data_30219 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30219 _Entry.Title ; Ocellatin-F1, solution structure in SDS micelle by NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-19 _Entry.Accession_date 2016-12-19 _Entry.Last_release_date 2017-03-22 _Entry.Original_release_date 2017-03-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 K. Gusmao K. A.G. . . 30219 2 D. 'dos Santos' D. M. . . 30219 3 V. Santos V. M. . . 30219 4 D. Pilo-Veloso D. . . . 30219 5 M. 'de Lima' M. E. . . 30219 6 J. Resende J. M. . . 30219 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALPHA HELIX' . 30219 'AMPHIPATHIC CHARACTER' . 30219 'ANTIMICROBIAL PEPTIDE' . 30219 'ANTIMICROBIAL PROTEIN' . 30219 'C-TERMINAL CARBOXYAMIDATION' . 30219 OCELLATIN . 30219 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30219 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 30219 '15N chemical shifts' 24 30219 '1H chemical shifts' 163 30219 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 . . 2017-03-24 . original BMRB . 30219 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30211 'Ocellatin LB1' 30219 BMRB 30212 'Ocellatin LB2' 30219 BMRB 30213 'Ocellatin F1' 30219 BMRB 30214 'Ocellatin LB1' 30219 BMRB 30215 Ocellatin-LB2 30219 BMRB 30216 'Ocellatin K1 (26)' 30219 BMRB 30217 'Ocellatin LB1' 30219 BMRB 30218 'Ocellatin LB2' 30219 PDB 5UA8 'BMRB Entry Tracking System' 30219 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30219 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR structures in different membrane environments of three ocellatin peptides isolated from Leptodactylus labyrinthicus ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 . _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 K. Gusmao K. A.G. . . 30219 1 2 D. 'dos Santos' D. M. . . 30219 1 3 V. Santos V. M. . . 30219 1 4 D. Pilo-Veloso D. . . . 30219 1 5 M. 'de Lima' M. E. . . 30219 1 6 J. Resende J. M. . . 30219 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30219 _Assembly.ID 1 _Assembly.Name Ocellatin-F1 _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 entity_1 1 $entity_1 A A yes . . . . . . 30219 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30219 _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 ; GVVDILKGAAKDIAGHLASK VMNKLX ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2552.089 _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 . 30219 1 2 . VAL . 30219 1 3 . VAL . 30219 1 4 . ASP . 30219 1 5 . ILE . 30219 1 6 . LEU . 30219 1 7 . LYS . 30219 1 8 . GLY . 30219 1 9 . ALA . 30219 1 10 . ALA . 30219 1 11 . LYS . 30219 1 12 . ASP . 30219 1 13 . ILE . 30219 1 14 . ALA . 30219 1 15 . GLY . 30219 1 16 . HIS . 30219 1 17 . LEU . 30219 1 18 . ALA . 30219 1 19 . SER . 30219 1 20 . LYS . 30219 1 21 . VAL . 30219 1 22 . MET . 30219 1 23 . ASN . 30219 1 24 . LYS . 30219 1 25 . LEU . 30219 1 26 . NH2 . 