data_30211 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30211 _Entry.Title ; Ocellatin-LB1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-17 _Entry.Accession_date 2017-12-05 _Entry.Last_release_date 2017-12-05 _Entry.Original_release_date 2017-12-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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. . . 30211 2 D. Santos D. M. . . 30211 3 M. 'de Lima' M. E. . . 30211 4 D. Pilo-Veloso D. . . . 30211 5 J. Resende J. M. . . 30211 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AMPHIPATHIC CHARACTER' . 30211 'ANTIMICROBIAL PEPTIDES' . 30211 'ANTIMICROBIAL PROTEIN' . 30211 'C-TERMINAL CARBOXYAMIDATION' . 30211 HELIX . 30211 OCELLATIN . 30211 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30211 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 68 30211 '15N chemical shifts' 20 30211 '1H chemical shifts' 145 30211 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 . . 2017-12-08 . original BMRB . 30211 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5U9Q 'BMRB Entry Tracking System' 30211 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30211 _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 . _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. . . 30211 1 2 D. Santos D. M. . . 30211 1 3 R. Verly R. M. . . 30211 1 4 M. 'de Lima' M. E. . . 30211 1 5 D. Pilo-Veloso D. . . . 30211 1 6 J. Resende J. M. . . 30211 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30211 _Assembly.ID 1 _Assembly.Name Ocellatin-K1 _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 . . . . . . 30211 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30211 _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 VMX ; _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 23 _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 2195.648 _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 . 30211 1 2 . VAL . 30211 1 3 . VAL . 30211 1 4 . ASP . 30211 1 5 . ILE . 30211 1 6 . LEU . 30211 1 7 . LYS . 30211 1 8 . GLY . 30211 1 9 . ALA . 30211 1 10 . ALA . 30211 1 11 . LYS . 30211 1 12 . ASP . 30211 1 13 . ILE . 30211 1 14 . ALA . 30211 1 15 . GLY . 30211 1 16 . HIS . 30211 1 17 . LEU . 30211 1 18 . ALA . 30211 1 19 . SER . 30211 1 20 . LYS . 30211 1 21 . VAL . 30211 1 22 . MET . 30211 1 23 . NH2 . 30211 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 30211 1 . VAL 2 2 30211 1 . VAL 3 3 30211 1 . ASP 4 4 30211 1 . ILE 5 5 30211 1 . LEU 6 6 30211 1 . LYS 7 7 30211 1 . GLY 8 8 30211 1 . ALA 9 9 30211 1 . ALA 10 10 30211 1 . LYS 11 11 30211 1 . ASP 12 12 30211 1 . ILE 13 13 30211 1 . ALA 14 14 30211 1 . GLY 15 15 30211 1 . HIS 16 16 30211 1 . LEU 17 17 30211 1 . ALA 18 18 30211 1 . SER 19 19 30211 1 . LYS 20 20 30211 1 . VAL 21 21 30211 1 . MET 22 22 30211 1 . NH2 23 23 30211 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 30211 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 30211 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 30211 _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' . . . . . . . . . . . . . . . 