data_30216 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30216 _Entry.Title ; Ocellatin-F1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-18 _Entry.Accession_date 2016-12-18 _Entry.Last_release_date 2017-02-22 _Entry.Original_release_date 2017-02-22 _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. . . 30216 2 D. 'dos Santos' D. M. . . 30216 3 V. Santos V. M. . . 30216 4 D. Pilo-Veloso D. . . . 30216 5 M. 'de Lima' M. E. . . 30216 6 J. Resende J. M. . . 30216 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALPHA HELIX' . 30216 'AMPHIPATHIC CHARACTER' . 30216 'ANTIMICROBIAL PEPTIDE' . 30216 'ANTIMICROBIAL PROTEIN' . 30216 'C-TERMINAL CARBOXYAMIDATION' . 30216 OCELLATIN . 30216 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30216 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 30216 '15N chemical shifts' 24 30216 '1H chemical shifts' 166 30216 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 . . 2017-02-24 . original BMRB . 30216 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30211 'Ocellatin LB1' 30216 BMRB 30212 'Ocellatin LB2' 30216 BMRB 30213 'Ocellatin F1' 30216 BMRB 30214 'Ocellatin LB1' 30216 BMRB 30215 'Ocellatin K1 (24)' 30216 BMRB 30217 'Ocellatin LB1' 30216 BMRB 30218 'Ocellatin LB2' 30216 BMRB 30219 'Ocellatin F1' 30216 PDB 5U9Y 'BMRB Entry Tracking System' 30216 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30216 _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. . . 30216 1 2 D. 'dos Santos' D. M. . . 30216 1 3 V. Santos V. M. . . 30216 1 4 D. Pilo-Veloso D. . . . 30216 1 5 M. 'de Lima' M. E. . . 30216 1 6 J. Resende J. M. . . 30216 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30216 _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 . . . . . . 30216 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30216 _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 . 30216 1 2 . VAL . 30216 1 3 . VAL . 30216 1 4 . ASP . 30216 1 5 . ILE . 30216 1 6 . LEU . 30216 1 7 . LYS . 30216 1 8 . GLY . 30216 1 9 . ALA . 30216 1 10 . ALA . 30216 1 11 . LYS . 30216 1 12 . ASP . 30216 1 13 . ILE . 30216 1 14 . ALA . 30216 1 15 . GLY . 30216 1 16 . HIS . 30216 1 17 . LEU . 30216 1 18 . ALA . 30216 1 19 . SER . 30216 1 20 . LYS . 30216 1 21 . VAL . 30216 1 22 . MET . 30216 1 23 . ASN . 30216 1 24 . LYS . 30216 1 25 . LEU . 30216 1 26 . NH2 . 30216 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 30216 1 . VAL 2 2 30216 1 . VAL 3 3 30216 1 . ASP 4 4 30216 1 . ILE 5 5 30216 1 . LEU 6 6 30216 1 . LYS 7 7 30216 1 . GLY 8 8 30216 1 . ALA 9 9 30216 1 . ALA 10 10 30216 1 . LYS 11 11 30216 1 . ASP 12 12 30216 1 . ILE 13 13 30216 1 . ALA 14 14 30216 1 . GLY 15 15 30216 1 . HIS 16 16 30216 1 . LEU 17 17 30216 1 . ALA 18 18 30216 1 . SER 19 19 30216 1 . LYS 20 20 30216 1 . VAL 21 21 30216 1 . MET 22 22 30216 1 . ASN 23 23 30216 1 . LYS 24 24 30216 1 . LEU 25 25 30216 1 . NH2 26 26 30216 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 30216 _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 . 326593 organism . 'Leptodactylus knudseni' "Knudsen's thin-toed frog" . . Eukaryota Metazoa Leptodactylus knudseni . . . . . . . . . . . . . 