data_30903 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30903 _Entry.Title ; Homotarsinin monomer - Htr-M ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-30 _Entry.Accession_date 2021-04-30 _Entry.Last_release_date 2021-07-09 _Entry.Original_release_date 2021-07-09 _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 R. Verly R. M. . . 30903 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30903 'antimicrobial peptide' . 30903 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30903 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 30903 '15N chemical shifts' 25 30903 '1H chemical shifts' 149 30903 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 . . 2021-07-12 . original BMRB . 30903 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MN3 'BMRB Entry Tracking System' 30903 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30903 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28102305 _Citation.DOI 10.1038/srep40854 _Citation.Full_citation . _Citation.Title ; Structure and membrane interactions of the homodimeric antibiotic peptide homotarsinin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 40854 _Citation.Page_last 40854 _Citation.Year 2017 _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 R. Verly R. M. . . 30903 1 2 J. Resende J. M. . . 30903 1 3 E. Junior E. F. . . 30903 1 4 M. 'de Magalhaes' M. T. . . 30903 1 5 C. Guimaraes C. F. . . 30903 1 6 V. Munhoz V. H. . . 30903 1 7 M. Bemquerer M. P. . . 30903 1 8 F. Almeida F. C. . . 30903 1 9 M. Santoro M. M. . . 30903 1 10 D. Pilo-Veloso D. . . . 30903 1 11 B. Bechinger B. . . . 30903 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30903 _Assembly.ID 1 _Assembly.Name Homotarsinin _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 . . . . . . 30903 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30903 _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 ; NLVSDIIGSKKHMEKLISII KKCRX ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2759.427 _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 . ASN . 30903 1 2 . LEU . 30903 1 3 . VAL . 30903 1 4 . SER . 30903 1 5 . ASP . 30903 1 6 . ILE . 30903 1 7 . ILE . 30903 1 8 . GLY . 30903 1 9 . SER . 30903 1 10 . LYS . 30903 1 11 . LYS . 30903 1 12 . HIS . 30903 1 13 . MET . 30903 1 14 . GLU . 30903 1 15 . LYS . 30903 1 16 . LEU . 30903 1 17 . ILE . 30903 1 18 . SER . 30903 1 19 . ILE . 30903 1 20 . ILE . 30903 1 21 . LYS . 30903 1 22 . LYS . 30903 1 23 . CYS . 30903 1 24 . ARG . 30903 1 25 . NH2 . 30903 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 . ASN 1 1 30903 1 . LEU 2 2 30903 1 . VAL 3 3 30903 1 . SER 4 4 30903 1 . ASP 5 5 30903 1 . ILE 6 6 30903 1 . ILE 7 7 30903 1 . GLY 8 8 30903 1 . SER 9 9 30903 1 . LYS 10 10 30903 1 . LYS 11 11 30903 1 . HIS 12 12 30903 1 . MET 13 13 30903 1 . GLU 14 14 30903 1 . LYS 15 15 30903 1 . LEU 16 16 30903 1 . ILE 17 17 30903 1 . SER 18 18 30903 1 . ILE 19 19 30903 1 . ILE 20 20 30903 1 . LYS 21 21 30903 1 . LYS 22 22 30903 1 . CYS 23 23 30903 1 . ARG 24 24 30903 1 . NH2 25 25 30903 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 30903 _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 . 306084 organism . 