data_11537 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11537 _Entry.Title ; Solution structure of actinomycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-16 _Entry.Accession_date 2013-10-23 _Entry.Last_release_date 2014-10-20 _Entry.Original_release_date 2014-10-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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.Entry_ID 1 Yoshitaka Umetsu . . . 11537 2 Shinya Ohki . . . 11537 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 11537 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antimicrobial peptide' . 11537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 189 11537 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 . . 2014-10-20 2013-10-16 original author . 11537 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RU0 'BMRB Entry Tracking System' 11537 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11537 _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 'Solution structure of actinomycin' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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.Entry_ID _Citation_author.Citation_ID 1 Yoshitaka Umetsu . . . 11537 1 2 Shinya Ohki . . . 11537 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11537 _Assembly.ID 1 _Assembly.Name actinomycin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 11537 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity 1 CYS 4 4 SG . 1 entity 1 CYS 25 25 SG . . 4 CYS . . . 25 CYS . 11537 1 2 disulfide single . 1 entity 1 CYS 11 11 SG . 1 entity 1 CYS 33 33 SG . . 11 CYS . . . 33 CYS . 11537 1 3 disulfide single . 1 entity 1 CYS 15 15 SG . 1 entity 1 CYS 35 35 SG . . 15 CYS . . . 35 CYS . 11537 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 4 4 HG . 4 . . 11537 1 2 . 1 1 CYS 25 25 HG . 25 . . 11537 1 3 . 1 1 CYS 11 11 HG . 11 . . 11537 1 4 . 1 1 CYS 33 33 HG . 33 . . 11537 1 5 . 1 1 CYS 15 15 HG . 15 . . 11537 1 6 . 1 1 CYS 35 35 HG . 35 . . 11537 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2RU0 . . . . 'Structure from this entry' . 11537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11537 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GFGCPWNAYECDRHCVSKGY TGGNCRGKIRQTCHCY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4078.634 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2RU0 . "Solution Structure Of Actinomycesin" . . . . . 97.22 36 100.00 100.00 2.93e-16 . . . . 