30216 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 30216 _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' . . . . . . . . . . . . . . . . 30216 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 30216 _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 30216 NH2 N SMILES ACDLabs 10.04 30216 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30216 NH2 [NH2] SMILES CACTVS 3.341 30216 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30216 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30216 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30216 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 30216 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30216 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 . 30216 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30216 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30216 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 . 30216 NH2 2 . SING N HN2 no N 2 . 30216 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30216 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM Ocellatin-F1, 400 mM d-38 DPC, 5 % 99.75 D2O, 1 mM DSS, 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 . . % . . . . 30216 1 2 DPC [D-38] . . . . . . 400 . . mM . . . . 30216 1 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30216 1 4 Ocellatin-F1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30216 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 30216 _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 30216 1 pressure 1 . atm 30216 1 temperature 293.15 . K 30216 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30216 _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' . . 30216 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30216 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30216 _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' . . 30216 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30216 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30216 _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' . . 30216 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30216 3 'data analysis' 30216 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30216 _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' . . 30216 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30216 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30216 _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' . . 30216 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30216 5 refinement 30216 5 'structure calculation' 30216 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30216 _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' . . 30216 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30216 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 30216 _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 30216 _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 . . . 30216 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 30216 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30216 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30216 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30216 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30216 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 30216 _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 . . . . . 30216 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30216 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 30216 _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' . . . 30216 1 2 '2D 1H-1H NOESY' . . . 30216 1 3 '2D 1H-15N HSQC' . . . 30216 1 4 '2D 1H-13C HSQC' . . . 30216 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 4.093 . . . . . . A 1 GLY HA2 . 30216 1 2 . 1 1 1 1 GLY HA3 H 1 3.964 . . . . . . A 1 GLY HA3 . 30216 1 3 . 1 1 1 1 GLY CA C 13 43.471 . . . . . . A 1 GLY CA . 30216 1 4 . 1 1 2 2 VAL H H 1 9.477 . . . . . . A 2 VAL H . 30216 1 5 . 1 1 2 2 VAL HA H 1 3.667 . . . . . . A 2 VAL HA . 30216 1 6 . 1 1 2 2 VAL HB H 1 2.151 . . . . . . A 2 VAL HB . 30216 1 7 . 1 1 2 2 VAL HG11 H 1 1.099 . . . . . . A 2 VAL HG11 . 30216 1 8 . 1 1 2 2 VAL HG12 H 1 1.099 . . . . . . A 2 VAL HG12 . 30216 1 9 . 1 1 2 2 VAL HG13 H 1 1.099 . . . . . . A 2 VAL HG13 . 30216 1 10 . 1 1 2 2 VAL HG21 H 1 0.963 . . . . . . A 2 VAL HG21 . 30216 1 11 . 1 1 2 2 VAL HG22 H 1 0.963 . . . . . . A 2 VAL HG22 . 30216 1 12 . 1 1 2 2 VAL HG23 H 1 0.963 . . . . . . A 2 VAL HG23 . 30216 1 13 . 1 1 2 2 VAL CA C 13 66.743 . . . . . . A 2 VAL CA . 30216 1 14 . 1 1 2 2 VAL CB C 13 32.091 . . . . . . A 2 VAL CB . 30216 1 15 . 1 1 2 2 VAL CG1 C 13 22.902 . . . . . . A 2 VAL CG1 . 30216 1 16 . 1 1 2 2 VAL CG2 C 13 21.480 . . . . . . A 2 VAL CG2 . 30216 1 17 . 1 1 2 2 VAL N N 15 122.385 . . . . . . A 2 VAL N . 30216 1 18 . 1 1 3 3 VAL H H 1 8.876 . . . . . . A 3 VAL H . 30216 1 19 . 1 1 3 3 VAL HA H 1 3.532 . . . . . . A 3 VAL HA . 30216 1 20 . 1 1 3 3 VAL HB H 1 2.095 . . . . . . A 3 VAL HB . 30216 1 21 . 1 1 3 3 VAL HG11 H 1 1.067 . . . . . . A 3 VAL HG11 . 30216 1 22 . 1 1 3 3 VAL HG12 H 1 1.067 . . . . . . A 3 VAL HG12 . 30216 1 23 . 1 1 3 3 VAL HG13 H 1 1.067 . . . . . . A 3 VAL HG13 . 30216 1 24 . 1 1 3 3 VAL HG21 H 1 0.959 . . . . . . A 3 VAL HG21 . 30216 1 25 . 1 1 3 3 VAL HG22 H 1 0.959 . . . . . . A 3 VAL HG22 . 30216 1 26 . 1 1 3 3 VAL HG23 H 1 0.959 . . . . . . A 3 VAL HG23 . 30216 1 27 . 1 1 3 3 VAL CA C 13 67.701 . . . . . . A 3 VAL CA . 30216 1 28 . 1 1 3 3 VAL CB C 13 30.973 . . . . . . A 3 VAL CB . 30216 1 29 . 1 1 3 3 VAL CG1 C 13 23.895 . . . . . . A 3 VAL CG1 . 30216 1 30 . 1 1 3 3 VAL CG2 C 13 21.489 . . . . . . A 3 VAL CG2 . 30216 1 31 . 1 1 3 3 VAL N N 15 119.577 . . . . . . A 3 VAL N . 30216 1 32 . 1 1 4 4 ASP H H 1 7.703 . . . . . . A 4 ASP H . 30216 1 33 . 1 1 4 4 ASP HA H 1 4.327 . . . . . . A 4 ASP HA . 30216 1 34 . 1 1 4 4 ASP HB2 H 1 2.768 . . . . . . A 4 ASP HB2 . 30216 1 35 . 1 1 4 4 ASP HB3 H 1 2.708 . . . . . . A 4 ASP HB3 . 30216 1 36 . 1 1 4 4 ASP CA C 13 57.618 . . . . . . A 4 ASP CA . 30216 1 37 . 1 1 4 4 ASP CB C 13 40.669 . . . . . . A 4 ASP CB . 30216 1 38 . 1 1 4 4 ASP N N 15 118.180 . . . . . . A 4 ASP N . 