'Phyllomedusa tarsius' 'Brownbelly leaf frog' . . Eukaryota Metazoa Phyllomedusa tarsius . . . . . . . . . . . . . 30903 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 30903 _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' . . . . . . . . . . . . . . . . 30903 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 30903 _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 30903 NH2 N SMILES ACDLabs 10.04 30903 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30903 NH2 [NH2] SMILES CACTVS 3.341 30903 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30903 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30903 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30903 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 30903 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 . 30903 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30903 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30903 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 . 30903 NH2 2 . SING N HN2 N N 2 . 30903 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30903 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4.0 mM Htr-M, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 Htr-M 'natural abundance' . . 1 $entity_1 . . 4.0 . . mM . . . . 30903 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 30903 _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' 0 . 'Not defined' 30903 1 pH 7.0 . pH* 30903 1 pressure 1 . atm 30903 1 temperature 298 . K 30903 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30903 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30903 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30903 1 'structure calculation' . 30903 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30903 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30903 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30903 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30903 _Software.ID 3 _Software.Type . _Software.Name 'PROCHECK / PROCHECK-NMR' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 30903 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30903 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30903 _Software.ID 4 _Software.Type . _Software.Name QUEEN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . 30903 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30903 4 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 30903 _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 600 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 30903 _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' . 600 . . . 30903 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 30903 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30903 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30903 1 3 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30903 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30903 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 30903 _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 C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 30903 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30903 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 30903 _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 NOESY' . . . 