'Skin secretions' 30211 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 30211 _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.Atom_nomenclature_source . _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 30211 NH2 N SMILES ACDLabs 10.04 30211 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30211 NH2 [NH2] SMILES CACTVS 3.341 30211 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30211 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30211 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30211 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 30211 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30211 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 . 30211 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30211 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30211 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 . 30211 NH2 2 . SING N HN2 no N 2 . 30211 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30211 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.0 mM Ocellatin-LB1, 20 mM potassium phosphate, 1 mM DSS, 60 % d2 TFE, 40 % H2O, 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 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30211 1 2 H2O 'natural abundance' . . . . . . 40 . . % . . . . 30211 1 3 Ocellatin-LB1 'natural abundance' 1 $assembly 1 $entity_1 . . 2.0 . . mM . . . . 30211 1 4 TFE d2 . . . . . . 60 . . % . . . . 30211 1 5 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30211 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 30211 _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 7 . pH 30211 1 pressure 1 . atm 30211 1 temperature 293.15 . K 30211 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30211 _Software.ID 1 _Software.Type . _Software.Name Molmol _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 30211 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30211 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30211 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A.' . . 30211 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30211 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30211 _Software.ID 3 _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 BA, Blevins RA.' . . 30211 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30211 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30211 _Software.ID 4 _Software.Type . _Software.Name 'Procheck 3.5.4' _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' . . 30211 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30211 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30211 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR_NIH 2.17.0' _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' . . 