30216 1 39 . 1 1 5 5 ILE H H 1 7.799 . . . . . . A 5 ILE H . 30216 1 40 . 1 1 5 5 ILE HA H 1 3.832 . . . . . . A 5 ILE HA . 30216 1 41 . 1 1 5 5 ILE HB H 1 2.055 . . . . . . A 5 ILE HB . 30216 1 42 . 1 1 5 5 ILE HG12 H 1 1.728 . . . . . . A 5 ILE HG12 . 30216 1 43 . 1 1 5 5 ILE HG13 H 1 1.235 . . . . . . A 5 ILE HG13 . 30216 1 44 . 1 1 5 5 ILE HG21 H 1 0.909 . . . . . . A 5 ILE HG21 . 30216 1 45 . 1 1 5 5 ILE HG22 H 1 0.909 . . . . . . A 5 ILE HG22 . 30216 1 46 . 1 1 5 5 ILE HG23 H 1 0.909 . . . . . . A 5 ILE HG23 . 30216 1 47 . 1 1 5 5 ILE HD11 H 1 0.848 . . . . . . A 5 ILE HD11 . 30216 1 48 . 1 1 5 5 ILE HD12 H 1 0.848 . . . . . . A 5 ILE HD12 . 30216 1 49 . 1 1 5 5 ILE HD13 H 1 0.848 . . . . . . A 5 ILE HD13 . 30216 1 50 . 1 1 5 5 ILE CA C 13 64.377 . . . . . . A 5 ILE CA . 30216 1 51 . 1 1 5 5 ILE CB C 13 37.859 . . . . . . A 5 ILE CB . 30216 1 52 . 1 1 5 5 ILE CG2 C 13 17.774 . . . . . . A 5 ILE CG2 . 30216 1 53 . 1 1 5 5 ILE CD1 C 13 13.954 . . . . . . A 5 ILE CD1 . 30216 1 54 . 1 1 5 5 ILE N N 15 122.560 . . . . . . A 5 ILE N . 30216 1 55 . 1 1 6 6 LEU H H 1 8.302 . . . . . . A 6 LEU H . 30216 1 56 . 1 1 6 6 LEU HA H 1 4.018 . . . . . . A 6 LEU HA . 30216 1 57 . 1 1 6 6 LEU HB2 H 1 1.815 . . . . . . A 6 LEU HB2 . 30216 1 58 . 1 1 6 6 LEU HB3 H 1 1.590 . . . . . . A 6 LEU HB3 . 30216 1 59 . 1 1 6 6 LEU HG H 1 1.923 . . . . . . A 6 LEU HG . 30216 1 60 . 1 1 6 6 LEU HD11 H 1 0.857 . . . . . . A 6 LEU HD11 . 30216 1 61 . 1 1 6 6 LEU HD12 H 1 0.857 . . . . . . A 6 LEU HD12 . 30216 1 62 . 1 1 6 6 LEU HD13 H 1 0.857 . . . . . . A 6 LEU HD13 . 30216 1 63 . 1 1 6 6 LEU HD21 H 1 0.819 . . . . . . A 6 LEU HD21 . 30216 1 64 . 1 1 6 6 LEU HD22 H 1 0.819 . . . . . . A 6 LEU HD22 . 30216 1 65 . 1 1 6 6 LEU HD23 H 1 0.819 . . . . . . A 6 LEU HD23 . 30216 1 66 . 1 1 6 6 LEU CA C 13 58.141 . . . . . . A 6 LEU CA . 30216 1 67 . 1 1 6 6 LEU CB C 13 42.462 . . . . . . A 6 LEU CB . 30216 1 68 . 1 1 6 6 LEU CG C 13 26.775 . . . . . . A 6 LEU CG . 30216 1 69 . 1 1 6 6 LEU CD1 C 13 26.397 . . . . . . A 6 LEU CD1 . 30216 1 70 . 1 1 6 6 LEU CD2 C 13 23.247 . . . . . . A 6 LEU CD2 . 30216 1 71 . 1 1 6 6 LEU N N 15 120.386 . . . . . . A 6 LEU N . 30216 1 72 . 1 1 7 7 LYS H H 1 8.642 . . . . . . A 7 LYS H . 30216 1 73 . 1 1 7 7 LYS HA H 1 3.846 . . . . . . A 7 LYS HA . 30216 1 74 . 1 1 7 7 LYS HB2 H 1 1.940 . . . . . . A 7 LYS HB2 . 30216 1 75 . 1 1 7 7 LYS HB3 H 1 1.869 . . . . . . A 7 LYS HB3 . 30216 1 76 . 1 1 7 7 LYS HG2 H 1 1.501 . . . . . . A 7 LYS HG2 . 30216 1 77 . 1 1 7 7 LYS HG3 H 1 1.278 . . . . . . A 7 LYS HG3 . 30216 1 78 . 1 1 7 7 LYS HD2 H 1 1.731 . . . . . . A 7 LYS HD2 . 30216 1 79 . 1 1 7 7 LYS HE2 H 1 2.912 . . . . . . A 7 LYS HE2 . 30216 1 80 . 1 1 7 7 LYS HE3 H 1 2.818 . . . . . . A 7 LYS HE3 . 30216 1 81 . 1 1 7 7 LYS CA C 13 60.706 . . . . . . A 7 LYS CA . 30216 1 82 . 1 1 7 7 LYS CB C 13 33.140 . . . . . . A 7 LYS CB . 30216 1 83 . 1 1 7 7 LYS CG C 13 24.889 . . . . . . A 7 LYS CG . 30216 1 84 . 1 1 7 7 LYS CD C 13 28.608 . . . . . . A 7 LYS CD . 30216 1 85 . 1 1 7 7 LYS CE C 13 42.076 . . . . . . A 7 LYS CE . 30216 1 86 . 1 1 7 7 LYS N N 15 117.961 . . . . . . A 7 LYS N . 