11537 1 2 no GB EFW28532 . "arthropod defensin [Actinomyces sp. oral taxon 171 str. F0337]" . . . . . 100.00 66 100.00 100.00 4.16e-18 . . . . 11537 1 3 no REF WP_009393172 . "arthropod defensin [Actinomyces sp. oral taxon 171]" . . . . . 100.00 66 100.00 100.00 4.16e-18 . . . . 11537 1 stop_ 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 1 GLY . 11537 1 2 2 PHE . 11537 1 3 3 GLY . 11537 1 4 4 CYS . 11537 1 5 5 PRO . 11537 1 6 6 TRP . 11537 1 7 7 ASN . 11537 1 8 8 ALA . 11537 1 9 9 TYR . 11537 1 10 10 GLU . 11537 1 11 11 CYS . 11537 1 12 12 ASP . 11537 1 13 13 ARG . 11537 1 14 14 HIS . 11537 1 15 15 CYS . 11537 1 16 16 VAL . 11537 1 17 17 SER . 11537 1 18 18 LYS . 11537 1 19 19 GLY . 11537 1 20 20 TYR . 11537 1 21 21 THR . 11537 1 22 22 GLY . 11537 1 23 23 GLY . 11537 1 24 24 ASN . 11537 1 25 25 CYS . 11537 1 26 26 ARG . 11537 1 27 27 GLY . 11537 1 28 28 LYS . 11537 1 29 29 ILE . 11537 1 30 30 ARG . 11537 1 31 31 GLN . 11537 1 32 32 THR . 11537 1 33 33 CYS . 11537 1 34 34 HIS . 11537 1 35 35 CYS . 11537 1 36 36 TYR . 11537 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 11537 1 . PHE 2 2 11537 1 . GLY 3 3 11537 1 . CYS 4 4 11537 1 . PRO 5 5 11537 1 . TRP 6 6 11537 1 . ASN 7 7 11537 1 . ALA 8 8 11537 1 . TYR 9 9 11537 1 . GLU 10 10 11537 1 . CYS 11 11 11537 1 . ASP 12 12 11537 1 . ARG 13 13 11537 1 . HIS 14 14 11537 1 . CYS 15 15 11537 1 . VAL 16 16 11537 1 . SER 17 17 11537 1 . LYS 18 18 11537 1 . GLY 19 19 11537 1 . TYR 20 20 11537 1 . THR 21 21 11537 1 . GLY 22 22 11537 1 . GLY 23 23 11537 1 . ASN 24 24 11537 1 . CYS 25 25 11537 1 . ARG 26 26 11537 1 . GLY 27 27 11537 1 . LYS 28 28 11537 1 . ILE 29 29 11537 1 . ARG 30 30 11537 1 . GLN 31 31 11537 1 . THR 32 32 11537 1 . CYS 33 33 11537 1 . HIS 34 34 11537 1 . CYS 35 35 11537 1 . TYR 36 36 11537 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 11537 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 29317 organism . 'Actinomyces sp.' 'Actinomyces sp.' . . Bacteria . Actinomyces sp. . . . . . . . . . . . . . . . . . . . . . 11537 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 11537 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11537 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11537 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . protein 2 . . mM . . . . 11537 1 2 D2O . . . . . . solvent 10 . . % . . . . 11537 1 3 H2O . . . . . . solvent 90 . . % . . . . 