30211 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30211 5 'structure calculation' 30211 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30211 _Software.ID 6 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30211 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30211 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 30211 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30211 _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 . 600 . . . 30211 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 30211 _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 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30211 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30211 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30211 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30211 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 30211 _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 carbons' . . . . ppm 0 internal direct 1 . . . . . 30211 1 H 1 DSS protons . . . . ppm 0 internal direct 1 . . . . . 30211 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 30211 _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' . . . 30211 1 2 '2D 1H-1H NOESY' . . . 30211 1 3 '2D 1H-13C HSQC' . . . 30211 1 4 '2D 1H-15N HSQC' . . . 30211 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.096 . . . . . . . A 1 GLY HA2 . 30211 1 2 . 1 1 1 1 GLY HA3 H 1 4.096 . . . . . . . A 1 GLY HA3 . 30211 1 3 . 1 1 1 1 GLY CA C 13 43.542 . . . . . . . A 1 GLY CA . 30211 1 4 . 1 1 2 2 VAL H H 1 8.122 . . . . . . . A 2 VAL H . 30211 1 5 . 1 1 2 2 VAL HA H 1 3.858 . . . . . . . A 2 VAL HA . 30211 1 6 . 1 1 2 2 VAL HB H 1 2.106 . . . . . . . A 2 VAL HB . 30211 1 7 . 1 1 2 2 VAL HG11 H 1 1.111 . . . . . . . A 2 VAL HG11 . 30211 1 8 . 1 1 2 2 VAL HG12 H 1 1.111 . . . . . . . A 2 VAL HG12 . 30211 1 9 . 1 1 2 2 VAL HG13 H 1 1.111 . . . . . . . A 2 VAL HG13 . 30211 1 10 . 1 1 2 2 VAL HG21 H 1 1.032 . . . . . . . A 2 VAL HG21 . 30211 1 11 . 1 1 2 2 VAL HG22 H 1 1.032 . . . . . . . A 2 VAL HG22 . 30211 1 12 . 1 1 2 2 VAL HG23 H 1 1.032 . . . . . . . A 2 VAL HG23 . 30211 1 13 . 1 1 2 2 VAL CA C 13 66.290 . . . . . . . A 2 VAL CA . 30211 1 14 . 1 1 2 2 VAL CB C 13 32.058 . . . . . . . A 2 VAL CB . 30211 1 15 . 1 1 2 2 VAL CG1 C 13 21.106 . . . . . . . A 2 VAL CG1 . 30211 1 16 . 1 1 2 2 VAL CG2 C 13 20.058 . . . . . . . A 2 VAL CG2 . 30211 1 17 . 1 1 3 3 VAL H H 1 8.125 . . . . . . . A 3 VAL H . 30211 1 18 . 1 1 3 3 VAL HA H 1 3.791 . . . . . . . A 3 VAL HA . 30211 1 19 . 1 1 3 3 VAL HB H 1 2.107 . . . . . . . A 3 VAL HB . 30211 1 20 . 1 1 3 3 VAL HG11 H 1 1.075 . . . . . . . A 3 VAL HG11 . 30211 1 21 . 1 1 3 3 VAL HG12 H 1 1.075 . . . . . . . A 3 VAL HG12 . 30211 1 22 . 1 1 3 3 VAL HG13 H 1 1.075 . . . . . . . A 3 VAL HG13 . 30211 1 23 . 1 1 3 3 VAL HG21 H 1 0.998 . . . . . . . A 3 VAL HG21 . 30211 1 24 . 1 1 3 3 VAL HG22 H 1 0.998 . . . . . . . A 3 VAL HG22 . 