18 HIS HE1 . 31207 1 99 . 1 . 1 19 19 CYS H H 1 8.562 0.000 . 1 . . . . A 19 CYS H . 31207 1 100 . 1 . 1 19 19 CYS HA H 1 3.713 0.000 . 1 . . . . A 19 CYS HA . 31207 1 101 . 1 . 1 19 19 CYS HB2 H 1 2.248 0.000 . 2 . . . . A 19 CYS HB2 . 31207 1 102 . 1 . 1 19 19 CYS HB3 H 1 2.186 0.000 . 2 . . . . A 19 CYS HB3 . 31207 1 103 . 1 . 1 20 20 LYS H H 1 7.794 0.001 . 1 . . . . A 20 LYS H . 31207 1 104 . 1 . 1 20 20 LYS HA H 1 3.771 0.001 . 1 . . . . A 20 LYS HA . 31207 1 105 . 1 . 1 20 20 LYS HB2 H 1 1.568 0.000 . 2 . . . . A 20 LYS HB2 . 31207 1 106 . 1 . 1 20 20 LYS HB3 H 1 1.568 0.000 . 2 . . . . A 20 LYS HB3 . 31207 1 107 . 1 . 1 20 20 LYS HG2 H 1 1.223 0.001 . 2 . . . . A 20 LYS HG2 . 31207 1 108 . 1 . 1 20 20 LYS HG3 H 1 1.223 0.001 . 2 . . . . A 20 LYS HG3 . 31207 1 109 . 1 . 1 20 20 LYS HD2 H 1 1.490 0.000 . 2 . . . . A 20 LYS HD2 . 31207 1 110 . 1 . 1 20 20 LYS HD3 H 1 1.490 0.000 . 2 . . . . A 20 LYS HD3 . 31207 1 111 . 1 . 1 20 20 LYS HE2 H 1 2.993 0.000 . 2 . . . . A 20 LYS HE2 . 31207 1 112 . 1 . 1 20 20 LYS HE3 H 1 2.993 0.000 . 2 . . . . A 20 LYS HE3 . 31207 1 113 . 1 . 1 21 21 SER H H 1 7.213 0.001 . 1 . . . . A 21 SER H . 31207 1 114 . 1 . 1 21 21 SER HA H 1 4.341 0.000 . 1 . . . . A 21 SER HA . 31207 1 115 . 1 . 1 21 21 SER HB2 H 1 4.017 0.000 . 2 . . . . A 21 SER HB2 . 31207 1 116 . 1 . 1 21 21 SER HB3 H 1 3.890 0.000 . 2 . . . . A 21 SER HB3 . 31207 1 117 . 1 . 1 22 22 ILE H H 1 7.545 0.001 . 1 . . . . A 22 ILE H . 31207 1 118 . 1 . 1 22 22 ILE HA H 1 4.004 0.000 . 1 . . . . A 22 ILE HA . 31207 1 119 . 1 . 1 22 22 ILE HB H 1 1.982 0.000 . 1 . . . . A 22 ILE HB . 31207 1 120 . 1 . 1 22 22 ILE HG12 H 1 1.338 0.000 . 2 . . . . A 22 ILE HG12 . 31207 1 121 . 1 . 1 22 22 ILE HG13 H 1 0.737 0.000 . 2 . . . . A 22 ILE HG13 . 31207 1 122 . 1 . 1 22 22 ILE HG21 H 1 0.784 0.000 . 1 . . . . A 22 ILE HG21 . 31207 1 123 . 1 . 1 22 22 ILE HG22 H 1 0.784 0.000 . 1 . . . . A 22 ILE HG22 . 31207 1 124 . 1 . 1 22 22 ILE HG23 H 1 0.784 0.000 . 1 . . . . A 22 ILE HG23 . 31207 1 125 . 1 . 1 22 22 ILE HD11 H 1 0.501 0.000 . 1 . . . . A 22 ILE HD11 . 31207 1 126 . 1 . 1 22 22 ILE HD12 H 1 0.501 0.000 . 