30216 1 87 . 1 1 8 8 GLY H H 1 8.003 . . . . . . A 8 GLY H . 30216 1 88 . 1 1 8 8 GLY HA2 H 1 3.920 . . . . . . A 8 GLY HA2 . 30216 1 89 . 1 1 8 8 GLY HA3 H 1 3.842 . . . . . . A 8 GLY HA3 . 30216 1 90 . 1 1 8 8 GLY CA C 13 47.248 . . . . . . A 8 GLY CA . 30216 1 91 . 1 1 8 8 GLY N N 15 105.843 . . . . . . A 8 GLY N . 30216 1 92 . 1 1 9 9 ALA H H 1 8.332 . . . . . . A 9 ALA H . 30216 1 93 . 1 1 9 9 ALA HA H 1 4.240 . . . . . . A 9 ALA HA . 30216 1 94 . 1 1 9 9 ALA HB1 H 1 1.500 . . . . . . A 9 ALA HB1 . 30216 1 95 . 1 1 9 9 ALA HB2 H 1 1.500 . . . . . . A 9 ALA HB2 . 30216 1 96 . 1 1 9 9 ALA HB3 H 1 1.500 . . . . . . A 9 ALA HB3 . 30216 1 97 . 1 1 9 9 ALA CA C 13 54.679 . . . . . . A 9 ALA CA . 30216 1 98 . 1 1 9 9 ALA CB C 13 18.754 . . . . . . A 9 ALA CB . 30216 1 99 . 1 1 9 9 ALA N N 15 124.632 . . . . . . A 9 ALA N . 30216 1 100 . 1 1 10 10 ALA H H 1 8.438 . . . . . . A 10 ALA H . 30216 1 101 . 1 1 10 10 ALA HA H 1 3.929 . . . . . . A 10 ALA HA . 30216 1 102 . 1 1 10 10 ALA HB1 H 1 1.500 . . . . . . A 10 ALA HB1 . 30216 1 103 . 1 1 10 10 ALA HB2 H 1 1.500 . . . . . . A 10 ALA HB2 . 30216 1 104 . 1 1 10 10 ALA HB3 H 1 1.500 . . . . . . A 10 ALA HB3 . 30216 1 105 . 1 1 10 10 ALA CA C 13 55.515 . . . . . . A 10 ALA CA . 30216 1 106 . 1 1 10 10 ALA CB C 13 18.559 . . . . . . A 10 ALA CB . 30216 1 107 . 1 1 11 11 LYS H H 1 8.111 . . . . . . A 11 LYS H . 30216 1 108 . 1 1 11 11 LYS HA H 1 3.897 . . . . . . A 11 LYS HA . 30216 1 109 . 1 1 11 11 LYS HB2 H 1 1.948 . . . . . . A 11 LYS HB2 . 30216 1 110 . 1 1 11 11 LYS HG2 H 1 1.636 . . . . . . A 11 LYS HG2 . 30216 1 111 . 1 1 11 11 LYS HG3 H 1 1.415 . . . . . . A 11 LYS HG3 . 30216 1 112 . 1 1 11 11 LYS HD2 H 1 1.727 . . . . . . A 11 LYS HD2 . 30216 1 113 . 1 1 11 11 LYS HE2 H 1 2.919 . . . . . . A 11 LYS HE2 . 30216 1 114 . 1 1 11 11 LYS CA C 13 60.088 . . . . . . A 11 LYS CA . 30216 1 115 . 1 1 11 11 LYS CB C 13 33.107 . . . . . . A 11 LYS CB . 30216 1 116 . 1 1 11 11 LYS CG C 13 25.840 . . . . . . A 11 LYS CG . 30216 1 117 . 1 1 11 11 LYS CD C 13 28.848 . . . . . . A 11 LYS CD . 30216 1 118 . 1 1 11 11 LYS CE C 13 42.026 . . . . . . A 11 LYS CE . 30216 1 119 . 1 1 11 11 LYS N N 15 116.869 . . . . . . A 11 LYS N . 30216 1 120 . 1 1 12 12 ASP H H 1 8.054 . . . . . . A 12 ASP H . 30216 1 121 . 1 1 12 12 ASP HA H 1 4.505 . . . . . . A 12 ASP HA . 30216 1 122 . 1 1 12 12 ASP HB2 H 1 3.052 . . . . . . A 12 ASP HB2 . 30216 1 123 . 1 1 12 12 ASP HB3 H 1 2.890 . . . . . . A 12 ASP HB3 . 30216 1 124 . 1 1 12 12 ASP CA C 13 55.529 . . . . . . A 12 ASP CA . 30216 1 125 . 1 1 12 12 ASP CB C 13 38.627 . . . . . . A 12 ASP CB . 30216 1 126 . 1 1 12 12 ASP N N 15 119.270 . . . . . . A 12 ASP N . 30216 1 127 . 1 1 13 13 ILE H H 1 8.454 . . . . . . A 13 ILE H . 30216 1 128 . 1 1 13 13 ILE HA H 1 3.763 . . . . . . A 13 ILE HA . 30216 1 129 . 1 1 13 13 ILE HB H 1 1.961 . . . . . . A 13 ILE HB . 30216 1 130 . 1 1 13 13 ILE HG12 H 1 1.821 . . . . . . A 13 ILE HG12 . 30216 1 131 . 1 1 13 13 ILE HG13 H 1 1.104 . . . . . . A 13 ILE HG13 . 30216 1 132 . 1 1 13 13 ILE HG21 H 1 0.910 . . . . . . A 13 ILE HG21 . 