30211 1 25 . 1 1 3 3 VAL HG23 H 1 0.998 . . . . . . . A 3 VAL HG23 . 30211 1 26 . 1 1 3 3 VAL CA C 13 66.033 . . . . . . . A 3 VAL CA . 30211 1 27 . 1 1 3 3 VAL CB C 13 31.393 . . . . . . . A 3 VAL CB . 30211 1 28 . 1 1 3 3 VAL CG1 C 13 21.783 . . . . . . . A 3 VAL CG1 . 30211 1 29 . 1 1 3 3 VAL CG2 C 13 20.679 . . . . . . . A 3 VAL CG2 . 30211 1 30 . 1 1 3 3 VAL N N 15 117.872 . . . . . . . A 3 VAL N . 30211 1 31 . 1 1 4 4 ASP H H 1 7.429 . . . . . . . A 4 ASP H . 30211 1 32 . 1 1 4 4 ASP HA H 1 4.395 . . . . . . . A 4 ASP HA . 30211 1 33 . 1 1 4 4 ASP HB2 H 1 2.836 . . . . . . . A 4 ASP HB2 . 30211 1 34 . 1 1 4 4 ASP HB3 H 1 2.751 . . . . . . . A 4 ASP HB3 . 30211 1 35 . 1 1 4 4 ASP CA C 13 57.289 . . . . . . . A 4 ASP CA . 30211 1 36 . 1 1 4 4 ASP CB C 13 41.051 . . . . . . . A 4 ASP CB . 30211 1 37 . 1 1 4 4 ASP N N 15 117.326 . . . . . . . A 4 ASP N . 30211 1 38 . 1 1 5 5 ILE H H 1 7.616 . . . . . . . A 5 ILE H . 30211 1 39 . 1 1 5 5 ILE HA H 1 3.867 . . . . . . . A 5 ILE HA . 30211 1 40 . 1 1 5 5 ILE HB H 1 2.170 . . . . . . . A 5 ILE HB . 30211 1 41 . 1 1 5 5 ILE HG12 H 1 1.732 . . . . . . . A 5 ILE HG12 . 30211 1 42 . 1 1 5 5 ILE HG13 H 1 1.244 . . . . . . . A 5 ILE HG13 . 30211 1 43 . 1 1 5 5 ILE HG21 H 1 0.977 . . . . . . . A 5 ILE HG21 . 30211 1 44 . 1 1 5 5 ILE HG22 H 1 0.977 . . . . . . . A 5 ILE HG22 . 30211 1 45 . 1 1 5 5 ILE HG23 H 1 0.977 . . . . . . . A 5 ILE HG23 . 30211 1 46 . 1 1 5 5 ILE HD11 H 1 0.910 . . . . . . . A 5 ILE HD11 . 30211 1 47 . 1 1 5 5 ILE HD12 H 1 0.910 . . . . . . . A 5 ILE HD12 . 30211 1 48 . 1 1 5 5 ILE HD13 H 1 0.910 . . . . . . . A 5 ILE HD13 . 30211 1 49 . 1 1 5 5 ILE CA C 13 64.379 . . . . . . . A 5 ILE CA . 30211 1 50 . 1 1 5 5 ILE CB C 13 37.883 . . . . . . . A 5 ILE CB . 30211 1 51 . 1 1 5 5 ILE CG1 C 13 28.090 . . . . . . . A 5 ILE CG1 . 30211 1 52 . 1 1 5 5 ILE CG2 C 13 16.437 . . . . . . . A 5 ILE CG2 . 30211 1 53 . 1 1 5 5 ILE CD1 C 13 11.933 . . . . . . . A 5 ILE CD1 . 30211 1 54 . 1 1 5 5 ILE N N 15 120.417 . . . . . . . A 5 ILE N . 30211 1 55 . 1 1 6 6 LEU H H 1 8.101 . . . . . . . A 6 LEU H . 30211 1 56 . 1 1 6 6 LEU HA H 1 4.156 . . . . . . . A 6 LEU HA . 30211 1 57 . 1 1 6 6 LEU HB2 H 1 1.945 . . . . . . . A 6 LEU HB2 . 30211 1 58 . 1 1 6 6 LEU HB3 H 1 1.591 . . . . . . . A 6 LEU HB3 . 30211 1 59 . 1 1 6 6 LEU HG H 1 1.886 . . . . . . . A 6 LEU HG . 30211 1 60 . 1 1 6 6 LEU HD11 H 1 0.922 . . . . . . . A 6 LEU HD11 . 30211 1 61 . 1 1 6 6 LEU HD12 H 1 0.922 . . . . . . . A 6 LEU HD12 . 30211 1 62 . 1 1 6 6 LEU HD13 H 1 0.922 . . . . . . . A 6 LEU HD13 . 30211 1 63 . 1 1 6 6 LEU HD21 H 1 0.887 . . . . . . . A 6 LEU HD21 . 30211 1 64 . 1 1 6 6 LEU HD22 H 1 0.887 . . . . . . . A 6 LEU HD22 . 30211 1 65 . 1 1 6 6 LEU HD23 H 1 0.887 . . . . . . . A 6 LEU HD23 . 30211 1 66 . 1 1 6 6 LEU CA C 13 58.137 . . . . . . . A 6 LEU CA . 30211 1 67 . 1 1 6 6 LEU CB C 13 41.602 . . . . . . . A 6 LEU CB . 