1 . . . . A 22 ILE HD12 . 31207 1 127 . 1 . 1 22 22 ILE HD13 H 1 0.501 0.000 . 1 . . . . A 22 ILE HD13 . 31207 1 128 . 1 . 1 23 23 LYS H H 1 8.197 0.000 . 1 . . . . A 23 LYS H . 31207 1 129 . 1 . 1 23 23 LYS HA H 1 3.899 0.002 . 1 . . . . A 23 LYS HA . 31207 1 130 . 1 . 1 23 23 LYS HB2 H 1 1.733 0.000 . 2 . . . . A 23 LYS HB2 . 31207 1 131 . 1 . 1 23 23 LYS HB3 H 1 1.655 0.000 . 2 . . . . A 23 LYS HB3 . 31207 1 132 . 1 . 1 23 23 LYS HG2 H 1 1.329 0.004 . 2 . . . . A 23 LYS HG2 . 31207 1 133 . 1 . 1 23 23 LYS HG3 H 1 1.329 0.004 . 2 . . . . A 23 LYS HG3 . 31207 1 134 . 1 . 1 23 23 LYS HD2 H 1 1.439 0.001 . 2 . . . . A 23 LYS HD2 . 31207 1 135 . 1 . 1 23 23 LYS HD3 H 1 1.439 0.001 . 2 . . . . A 23 LYS HD3 . 31207 1 136 . 1 . 1 23 23 LYS HE2 H 1 2.962 0.000 . 2 . . . . A 23 LYS HE2 . 31207 1 137 . 1 . 1 23 23 LYS HE3 H 1 2.962 0.000 . 2 . . . . A 23 LYS HE3 . 31207 1 138 . 1 . 1 24 24 GLY H H 1 8.562 0.000 . 1 . . . . A 24 GLY H . 31207 1 139 . 1 . 1 24 24 GLY HA2 H 1 3.500 0.006 . 2 . . . . A 24 GLY HA2 . 31207 1 140 . 1 . 1 25 25 TYR H H 1 7.763 0.000 . 1 . . . . A 25 TYR H . 31207 1 141 . 1 . 1 25 25 TYR HA H 1 4.843 0.003 . 1 . . . . A 25 TYR HA . 31207 1 142 . 1 . 1 25 25 TYR HB2 H 1 3.220 0.000 . 2 . . . . A 25 TYR HB2 . 31207 1 143 . 1 . 1 25 25 TYR HB3 H 1 2.670 0.000 . 2 . . . . A 25 TYR HB3 . 31207 1 144 . 1 . 1 25 25 TYR HD1 H 1 6.988 0.001 . 3 . . . . A 25 TYR HD1 . 31207 1 145 . 1 . 1 25 25 TYR HD2 H 1 6.988 0.001 . 3 . . . . A 25 TYR HD2 . 31207 1 146 . 1 . 1 25 25 TYR HE1 H 1 6.684 0.000 . 3 . . . . A 25 TYR HE1 . 31207 1 147 . 1 . 1 25 25 TYR HE2 H 1 6.684 0.000 . 3 . . . . A 25 TYR HE2 . 31207 1 148 . 1 . 1 26 26 LYS H H 1 9.302 0.001 . 1 . . . . A 26 LYS H . 31207 1 149 . 1 . 1 26 26 LYS HA H 1 4.455 0.000 . 1 . . . . A 26 LYS HA . 31207 1 150 . 1 . 1 26 26 LYS HB2 H 1 1.858 0.000 . 2 . . . . A 26 LYS HB2 . 31207 1 151 . 1 . 1 26 26 LYS HB3 H 1 1.725 0.000 . 2 . . . . A 26 LYS HB3 . 31207 1 152 . 1 . 1 26 26 LYS HG2 H 1 1.464 0.000 . 2 . . . . A 26 LYS HG2 . 31207 1 153 . 1 . 1 26 26 LYS HG3 H 1 1.464 0.000 . 2 . . . . A 26 LYS HG3 . 31207 1 154 . 1 . 1 26 26 LYS HD2 H 1 1.772 0.000 . 