11537 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 11537 _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 3.0 . pH 11537 1 pressure 1 . atm 11537 1 temperature 303 . K 11537 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11537 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11537 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11537 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11537 _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' . . 11537 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11537 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11537 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11537 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11537 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11537 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 11537 _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 spectrometer_1 Bruker Avance . 800 . . . 11537 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 11537 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11537 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11537 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11537 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11537 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11537 _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 $chemical_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' 1 $sample_1 isotropic 11537 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11537 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 3.688 0.02 . 1 . . . A 1 GLY HA2 . 11537 1 2 . 1 1 1 1 GLY HA3 H 1 3.688 0.02 . 1 . . . A 1 GLY HA3 . 11537 1 3 . 1 1 2 2 PHE H H 1 8.501 0.02 . 1 . . . A 2 PHE H . 11537 1 4 . 1 1 2 2 PHE HA H 1 3.963 0.02 . 1 . . . A 2 PHE HA . 11537 1 5 . 1 1 2 2 PHE HB2 H 1 2.980 0.02 . 2 . . . A 2 PHE HB2 . 11537 1 6 . 1 1 2 2 PHE HB3 H 1 2.739 0.02 . 2 . . . A 2 PHE HB3 . 11537 1 7 . 1 1 2 2 PHE HD1 H 1 6.872 0.02 . 3 . . . A 2 PHE HD1 . 11537 1 8 . 1 1 2 2 PHE HD2 H 1 6.872 0.02 . 3 . . . A 2 PHE HD2 . 11537 1 9 . 1 1 3 3 GLY H H 1 7.991 0.02 . 1 . . . A 3 GLY H . 11537 1 10 . 1 1 3 3 GLY HA2 H 1 4.518 0.02 . 2 . . . A 3 GLY HA2 . 11537 1 11 . 1 1 3 3 GLY HA3 H 1 3.473 0.02 . 2 . . . A 3 GLY HA3 . 11537 1 12 . 1 1 4 4 CYS H H 1 7.604 0.02 . 1 . . . A 4 CYS H . 11537 1 13 . 1 1 4 4 CYS HA H 1 4.283 0.02 . 1 . . . A 4 CYS HA . 11537 1 14 . 1 1 4 4 CYS HB2 H 1 3.738 0.02 . 2 . . . A 4 CYS HB2 . 11537 1 15 . 1 1 4 4 CYS HB3 H 1 2.571 0.02 . 2 . . . A 4 CYS HB3 . 