30903 1 2 '2D 1H-1H TOCSY' . . . 30903 1 3 '2D 1H-15N HSQC NH2 only' . . . 30903 1 4 '2D 1H-13C HSQC' . . . 30903 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 ASN H H 1 8.288 0.0 . 1 . . . . A 1 ASN H1 . 30903 1 2 . 1 . 1 1 1 ASN HA H 1 4.59 0.0 . 1 . . . . A 1 ASN HA . 30903 1 3 . 1 . 1 1 1 ASN HB2 H 1 2.718 0.0 . 2 . . . . A 1 ASN HB2 . 30903 1 4 . 1 . 1 1 1 ASN HB3 H 1 3.079 0.0 . 2 . . . . A 1 ASN HB3 . 30903 1 5 . 1 . 1 1 1 ASN HD21 H 1 7.682 0.0 . 2 . . . . A 1 ASN HD21 . 30903 1 6 . 1 . 1 1 1 ASN HD22 H 1 6.567 0.0 . 2 . . . . A 1 ASN HD22 . 30903 1 7 . 1 . 1 1 1 ASN CA C 13 53.411 0.0 . 1 . . . . A 1 ASN CA . 30903 1 8 . 1 . 1 1 1 ASN CB C 13 34.757 0.0 . 1 . . . . A 1 ASN CB . 30903 1 9 . 1 . 1 1 1 ASN N N 15 126.431 0.0 . 1 . . . . A 1 ASN N . 30903 1 10 . 1 . 1 1 1 ASN ND2 N 15 58.205 0.0 . 1 . . . . A 1 ASN ND2 . 30903 1 11 . 1 . 1 2 2 LEU H H 1 7.297 0.0 . 1 . . . . A 2 LEU H . 30903 1 12 . 1 . 1 2 2 LEU HA H 1 3.792 0.0 . 1 . . . . A 2 LEU HA . 30903 1 13 . 1 . 1 2 2 LEU HB3 H 1 2.137 0.0 . 2 . . . . A 2 LEU HB3 . 30903 1 14 . 1 . 1 2 2 LEU HG H 1 1.287 0.0 . 1 . . . . A 2 LEU HG . 30903 1 15 . 1 . 1 2 2 LEU HD11 H 1 0.968 0.0 . 2 . . . . A 2 LEU HD11 . 30903 1 16 . 1 . 1 2 2 LEU HD12 H 1 0.968 0.0 . 2 . . . . A 2 LEU HD12 . 30903 1 17 . 1 . 1 2 2 LEU HD13 H 1 0.968 0.0 . 2 . . . . A 2 LEU HD13 . 30903 1 18 . 1 . 1 2 2 LEU CA C 13 59.59 0.0 . 1 . . . . A 2 LEU CA . 30903 1 19 . 1 . 1 2 2 LEU CB C 13 43.071 0.0 . 1 . . . . A 2 LEU CB . 30903 1 20 . 1 . 1 2 2 LEU CG C 13 27.649 0.0 . 1 . . . . A 2 LEU CG . 30903 1 21 . 1 . 1 2 2 LEU CD1 C 13 24.011 0.0 . 1 . . . . A 2 LEU CD1 . 30903 1 22 . 1 . 1 2 2 LEU N N 15 118.848 0.0 . 1 . . . . A 2 LEU N . 30903 1 23 . 1 . 1 3 3 VAL H H 1 7.135 0.0 . 1 . . . . A 3 VAL H . 30903 1 24 . 1 . 1 3 3 VAL HA H 1 3.704 0.0 . 1 . . . . A 3 VAL HA . 30903 1 25 . 1 . 1 3 3 VAL HB H 1 2.099 0.0 . 1 . . . . A 3 VAL HB . 30903 1 26 . 1 . 1 3 3 VAL HG11 H 1 1.066 0.0 . 2 . . . . A 3 VAL HG11 . 30903 1 27 . 1 . 1 3 3 VAL HG12 H 1 1.066 0.0 . 2 . . . . A 3 VAL HG12 . 30903 1 28 . 1 . 1 3 3 VAL HG13 H 1 1.066 0.0 . 2 . . . . A 3 VAL HG13 . 30903 1 29 . 1 . 1 3 3 VAL HG21 H 1 0.997 0.0 . 2 . . . . A 3 VAL HG21 . 30903 1 30 . 1 . 1 3 3 VAL HG22 H 1 0.997 0.0 . 2 . . . . A 3 VAL HG22 . 30903 1 31 . 1 . 1 3 3 VAL HG23 H 1 0.997 0.0 . 2 . . . . A 3 VAL HG23 . 30903 1 32 . 1 . 1 3 3 VAL CA C 13 64.553 0.0 . 1 . . . . A 3 VAL CA . 30903 1 33 . 1 . 1 3 3 VAL CB C 13 35.566 0.0 . 1 . . . . A 3 VAL CB . 30903 1 34 . 1 . 1 3 3 VAL CG1 C 13 21.172 0.0 . 1 . . . . A 3 VAL CG1 . 30903 1 35 . 1 . 1 3 3 VAL CG2 C 13 21.221 0.0 . 1 . . . . A 3 VAL CG2 . 30903 1 36 . 1 . 1 3 3 VAL N N 15 116.018 0.0 . 1 . . . . A 3 VAL N . 30903 1 37 . 1 . 1 4 4 SER H H 1 8.205 0.0 . 1 . . . . A 4 SER H . 30903 1 38 . 1 . 1 4 4 SER HA H 1 4.131 0.0 . 1 . . . . A 4 SER HA . 30903 1 39 . 1 . 1 4 4 SER HB3 H 1 3.901 0.0 . 2 . . . . A 4 SER HB3 . 30903 1 40 . 1 . 1 4 4 SER CA C 13 61.647 0.0 . 1 . . . . A 4 SER CA . 30903 1 41 . 1 . 1 4 4 SER CB C 13 63.8 0.0 . 1 . . . . A 4 SER CB . 30903 1 42 . 1 . 1 4 4 SER N N 15 114.916 0.0 . 1 . . . . A 4 SER N . 30903 1 43 . 1 . 1 5 5 ASP H H 1 8.285 0.0 . 1 . . . . A 5 ASP H . 30903 1 44 . 