30219 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 30219 1 . VAL 2 2 30219 1 . VAL 3 3 30219 1 . ASP 4 4 30219 1 . ILE 5 5 30219 1 . LEU 6 6 30219 1 . LYS 7 7 30219 1 . GLY 8 8 30219 1 . ALA 9 9 30219 1 . ALA 10 10 30219 1 . LYS 11 11 30219 1 . ASP 12 12 30219 1 . ILE 13 13 30219 1 . ALA 14 14 30219 1 . GLY 15 15 30219 1 . HIS 16 16 30219 1 . LEU 17 17 30219 1 . ALA 18 18 30219 1 . SER 19 19 30219 1 . LYS 20 20 30219 1 . VAL 21 21 30219 1 . MET 22 22 30219 1 . ASN 23 23 30219 1 . LYS 24 24 30219 1 . LEU 25 25 30219 1 . NH2 26 26 30219 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 30219 _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 . 326590 organism . 'Leptodactylus labyrinthicus' 'frogs and toads' . . Eukaryota Metazoa Leptodactylus labyrinthicus . . . . . . . . . . . . . 30219 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 30219 _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' . . . . . . . . . . . . . . . . 30219 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 30219 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula '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 30219 NH2 N SMILES ACDLabs 10.04 30219 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30219 NH2 [NH2] SMILES CACTVS 3.341 30219 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30219 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30219 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30219 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 30219 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30219 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30219 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30219 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30219 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 no N 1 . 30219 NH2 2 . SING N HN2 no N 2 . 30219 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30219 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM Ocellatin-F1, 1 mM DSS, 5 % 99.75 D2O, 400 mM d-25 SDS, 95% H2O/5% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 D2O '[U-99.75 2H]' . . . . . . 5 . . % . . . . 30219 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30219 1 3 Ocellatin-F1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30219 1 4 SDS d-25 . . . . . . 400 . . mM . . . . 30219 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 30219 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 30219 1 pressure 1 . atm 30219 1 temperature 323.15 . K 30219 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30219 _Software.ID 1 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 30219 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30219 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30219 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30219 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30219 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30219 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30219 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30219 3 'data analysis' 30219 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30219 _Software.ID 4 _Software.Name Procheck _Software.Version . _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' . . 