30211 1 68 . 1 1 6 6 LEU CG C 13 26.757 . . . . . . . A 6 LEU CG . 30211 1 69 . 1 1 6 6 LEU CD1 C 13 22.559 . . . . . . . A 6 LEU CD1 . 30211 1 70 . 1 1 6 6 LEU CD2 C 13 21.677 . . . . . . . A 6 LEU CD2 . 30211 1 71 . 1 1 6 6 LEU N N 15 120.320 . . . . . . . A 6 LEU N . 30211 1 72 . 1 1 7 7 LYS H H 1 8.427 . . . . . . . A 7 LYS H . 30211 1 73 . 1 1 7 7 LYS HA H 1 4.088 . . . . . . . A 7 LYS HA . 30211 1 74 . 1 1 7 7 LYS HB2 H 1 1.977 . . . . . . . A 7 LYS HB2 . 30211 1 75 . 1 1 7 7 LYS HB3 H 1 1.922 . . . . . . . A 7 LYS HB3 . 30211 1 76 . 1 1 7 7 LYS HG2 H 1 1.476 . . . . . . . A 7 LYS HG2 . 30211 1 77 . 1 1 7 7 LYS HD2 H 1 1.756 . . . . . . . A 7 LYS HD2 . 30211 1 78 . 1 1 7 7 LYS HD3 H 1 1.739 . . . . . . . A 7 LYS HD3 . 30211 1 79 . 1 1 7 7 LYS HE2 H 1 2.967 . . . . . . . A 7 LYS HE2 . 30211 1 80 . 1 1 7 7 LYS HE3 H 1 3.043 . . . . . . . A 7 LYS HE3 . 30211 1 81 . 1 1 7 7 LYS CA C 13 59.575 . . . . . . . A 7 LYS CA . 30211 1 82 . 1 1 7 7 LYS CB C 13 32.658 . . . . . . . A 7 LYS CB . 30211 1 83 . 1 1 7 7 LYS CG C 13 25.458 . . . . . . . A 7 LYS CG . 30211 1 84 . 1 1 7 7 LYS CD C 13 29.740 . . . . . . . A 7 LYS CD . 30211 1 85 . 1 1 7 7 LYS CE C 13 42.228 . . . . . . . A 7 LYS CE . 30211 1 86 . 1 1 7 7 LYS N N 15 117.764 . . . . . . . A 7 LYS N . 30211 1 87 . 1 1 8 8 GLY H H 1 7.994 . . . . . . . A 8 GLY H . 30211 1 88 . 1 1 8 8 GLY HA2 H 1 3.948 . . . . . . . A 8 GLY HA2 . 30211 1 89 . 1 1 8 8 GLY HA3 H 1 3.921 . . . . . . . A 8 GLY HA3 . 30211 1 90 . 1 1 8 8 GLY CA C 13 43.564 . . . . . . . A 8 GLY CA . 30211 1 91 . 1 1 8 8 GLY N N 15 106.507 . . . . . . . A 8 GLY N . 30211 1 92 . 1 1 9 9 ALA H H 1 8.340 . . . . . . . A 9 ALA H . 30211 1 93 . 1 1 9 9 ALA HA H 1 4.338 . . . . . . . A 9 ALA HA . 30211 1 94 . 1 1 9 9 ALA HB1 H 1 1.569 . . . . . . . A 9 ALA HB1 . 30211 1 95 . 1 1 9 9 ALA HB2 H 1 1.569 . . . . . . . A 9 ALA HB2 . 30211 1 96 . 1 1 9 9 ALA HB3 H 1 1.569 . . . . . . . A 9 ALA HB3 . 30211 1 97 . 1 1 9 9 ALA CA C 13 54.775 . . . . . . . A 9 ALA CA . 30211 1 98 . 1 1 9 9 ALA CB C 13 17.605 . . . . . . . A 9 ALA CB . 30211 1 99 . 1 1 9 9 ALA N N 15 125.043 . . . . . . . A 9 ALA N . 30211 1 100 . 1 1 10 10 ALA H H 1 8.197 . . . . . . . A 10 ALA H . 30211 1 101 . 1 1 10 10 ALA HA H 1 4.126 . . . . . . . A 10 ALA HA . 30211 1 102 . 1 1 10 10 ALA HB1 H 1 1.569 . . . . . . . A 10 ALA HB1 . 30211 1 103 . 1 1 10 10 ALA HB2 H 1 1.569 . . . . . . . A 10 ALA HB2 . 30211 1 104 . 1 1 10 10 ALA HB3 H 1 1.569 . . . . . . . A 10 ALA HB3 . 30211 1 105 . 1 1 10 10 ALA CA C 13 59.213 . . . . . . . A 10 ALA CA . 30211 1 106 . 1 1 10 10 ALA CB C 13 17.614 . . . . . . . A 10 ALA CB . 30211 1 107 . 1 1 10 10 ALA N N 15 119.743 . . . . . . . A 10 ALA N . 30211 1 108 . 1 1 11 11 LYS H H 1 7.891 . . . . . . . A 11 LYS H . 30211 1 109 . 1 1 11 11 LYS HA H 1 4.125 . . . . . . . A 11 LYS HA . 30211 1 110 . 1 1 11 11 LYS HB2 H 1 2.017 . . . . . . . A 11 LYS HB2 . 