1 . 1 5 5 ASP HA H 1 4.584 0.0 . 1 . . . . A 5 ASP HA . 30903 1 45 . 1 . 1 5 5 ASP HB2 H 1 2.713 0.0 . 2 . . . . A 5 ASP HB2 . 30903 1 46 . 1 . 1 5 5 ASP HB3 H 1 3.077 0.0 . 2 . . . . A 5 ASP HB3 . 30903 1 47 . 1 . 1 5 5 ASP CA C 13 58.044 0.0 . 1 . . . . A 5 ASP CA . 30903 1 48 . 1 . 1 5 5 ASP CB C 13 39.353 0.0 . 1 . . . . A 5 ASP CB . 30903 1 49 . 1 . 1 5 5 ASP N N 15 122.69 0.0 . 1 . . . . A 5 ASP N . 30903 1 50 . 1 . 1 6 6 ILE H H 1 8.395 0.0 . 1 . . . . A 6 ILE H . 30903 1 51 . 1 . 1 6 6 ILE HA H 1 3.801 0.0 . 1 . . . . A 6 ILE HA . 30903 1 52 . 1 . 1 6 6 ILE HB H 1 2.132 0.0 . 1 . . . . A 6 ILE HB . 30903 1 53 . 1 . 1 6 6 ILE HG13 H 1 1.218 0.0 . 9 . . . . A 6 ILE HG13 . 30903 1 54 . 1 . 1 6 6 ILE HG21 H 1 0.97 0.0 . 1 . . . . A 6 ILE HG21 . 30903 1 55 . 1 . 1 6 6 ILE HG22 H 1 0.97 0.0 . 1 . . . . A 6 ILE HG22 . 30903 1 56 . 1 . 1 6 6 ILE HG23 H 1 0.97 0.0 . 1 . . . . A 6 ILE HG23 . 30903 1 57 . 1 . 1 6 6 ILE HD11 H 1 0.867 0.0 . 1 . . . . A 6 ILE HD11 . 30903 1 58 . 1 . 1 6 6 ILE HD12 H 1 0.867 0.0 . 1 . . . . A 6 ILE HD12 . 30903 1 59 . 1 . 1 6 6 ILE HD13 H 1 0.867 0.0 . 1 . . . . A 6 ILE HD13 . 30903 1 60 . 1 . 1 6 6 ILE CA C 13 68.973 0.0 . 1 . . . . A 6 ILE CA . 30903 1 61 . 1 . 1 6 6 ILE CB C 13 39.511 0.0 . 1 . . . . A 6 ILE CB . 30903 1 62 . 1 . 1 6 6 ILE CG1 C 13 29.258 0.0 . 1 . . . . A 6 ILE CG1 . 30903 1 63 . 1 . 1 6 6 ILE CG2 C 13 17.907 0.0 . 1 . . . . A 6 ILE CG2 . 30903 1 64 . 1 . 1 6 6 ILE CD1 C 13 14.452 0.0 . 1 . . . . A 6 ILE CD1 . 30903 1 65 . 1 . 1 6 6 ILE N N 15 124.621 0.0 . 1 . . . . A 6 ILE N . 30903 1 66 . 1 . 1 7 7 ILE H H 1 8.586 0.0 . 1 . . . . A 7 ILE H . 30903 1 67 . 1 . 1 7 7 ILE HA H 1 3.744 0.0 . 1 . . . . A 7 ILE HA . 30903 1 68 . 1 . 1 7 7 ILE HB H 1 1.829 0.0 . 1 . . . . A 7 ILE HB . 30903 1 69 . 1 . 1 7 7 ILE HG13 H 1 1.145 0.0 . 9 . . . . A 7 ILE HG13 . 30903 1 70 . 1 . 1 7 7 ILE HG21 H 1 0.947 0.0 . 1 . . . . A 7 ILE HG21 . 30903 1 71 . 1 . 1 7 7 ILE HG22 H 1 0.947 0.0 . 1 . . . . A 7 ILE HG22 . 30903 1 72 . 1 . 1 7 7 ILE HG23 H 1 0.947 0.0 . 1 . . . . A 7 ILE HG23 . 30903 1 73 . 1 . 1 7 7 ILE HD11 H 1 0.897 0.0 . 1 . . . . A 7 ILE HD11 . 30903 1 74 . 1 . 1 7 7 ILE HD12 H 1 0.897 0.0 . 1 . . . . A 7 ILE HD12 . 30903 1 75 . 1 . 1 7 7 ILE HD13 H 1 0.897 0.0 . 1 . . . . A 7 ILE HD13 . 30903 1 76 . 1 . 1 7 7 ILE CA C 13 67.282 0.0 . 1 . . . . A 7 ILE CA . 30903 1 77 . 1 . 1 7 7 ILE CB C 13 38.65 0.0 . 1 . . . . A 7 ILE CB . 30903 1 78 . 1 . 1 7 7 ILE CG1 C 13 29.033 0.0 . 1 . . . . A 7 ILE CG1 . 30903 1 79 . 1 . 1 7 7 ILE CG2 C 13 18.1 0.0 . 1 . . . . A 7 ILE CG2 . 30903 1 80 . 1 . 1 7 7 ILE CD1 C 13 14.947 0.0 . 1 . . . . A 7 ILE CD1 . 30903 1 81 . 1 . 1 7 7 ILE N N 15 121.417 0.0 . 1 . . . . A 7 ILE N . 30903 1 82 . 1 . 1 8 8 GLY H H 1 8.667 0.0 . 1 . . . . A 8 GLY H . 30903 1 83 . 1 . 1 8 8 GLY HA2 H 1 3.883 0.0 . 2 . . . . A 8 GLY HA2 . 30903 1 84 . 1 . 1 8 8 GLY HA3 H 1 4.078 0.0 . 2 . . . . A 8 GLY HA3 . 30903 1 85 . 1 . 1 8 8 GLY CA C 13 44.75 0.0 . 1 . . . . A 8 GLY CA . 30903 1 86 . 1 . 1 8 8 GLY N N 15 107.306 0.0 . 1 . . . . A 8 GLY N . 30903 1 87 . 1 . 1 9 9 SER H H 1 8.188 0.0 . 1 . . . . A 9 SER H . 30903 1 88 . 1 . 1 9 9 SER HA H 1 4.398 0.0 . 1 . . . . A 9 SER HA . 30903 1 89 . 1 . 