30219 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30219 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30219 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30219 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30219 5 refinement 30219 5 'structure calculation' 30219 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30219 _Software.ID 6 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30219 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30219 6 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 30219 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30219 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30219 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 30219 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30219 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30219 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30219 1 4 '2D 1H-15N HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30219 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 30219 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30219 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30219 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 30219 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 30219 1 2 '2D 1H-1H NOESY' . . . 30219 1 3 '2D 1H-13C HSQC' . . . 30219 1 4 '2D 1H-15N HMQC' . . . 30219 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.041 . . . . . . A 1 GLY HA2 . 30219 1 2 . 1 1 1 1 GLY HA3 H 1 4.135 . . . . . . A 1 GLY HA3 . 30219 1 3 . 1 1 1 1 GLY CA C 13 43.875 . . . . . . A 1 GLY CA . 30219 1 4 . 1 1 2 2 VAL H H 1 8.666 . . . . . . A 2 VAL H . 30219 1 5 . 1 1 2 2 VAL HA H 1 3.811 . . . . . . A 2 VAL HA . 30219 1 6 . 1 1 2 2 VAL HB H 1 2.179 . . . . . . A 2 VAL HB . 30219 1 7 . 1 1 2 2 VAL HG11 H 1 1.093 . . . . . . A 2 VAL HG11 . 30219 1 8 . 1 1 2 2 VAL HG12 H 1 1.093 . . . . . . A 2 VAL HG12 . 30219 1 9 . 1 1 2 2 VAL HG13 H 1 1.093 . . . . . . A 2 VAL HG13 . 30219 1 10 . 1 1 2 2 VAL HG21 H 1 0.998 . . . . . . A 2 VAL HG21 . 30219 1 11 . 1 1 2 2 VAL HG22 H 1 0.998 . . . . . . A 2 VAL HG22 . 30219 1 12 . 1 1 2 2 VAL HG23 H 1 0.998 . . . . . . A 2 VAL HG23 . 30219 1 13 . 1 1 2 2 VAL CA C 13 66.180 . . . . . . A 2 VAL CA . 30219 1 14 . 1 1 2 2 VAL CB C 13 32.268 . . . . . . A 2 VAL CB . 30219 1 15 . 1 1 2 2 VAL CG1 C 13 22.299 . . . . . . A 2 VAL CG1 . 30219 1 16 . 1 1 2 2 VAL CG2 C 13 21.363 . . . . . . A 2 VAL CG2 . 30219 1 17 . 1 1 2 2 VAL N N 15 120.553 . . . . . . A 2 VAL N . 30219 1 18 . 1 1 3 3 VAL H H 1 8.161 . . . . . . A 3 VAL H . 30219 1 19 . 1 1 3 3 VAL HA H 1 3.633 . . . . . . A 3 VAL HA . 30219 1 20 . 1 1 3 3 VAL HB H 1 2.141 . . . . . . A 3 VAL HB . 30219 1 21 . 1 1 3 3 VAL HG11 H 1 1.081 . . . . . . A 3 VAL HG11 . 30219 1 22 . 1 1 3 3 VAL HG12 H 1 1.081 . . . . . . A 3 VAL HG12 . 30219 1 23 . 1 1 3 3 VAL HG13 H 1 1.081 . . . . . . A 3 VAL HG13 . 30219 1 24 . 1 1 3 3 VAL HG21 H 1 0.991 . . . . . . A 3 VAL HG21 . 30219 1 25 . 1 1 3 3 VAL HG22 H 1 0.991 . . . . . . A 3 VAL HG22 . 30219 1 26 . 1 1 3 3 VAL HG23 H 1 0.991 . . . . . . A 3 VAL HG23 . 30219 1 27 . 1 1 3 3 VAL CA C 13 67.266 . . . . . . A 3 VAL CA . 30219 1 28 . 1 1 3 3 VAL CB C 13 31.244 . . . . . . A 3 VAL CB . 30219 1 29 . 1 1 3 3 VAL CG1 C 13 23.361 . . . . . . A 3 VAL CG1 . 30219 1 30 . 1 1 3 3 VAL CG2 C 13 21.697 . . . . . . A 3 VAL CG2 . 30219 1 31 . 