11537 1 16 . 1 1 5 5 PRO HA H 1 4.627 0.02 . 1 . . . A 5 PRO HA . 11537 1 17 . 1 1 5 5 PRO HB2 H 1 2.204 0.02 . 2 . . . A 5 PRO HB2 . 11537 1 18 . 1 1 5 5 PRO HB3 H 1 1.499 0.02 . 2 . . . A 5 PRO HB3 . 11537 1 19 . 1 1 5 5 PRO HG2 H 1 1.445 0.02 . 2 . . . A 5 PRO HG2 . 11537 1 20 . 1 1 5 5 PRO HG3 H 1 0.483 0.02 . 2 . . . A 5 PRO HG3 . 11537 1 21 . 1 1 5 5 PRO HD2 H 1 2.772 0.02 . 2 . . . A 5 PRO HD2 . 11537 1 22 . 1 1 5 5 PRO HD3 H 1 3.014 0.02 . 2 . . . A 5 PRO HD3 . 11537 1 23 . 1 1 6 6 TRP H H 1 7.111 0.02 . 1 . . . A 6 TRP H . 11537 1 24 . 1 1 6 6 TRP HA H 1 4.648 0.02 . 1 . . . A 6 TRP HA . 11537 1 25 . 1 1 6 6 TRP HB2 H 1 3.558 0.02 . 2 . . . A 6 TRP HB2 . 11537 1 26 . 1 1 6 6 TRP HB3 H 1 3.272 0.02 . 2 . . . A 6 TRP HB3 . 11537 1 27 . 1 1 6 6 TRP HD1 H 1 7.320 0.02 . 1 . . . A 6 TRP HD1 . 11537 1 28 . 1 1 6 6 TRP HE1 H 1 10.295 0.02 . 1 . . . A 6 TRP HE1 . 11537 1 29 . 1 1 6 6 TRP HE3 H 1 7.264 0.02 . 1 . . . A 6 TRP HE3 . 11537 1 30 . 1 1 6 6 TRP HZ2 H 1 7.538 0.02 . 1 . . . A 6 TRP HZ2 . 11537 1 31 . 1 1 6 6 TRP HZ3 H 1 7.177 0.02 . 1 . . . A 6 TRP HZ3 . 11537 1 32 . 1 1 6 6 TRP HH2 H 1 7.683 0.02 . 1 . . . A 6 TRP HH2 . 11537 1 33 . 1 1 7 7 ASN H H 1 8.698 0.02 . 1 . . . A 7 ASN H . 11537 1 34 . 1 1 7 7 ASN HA H 1 5.055 0.02 . 1 . . . A 7 ASN HA . 11537 1 35 . 1 1 7 7 ASN HB2 H 1 3.061 0.02 . 2 . . . A 7 ASN HB2 . 11537 1 36 . 1 1 7 7 ASN HB3 H 1 2.558 0.02 . 2 . . . A 7 ASN HB3 . 11537 1 37 . 1 1 8 8 ALA H H 1 8.420 0.02 . 1 . . . A 8 ALA H . 11537 1 38 . 1 1 8 8 ALA HA H 1 3.918 0.02 . 1 . . . A 8 ALA HA . 11537 1 39 . 1 1 8 8 ALA HB1 H 1 1.522 0.02 . 1 . . . A 8 ALA HB1 . 11537 1 40 . 1 1 8 8 ALA HB2 H 1 1.522 0.02 . 1 . . . A 8 ALA HB2 . 11537 1 41 . 1 1 8 8 ALA HB3 H 1 1.522 0.02 . 1 . . . A 8 ALA HB3 . 11537 1 42 . 1 1 9 9 TYR H H 1 8.390 0.02 . 1 . . . A 9 TYR H . 11537 1 43 . 1 1 9 9 TYR HA H 1 4.414 0.02 . 1 . . . A 9 TYR HA . 11537 1 44 . 1 1 9 9 TYR HB2 H 1 3.143 0.02 . 2 . . . A 9 TYR HB2 . 11537 1 45 . 1 1 9 9 TYR HB3 H 1 3.278 0.02 . 2 . . . A 9 TYR HB3 . 11537 1 46 . 1 1 10 10 GLU H H 1 7.596 0.02 . 1 . . . A 10 GLU H . 11537 1 47 . 1 1 10 10 GLU HA H 1 3.905 0.02 . 1 . . . A 10 GLU HA . 11537 1 48 . 1 1 10 10 GLU HB2 H 1 2.132 0.02 . 1 . . . A 10 GLU HB2 . 11537 1 49 . 1 1 10 10 GLU HB3 H 1 2.132 0.02 . 1 . . . A 10 GLU HB3 . 11537 1 50 . 1 1 10 10 GLU HG2 H 1 2.442 0.02 . 2 . . . A 10 GLU HG2 . 11537 1 51 . 1 1 10 10 GLU HG3 H 1 2.256 0.02 . 2 . . . A 10 GLU HG3 . 11537 1 52 . 