2 . . . . A 26 LYS HD2 . 31207 1 155 . 1 . 1 26 26 LYS HD3 H 1 1.772 0.000 . 2 . . . . A 26 LYS HD3 . 31207 1 156 . 1 . 1 26 26 LYS HE2 H 1 3.069 0.001 . 2 . . . . A 26 LYS HE2 . 31207 1 157 . 1 . 1 26 26 LYS HE3 H 1 3.069 0.001 . 2 . . . . A 26 LYS HE3 . 31207 1 158 . 1 . 1 27 27 GLY H H 1 7.155 0.000 . 1 . . . . A 27 GLY H . 31207 1 159 . 1 . 1 27 27 GLY HA2 H 1 3.275 0.001 . 2 . . . . A 27 GLY HA2 . 31207 1 160 . 1 . 1 28 28 GLY H H 1 8.130 0.001 . 1 . . . . A 28 GLY H . 31207 1 161 . 1 . 1 28 28 GLY HA2 H 1 4.307 0.001 . 2 . . . . A 28 GLY HA2 . 31207 1 162 . 1 . 1 29 29 TYR H H 1 8.470 0.001 . 1 . . . . A 29 TYR H . 31207 1 163 . 1 . 1 29 29 TYR HA H 1 4.821 0.000 . 1 . . . . A 29 TYR HA . 31207 1 164 . 1 . 1 29 29 TYR HB2 H 1 3.256 0.001 . 2 . . . . A 29 TYR HB2 . 31207 1 165 . 1 . 1 29 29 TYR HB3 H 1 3.100 0.001 . 2 . . . . A 29 TYR HB3 . 31207 1 166 . 1 . 1 29 29 TYR HD1 H 1 7.028 0.000 . 3 . . . . A 29 TYR HD1 . 31207 1 167 . 1 . 1 29 29 TYR HD2 H 1 7.028 0.000 . 3 . . . . A 29 TYR HD2 . 31207 1 168 . 1 . 1 29 29 TYR HE1 H 1 6.682 0.000 . 3 . . . . A 29 TYR HE1 . 31207 1 169 . 1 . 1 29 29 TYR HE2 H 1 6.682 0.000 . 3 . . . . A 29 TYR HE2 . 31207 1 170 . 1 . 1 30 30 CYS H H 1 8.789 0.000 . 1 . . . . A 30 CYS H . 31207 1 171 . 1 . 1 30 30 CYS HA H 1 5.530 0.001 . 1 . . . . A 30 CYS HA . 31207 1 172 . 1 . 1 30 30 CYS HB2 H 1 2.855 0.002 . 2 . . . . A 30 CYS HB2 . 31207 1 173 . 1 . 1 30 30 CYS HB3 H 1 2.615 0.003 . 2 . . . . A 30 CYS HB3 . 31207 1 174 . 1 . 1 31 31 ALA H H 1 9.480 0.000 . 1 . . . . A 31 ALA H . 31207 1 175 . 1 . 1 31 31 ALA HA H 1 4.720 0.001 . 1 . . . . A 31 ALA HA . 31207 1 176 . 1 . 1 31 31 ALA HB1 H 1 1.471 0.000 . 1 . . . . A 31 ALA HB1 . 31207 1 177 . 1 . 1 31 31 ALA HB2 H 1 1.471 0.000 . 1 . . . . A 31 ALA HB2 . 31207 1 178 . 1 . 1 31 31 ALA HB3 H 1 1.471 0.000 . 1 . . . . A 31 ALA HB3 . 31207 1 179 . 1 . 1 32 32 LYS H H 1 8.868 0.000 . 1 . . . . A 32 LYS H . 31207 1 180 . 1 . 1 32 32 LYS HA H 1 4.002 0.001 . 1 . . . . A 32 LYS HA . 31207 1 181 . 1 . 1 32 32 LYS HB2 H 1 1.976 0.000 . 2 . . . . A 32 LYS HB2 . 31207 1 182 . 1 . 1 32 32 LYS HB3 H 1 1.861 0.001 . 