1 1 3 3 VAL N N 15 118.852 . . . . . . A 3 VAL N . 30219 1 32 . 1 1 4 4 ASP H H 1 7.685 . . . . . . A 4 ASP H . 30219 1 33 . 1 1 4 4 ASP HA H 1 4.410 . . . . . . A 4 ASP HA . 30219 1 34 . 1 1 4 4 ASP HB3 H 1 2.932 . . . . . . A 4 ASP HB3 . 30219 1 35 . 1 1 4 4 ASP CB C 13 38.704 . . . . . . A 4 ASP CB . 30219 1 36 . 1 1 4 4 ASP N N 15 118.973 . . . . . . A 4 ASP N . 30219 1 37 . 1 1 5 5 ILE H H 1 7.614 . . . . . . A 5 ILE H . 30219 1 38 . 1 1 5 5 ILE HA H 1 3.933 . . . . . . A 5 ILE HA . 30219 1 39 . 1 1 5 5 ILE HB H 1 2.055 . . . . . . A 5 ILE HB . 30219 1 40 . 1 1 5 5 ILE HG12 H 1 1.300 . . . . . . A 5 ILE HG12 . 30219 1 41 . 1 1 5 5 ILE HG13 H 1 1.689 . . . . . . A 5 ILE HG13 . 30219 1 42 . 1 1 5 5 ILE HG21 H 1 0.891 . . . . . . A 5 ILE HG21 . 30219 1 43 . 1 1 5 5 ILE HG22 H 1 0.891 . . . . . . A 5 ILE HG22 . 30219 1 44 . 1 1 5 5 ILE HG23 H 1 0.891 . . . . . . A 5 ILE HG23 . 30219 1 45 . 1 1 5 5 ILE HD11 H 1 0.948 . . . . . . A 5 ILE HD11 . 30219 1 46 . 1 1 5 5 ILE HD12 H 1 0.948 . . . . . . A 5 ILE HD12 . 30219 1 47 . 1 1 5 5 ILE HD13 H 1 0.948 . . . . . . A 5 ILE HD13 . 30219 1 48 . 1 1 5 5 ILE CA C 13 64.226 . . . . . . A 5 ILE CA . 30219 1 49 . 1 1 5 5 ILE CB C 13 38.033 . . . . . . A 5 ILE CB . 30219 1 50 . 1 1 5 5 ILE CG1 C 13 28.695 . . . . . . A 5 ILE CG1 . 30219 1 51 . 1 1 5 5 ILE CG2 C 13 13.145 . . . . . . A 5 ILE CG2 . 30219 1 52 . 1 1 5 5 ILE CD1 C 13 17.709 . . . . . . A 5 ILE CD1 . 30219 1 53 . 1 1 5 5 ILE N N 15 120.629 . . . . . . A 5 ILE N . 30219 1 54 . 1 1 6 6 LEU H H 1 8.005 . . . . . . A 6 LEU H . 30219 1 55 . 1 1 6 6 LEU HA H 1 4.058 . . . . . . A 6 LEU HA . 30219 1 56 . 1 1 6 6 LEU HB2 H 1 1.555 . . . . . . A 6 LEU HB2 . 30219 1 57 . 1 1 6 6 LEU HB3 H 1 1.925 . . . . . . A 6 LEU HB3 . 30219 1 58 . 1 1 6 6 LEU HG H 1 1.882 . . . . . . A 6 LEU HG . 30219 1 59 . 1 1 6 6 LEU HD11 H 1 0.884 . . . . . . A 6 LEU HD11 . 30219 1 60 . 1 1 6 6 LEU HD12 H 1 0.884 . . . . . . A 6 LEU HD12 . 30219 1 61 . 1 1 6 6 LEU HD13 H 1 0.884 . . . . . . A 6 LEU HD13 . 30219 1 62 . 1 1 6 6 LEU HD21 H 1 0.838 . . . . . . A 6 LEU HD21 . 30219 1 63 . 1 1 6 6 LEU HD22 H 1 0.838 . . . . . . A 6 LEU HD22 . 30219 1 64 . 1 1 6 6 LEU HD23 H 1 0.838 . . . . . . A 6 LEU HD23 . 30219 1 65 . 1 1 6 6 LEU CA C 13 58.089 . . . . . . A 6 LEU CA . 30219 1 66 . 1 1 6 6 LEU CB C 13 42.063 . . . . . . A 6 LEU CB . 30219 1 67 . 1 1 6 6 LEU CG C 13 27.000 . . . . . . A 6 LEU CG . 30219 1 68 . 1 1 6 6 LEU CD1 C 13 23.304 . . . . . . A 6 LEU CD1 . 30219 1 69 . 1 1 6 6 LEU CD2 C 13 23.304 . . . . . . A 6 LEU CD2 . 30219 1 70 . 1 1 6 6 LEU N N 15 119.815 . . . . . . A 6 LEU N . 30219 1 71 . 1 1 7 7 LYS H H 1 8.331 . . . . . . A 7 LYS H . 30219 1 72 . 1 1 7 7 LYS HA H 1 3.876 . . . . . . A 7 LYS HA . 30219 1 73 . 1 1 7 7 LYS HB3 H 1 1.920 . . . . . . A 7 LYS HB3 . 30219 1 74 . 1 1 7 7 LYS HG2 H 1 1.346 . . . . . . A 7 LYS HG2 . 30219 1 75 . 1 1 7 7 LYS HG3 H 1 1.698 . . . . . . A 7 LYS HG3 . 30219 1 76 . 1 1 7 7 LYS HD3 H 1 1.704 . . . . . . A 7 LYS HD3 . 30219 1 77 . 1 1 7 7 LYS HE3 H 1 2.935 . . . . . . A 7 LYS HE3 . 30219 1 78 . 1 1 7 7 LYS CA C 13 60.752 . . . . . . A 7 LYS CA . 30219 1 79 . 1 1 7 7 LYS CB C 13 32.712 . . . . . . A 7 LYS CB . 