1 1 11 11 CYS H H 1 7.095 0.02 . 1 . . . A 11 CYS H . 11537 1 53 . 1 1 11 11 CYS HA H 1 4.668 0.02 . 1 . . . A 11 CYS HA . 11537 1 54 . 1 1 11 11 CYS HB2 H 1 3.602 0.02 . 2 . . . A 11 CYS HB2 . 11537 1 55 . 1 1 11 11 CYS HB3 H 1 2.693 0.02 . 2 . . . A 11 CYS HB3 . 11537 1 56 . 1 1 12 12 ASP H H 1 8.296 0.02 . 1 . . . A 12 ASP H . 11537 1 57 . 1 1 12 12 ASP HA H 1 3.920 0.02 . 1 . . . A 12 ASP HA . 11537 1 58 . 1 1 12 12 ASP HB2 H 1 3.036 0.02 . 2 . . . A 12 ASP HB2 . 11537 1 59 . 1 1 12 12 ASP HB3 H 1 2.989 0.02 . 2 . . . A 12 ASP HB3 . 11537 1 60 . 1 1 13 13 ARG H H 1 8.555 0.02 . 1 . . . A 13 ARG H . 11537 1 61 . 1 1 13 13 ARG HA H 1 3.801 0.02 . 1 . . . A 13 ARG HA . 11537 1 62 . 1 1 13 13 ARG HB2 H 1 1.779 0.02 . 1 . . . A 13 ARG HB2 . 11537 1 63 . 1 1 13 13 ARG HB3 H 1 1.779 0.02 . 1 . . . A 13 ARG HB3 . 11537 1 64 . 1 1 13 13 ARG HG2 H 1 1.529 0.02 . 2 . . . A 13 ARG HG2 . 11537 1 65 . 1 1 13 13 ARG HG3 H 1 1.314 0.02 . 2 . . . A 13 ARG HG3 . 11537 1 66 . 1 1 13 13 ARG HD2 H 1 3.065 0.02 . 1 . . . A 13 ARG HD2 . 11537 1 67 . 1 1 13 13 ARG HD3 H 1 3.065 0.02 . 1 . . . A 13 ARG HD3 . 11537 1 68 . 1 1 14 14 HIS H H 1 8.306 0.02 . 1 . . . A 14 HIS H . 11537 1 69 . 1 1 14 14 HIS HA H 1 4.262 0.02 . 1 . . . A 14 HIS HA . 11537 1 70 . 1 1 14 14 HIS HB2 H 1 3.200 0.02 . 2 . . . A 14 HIS HB2 . 11537 1 71 . 1 1 14 14 HIS HB3 H 1 3.484 0.02 . 2 . . . A 14 HIS HB3 . 11537 1 72 . 1 1 14 14 HIS HD2 H 1 6.600 0.02 . 1 . . . A 14 HIS HD2 . 11537 1 73 . 1 1 15 15 CYS H H 1 8.250 0.02 . 1 . . . A 15 CYS H . 11537 1 74 . 1 1 15 15 CYS HA H 1 3.854 0.02 . 1 . . . A 15 CYS HA . 11537 1 75 . 1 1 15 15 CYS HB2 H 1 2.387 0.02 . 1 . . . A 15 CYS HB2 . 11537 1 76 . 1 1 15 15 CYS HB3 H 1 2.387 0.02 . 1 . . . A 15 CYS HB3 . 11537 1 77 . 1 1 16 16 VAL H H 1 8.488 0.02 . 1 . . . A 16 VAL H . 11537 1 78 . 1 1 16 16 VAL HA H 1 4.069 0.02 . 1 . . . A 16 VAL HA . 11537 1 79 . 1 1 16 16 VAL HB H 1 1.904 0.02 . 1 . . . A 16 VAL HB . 11537 1 80 . 1 1 16 16 VAL HG11 H 1 0.902 0.02 . 1 . . . A 16 VAL HG11 . 11537 1 81 . 1 1 16 16 VAL HG12 H 1 0.902 0.02 . 1 . . . A 16 VAL HG12 . 11537 1 82 . 1 1 16 16 VAL HG13 H 1 0.902 0.02 . 1 . . . A 16 VAL HG13 . 11537 1 83 . 1 1 16 16 VAL HG21 H 1 0.851 0.02 . 1 . . . A 16 VAL HG21 . 11537 1 84 . 1 1 16 16 VAL HG22 H 1 0.851 0.02 . 1 . . . A 16 VAL HG22 . 11537 1 85 . 1 1 16 16 VAL HG23 H 1 0.851 0.02 . 1 . . . A 16 VAL HG23 . 11537 1 86 . 1 1 17 17 SER H H 1 8.092 0.02 . 1 . . . A 17 SER H . 11537 1 87 . 