1 9 9 SER HB3 H 1 4.222 0.0 . 2 . . . . A 9 SER HB3 . 30903 1 90 . 1 . 1 9 9 SER CA C 13 61.399 0.0 . 1 . . . . A 9 SER CA . 30903 1 91 . 1 . 1 9 9 SER CB C 13 63.269 0.0 . 1 . . . . A 9 SER CB . 30903 1 92 . 1 . 1 9 9 SER N N 15 119.301 0.0 . 1 . . . . A 9 SER N . 30903 1 93 . 1 . 1 10 10 LYS H H 1 8.307 0.0 . 1 . . . . A 10 LYS H . 30903 1 94 . 1 . 1 10 10 LYS HA H 1 4.162 0.0 . 1 . . . . A 10 LYS HA . 30903 1 95 . 1 . 1 10 10 LYS HB3 H 1 2.076 0.0 . 2 . . . . A 10 LYS HB3 . 30903 1 96 . 1 . 1 10 10 LYS HG3 H 1 1.418 0.0 . 2 . . . . A 10 LYS HG3 . 30903 1 97 . 1 . 1 10 10 LYS HD3 H 1 1.673 0.0 . 2 . . . . A 10 LYS HD3 . 30903 1 98 . 1 . 1 10 10 LYS HE3 H 1 3.006 0.0 . 2 . . . . A 10 LYS HE3 . 30903 1 99 . 1 . 1 10 10 LYS CA C 13 59.767 0.0 . 1 . . . . A 10 LYS CA . 30903 1 100 . 1 . 1 10 10 LYS CB C 13 33.079 0.0 . 1 . . . . A 10 LYS CB . 30903 1 101 . 1 . 1 10 10 LYS CG C 13 27.003 0.0 . 1 . . . . A 10 LYS CG . 30903 1 102 . 1 . 1 10 10 LYS CD C 13 29.771 0.0 . 1 . . . . A 10 LYS CD . 30903 1 103 . 1 . 1 10 10 LYS CE C 13 42.726 0.0 . 1 . . . . A 10 LYS CE . 30903 1 104 . 1 . 1 10 10 LYS N N 15 125.111 0.0 . 1 . . . . A 10 LYS N . 30903 1 105 . 1 . 1 11 11 LYS H H 1 8.571 0.0 . 1 . . . . A 11 LYS H . 30903 1 106 . 1 . 1 11 11 LYS HA H 1 4.198 0.0 . 1 . . . . A 11 LYS HA . 30903 1 107 . 1 . 1 11 11 LYS HB3 H 1 1.944 0.0 . 2 . . . . A 11 LYS HB3 . 30903 1 108 . 1 . 1 11 11 LYS HG3 H 1 1.584 0.0 . 2 . . . . A 11 LYS HG3 . 30903 1 109 . 1 . 1 11 11 LYS HD3 H 1 1.755 0.0 . 2 . . . . A 11 LYS HD3 . 30903 1 110 . 1 . 1 11 11 LYS HE3 H 1 3.028 0.0 . 2 . . . . A 11 LYS HE3 . 30903 1 111 . 1 . 1 11 11 LYS CA C 13 57.7 0.0 . 1 . . . . A 11 LYS CA . 30903 1 112 . 1 . 1 11 11 LYS CB C 13 33.146 0.0 . 1 . . . . A 11 LYS CB . 30903 1 113 . 1 . 1 11 11 LYS CG C 13 27.04 0.0 . 1 . . . . A 11 LYS CG . 30903 1 114 . 1 . 1 11 11 LYS CD C 13 29.088 0.0 . 1 . . . . A 11 LYS CD . 30903 1 115 . 1 . 1 11 11 LYS CE C 13 43.834 0.0 . 1 . . . . A 11 LYS CE . 30903 1 116 . 1 . 1 11 11 LYS N N 15 119.093 0.0 . 1 . . . . A 11 LYS N . 30903 1 117 . 1 . 1 12 12 HIS H H 1 8.238 0.0 . 1 . . . . A 12 HIS H . 30903 1 118 . 1 . 1 12 12 HIS HA H 1 4.423 0.0 . 1 . . . . A 12 HIS HA . 30903 1 119 . 1 . 1 12 12 HIS HB3 H 1 3.365 0.0 . 2 . . . . A 12 HIS HB3 . 30903 1 120 . 1 . 1 12 12 HIS CA C 13 57.814 0.0 . 1 . . . . A 12 HIS CA . 30903 1 121 . 1 . 1 12 12 HIS CB C 13 30.14 0.0 . 1 . . . . A 12 HIS CB . 30903 1 122 . 1 . 1 12 12 HIS N N 15 121.531 0.0 . 1 . . . . A 12 HIS N . 30903 1 123 . 1 . 1 13 13 MET H H 1 8.311 0.0 . 1 . . . . A 13 MET H . 30903 1 124 . 1 . 1 13 13 MET HA H 1 4.344 0.0 . 1 . . . . A 13 MET HA . 30903 1 125 . 1 . 1 13 13 MET HB2 H 1 2.354 0.0 . 2 . . . . A 13 MET HB2 . 30903 1 126 . 1 . 1 13 13 MET HB3 H 1 2.248 0.0 . 2 . . . . A 13 MET HB3 . 30903 1 127 . 1 . 1 13 13 MET HG3 H 1 2.749 0.0 . 2 . . . . A 13 MET HG3 . 30903 1 128 . 1 . 1 13 13 MET CA C 13 57.283 0.0 . 1 . . . . A 13 MET CA . 30903 1 129 . 1 . 1 13 13 MET CB C 13 32.687 0.0 . 1 . . . . A 13 MET CB . 30903 1 130 . 1 . 1 13 13 MET CG C 13 33.273 0.0 . 1 . . . . A 13 MET CG . 30903 1 131 . 1 . 1 13 13 MET N N 15 119.565 0.0 . 1 . . . . A 13 MET N . 30903 1 132 . 1 . 1 14 14 GLU H H 1 8.484 0.0 . 1 . . . . A 14 GLU H . 30903 1 133 . 