30219 1 80 . 1 1 7 7 LYS CG C 13 26.248 . . . . . . A 7 LYS CG . 30219 1 81 . 1 1 7 7 LYS CD C 13 29.443 . . . . . . A 7 LYS CD . 30219 1 82 . 1 1 7 7 LYS CE C 13 42.364 . . . . . . A 7 LYS CE . 30219 1 83 . 1 1 7 7 LYS N N 15 117.669 . . . . . . A 7 LYS N . 30219 1 84 . 1 1 8 8 GLY H H 1 7.876 . . . . . . A 8 GLY H . 30219 1 85 . 1 1 8 8 GLY HA2 H 1 3.860 . . . . . . A 8 GLY HA2 . 30219 1 86 . 1 1 8 8 GLY HA3 H 1 3.941 . . . . . . A 8 GLY HA3 . 30219 1 87 . 1 1 8 8 GLY CA C 13 47.183 . . . . . . A 8 GLY CA . 30219 1 88 . 1 1 8 8 GLY N N 15 105.996 . . . . . . A 8 GLY N . 30219 1 89 . 1 1 9 9 ALA H H 1 8.260 . . . . . . A 9 ALA H . 30219 1 90 . 1 1 9 9 ALA HA H 1 4.241 . . . . . . A 9 ALA HA . 30219 1 91 . 1 1 9 9 ALA HB1 H 1 1.510 . . . . . . A 9 ALA HB1 . 30219 1 92 . 1 1 9 9 ALA HB2 H 1 1.510 . . . . . . A 9 ALA HB2 . 30219 1 93 . 1 1 9 9 ALA HB3 H 1 1.510 . . . . . . A 9 ALA HB3 . 30219 1 94 . 1 1 9 9 ALA CA C 13 54.833 . . . . . . A 9 ALA CA . 30219 1 95 . 1 1 9 9 ALA CB C 13 18.715 . . . . . . A 9 ALA CB . 30219 1 96 . 1 1 9 9 ALA N N 15 124.122 . . . . . . A 9 ALA N . 30219 1 97 . 1 1 10 10 ALA H H 1 8.358 . . . . . . A 10 ALA H . 30219 1 98 . 1 1 10 10 ALA HA H 1 3.954 . . . . . . A 10 ALA HA . 30219 1 99 . 1 1 10 10 ALA HB1 H 1 1.514 . . . . . . A 10 ALA HB1 . 30219 1 100 . 1 1 10 10 ALA HB2 H 1 1.514 . . . . . . A 10 ALA HB2 . 30219 1 101 . 1 1 10 10 ALA HB3 H 1 1.514 . . . . . . A 10 ALA HB3 . 30219 1 102 . 1 1 10 10 ALA CA C 13 55.824 . . . . . . A 10 ALA CA . 30219 1 103 . 1 1 10 10 ALA CB C 13 18.325 . . . . . . A 10 ALA CB . 30219 1 104 . 1 1 10 10 ALA N N 15 119.831 . . . . . . A 10 ALA N . 30219 1 105 . 1 1 11 11 LYS H H 1 8.043 . . . . . . A 11 LYS H . 30219 1 106 . 1 1 11 11 LYS HA H 1 3.912 . . . . . . A 11 LYS HA . 30219 1 107 . 1 1 11 11 LYS HB3 H 1 1.965 . . . . . . A 11 LYS HB3 . 30219 1 108 . 1 1 11 11 LYS HG2 H 1 1.468 . . . . . . A 11 LYS HG2 . 30219 1 109 . 1 1 11 11 LYS HG3 H 1 1.619 . . . . . . A 11 LYS HG3 . 30219 1 110 . 1 1 11 11 LYS HE3 H 1 3.009 . . . . . . A 11 LYS HE3 . 30219 1 111 . 1 1 11 11 LYS CA C 13 60.244 . . . . . . A 11 LYS CA . 30219 1 112 . 1 1 11 11 LYS CB C 13 32.124 . . . . . . A 11 LYS CB . 30219 1 113 . 1 1 11 11 LYS CG C 13 25.645 . . . . . . A 11 LYS CG . 30219 1 114 . 1 1 11 11 LYS CE C 13 42.254 . . . . . . A 11 LYS CE . 30219 1 115 . 1 1 11 11 LYS N N 15 116.712 . . . . . . A 11 LYS N . 30219 1 116 . 1 1 12 12 ASP H H 1 7.972 . . . . . . A 12 ASP H . 30219 1 117 . 1 1 12 12 ASP HA H 1 4.538 . . . . . . A 12 ASP HA . 30219 1 118 . 1 1 12 12 ASP HB2 H 1 2.974 . . . . . . A 12 ASP HB2 . 30219 1 119 . 1 1 12 12 ASP HB3 H 1 3.141 . . . . . . A 12 ASP HB3 . 30219 1 120 . 1 1 12 12 ASP CB C 13 37.797 . . . . . . A 12 ASP CB . 30219 1 121 . 1 1 12 12 ASP N N 15 117.853 . . . . . . A 12 ASP N . 30219 1 122 . 1 1 13 13 ILE H H 1 8.402 . . . . . . A 13 ILE H . 30219 1 123 . 1 1 13 13 ILE HA H 1 3.770 . . . . . . A 13 ILE HA . 30219 1 124 . 1 1 13 13 ILE HB H 1 1.985 . . . . . . A 13 ILE HB . 30219 1 125 . 1 1 13 13 ILE HG12 H 1 1.168 . . . . . . A 13 ILE HG12 . 30219 1 126 . 1 1 13 13 ILE HG13 H 1 1.816 . . . . . . A 13 ILE HG13 . 30219 1 127 . 