30216 1 133 . 1 1 13 13 ILE HG22 H 1 0.910 . . . . . . A 13 ILE HG22 . 30216 1 134 . 1 1 13 13 ILE HG23 H 1 0.910 . . . . . . A 13 ILE HG23 . 30216 1 135 . 1 1 13 13 ILE HD11 H 1 0.827 . . . . . . A 13 ILE HD11 . 30216 1 136 . 1 1 13 13 ILE HD12 H 1 0.827 . . . . . . A 13 ILE HD12 . 30216 1 137 . 1 1 13 13 ILE HD13 H 1 0.827 . . . . . . A 13 ILE HD13 . 30216 1 138 . 1 1 13 13 ILE CA C 13 64.961 . . . . . . A 13 ILE CA . 30216 1 139 . 1 1 13 13 ILE CB C 13 38.406 . . . . . . A 13 ILE CB . 30216 1 140 . 1 1 13 13 ILE CG1 C 13 29.413 . . . . . . A 13 ILE CG1 . 30216 1 141 . 1 1 13 13 ILE CG2 C 13 17.774 . . . . . . A 13 ILE CG2 . 30216 1 142 . 1 1 13 13 ILE CD1 C 13 14.032 . . . . . . A 13 ILE CD1 . 30216 1 143 . 1 1 13 13 ILE N N 15 119.970 . . . . . . A 13 ILE N . 30216 1 144 . 1 1 14 14 ALA H H 1 8.519 . . . . . . A 14 ALA H . 30216 1 145 . 1 1 14 14 ALA HA H 1 3.972 . . . . . . A 14 ALA HA . 30216 1 146 . 1 1 14 14 ALA HB1 H 1 1.510 . . . . . . A 14 ALA HB1 . 30216 1 147 . 1 1 14 14 ALA HB2 H 1 1.510 . . . . . . A 14 ALA HB2 . 30216 1 148 . 1 1 14 14 ALA HB3 H 1 1.510 . . . . . . A 14 ALA HB3 . 30216 1 149 . 1 1 14 14 ALA CA C 13 55.508 . . . . . . A 14 ALA CA . 30216 1 150 . 1 1 14 14 ALA CB C 13 18.288 . . . . . . A 14 ALA CB . 30216 1 151 . 1 1 14 14 ALA N N 15 122.089 . . . . . . A 14 ALA N . 30216 1 152 . 1 1 15 15 GLY H H 1 8.323 . . . . . . A 15 GLY H . 30216 1 153 . 1 1 15 15 GLY HA2 H 1 4.026 . . . . . . A 15 GLY HA2 . 30216 1 154 . 1 1 15 15 GLY HA3 H 1 3.836 . . . . . . A 15 GLY HA3 . 30216 1 155 . 1 1 15 15 GLY CA C 13 46.932 . . . . . . A 15 GLY CA . 30216 1 156 . 1 1 15 15 GLY N N 15 104.099 . . . . . . A 15 GLY N . 30216 1 157 . 1 1 16 16 HIS H H 1 7.989 . . . . . . A 16 HIS H . 30216 1 158 . 1 1 16 16 HIS HA H 1 4.584 . . . . . . A 16 HIS HA . 30216 1 159 . 1 1 16 16 HIS HB2 H 1 3.315 . . . . . . A 16 HIS HB2 . 30216 1 160 . 1 1 16 16 HIS HD2 H 1 7.291 . . . . . . A 16 HIS HD2 . 30216 1 161 . 1 1 16 16 HIS CB C 13 28.830 . . . . . . A 16 HIS CB . 30216 1 162 . 1 1 16 16 HIS N N 15 118.644 . . . . . . A 16 HIS N . 30216 1 163 . 1 1 17 17 LEU H H 1 8.296 . . . . . . A 17 LEU H . 30216 1 164 . 1 1 17 17 LEU HA H 1 4.187 . . . . . . A 17 LEU HA . 30216 1 165 . 1 1 17 17 LEU HB2 H 1 1.817 . . . . . . A 17 LEU HB2 . 30216 1 166 . 1 1 17 17 LEU HB3 H 1 1.594 . . . . . . A 17 LEU HB3 . 30216 1 167 . 1 1 17 17 LEU HD11 H 1 0.886 . . . . . . A 17 LEU HD11 . 30216 1 168 . 1 1 17 17 LEU HD12 H 1 0.886 . . . . . . A 17 LEU HD12 . 30216 1 169 . 1 1 17 17 LEU HD13 H 1 0.886 . . . . . . A 17 LEU HD13 . 30216 1 170 . 1 1 17 17 LEU HD21 H 1 0.850 . . . . . . A 17 LEU HD21 . 30216 1 171 . 1 1 17 17 LEU HD22 H 1 0.850 . . . . . . A 17 LEU HD22 . 30216 1 172 . 1 1 17 17 LEU HD23 H 1 0.850 . . . . . . A 17 LEU HD23 . 30216 1 173 . 1 1 17 17 LEU CA C 13 57.095 . . . . . . A 17 LEU CA . 30216 1 174 . 1 1 17 17 LEU CB C 13 42.410 . . . . . . A 17 LEU CB . 30216 1 175 . 1 1 17 17 LEU CD1 C 13 25.855 . . . . . . A 17 LEU CD1 . 30216 1 176 . 1 1 17 17 LEU CD2 C 13 24.083 . . . . . . A 17 LEU CD2 . 30216 1 177 . 1 1 17 17 LEU N N 15 119.512 . . . . . . A 17 LEU N . 