30211 1 111 . 1 1 11 11 LYS HB3 H 1 1.925 . . . . . . . A 11 LYS HB3 . 30211 1 112 . 1 1 11 11 LYS HG2 H 1 1.676 . . . . . . . A 11 LYS HG2 . 30211 1 113 . 1 1 11 11 LYS HD2 H 1 1.764 . . . . . . . A 11 LYS HD2 . 30211 1 114 . 1 1 11 11 LYS HE2 H 1 3.040 . . . . . . . A 11 LYS HE2 . 30211 1 115 . 1 1 11 11 LYS HE3 H 1 2.954 . . . . . . . A 11 LYS HE3 . 30211 1 116 . 1 1 11 11 LYS CA C 13 59.272 . . . . . . . A 11 LYS CA . 30211 1 117 . 1 1 11 11 LYS CB C 13 32.178 . . . . . . . A 11 LYS CB . 30211 1 118 . 1 1 11 11 LYS CG C 13 24.787 . . . . . . . A 11 LYS CG . 30211 1 119 . 1 1 11 11 LYS CD C 13 29.431 . . . . . . . A 11 LYS CD . 30211 1 120 . 1 1 11 11 LYS CE C 13 42.028 . . . . . . . A 11 LYS CE . 30211 1 121 . 1 1 11 11 LYS N N 15 116.888 . . . . . . . A 11 LYS N . 30211 1 122 . 1 1 12 12 ASP H H 1 8.044 . . . . . . . A 12 ASP H . 30211 1 123 . 1 1 12 12 ASP HA H 1 4.635 . . . . . . . A 12 ASP HA . 30211 1 124 . 1 1 12 12 ASP HB2 H 1 2.928 . . . . . . . A 12 ASP HB2 . 30211 1 125 . 1 1 12 12 ASP HB3 H 1 2.835 . . . . . . . A 12 ASP HB3 . 30211 1 126 . 1 1 12 12 ASP CA C 13 56.926 . . . . . . . A 12 ASP CA . 30211 1 127 . 1 1 12 12 ASP CB C 13 40.785 . . . . . . . A 12 ASP CB . 30211 1 128 . 1 1 12 12 ASP N N 15 121.128 . . . . . . . A 12 ASP N . 30211 1 129 . 1 1 13 13 ILE H H 1 8.480 . . . . . . . A 13 ILE H . 30211 1 130 . 1 1 13 13 ILE HA H 1 3.834 . . . . . . . A 13 ILE HA . 30211 1 131 . 1 1 13 13 ILE HB H 1 1.987 . . . . . . . A 13 ILE HB . 30211 1 132 . 1 1 13 13 ILE HG12 H 1 1.834 . . . . . . . A 13 ILE HG12 . 30211 1 133 . 1 1 13 13 ILE HG13 H 1 1.162 . . . . . . . A 13 ILE HG13 . 30211 1 134 . 1 1 13 13 ILE HG21 H 1 0.999 . . . . . . . A 13 ILE HG21 . 30211 1 135 . 1 1 13 13 ILE HG22 H 1 0.999 . . . . . . . A 13 ILE HG22 . 30211 1 136 . 1 1 13 13 ILE HG23 H 1 0.999 . . . . . . . A 13 ILE HG23 . 30211 1 137 . 1 1 13 13 ILE HD11 H 1 0.901 . . . . . . . A 13 ILE HD11 . 30211 1 138 . 1 1 13 13 ILE HD12 H 1 0.901 . . . . . . . A 13 ILE HD12 . 30211 1 139 . 1 1 13 13 ILE HD13 H 1 0.901 . . . . . . . A 13 ILE HD13 . 30211 1 140 . 1 1 13 13 ILE CA C 13 65.266 . . . . . . . A 13 ILE CA . 30211 1 141 . 1 1 13 13 ILE CB C 13 38.296 . . . . . . . A 13 ILE CB . 30211 1 142 . 1 1 13 13 ILE CG1 C 13 28.916 . . . . . . . A 13 ILE CG1 . 30211 1 143 . 1 1 13 13 ILE CG2 C 13 16.434 . . . . . . . A 13 ILE CG2 . 30211 1 144 . 1 1 13 13 ILE CD1 C 13 12.137 . . . . . . . A 13 ILE CD1 . 30211 1 145 . 1 1 13 13 ILE N N 15 122.482 . . . . . . . A 13 ILE N . 30211 1 146 . 1 1 14 14 ALA H H 1 8.403 . . . . . . . A 14 ALA H . 30211 1 147 . 1 1 14 14 ALA HA H 1 4.124 . . . . . . . A 14 ALA HA . 30211 1 148 . 1 1 14 14 ALA HB1 H 1 1.569 . . . . . . . A 14 ALA HB1 . 30211 1 149 . 1 1 14 14 ALA HB2 H 1 1.569 . . . . . . . A 14 ALA HB2 . 30211 1 150 . 1 1 14 14 ALA HB3 H 1 1.569 . . . . . . . A 14 ALA HB3 . 30211 1 151 . 1 1 14 14 ALA CA C 13 55.372 . . . . . . . A 14 ALA CA . 