2 . . . . A 32 LYS HB3 . 31207 1 183 . 1 . 1 32 32 LYS HG2 H 1 1.434 0.000 . 2 . . . . A 32 LYS HG2 . 31207 1 184 . 1 . 1 32 32 LYS HG3 H 1 1.434 0.000 . 2 . . . . A 32 LYS HG3 . 31207 1 185 . 1 . 1 32 32 LYS HD2 H 1 1.717 0.000 . 2 . . . . A 32 LYS HD2 . 31207 1 186 . 1 . 1 32 32 LYS HD3 H 1 1.497 0.002 . 2 . . . . A 32 LYS HD3 . 31207 1 187 . 1 . 1 32 32 LYS HE2 H 1 3.005 0.000 . 2 . . . . A 32 LYS HE2 . 31207 1 188 . 1 . 1 32 32 LYS HE3 H 1 3.005 0.000 . 2 . . . . A 32 LYS HE3 . 31207 1 189 . 1 . 1 33 33 GLY H H 1 8.793 0.000 . 1 . . . . A 33 GLY H . 31207 1 190 . 1 . 1 33 33 GLY HA2 H 1 3.666 0.002 . 2 . . . . A 33 GLY HA2 . 31207 1 191 . 1 . 1 34 34 GLY H H 1 7.600 0.000 . 1 . . . . A 34 GLY H . 31207 1 192 . 1 . 1 34 34 GLY HA2 H 1 3.203 0.000 . 2 . . . . A 34 GLY HA2 . 31207 1 193 . 1 . 1 35 35 PHE H H 1 7.600 0.001 . 1 . . . . A 35 PHE H . 31207 1 194 . 1 . 1 35 35 PHE HA H 1 4.346 0.001 . 1 . . . . A 35 PHE HA . 31207 1 195 . 1 . 1 35 35 PHE HB2 H 1 3.337 0.001 . 2 . . . . A 35 PHE HB2 . 31207 1 196 . 1 . 1 35 35 PHE HB3 H 1 2.744 0.001 . 2 . . . . A 35 PHE HB3 . 31207 1 197 . 1 . 1 35 35 PHE HD1 H 1 7.328 0.000 . 3 . . . . A 35 PHE HD1 . 31207 1 198 . 1 . 1 35 35 PHE HD2 H 1 7.328 0.000 . 3 . . . . A 35 PHE HD2 . 31207 1 199 . 1 . 1 35 35 PHE HE1 H 1 7.371 0.001 . 3 . . . . A 35 PHE HE1 . 31207 1 200 . 1 . 1 35 35 PHE HE2 H 1 7.371 0.001 . 3 . . . . A 35 PHE HE2 . 31207 1 201 . 1 . 1 36 36 VAL H H 1 7.640 0.001 . 1 . . . . A 36 VAL H . 31207 1 202 . 1 . 1 36 36 VAL HA H 1 4.449 0.000 . 1 . . . . A 36 VAL HA . 31207 1 203 . 1 . 1 36 36 VAL HB H 1 1.750 0.000 . 1 . . . . A 36 VAL HB . 31207 1 204 . 1 . 1 36 36 VAL HG11 H 1 0.835 0.000 . 2 . . . . A 36 VAL HG11 . 31207 1 205 . 1 . 1 36 36 VAL HG12 H 1 0.835 0.000 . 2 . . . . A 36 VAL HG12 . 31207 1 206 . 1 . 1 36 36 VAL HG13 H 1 0.835 0.000 . 2 . . . . A 36 VAL HG13 . 31207 1 207 . 1 . 1 36 36 VAL HG21 H 1 0.951 0.000 . 2 . . . . A 36 VAL HG21 . 31207 1 208 . 1 . 1 36 36 VAL HG22 H 1 0.951 0.000 . 2 . . . . A 36 VAL HG22 . 31207 1 209 . 1 . 1 36 36 VAL HG23 H 1 0.951 0.000 . 2 . . . . A 36 VAL HG23 . 31207 1 210 . 1 . 