30216 1 178 . 1 1 18 18 ALA H H 1 8.500 . . . . . . A 18 ALA H . 30216 1 179 . 1 1 18 18 ALA HA H 1 3.959 . . . . . . A 18 ALA HA . 30216 1 180 . 1 1 18 18 ALA HB1 H 1 1.510 . . . . . . A 18 ALA HB1 . 30216 1 181 . 1 1 18 18 ALA HB2 H 1 1.510 . . . . . . A 18 ALA HB2 . 30216 1 182 . 1 1 18 18 ALA HB3 H 1 1.510 . . . . . . A 18 ALA HB3 . 30216 1 183 . 1 1 18 18 ALA CA C 13 55.496 . . . . . . A 18 ALA CA . 30216 1 184 . 1 1 18 18 ALA CB C 13 18.559 . . . . . . A 18 ALA CB . 30216 1 185 . 1 1 18 18 ALA N N 15 121.269 . . . . . . A 18 ALA N . 30216 1 186 . 1 1 19 19 SER H H 1 8.139 . . . . . . A 19 SER H . 30216 1 187 . 1 1 19 19 SER HA H 1 4.173 . . . . . . A 19 SER HA . 30216 1 188 . 1 1 19 19 SER HB2 H 1 3.941 . . . . . . A 19 SER HB2 . 30216 1 189 . 1 1 19 19 SER CA C 13 55.647 . . . . . . A 19 SER CA . 30216 1 190 . 1 1 19 19 SER CB C 13 62.811 . . . . . . A 19 SER CB . 30216 1 191 . 1 1 19 19 SER N N 15 112.266 . . . . . . A 19 SER N . 30216 1 192 . 1 1 20 20 LYS H H 1 7.793 . . . . . . A 20 LYS H . 30216 1 193 . 1 1 20 20 LYS HA H 1 4.178 . . . . . . A 20 LYS HA . 30216 1 194 . 1 1 20 20 LYS HB2 H 1 1.982 . . . . . . A 20 LYS HB2 . 30216 1 195 . 1 1 20 20 LYS HB3 H 1 1.882 . . . . . . A 20 LYS HB3 . 30216 1 196 . 1 1 20 20 LYS HG2 H 1 1.516 . . . . . . A 20 LYS HG2 . 30216 1 197 . 1 1 20 20 LYS HG3 H 1 1.475 . . . . . . A 20 LYS HG3 . 30216 1 198 . 1 1 20 20 LYS HD2 H 1 1.729 . . . . . . A 20 LYS HD2 . 30216 1 199 . 1 1 20 20 LYS HE2 H 1 2.908 . . . . . . A 20 LYS HE2 . 30216 1 200 . 1 1 20 20 LYS CA C 13 58.545 . . . . . . A 20 LYS CA . 30216 1 201 . 1 1 20 20 LYS CB C 13 32.432 . . . . . . A 20 LYS CB . 30216 1 202 . 1 1 20 20 LYS CG C 13 25.356 . . . . . . A 20 LYS CG . 30216 1 203 . 1 1 20 20 LYS CD C 13 30.303 . . . . . . A 20 LYS CD . 30216 1 204 . 1 1 20 20 LYS CE C 13 42.026 . . . . . . A 20 LYS CE . 30216 1 205 . 1 1 20 20 LYS N N 15 121.225 . . . . . . A 20 LYS N . 30216 1 206 . 1 1 21 21 VAL H H 1 8.017 . . . . . . A 21 VAL H . 30216 1 207 . 1 1 21 21 VAL HA H 1 3.695 . . . . . . A 21 VAL HA . 30216 1 208 . 1 1 21 21 VAL HB H 1 2.176 . . . . . . A 21 VAL HB . 30216 1 209 . 1 1 21 21 VAL HG11 H 1 1.007 . . . . . . A 21 VAL HG11 . 30216 1 210 . 1 1 21 21 VAL HG12 H 1 1.007 . . . . . . A 21 VAL HG12 . 30216 1 211 . 1 1 21 21 VAL HG13 H 1 1.007 . . . . . . A 21 VAL HG13 . 30216 1 212 . 1 1 21 21 VAL HG21 H 1 0.912 . . . . . . A 21 VAL HG21 . 30216 1 213 . 1 1 21 21 VAL HG22 H 1 0.912 . . . . . . A 21 VAL HG22 . 30216 1 214 . 1 1 21 21 VAL HG23 H 1 0.912 . . . . . . A 21 VAL HG23 . 30216 1 215 . 1 1 21 21 VAL CA C 13 65.928 . . . . . . A 21 VAL CA . 30216 1 216 . 1 1 21 21 VAL CB C 13 32.122 . . . . . . A 21 VAL CB . 30216 1 217 . 1 1 21 21 VAL CG1 C 13 22.802 . . . . . . A 21 VAL CG1 . 30216 1 218 . 1 1 21 21 VAL CG2 C 13 21.813 . . . . . . A 21 VAL CG2 . 30216 1 219 . 1 1 21 21 VAL N N 15 117.459 . . . . . . A 21 VAL N . 30216 1 220 . 1 1 22 22 MET H H 1 8.348 . . . . . . A 22 MET H . 30216 1 221 . 1 1 22 22 MET HA H 1 4.199 . . . . . . A 22 MET HA . 30216 1 222 . 1 1 22 22 MET HB2 H 1 2.119 . . . . . . A 22 MET HB2 . 30216 1 223 . 