1 1 17 17 SER HA H 1 4.286 0.02 . 1 . . . A 17 SER HA . 11537 1 88 . 1 1 17 17 SER HB2 H 1 3.998 0.02 . 1 . . . A 17 SER HB2 . 11537 1 89 . 1 1 17 17 SER HB3 H 1 3.998 0.02 . 1 . . . A 17 SER HB3 . 11537 1 90 . 1 1 18 18 LYS H H 1 7.111 0.02 . 1 . . . A 18 LYS H . 11537 1 91 . 1 1 18 18 LYS HA H 1 4.430 0.02 . 1 . . . A 18 LYS HA . 11537 1 92 . 1 1 18 18 LYS HB2 H 1 2.196 0.02 . 1 . . . A 18 LYS HB2 . 11537 1 93 . 1 1 18 18 LYS HB3 H 1 2.196 0.02 . 1 . . . A 18 LYS HB3 . 11537 1 94 . 1 1 18 18 LYS HG2 H 1 1.223 0.02 . 1 . . . A 18 LYS HG2 . 11537 1 95 . 1 1 18 18 LYS HG3 H 1 1.223 0.02 . 1 . . . A 18 LYS HG3 . 11537 1 96 . 1 1 18 18 LYS HD2 H 1 1.784 0.02 . 2 . . . A 18 LYS HD2 . 11537 1 97 . 1 1 18 18 LYS HD3 H 1 1.481 0.02 . 2 . . . A 18 LYS HD3 . 11537 1 98 . 1 1 18 18 LYS HE2 H 1 2.877 0.02 . 1 . . . A 18 LYS HE2 . 11537 1 99 . 1 1 18 18 LYS HE3 H 1 2.877 0.02 . 1 . . . A 18 LYS HE3 . 11537 1 100 . 1 1 19 19 GLY H H 1 7.845 0.02 . 1 . . . A 19 GLY H . 11537 1 101 . 1 1 19 19 GLY HA2 H 1 4.070 0.02 . 2 . . . A 19 GLY HA2 . 11537 1 102 . 1 1 19 19 GLY HA3 H 1 3.650 0.02 . 2 . . . A 19 GLY HA3 . 11537 1 103 . 1 1 20 20 TYR H H 1 7.549 0.02 . 1 . . . A 20 TYR H . 11537 1 104 . 1 1 20 20 TYR HA H 1 4.491 0.02 . 1 . . . A 20 TYR HA . 11537 1 105 . 1 1 20 20 TYR HB2 H 1 2.104 0.02 . 2 . . . A 20 TYR HB2 . 11537 1 106 . 1 1 20 20 TYR HB3 H 1 3.628 0.02 . 2 . . . A 20 TYR HB3 . 11537 1 107 . 1 1 20 20 TYR HD1 H 1 6.995 0.02 . 3 . . . A 20 TYR HD1 . 11537 1 108 . 1 1 20 20 TYR HD2 H 1 6.995 0.02 . 3 . . . A 20 TYR HD2 . 11537 1 109 . 1 1 20 20 TYR HE1 H 1 6.646 0.02 . 3 . . . A 20 TYR HE1 . 11537 1 110 . 1 1 20 20 TYR HE2 H 1 6.646 0.02 . 3 . . . A 20 TYR HE2 . 11537 1 111 . 1 1 21 21 THR H H 1 8.892 0.02 . 1 . . . A 21 THR H . 11537 1 112 . 1 1 21 21 THR HA H 1 4.119 0.02 . 1 . . . A 21 THR HA . 11537 1 113 . 1 1 21 21 THR HB H 1 4.042 0.02 . 1 . . . A 21 THR HB . 11537 1 114 . 1 1 21 21 THR HG21 H 1 1.299 0.02 . 1 . . . A 21 THR HG21 . 11537 1 115 . 1 1 21 21 THR HG22 H 1 1.299 0.02 . 1 . . . A 21 THR HG22 . 11537 1 116 . 1 1 21 21 THR HG23 H 1 1.299 0.02 . 1 . . . A 21 THR HG23 . 11537 1 117 . 1 1 22 22 GLY H H 1 7.350 0.02 . 1 . . . A 22 GLY H . 11537 1 118 . 1 1 22 22 GLY HA2 H 1 3.630 0.02 . 2 . . . A 22 GLY HA2 . 11537 1 119 . 1 1 22 22 GLY HA3 H 1 3.568 0.02 . 2 . . . A 22 GLY HA3 . 11537 1 120 . 1 1 23 23 GLY H H 1 7.820 0.02 . 1 . . . A 23 GLY H . 11537 1 121 . 1 1 23 23 GLY HA2 H 1 5.044 0.02 . 