1 1 13 13 ILE HG21 H 1 0.846 . . . . . . A 13 ILE HG21 . 30219 1 128 . 1 1 13 13 ILE HG22 H 1 0.846 . . . . . . A 13 ILE HG22 . 30219 1 129 . 1 1 13 13 ILE HG23 H 1 0.846 . . . . . . A 13 ILE HG23 . 30219 1 130 . 1 1 13 13 ILE HD11 H 1 0.945 . . . . . . A 13 ILE HD11 . 30219 1 131 . 1 1 13 13 ILE HD12 H 1 0.945 . . . . . . A 13 ILE HD12 . 30219 1 132 . 1 1 13 13 ILE HD13 H 1 0.945 . . . . . . A 13 ILE HD13 . 30219 1 133 . 1 1 13 13 ILE CA C 13 65.153 . . . . . . A 13 ILE CA . 30219 1 134 . 1 1 13 13 ILE CB C 13 38.468 . . . . . . A 13 ILE CB . 30219 1 135 . 1 1 13 13 ILE CG1 C 13 29.202 . . . . . . A 13 ILE CG1 . 30219 1 136 . 1 1 13 13 ILE CG2 C 13 13.570 . . . . . . A 13 ILE CG2 . 30219 1 137 . 1 1 13 13 ILE CD1 C 13 17.709 . . . . . . A 13 ILE CD1 . 30219 1 138 . 1 1 13 13 ILE N N 15 120.408 . . . . . . A 13 ILE N . 30219 1 139 . 1 1 14 14 ALA H H 1 8.508 . . . . . . A 14 ALA H . 30219 1 140 . 1 1 14 14 ALA HA H 1 3.990 . . . . . . A 14 ALA HA . 30219 1 141 . 1 1 14 14 ALA HB1 H 1 1.527 . . . . . . A 14 ALA HB1 . 30219 1 142 . 1 1 14 14 ALA HB2 H 1 1.527 . . . . . . A 14 ALA HB2 . 30219 1 143 . 1 1 14 14 ALA HB3 H 1 1.527 . . . . . . A 14 ALA HB3 . 30219 1 144 . 1 1 14 14 ALA CA C 13 55.838 . . . . . . A 14 ALA CA . 30219 1 145 . 1 1 14 14 ALA CB C 13 18.455 . . . . . . A 14 ALA CB . 30219 1 146 . 1 1 14 14 ALA N N 15 122.503 . . . . . . A 14 ALA N . 30219 1 147 . 1 1 15 15 GLY H H 1 8.333 . . . . . . A 15 GLY H . 30219 1 148 . 1 1 15 15 GLY HA2 H 1 3.859 . . . . . . A 15 GLY HA2 . 30219 1 149 . 1 1 15 15 GLY HA3 H 1 4.058 . . . . . . A 15 GLY HA3 . 30219 1 150 . 1 1 15 15 GLY CA C 13 47.324 . . . . . . A 15 GLY CA . 30219 1 151 . 1 1 16 16 HIS H H 1 7.927 . . . . . . A 16 HIS H . 30219 1 152 . 1 1 16 16 HIS HA H 1 4.541 . . . . . . A 16 HIS HA . 30219 1 153 . 1 1 16 16 HIS HB3 H 1 3.396 . . . . . . A 16 HIS HB3 . 30219 1 154 . 1 1 16 16 HIS HD2 H 1 7.372 . . . . . . A 16 HIS HD2 . 30219 1 155 . 1 1 16 16 HIS CA C 13 55.832 . . . . . . A 16 HIS CA . 30219 1 156 . 1 1 16 16 HIS CB C 13 28.542 . . . . . . A 16 HIS CB . 30219 1 157 . 1 1 16 16 HIS N N 15 119.243 . . . . . . A 16 HIS N . 30219 1 158 . 1 1 17 17 LEU H H 1 8.366 . . . . . . A 17 LEU H . 30219 1 159 . 1 1 17 17 LEU HA H 1 4.158 . . . . . . A 17 LEU HA . 30219 1 160 . 1 1 17 17 LEU HB2 H 1 1.615 . . . . . . A 17 LEU HB2 . 30219 1 161 . 1 1 17 17 LEU HB3 H 1 1.882 . . . . . . A 17 LEU HB3 . 30219 1 162 . 1 1 17 17 LEU HG H 1 1.845 . . . . . . A 17 LEU HG . 30219 1 163 . 1 1 17 17 LEU HD11 H 1 0.906 . . . . . . A 17 LEU HD11 . 30219 1 164 . 1 1 17 17 LEU HD12 H 1 0.906 . . . . . . A 17 LEU HD12 . 30219 1 165 . 1 1 17 17 LEU HD13 H 1 0.906 . . . . . . A 17 LEU HD13 . 30219 1 166 . 1 1 17 17 LEU HD21 H 1 0.846 . . . . . . A 17 LEU HD21 . 30219 1 167 . 1 1 17 17 LEU HD22 H 1 0.846 . . . . . . A 17 LEU HD22 . 30219 1 168 . 1 1 17 17 LEU HD23 H 1 0.846 . . . . . . A 17 LEU HD23 . 30219 1 169 . 1 1 17 17 LEU CA C 13 57.921 . . . . . . A 17 LEU CA . 30219 1 170 . 1 1 17 17 LEU CB C 13 42.299 . . . . . . A 17 LEU CB . 30219 1 171 . 1 1 17 17 LEU CG C 13 27.211 . . . . . . A 17 LEU CG . 30219 1 172 . 1 1 17 17 LEU CD1 C 13 23.952 . . . . . . A 17 LEU CD1 . 30219 1 173 . 