30211 1 152 . 1 1 14 14 ALA CB C 13 17.614 . . . . . . . A 14 ALA CB . 30211 1 153 . 1 1 14 14 ALA N N 15 122.009 . . . . . . . A 14 ALA N . 30211 1 154 . 1 1 15 15 GLY H H 1 8.263 . . . . . . . A 15 GLY H . 30211 1 155 . 1 1 15 15 GLY HA2 H 1 3.976 . . . . . . . A 15 GLY HA2 . 30211 1 156 . 1 1 15 15 GLY HA3 H 1 3.897 . . . . . . . A 15 GLY HA3 . 30211 1 157 . 1 1 15 15 GLY CA C 13 46.760 . . . . . . . A 15 GLY CA . 30211 1 158 . 1 1 15 15 GLY N N 15 103.563 . . . . . . . A 15 GLY N . 30211 1 159 . 1 1 16 16 HIS H H 1 8.151 . . . . . . . A 16 HIS H . 30211 1 160 . 1 1 16 16 HIS HA H 1 4.426 . . . . . . . A 16 HIS HA . 30211 1 161 . 1 1 16 16 HIS HB2 H 1 3.350 . . . . . . . A 16 HIS HB2 . 30211 1 162 . 1 1 16 16 HIS HD2 H 1 7.059 . . . . . . . A 16 HIS HD2 . 30211 1 163 . 1 1 16 16 HIS CA C 13 59.841 . . . . . . . A 16 HIS CA . 30211 1 164 . 1 1 16 16 HIS CB C 13 29.267 . . . . . . . A 16 HIS CB . 30211 1 165 . 1 1 16 16 HIS N N 15 121.467 . . . . . . . A 16 HIS N . 30211 1 166 . 1 1 17 17 LEU H H 1 8.618 . . . . . . . A 17 LEU H . 30211 1 167 . 1 1 17 17 LEU HA H 1 4.131 . . . . . . . A 17 LEU HA . 30211 1 168 . 1 1 17 17 LEU HB2 H 1 1.933 . . . . . . . A 17 LEU HB2 . 30211 1 169 . 1 1 17 17 LEU HB3 H 1 1.650 . . . . . . . A 17 LEU HB3 . 30211 1 170 . 1 1 17 17 LEU HG H 1 1.878 . . . . . . . A 17 LEU HG . 30211 1 171 . 1 1 17 17 LEU HD11 H 1 0.945 . . . . . . . A 17 LEU HD11 . 30211 1 172 . 1 1 17 17 LEU HD12 H 1 0.945 . . . . . . . A 17 LEU HD12 . 30211 1 173 . 1 1 17 17 LEU HD13 H 1 0.945 . . . . . . . A 17 LEU HD13 . 30211 1 174 . 1 1 17 17 LEU HD21 H 1 0.924 . . . . . . . A 17 LEU HD21 . 30211 1 175 . 1 1 17 17 LEU HD22 H 1 0.924 . . . . . . . A 17 LEU HD22 . 30211 1 176 . 1 1 17 17 LEU HD23 H 1 0.924 . . . . . . . A 17 LEU HD23 . 30211 1 177 . 1 1 17 17 LEU CA C 13 55.374 . . . . . . . A 17 LEU CA . 30211 1 178 . 1 1 17 17 LEU CB C 13 41.680 . . . . . . . A 17 LEU CB . 30211 1 179 . 1 1 17 17 LEU CG C 13 26.744 . . . . . . . A 17 LEU CG . 30211 1 180 . 1 1 17 17 LEU CD1 C 13 24.153 . . . . . . . A 17 LEU CD1 . 30211 1 181 . 1 1 17 17 LEU CD2 C 13 24.592 . . . . . . . A 17 LEU CD2 . 30211 1 182 . 1 1 17 17 LEU N N 15 121.214 . . . . . . . A 17 LEU N . 30211 1 183 . 1 1 18 18 ALA H H 1 8.535 . . . . . . . A 18 ALA H . 30211 1 184 . 1 1 18 18 ALA HA H 1 4.098 . . . . . . . A 18 ALA HA . 30211 1 185 . 1 1 18 18 ALA HB1 H 1 1.547 . . . . . . . A 18 ALA HB1 . 30211 1 186 . 1 1 18 18 ALA HB2 H 1 1.547 . . . . . . . A 18 ALA HB2 . 30211 1 187 . 1 1 18 18 ALA HB3 H 1 1.547 . . . . . . . A 18 ALA HB3 . 30211 1 188 . 1 1 18 18 ALA CA C 13 59.579 . . . . . . . A 18 ALA CA . 30211 1 189 . 1 1 18 18 ALA CB C 13 17.634 . . . . . . . A 18 ALA CB . 30211 1 190 . 1 1 18 18 ALA N N 15 120.603 . . . . . . . A 18 ALA N . 30211 1 191 . 1 1 19 19 SER H H 1 7.850 . . . . . . . A 19 SER H . 30211 1 192 . 1 1 19 19 SER HA H 1 4.233 . . . . . . . A 19 SER HA . 30211 1 193 . 