2 . . . A 23 GLY HA2 . 11537 1 122 . 1 1 23 23 GLY HA3 H 1 3.826 0.02 . 2 . . . A 23 GLY HA3 . 11537 1 123 . 1 1 24 24 ASN H H 1 9.036 0.02 . 1 . . . A 24 ASN H . 11537 1 124 . 1 1 24 24 ASN HA H 1 4.812 0.02 . 1 . . . A 24 ASN HA . 11537 1 125 . 1 1 24 24 ASN HB2 H 1 3.089 0.02 . 2 . . . A 24 ASN HB2 . 11537 1 126 . 1 1 24 24 ASN HB3 H 1 3.007 0.02 . 2 . . . A 24 ASN HB3 . 11537 1 127 . 1 1 24 24 ASN HD21 H 1 6.502 0.02 . 2 . . . A 24 ASN HD21 . 11537 1 128 . 1 1 24 24 ASN HD22 H 1 6.852 0.02 . 2 . . . A 24 ASN HD22 . 11537 1 129 . 1 1 25 25 CYS H H 1 8.735 0.02 . 1 . . . A 25 CYS H . 11537 1 130 . 1 1 25 25 CYS HA H 1 5.490 0.02 . 1 . . . A 25 CYS HA . 11537 1 131 . 1 1 25 25 CYS HB2 H 1 3.553 0.02 . 2 . . . A 25 CYS HB2 . 11537 1 132 . 1 1 25 25 CYS HB3 H 1 2.756 0.02 . 2 . . . A 25 CYS HB3 . 11537 1 133 . 1 1 26 26 ARG H H 1 9.433 0.02 . 1 . . . A 26 ARG H . 11537 1 134 . 1 1 26 26 ARG HA H 1 4.821 0.02 . 1 . . . A 26 ARG HA . 11537 1 135 . 1 1 26 26 ARG HB2 H 1 1.919 0.02 . 2 . . . A 26 ARG HB2 . 11537 1 136 . 1 1 26 26 ARG HB3 H 1 1.624 0.02 . 2 . . . A 26 ARG HB3 . 11537 1 137 . 1 1 26 26 ARG HG2 H 1 1.521 0.02 . 1 . . . A 26 ARG HG2 . 11537 1 138 . 1 1 26 26 ARG HG3 H 1 1.521 0.02 . 1 . . . A 26 ARG HG3 . 11537 1 139 . 1 1 26 26 ARG HD2 H 1 3.085 0.02 . 2 . . . A 26 ARG HD2 . 11537 1 140 . 1 1 26 26 ARG HD3 H 1 2.848 0.02 . 2 . . . A 26 ARG HD3 . 11537 1 141 . 1 1 27 27 GLY H H 1 8.233 0.02 . 1 . . . A 27 GLY H . 11537 1 142 . 1 1 27 27 GLY HA2 H 1 3.753 0.02 . 1 . . . A 27 GLY HA2 . 11537 1 143 . 1 1 27 27 GLY HA3 H 1 3.753 0.02 . 1 . . . A 27 GLY HA3 . 11537 1 144 . 1 1 28 28 LYS H H 1 8.703 0.02 . 1 . . . A 28 LYS H . 11537 1 145 . 1 1 28 28 LYS HA H 1 4.013 0.02 . 1 . . . A 28 LYS HA . 11537 1 146 . 1 1 28 28 LYS HB2 H 1 1.860 0.02 . 2 . . . A 28 LYS HB2 . 11537 1 147 . 1 1 28 28 LYS HB3 H 1 1.815 0.02 . 2 . . . A 28 LYS HB3 . 11537 1 148 . 1 1 28 28 LYS HG2 H 1 1.515 0.02 . 2 . . . A 28 LYS HG2 . 11537 1 149 . 1 1 28 28 LYS HG3 H 1 1.444 0.02 . 2 . . . A 28 LYS HG3 . 11537 1 150 . 1 1 28 28 LYS HD2 H 1 1.703 0.02 . 1 . . . A 28 LYS HD2 . 11537 1 151 . 1 1 28 28 LYS HD3 H 1 1.703 0.02 . 1 . . . A 28 LYS HD3 . 11537 1 152 . 1 1 28 28 LYS HE2 H 1 2.993 0.02 . 1 . . . A 28 LYS HE2 . 11537 1 153 . 1 1 28 28 LYS HE3 H 1 2.993 0.02 . 1 . . . A 28 LYS HE3 . 11537 1 154 . 1 1 29 29 ILE HB H 1 2.065 0.02 . 1 . . . A 29 ILE HB . 11537 1 155 . 1 1 29 29 ILE HG12 H 1 1.253 0.02 . 1 . . . A 29 ILE HG12 . 