1 1 22 22 MET HG2 H 1 2.703 . . . . . . A 22 MET HG2 . 30216 1 224 . 1 1 22 22 MET HG3 H 1 2.568 . . . . . . A 22 MET HG3 . 30216 1 225 . 1 1 22 22 MET CA C 13 58.098 . . . . . . A 22 MET CA . 30216 1 226 . 1 1 22 22 MET CB C 13 31.819 . . . . . . A 22 MET CB . 30216 1 227 . 1 1 22 22 MET CG C 13 32.516 . . . . . . A 22 MET CG . 30216 1 228 . 1 1 22 22 MET N N 15 117.980 . . . . . . A 22 MET N . 30216 1 229 . 1 1 23 23 ASN H H 1 8.145 . . . . . . A 23 ASN H . 30216 1 230 . 1 1 23 23 ASN HA H 1 4.491 . . . . . . A 23 ASN HA . 30216 1 231 . 1 1 23 23 ASN HB2 H 1 2.896 . . . . . . A 23 ASN HB2 . 30216 1 232 . 1 1 23 23 ASN HB3 H 1 2.804 . . . . . . A 23 ASN HB3 . 30216 1 233 . 1 1 23 23 ASN HD21 H 1 7.660 . . . . . . A 23 ASN HD21 . 30216 1 234 . 1 1 23 23 ASN HD22 H 1 6.935 . . . . . . A 23 ASN HD22 . 30216 1 235 . 1 1 23 23 ASN CA C 13 55.556 . . . . . . A 23 ASN CA . 30216 1 236 . 1 1 23 23 ASN CB C 13 38.757 . . . . . . A 23 ASN CB . 30216 1 237 . 1 1 23 23 ASN N N 15 116.977 . . . . . . A 23 ASN N . 30216 1 238 . 1 1 23 23 ASN ND2 N 15 112.439 . . . . . . A 23 ASN ND2 . 30216 1 239 . 1 1 24 24 LYS H H 1 7.753 . . . . . . A 24 LYS H . 30216 1 240 . 1 1 24 24 LYS HA H 1 4.240 . . . . . . A 24 LYS HA . 30216 1 241 . 1 1 24 24 LYS HB2 H 1 1.934 . . . . . . A 24 LYS HB2 . 30216 1 242 . 1 1 24 24 LYS HG2 H 1 1.538 . . . . . . A 24 LYS HG2 . 30216 1 243 . 1 1 24 24 LYS HG3 H 1 1.470 . . . . . . A 24 LYS HG3 . 30216 1 244 . 1 1 24 24 LYS HD2 H 1 1.729 . . . . . . A 24 LYS HD2 . 30216 1 245 . 1 1 24 24 LYS HE2 H 1 2.909 . . . . . . A 24 LYS HE2 . 30216 1 246 . 1 1 24 24 LYS CA C 13 57.055 . . . . . . A 24 LYS CA . 30216 1 247 . 1 1 24 24 LYS CB C 13 32.733 . . . . . . A 24 LYS CB . 30216 1 248 . 1 1 24 24 LYS CG C 13 24.826 . . . . . . A 24 LYS CG . 30216 1 249 . 1 1 24 24 LYS CD C 13 29.637 . . . . . . A 24 LYS CD . 30216 1 250 . 1 1 24 24 LYS CE C 13 42.026 . . . . . . A 24 LYS CE . 30216 1 251 . 1 1 24 24 LYS N N 15 118.634 . . . . . . A 24 LYS N . 30216 1 252 . 1 1 25 25 LEU H H 1 7.822 . . . . . . A 25 LEU H . 30216 1 253 . 1 1 25 25 LEU HA H 1 4.178 . . . . . . A 25 LEU HA . 30216 1 254 . 1 1 25 25 LEU HB2 H 1 1.769 . . . . . . A 25 LEU HB2 . 30216 1 255 . 1 1 25 25 LEU HB3 H 1 1.584 . . . . . . A 25 LEU HB3 . 30216 1 256 . 1 1 25 25 LEU HG H 1 1.805 . . . . . . A 25 LEU HG . 30216 1 257 . 1 1 25 25 LEU HD11 H 1 0.895 . . . . . . A 25 LEU HD11 . 30216 1 258 . 1 1 25 25 LEU HD12 H 1 0.895 . . . . . . A 25 LEU HD12 . 30216 1 259 . 1 1 25 25 LEU HD13 H 1 0.895 . . . . . . A 25 LEU HD13 . 30216 1 260 . 1 1 25 25 LEU HD21 H 1 0.848 . . . . . . A 25 LEU HD21 . 30216 1 261 . 1 1 25 25 LEU HD22 H 1 0.848 . . . . . . A 25 LEU HD22 . 30216 1 262 . 1 1 25 25 LEU HD23 H 1 0.848 . . . . . . A 25 LEU HD23 . 30216 1 263 . 1 1 25 25 LEU CB C 13 42.779 . . . . . . A 25 LEU CB . 30216 1 264 . 1 1 25 25 LEU CG C 13 27.093 . . . . . . A 25 LEU CG . 30216 1 265 . 1 1 25 25 LEU CD1 C 13 25.330 . . . . . . A 25 LEU CD1 . 30216 1 266 . 1 1 25 25 LEU CD2 C 13 23.274 . . . . . . A 25 LEU CD2 . 30216 1 267 . 1 1 25 25 LEU N N 15 118.297 . . . . . . A 25 LEU N . 30216 1 stop_ save_