1 . 1 14 14 GLU HA H 1 3.979 0.0 . 1 . . . . A 14 GLU HA . 30903 1 134 . 1 . 1 14 14 GLU HB2 H 1 2.148 0.0 . 2 . . . . A 14 GLU HB2 . 30903 1 135 . 1 . 1 14 14 GLU HB3 H 1 2.29 0.0 . 2 . . . . A 14 GLU HB3 . 30903 1 136 . 1 . 1 14 14 GLU HG3 H 1 2.68 0.0 . 2 . . . . A 14 GLU HG3 . 30903 1 137 . 1 . 1 14 14 GLU CA C 13 59.59 0.0 . 1 . . . . A 14 GLU CA . 30903 1 138 . 1 . 1 14 14 GLU CB C 13 36.669 0.0 . 1 . . . . A 14 GLU CB . 30903 1 139 . 1 . 1 14 14 GLU CG C 13 37.608 0.0 . 1 . . . . A 14 GLU CG . 30903 1 140 . 1 . 1 14 14 GLU N N 15 118.704 0.0 . 1 . . . . A 14 GLU N . 30903 1 141 . 1 . 1 15 15 LYS H H 1 8.146 0.0 . 1 . . . . A 15 LYS H . 30903 1 142 . 1 . 1 15 15 LYS HA H 1 4.131 0.0 . 1 . . . . A 15 LYS HA . 30903 1 143 . 1 . 1 15 15 LYS HB2 H 1 1.897 0.0 . 2 . . . . A 15 LYS HB2 . 30903 1 144 . 1 . 1 15 15 LYS HB3 H 1 2.066 0.0 . 2 . . . . A 15 LYS HB3 . 30903 1 145 . 1 . 1 15 15 LYS HG3 H 1 1.537 0.0 . 2 . . . . A 15 LYS HG3 . 30903 1 146 . 1 . 1 15 15 LYS HD3 H 1 1.738 0.0 . 2 . . . . A 15 LYS HD3 . 30903 1 147 . 1 . 1 15 15 LYS HE3 H 1 2.98 0.0 . 2 . . . . A 15 LYS HE3 . 30903 1 148 . 1 . 1 15 15 LYS CA C 13 60.728 0.0 . 1 . . . . A 15 LYS CA . 30903 1 149 . 1 . 1 15 15 LYS CB C 13 32.041 0.0 . 1 . . . . A 15 LYS CB . 30903 1 150 . 1 . 1 15 15 LYS CG C 13 25.988 0.0 . 1 . . . . A 15 LYS CG . 30903 1 151 . 1 . 1 15 15 LYS CD C 13 29.587 0.0 . 1 . . . . A 15 LYS CD . 30903 1 152 . 1 . 1 15 15 LYS CE C 13 44.5 0.0 . 1 . . . . A 15 LYS CE . 30903 1 153 . 1 . 1 15 15 LYS N N 15 121.972 0.0 . 1 . . . . A 15 LYS N . 30903 1 154 . 1 . 1 16 16 LEU H H 1 7.894 0.0 . 1 . . . . A 16 LEU H . 30903 1 155 . 1 . 1 16 16 LEU HA H 1 4.121 0.0 . 1 . . . . A 16 LEU HA . 30903 1 156 . 1 . 1 16 16 LEU HB3 H 1 2.061 0.0 . 2 . . . . A 16 LEU HB3 . 30903 1 157 . 1 . 1 16 16 LEU HG H 1 1.359 0.0 . 1 . . . . A 16 LEU HG . 30903 1 158 . 1 . 1 16 16 LEU HD11 H 1 0.95 0.0 . 2 . . . . A 16 LEU HD11 . 30903 1 159 . 1 . 1 16 16 LEU HD12 H 1 0.95 0.0 . 2 . . . . A 16 LEU HD12 . 30903 1 160 . 1 . 1 16 16 LEU HD13 H 1 0.95 0.0 . 2 . . . . A 16 LEU HD13 . 30903 1 161 . 1 . 1 16 16 LEU CA C 13 59.393 0.0 . 1 . . . . A 16 LEU CA . 30903 1 162 . 1 . 1 16 16 LEU CB C 13 42.552 0.0 . 1 . . . . A 16 LEU CB . 30903 1 163 . 1 . 1 16 16 LEU CG C 13 28.239 0.0 . 1 . . . . A 16 LEU CG . 30903 1 164 . 1 . 1 16 16 LEU CD1 C 13 24.98 0.0 . 1 . . . . A 16 LEU CD1 . 30903 1 165 . 1 . 1 16 16 LEU N N 15 121.313 0.0 . 1 . . . . A 16 LEU N . 30903 1 166 . 1 . 1 17 17 ILE H H 1 8.651 0.0 . 1 . . . . A 17 ILE H . 30903 1 167 . 1 . 1 17 17 ILE HA H 1 3.745 0.0 . 1 . . . . A 17 ILE HA . 30903 1 168 . 1 . 1 17 17 ILE HB H 1 1.994 0.0 . 1 . . . . A 17 ILE HB . 30903 1 169 . 1 . 1 17 17 ILE HG13 H 1 1.284 0.0 . 9 . . . . A 17 ILE HG13 . 30903 1 170 . 1 . 1 17 17 ILE HG21 H 1 0.946 0.0 . 1 . . . . A 17 ILE HG21 . 30903 1 171 . 1 . 1 17 17 ILE HG22 H 1 0.946 0.0 . 1 . . . . A 17 ILE HG22 . 30903 1 172 . 1 . 1 17 17 ILE HG23 H 1 0.946 0.0 . 1 . . . . A 17 ILE HG23 . 30903 1 173 . 1 . 1 17 17 ILE HD11 H 1 0.857 0.0 . 1 . . . . A 17 ILE HD11 . 30903 1 174 . 1 . 1 17 17 ILE HD12 H 1 0.857 0.0 . 1 . . . . A 17 ILE HD12 . 30903 1 175 . 1 . 1 17 17 ILE HD13 H 1 0.857 0.0 . 1 . . . . A 17 ILE HD13 . 30903 1 176 . 