11537 1 156 . 1 1 29 29 ILE HG13 H 1 1.253 0.02 . 1 . . . A 29 ILE HG13 . 11537 1 157 . 1 1 29 29 ILE HG21 H 1 0.898 0.02 . 1 . . . A 29 ILE HG21 . 11537 1 158 . 1 1 29 29 ILE HG22 H 1 0.898 0.02 . 1 . . . A 29 ILE HG22 . 11537 1 159 . 1 1 29 29 ILE HG23 H 1 0.898 0.02 . 1 . . . A 29 ILE HG23 . 11537 1 160 . 1 1 29 29 ILE HD11 H 1 0.806 0.02 . 1 . . . A 29 ILE HD11 . 11537 1 161 . 1 1 29 29 ILE HD12 H 1 0.806 0.02 . 1 . . . A 29 ILE HD12 . 11537 1 162 . 1 1 29 29 ILE HD13 H 1 0.806 0.02 . 1 . . . A 29 ILE HD13 . 11537 1 163 . 1 1 32 32 THR H H 1 8.484 0.02 . 1 . . . A 32 THR H . 11537 1 164 . 1 1 32 32 THR HA H 1 4.274 0.02 . 1 . . . A 32 THR HA . 11537 1 165 . 1 1 32 32 THR HB H 1 3.883 0.02 . 1 . . . A 32 THR HB . 11537 1 166 . 1 1 32 32 THR HG21 H 1 1.104 0.02 . 1 . . . A 32 THR HG21 . 11537 1 167 . 1 1 32 32 THR HG22 H 1 1.104 0.02 . 1 . . . A 32 THR HG22 . 11537 1 168 . 1 1 32 32 THR HG23 H 1 1.104 0.02 . 1 . . . A 32 THR HG23 . 11537 1 169 . 1 1 33 33 CYS H H 1 8.964 0.02 . 1 . . . A 33 CYS H . 11537 1 170 . 1 1 33 33 CYS HA H 1 5.047 0.02 . 1 . . . A 33 CYS HA . 11537 1 171 . 1 1 33 33 CYS HB2 H 1 3.234 0.02 . 2 . . . A 33 CYS HB2 . 11537 1 172 . 1 1 33 33 CYS HB3 H 1 2.705 0.02 . 2 . . . A 33 CYS HB3 . 11537 1 173 . 1 1 34 34 HIS H H 1 9.610 0.02 . 1 . . . A 34 HIS H . 11537 1 174 . 1 1 34 34 HIS HA H 1 4.821 0.02 . 1 . . . A 34 HIS HA . 11537 1 175 . 1 1 34 34 HIS HB2 H 1 2.850 0.02 . 2 . . . A 34 HIS HB2 . 11537 1 176 . 1 1 34 34 HIS HB3 H 1 3.449 0.02 . 2 . . . A 34 HIS HB3 . 11537 1 177 . 1 1 34 34 HIS HD2 H 1 7.236 0.02 . 1 . . . A 34 HIS HD2 . 11537 1 178 . 1 1 35 35 CYS H H 1 8.230 0.02 . 1 . . . A 35 CYS H . 11537 1 179 . 1 1 35 35 CYS HA H 1 5.096 0.02 . 1 . . . A 35 CYS HA . 11537 1 180 . 1 1 35 35 CYS HB2 H 1 1.238 0.02 . 2 . . . A 35 CYS HB2 . 11537 1 181 . 1 1 35 35 CYS HB3 H 1 1.856 0.02 . 2 . . . A 35 CYS HB3 . 11537 1 182 . 1 1 36 36 TYR H H 1 8.016 0.02 . 1 . . . A 36 TYR H . 11537 1 183 . 1 1 36 36 TYR HA H 1 4.593 0.02 . 1 . . . A 36 TYR HA . 11537 1 184 . 1 1 36 36 TYR HB2 H 1 3.151 0.02 . 2 . . . A 36 TYR HB2 . 11537 1 185 . 1 1 36 36 TYR HB3 H 1 2.556 0.02 . 2 . . . A 36 TYR HB3 . 11537 1 186 . 1 1 36 36 TYR HD1 H 1 6.850 0.02 . 3 . . . A 36 TYR HD1 . 11537 1 187 . 1 1 36 36 TYR HD2 H 1 6.850 0.02 . 3 . . . A 36 TYR HD2 . 11537 1 188 . 1 1 36 36 TYR HE1 H 1 7.542 0.02 . 3 . . . A 36 TYR HE1 . 11537 1 189 . 1 1 36 36 TYR HE2 H 1 7.542 0.02 . 3 . . . A 36 TYR HE2 . 11537 1 stop_ save_