1 1 19 19 SER HB2 H 1 4.052 . . . . . . . A 19 SER HB2 . 30211 1 194 . 1 1 19 19 SER CA C 13 61.191 . . . . . . . A 19 SER CA . 30211 1 195 . 1 1 19 19 SER CB C 13 63.177 . . . . . . . A 19 SER CB . 30211 1 196 . 1 1 19 19 SER N N 15 110.985 . . . . . . . A 19 SER N . 30211 1 197 . 1 1 20 20 LYS H H 1 7.772 . . . . . . . A 20 LYS H . 30211 1 198 . 1 1 20 20 LYS HA H 1 4.287 . . . . . . . A 20 LYS HA . 30211 1 199 . 1 1 20 20 LYS HB2 H 1 2.020 . . . . . . . A 20 LYS HB2 . 30211 1 200 . 1 1 20 20 LYS HG2 H 1 1.534 . . . . . . . A 20 LYS HG2 . 30211 1 201 . 1 1 20 20 LYS HD2 H 1 1.761 . . . . . . . A 20 LYS HD2 . 30211 1 202 . 1 1 20 20 LYS HD3 H 1 1.693 . . . . . . . A 20 LYS HD3 . 30211 1 203 . 1 1 20 20 LYS HE2 H 1 3.028 . . . . . . . A 20 LYS HE2 . 30211 1 204 . 1 1 20 20 LYS HE3 H 1 2.946 . . . . . . . A 20 LYS HE3 . 30211 1 205 . 1 1 20 20 LYS CA C 13 57.625 . . . . . . . A 20 LYS CA . 30211 1 206 . 1 1 20 20 LYS CB C 13 32.273 . . . . . . . A 20 LYS CB . 30211 1 207 . 1 1 20 20 LYS CG C 13 24.427 . . . . . . . A 20 LYS CG . 30211 1 208 . 1 1 20 20 LYS CD C 13 28.420 . . . . . . . A 20 LYS CD . 30211 1 209 . 1 1 20 20 LYS CE C 13 42.026 . . . . . . . A 20 LYS CE . 30211 1 210 . 1 1 20 20 LYS N N 15 121.357 . . . . . . . A 20 LYS N . 30211 1 211 . 1 1 21 21 VAL H H 1 7.962 . . . . . . . A 21 VAL H . 30211 1 212 . 1 1 21 21 VAL HA H 1 3.975 . . . . . . . A 21 VAL HA . 30211 1 213 . 1 1 21 21 VAL HB H 1 2.207 . . . . . . . A 21 VAL HB . 30211 1 214 . 1 1 21 21 VAL HG11 H 1 1.059 . . . . . . . A 21 VAL HG11 . 30211 1 215 . 1 1 21 21 VAL HG12 H 1 1.059 . . . . . . . A 21 VAL HG12 . 30211 1 216 . 1 1 21 21 VAL HG13 H 1 1.059 . . . . . . . A 21 VAL HG13 . 30211 1 217 . 1 1 21 21 VAL HG21 H 1 1.007 . . . . . . . A 21 VAL HG21 . 30211 1 218 . 1 1 21 21 VAL HG22 H 1 1.007 . . . . . . . A 21 VAL HG22 . 30211 1 219 . 1 1 21 21 VAL HG23 H 1 1.007 . . . . . . . A 21 VAL HG23 . 30211 1 220 . 1 1 21 21 VAL CA C 13 64.619 . . . . . . . A 21 VAL CA . 30211 1 221 . 1 1 21 21 VAL CB C 13 32.452 . . . . . . . A 21 VAL CB . 30211 1 222 . 1 1 21 21 VAL CG1 C 13 20.787 . . . . . . . A 21 VAL CG1 . 30211 1 223 . 1 1 21 21 VAL N N 15 117.392 . . . . . . . A 21 VAL N . 30211 1 224 . 1 1 22 22 MET H H 1 8.119 . . . . . . . A 22 MET H . 30211 1 225 . 1 1 22 22 MET HA H 1 4.431 . . . . . . . A 22 MET HA . 30211 1 226 . 1 1 22 22 MET HB2 H 1 2.183 . . . . . . . A 22 MET HB2 . 30211 1 227 . 1 1 22 22 MET HB3 H 1 2.131 . . . . . . . A 22 MET HB3 . 30211 1 228 . 1 1 22 22 MET HG2 H 1 2.698 . . . . . . . A 22 MET HG2 . 30211 1 229 . 1 1 22 22 MET HG3 H 1 2.600 . . . . . . . A 22 MET HG3 . 30211 1 230 . 1 1 22 22 MET CA C 13 55.966 . . . . . . . A 22 MET CA . 30211 1 231 . 1 1 22 22 MET CB C 13 32.742 . . . . . . . A 22 MET CB . 30211 1 232 . 1 1 22 22 MET CG C 13 32.274 . . . . . . . A 22 MET CG . 30211 1 233 . 1 1 22 22 MET N N 15 118.290 . . . . . . . A 22 MET N . 30211 1 stop_ save_