1 1 17 17 LEU CD2 C 13 23.304 . . . . . . A 17 LEU CD2 . 30219 1 174 . 1 1 17 17 LEU N N 15 120.296 . . . . . . A 17 LEU N . 30219 1 175 . 1 1 18 18 ALA H H 1 8.564 . . . . . . A 18 ALA H . 30219 1 176 . 1 1 18 18 ALA HA H 1 3.948 . . . . . . A 18 ALA HA . 30219 1 177 . 1 1 18 18 ALA HB1 H 1 1.529 . . . . . . A 18 ALA HB1 . 30219 1 178 . 1 1 18 18 ALA HB2 H 1 1.529 . . . . . . A 18 ALA HB2 . 30219 1 179 . 1 1 18 18 ALA HB3 H 1 1.529 . . . . . . A 18 ALA HB3 . 30219 1 180 . 1 1 18 18 ALA CA C 13 55.832 . . . . . . A 18 ALA CA . 30219 1 181 . 1 1 18 18 ALA CB C 13 18.585 . . . . . . A 18 ALA CB . 30219 1 182 . 1 1 18 18 ALA N N 15 120.788 . . . . . . A 18 ALA N . 30219 1 183 . 1 1 19 19 SER H H 1 7.855 . . . . . . A 19 SER H . 30219 1 184 . 1 1 19 19 SER HA H 1 4.174 . . . . . . A 19 SER HA . 30219 1 185 . 1 1 19 19 SER HB3 H 1 3.983 . . . . . . A 19 SER HB3 . 30219 1 186 . 1 1 19 19 SER CA C 13 61.749 . . . . . . A 19 SER CA . 30219 1 187 . 1 1 19 19 SER CB C 13 63.175 . . . . . . A 19 SER CB . 30219 1 188 . 1 1 19 19 SER N N 15 111.289 . . . . . . A 19 SER N . 30219 1 189 . 1 1 20 20 LYS H H 1 7.624 . . . . . . A 20 LYS H . 30219 1 190 . 1 1 20 20 LYS HA H 1 4.156 . . . . . . A 20 LYS HA . 30219 1 191 . 1 1 20 20 LYS HB2 H 1 1.957 . . . . . . A 20 LYS HB2 . 30219 1 192 . 1 1 20 20 LYS HB3 H 1 2.043 . . . . . . A 20 LYS HB3 . 30219 1 193 . 1 1 20 20 LYS HG2 H 1 1.513 . . . . . . A 20 LYS HG2 . 30219 1 194 . 1 1 20 20 LYS HG3 H 1 1.580 . . . . . . A 20 LYS HG3 . 30219 1 195 . 1 1 20 20 LYS HD3 H 1 1.717 . . . . . . A 20 LYS HD3 . 30219 1 196 . 1 1 20 20 LYS HE3 H 1 3.014 . . . . . . A 20 LYS HE3 . 30219 1 197 . 1 1 20 20 LYS CA C 13 59.186 . . . . . . A 20 LYS CA . 30219 1 198 . 1 1 20 20 LYS CB C 13 32.586 . . . . . . A 20 LYS CB . 30219 1 199 . 1 1 20 20 LYS CG C 13 25.161 . . . . . . A 20 LYS CG . 30219 1 200 . 1 1 20 20 LYS CD C 13 29.003 . . . . . . A 20 LYS CD . 30219 1 201 . 1 1 20 20 LYS CE C 13 42.463 . . . . . . A 20 LYS CE . 30219 1 202 . 1 1 20 20 LYS N N 15 121.247 . . . . . . A 20 LYS N . 30219 1 203 . 1 1 21 21 VAL H H 1 7.971 . . . . . . A 21 VAL H . 30219 1 204 . 1 1 21 21 VAL HA H 1 3.665 . . . . . . A 21 VAL HA . 30219 1 205 . 1 1 21 21 VAL HB H 1 2.199 . . . . . . A 21 VAL HB . 30219 1 206 . 1 1 21 21 VAL HG11 H 1 1.045 . . . . . . A 21 VAL HG11 . 30219 1 207 . 1 1 21 21 VAL HG12 H 1 1.045 . . . . . . A 21 VAL HG12 . 30219 1 208 . 1 1 21 21 VAL HG13 H 1 1.045 . . . . . . A 21 VAL HG13 . 30219 1 209 . 1 1 21 21 VAL HG21 H 1 0.949 . . . . . . A 21 VAL HG21 . 30219 1 210 . 1 1 21 21 VAL HG22 H 1 0.949 . . . . . . A 21 VAL HG22 . 30219 1 211 . 1 1 21 21 VAL HG23 H 1 0.949 . . . . . . A 21 VAL HG23 . 30219 1 212 . 1 1 21 21 VAL CA C 13 66.504 . . . . . . A 21 VAL CA . 30219 1 213 . 1 1 21 21 VAL CB C 13 32.080 . . . . . . A 21 VAL CB . 30219 1 214 . 1 1 21 21 VAL CG1 C 13 22.930 . . . . . . A 21 VAL CG1 . 30219 1 215 . 1 1 21 21 VAL CG2 C 13 21.846 . . . . . . A 21 VAL CG2 . 30219 1 216 . 1 1 21 21 VAL N N 15 118.564 . . . . . . A 21 VAL N . 30219 1 217 . 1 1 22 22 MET H H 1 8.310 . . . . . . A 22 MET H . 30219 1 218 . 1 1 22 22 MET HA H 1 4.212 . . . . . . A 22 MET HA . 30219 1 219 . 