1 . 1 17 17 ILE CA C 13 65.883 0.0 . 1 . . . . A 17 ILE CA . 30903 1 177 . 1 . 1 17 17 ILE CB C 13 38.83 0.0 . 1 . . . . A 17 ILE CB . 30903 1 178 . 1 . 1 17 17 ILE CG1 C 13 30.883 0.0 . 1 . . . . A 17 ILE CG1 . 30903 1 179 . 1 . 1 17 17 ILE CG2 C 13 17.23 0.0 . 1 . . . . A 17 ILE CG2 . 30903 1 180 . 1 . 1 17 17 ILE CD1 C 13 13.07 0.0 . 1 . . . . A 17 ILE CD1 . 30903 1 181 . 1 . 1 17 17 ILE N N 15 118.752 0.0 . 1 . . . . A 17 ILE N . 30903 1 182 . 1 . 1 18 18 SER H H 1 7.934 0.0 . 1 . . . . A 18 SER H . 30903 1 183 . 1 . 1 18 18 SER HA H 1 4.206 0.0 . 1 . . . . A 18 SER HA . 30903 1 184 . 1 . 1 18 18 SER HB3 H 1 4.069 0.0 . 2 . . . . A 18 SER HB3 . 30903 1 185 . 1 . 1 18 18 SER CA C 13 61.087 0.0 . 1 . . . . A 18 SER CA . 30903 1 186 . 1 . 1 18 18 SER CB C 13 62.436 0.0 . 1 . . . . A 18 SER CB . 30903 1 187 . 1 . 1 18 18 SER N N 15 115.874 0.0 . 1 . . . . A 18 SER N . 30903 1 188 . 1 . 1 19 19 ILE H H 1 7.987 0.0 . 1 . . . . A 19 ILE H . 30903 1 189 . 1 . 1 19 19 ILE HA H 1 3.828 0.0 . 1 . . . . A 19 ILE HA . 30903 1 190 . 1 . 1 19 19 ILE HB H 1 2.203 0.0 . 1 . . . . A 19 ILE HB . 30903 1 191 . 1 . 1 19 19 ILE HG13 H 1 1.408 0.0 . 9 . . . . A 19 ILE HG13 . 30903 1 192 . 1 . 1 19 19 ILE HG21 H 1 1.161 0.0 . 1 . . . . A 19 ILE HG21 . 30903 1 193 . 1 . 1 19 19 ILE HG22 H 1 1.161 0.0 . 1 . . . . A 19 ILE HG22 . 30903 1 194 . 1 . 1 19 19 ILE HG23 H 1 1.161 0.0 . 1 . . . . A 19 ILE HG23 . 30903 1 195 . 1 . 1 19 19 ILE HD11 H 1 0.985 0.0 . 1 . . . . A 19 ILE HD11 . 30903 1 196 . 1 . 1 19 19 ILE HD12 H 1 0.985 0.0 . 1 . . . . A 19 ILE HD12 . 30903 1 197 . 1 . 1 19 19 ILE HD13 H 1 0.985 0.0 . 1 . . . . A 19 ILE HD13 . 30903 1 198 . 1 . 1 19 19 ILE CA C 13 66.454 0.0 . 1 . . . . A 19 ILE CA . 30903 1 199 . 1 . 1 19 19 ILE CB C 13 39.405 0.0 . 1 . . . . A 19 ILE CB . 30903 1 200 . 1 . 1 19 19 ILE CG1 C 13 31.04 0.0 . 1 . . . . A 19 ILE CG1 . 30903 1 201 . 1 . 1 19 19 ILE CG2 C 13 17.905 0.0 . 1 . . . . A 19 ILE CG2 . 30903 1 202 . 1 . 1 19 19 ILE CD1 C 13 13.22 0.0 . 1 . . . . A 19 ILE CD1 . 30903 1 203 . 1 . 1 19 19 ILE N N 15 124.897 0.0 . 1 . . . . A 19 ILE N . 30903 1 204 . 1 . 1 20 20 ILE H H 1 8.522 0.0 . 1 . . . . A 20 ILE H . 30903 1 205 . 1 . 1 20 20 ILE HA H 1 3.664 0.0 . 1 . . . . A 20 ILE HA . 30903 1 206 . 1 . 1 20 20 ILE HB H 1 2.044 0.0 . 1 . . . . A 20 ILE HB . 30903 1 207 . 1 . 1 20 20 ILE HG13 H 1 1.167 0.0 . 9 . . . . A 20 ILE HG13 . 30903 1 208 . 1 . 1 20 20 ILE HG21 H 1 0.947 0.0 . 1 . . . . A 20 ILE HG21 . 30903 1 209 . 1 . 1 20 20 ILE HG22 H 1 0.947 0.0 . 1 . . . . A 20 ILE HG22 . 30903 1 210 . 1 . 1 20 20 ILE HG23 H 1 0.947 0.0 . 1 . . . . A 20 ILE HG23 . 30903 1 211 . 1 . 1 20 20 ILE HD11 H 1 0.893 0.0 . 1 . . . . A 20 ILE HD11 . 30903 1 212 . 1 . 1 20 20 ILE HD12 H 1 0.893 0.0 . 1 . . . . A 20 ILE HD12 . 30903 1 213 . 1 . 1 20 20 ILE HD13 H 1 0.893 0.0 . 1 . . . . A 20 ILE HD13 . 30903 1 214 . 1 . 1 20 20 ILE CA C 13 69.019 0.0 . 1 . . . . A 20 ILE CA . 30903 1 215 . 1 . 1 20 20 ILE CB C 13 38.65 0.0 . 1 . . . . A 20 ILE CB . 30903 1 216 . 1 . 1 20 20 ILE CG1 C 13 30.183 0.0 . 1 . . . . A 20 ILE CG1 . 30903 1 217 . 1 . 1 20 20 ILE CG2 C 13 18.25 0.0 . 1 . . . . A 20 ILE CG2 . 30903 1 218 . 1 . 1 20 20 ILE CD1 C 13 14.12 0.0 . 1 . . . . A 20 ILE CD1 . 