1 37 37 CYS H H 1 8.850 0.001 . 1 . . . . A 37 CYS H . 31207 1 211 . 1 . 1 37 37 CYS HA H 1 5.110 0.000 . 1 . . . . A 37 CYS HA . 31207 1 212 . 1 . 1 37 37 CYS HB2 H 1 3.268 0.000 . 2 . . . . A 37 CYS HB2 . 31207 1 213 . 1 . 1 37 37 CYS HB3 H 1 2.647 0.000 . 2 . . . . A 37 CYS HB3 . 31207 1 214 . 1 . 1 38 38 LYS H H 1 9.034 0.000 . 1 . . . . A 38 LYS H . 31207 1 215 . 1 . 1 38 38 LYS HA H 1 4.347 0.000 . 1 . . . . A 38 LYS HA . 31207 1 216 . 1 . 1 38 38 LYS HB2 H 1 1.583 0.001 . 2 . . . . A 38 LYS HB2 . 31207 1 217 . 1 . 1 38 38 LYS HB3 H 1 1.583 0.001 . 2 . . . . A 38 LYS HB3 . 31207 1 218 . 1 . 1 38 38 LYS HG2 H 1 1.243 0.000 . 2 . . . . A 38 LYS HG2 . 31207 1 219 . 1 . 1 38 38 LYS HG3 H 1 1.180 0.000 . 2 . . . . A 38 LYS HG3 . 31207 1 220 . 1 . 1 38 38 LYS HD2 H 1 1.625 0.000 . 2 . . . . A 38 LYS HD2 . 31207 1 221 . 1 . 1 38 38 LYS HD3 H 1 1.625 0.000 . 2 . . . . A 38 LYS HD3 . 31207 1 222 . 1 . 1 38 38 LYS HE2 H 1 3.004 0.000 . 2 . . . . A 38 LYS HE2 . 31207 1 223 . 1 . 1 38 38 LYS HE3 H 1 3.004 0.000 . 2 . . . . A 38 LYS HE3 . 31207 1 224 . 1 . 1 39 39 CYS H H 1 8.128 0.000 . 1 . . . . A 39 CYS H . 31207 1 225 . 1 . 1 39 39 CYS HA H 1 5.293 0.001 . 1 . . . . A 39 CYS HA . 31207 1 226 . 1 . 1 39 39 CYS HB2 H 1 1.966 0.000 . 2 . . . . A 39 CYS HB2 . 31207 1 227 . 1 . 1 39 39 CYS HB3 H 1 1.428 0.000 . 2 . . . . A 39 CYS HB3 . 31207 1 228 . 1 . 1 40 40 TYR H H 1 8.226 0.001 . 1 . . . . A 40 TYR H . 31207 1 229 . 1 . 1 40 40 TYR HA H 1 5.009 0.001 . 1 . . . . A 40 TYR HA . 31207 1 230 . 1 . 1 40 40 TYR HB2 H 1 3.218 0.001 . 2 . . . . A 40 TYR HB2 . 31207 1 231 . 1 . 1 40 40 TYR HB3 H 1 2.880 0.001 . 2 . . . . A 40 TYR HB3 . 31207 1 232 . 1 . 1 40 40 TYR HD1 H 1 7.017 0.000 . 3 . . . . A 40 TYR HD1 . 31207 1 233 . 1 . 1 40 40 TYR HD2 H 1 7.017 0.000 . 3 . . . . A 40 TYR HD2 . 31207 1 234 . 1 . 1 40 40 TYR HE1 H 1 6.690 0.000 . 3 . . . . A 40 TYR HE1 . 31207 1 235 . 1 . 1 40 40 TYR HE2 H 1 6.690 0.000 . 3 . . . . A 40 TYR HE2 . 31207 1 236 . 1 . 1 41 41 NH2 HN1 H 1 7.868 0.000 . 2 . . . . A 41 NH2 HN1 . 31207 1 237 . 1 . 1 41 41 NH2 HN2 H 1 8.210 0.000 . 2 . . . . A 41 NH2 HN2 . 31207 1 stop_ save_