1 1 22 22 MET HB2 H 1 2.139 . . . . . . A 22 MET HB2 . 30219 1 220 . 1 1 22 22 MET HB3 H 1 2.197 . . . . . . A 22 MET HB3 . 30219 1 221 . 1 1 22 22 MET HG2 H 1 2.600 . . . . . . A 22 MET HG2 . 30219 1 222 . 1 1 22 22 MET HG3 H 1 2.724 . . . . . . A 22 MET HG3 . 30219 1 223 . 1 1 22 22 MET CA C 13 58.414 . . . . . . A 22 MET CA . 30219 1 224 . 1 1 22 22 MET CB C 13 31.994 . . . . . . A 22 MET CB . 30219 1 225 . 1 1 22 22 MET CG C 13 32.765 . . . . . . A 22 MET CG . 30219 1 226 . 1 1 22 22 MET N N 15 117.790 . . . . . . A 22 MET N . 30219 1 227 . 1 1 23 23 ASN H H 1 7.928 . . . . . . A 23 ASN H . 30219 1 228 . 1 1 23 23 ASN HA H 1 4.517 . . . . . . A 23 ASN HA . 30219 1 229 . 1 1 23 23 ASN HB2 H 1 2.835 . . . . . . A 23 ASN HB2 . 30219 1 230 . 1 1 23 23 ASN HB3 H 1 2.927 . . . . . . A 23 ASN HB3 . 30219 1 231 . 1 1 23 23 ASN HD21 H 1 7.513 . . . . . . A 23 ASN HD21 . 30219 1 232 . 1 1 23 23 ASN HD22 H 1 6.796 . . . . . . A 23 ASN HD22 . 30219 1 233 . 1 1 23 23 ASN CB C 13 39.047 . . . . . . A 23 ASN CB . 30219 1 234 . 1 1 23 23 ASN N N 15 116.684 . . . . . . A 23 ASN N . 30219 1 235 . 1 1 23 23 ASN ND2 N 15 112.276 . . . . . . A 23 ASN ND2 . 30219 1 236 . 1 1 24 24 LYS H H 1 7.694 . . . . . . A 24 LYS H . 30219 1 237 . 1 1 24 24 LYS HA H 1 4.250 . . . . . . A 24 LYS HA . 30219 1 238 . 1 1 24 24 LYS HB3 H 1 1.984 . . . . . . A 24 LYS HB3 . 30219 1 239 . 1 1 24 24 LYS HG3 H 1 1.517 . . . . . . A 24 LYS HG3 . 30219 1 240 . 1 1 24 24 LYS HD3 H 1 1.769 . . . . . . A 24 LYS HD3 . 30219 1 241 . 1 1 24 24 LYS HE3 H 1 3.009 . . . . . . A 24 LYS HE3 . 30219 1 242 . 1 1 24 24 LYS CA C 13 57.616 . . . . . . A 24 LYS CA . 30219 1 243 . 1 1 24 24 LYS CB C 13 32.985 . . . . . . A 24 LYS CB . 30219 1 244 . 1 1 24 24 LYS CG C 13 24.790 . . . . . . A 24 LYS CG . 30219 1 245 . 1 1 24 24 LYS CD C 13 29.457 . . . . . . A 24 LYS CD . 30219 1 246 . 1 1 24 24 LYS CE C 13 42.744 . . . . . . A 24 LYS CE . 30219 1 247 . 1 1 24 24 LYS N N 15 118.966 . . . . . . A 24 LYS N . 30219 1 248 . 1 1 25 25 LEU H H 1 7.771 . . . . . . A 25 LEU H . 30219 1 249 . 1 1 25 25 LEU HA H 1 4.219 . . . . . . A 25 LEU HA . 30219 1 250 . 1 1 25 25 LEU HB2 H 1 1.627 . . . . . . A 25 LEU HB2 . 30219 1 251 . 1 1 25 25 LEU HB3 H 1 1.766 . . . . . . A 25 LEU HB3 . 30219 1 252 . 1 1 25 25 LEU HG H 1 1.802 . . . . . . A 25 LEU HG . 30219 1 253 . 1 1 25 25 LEU HD11 H 1 0.905 . . . . . . A 25 LEU HD11 . 30219 1 254 . 1 1 25 25 LEU HD12 H 1 0.905 . . . . . . A 25 LEU HD12 . 30219 1 255 . 1 1 25 25 LEU HD13 H 1 0.905 . . . . . . A 25 LEU HD13 . 30219 1 256 . 1 1 25 25 LEU HD21 H 1 0.878 . . . . . . A 25 LEU HD21 . 30219 1 257 . 1 1 25 25 LEU HD22 H 1 0.878 . . . . . . A 25 LEU HD22 . 30219 1 258 . 1 1 25 25 LEU HD23 H 1 0.878 . . . . . . A 25 LEU HD23 . 30219 1 259 . 1 1 25 25 LEU CA C 13 55.930 . . . . . . A 25 LEU CA . 30219 1 260 . 1 1 25 25 LEU CB C 13 42.968 . . . . . . A 25 LEU CB . 30219 1 261 . 1 1 25 25 LEU CG C 13 27.309 . . . . . . A 25 LEU CG . 30219 1 262 . 1 1 25 25 LEU CD1 C 13 24.045 . . . . . . A 25 LEU CD1 . 30219 1 263 . 1 1 25 25 LEU CD2 C 13 23.308 . . . . . . A 25 LEU CD2 . 30219 1 264 . 1 1 25 25 LEU N N 15 118.786 . . . . . . A 25 LEU N . 30219 1 stop_ save_