30903 1 219 . 1 . 1 20 20 ILE N N 15 122.89 0.0 . 1 . . . . A 20 ILE N . 30903 1 220 . 1 . 1 21 21 LYS H H 1 8.692 0.0 . 1 . . . . A 21 LYS H . 30903 1 221 . 1 . 1 21 21 LYS HA H 1 4.003 0.0 . 1 . . . . A 21 LYS HA . 30903 1 222 . 1 . 1 21 21 LYS HB3 H 1 2.019 0.0 . 2 . . . . A 21 LYS HB3 . 30903 1 223 . 1 . 1 21 21 LYS HG3 H 1 1.462 0.0 . 2 . . . . A 21 LYS HG3 . 30903 1 224 . 1 . 1 21 21 LYS HD3 H 1 1.724 0.0 . 2 . . . . A 21 LYS HD3 . 30903 1 225 . 1 . 1 21 21 LYS HE3 H 1 3.026 0.0 . 2 . . . . A 21 LYS HE3 . 30903 1 226 . 1 . 1 21 21 LYS CA C 13 61.124 0.0 . 1 . . . . A 21 LYS CA . 30903 1 227 . 1 . 1 21 21 LYS CB C 13 34.003 0.0 . 1 . . . . A 21 LYS CB . 30903 1 228 . 1 . 1 21 21 LYS CG C 13 26.062 0.0 . 1 . . . . A 21 LYS CG . 30903 1 229 . 1 . 1 21 21 LYS CD C 13 30.878 0.0 . 1 . . . . A 21 LYS CD . 30903 1 230 . 1 . 1 21 21 LYS CE C 13 41.644 0.0 . 1 . . . . A 21 LYS CE . 30903 1 231 . 1 . 1 21 21 LYS N N 15 118.799 0.0 . 1 . . . . A 21 LYS N . 30903 1 232 . 1 . 1 22 22 LYS H H 1 7.91 0.0 . 1 . . . . A 22 LYS H . 30903 1 233 . 1 . 1 22 22 LYS HA H 1 4.207 0.0 . 1 . . . . A 22 LYS HA . 30903 1 234 . 1 . 1 22 22 LYS HB3 H 1 2.107 0.0 . 2 . . . . A 22 LYS HB3 . 30903 1 235 . 1 . 1 22 22 LYS HG3 H 1 1.564 0.0 . 2 . . . . A 22 LYS HG3 . 30903 1 236 . 1 . 1 22 22 LYS HD3 H 1 1.672 0.0 . 2 . . . . A 22 LYS HD3 . 30903 1 237 . 1 . 1 22 22 LYS HE3 H 1 3.048 0.0 . 2 . . . . A 22 LYS HE3 . 30903 1 238 . 1 . 1 22 22 LYS CA C 13 58.977 0.0 . 1 . . . . A 22 LYS CA . 30903 1 239 . 1 . 1 22 22 LYS CB C 13 34.387 0.0 . 1 . . . . A 22 LYS CB . 30903 1 240 . 1 . 1 22 22 LYS CG C 13 25.411 0.0 . 1 . . . . A 22 LYS CG . 30903 1 241 . 1 . 1 22 22 LYS CD C 13 31.211 0.0 . 1 . . . . A 22 LYS CD . 30903 1 242 . 1 . 1 22 22 LYS CE C 13 44.771 0.0 . 1 . . . . A 22 LYS CE . 30903 1 243 . 1 . 1 22 22 LYS N N 15 119.532 0.0 . 1 . . . . A 22 LYS N . 30903 1 244 . 1 . 1 23 23 CYS H H 1 8.373 0.0 . 1 . . . . A 23 CYS H . 30903 1 245 . 1 . 1 23 23 CYS HA H 1 4.39 0.0 . 1 . . . . A 23 CYS HA . 30903 1 246 . 1 . 1 23 23 CYS HB2 H 1 2.957 0.0 . 2 . . . . A 23 CYS HB2 . 30903 1 247 . 1 . 1 23 23 CYS HB3 H 1 3.105 0.0 . 2 . . . . A 23 CYS HB3 . 30903 1 248 . 1 . 1 23 23 CYS CA C 13 56.508 0.0 . 1 . . . . A 23 CYS CA . 30903 1 249 . 1 . 1 23 23 CYS CB C 13 28.618 0.0 . 1 . . . . A 23 CYS CB . 30903 1 250 . 1 . 1 23 23 CYS N N 15 117.326 0.0 . 1 . . . . A 23 CYS N . 30903 1 251 . 1 . 1 24 24 ARG H H 1 8.258 0.0 . 1 . . . . A 24 ARG H . 30903 1 252 . 1 . 1 24 24 ARG HA H 1 4.332 0.0 . 1 . . . . A 24 ARG HA . 30903 1 253 . 1 . 1 24 24 ARG HB2 H 1 1.926 0.0 . 2 . . . . A 24 ARG HB2 . 30903 1 254 . 1 . 1 24 24 ARG HB3 H 1 2.029 0.0 . 2 . . . . A 24 ARG HB3 . 30903 1 255 . 1 . 1 24 24 ARG HG3 H 1 1.843 0.0 . 2 . . . . A 24 ARG HG3 . 30903 1 256 . 1 . 1 24 24 ARG HD3 H 1 44.092 0.0 . 2 . . . . A 24 ARG HD3 . 30903 1 257 . 1 . 1 24 24 ARG CA C 13 59.35 0.0 . 1 . . . . A 24 ARG CA . 30903 1 258 . 1 . 1 24 24 ARG CB C 13 29.955 0.0 . 1 . . . . A 24 ARG CB . 30903 1 259 . 1 . 1 24 24 ARG CG C 13 27.483 0.0 . 1 . . . . A 24 ARG CG . 30903 1 260 . 1 . 1 24 24 ARG CD C 13 35.252 0.0 . 1 . . . . A 24 ARG CD . 30903 1 261 . 1 . 1 24 24 ARG N N 15 120.173 0.0 . 1 . . . . A 24 ARG N . 30903 1 stop_ save_