data_18766 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18766 _Entry.Title ; Spatial stucture of PI-AnmTX Ugr 9a-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-08 _Entry.Accession_date 2012-10-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Spatial stucture of PI-AnmTX Ugr 9a-1' _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 Konstantin Mineev . . . 18766 2 Alexander Arseniev . . . 18766 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' . 18766 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ASIC3 . 18766 inhibitor . 18766 pain . 18766 'sea anemone' . 18766 toxin . 18766 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18766 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 18766 '1H chemical shifts' 173 18766 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 2 . . 2014-02-17 2012-10-08 update BMRB 'update entry citation' 18766 1 . . 2013-07-01 2012-10-08 original author 'original release' 18766 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LZO 'BMRB Entry Tracking System' 18766 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18766 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23801332 _Citation.Full_citation . _Citation.Title 'Sea anemone peptide with uncommon -hairpin structure inhibits acid-sensing ion channel 3 (ASIC3) and reveals analgesic activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 32 _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 23116 _Citation.Page_last 23127 _Citation.Year 2013 _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 Dmitry Osmakov . I. . 18766 1 2 Sergey Kozlov . A. . 18766 1 3 Yaroslav Andreev . A. . 18766 1 4 Sergey Koshelev . G. . 18766 1 5 Nadezhda Sanamyan . P. . 18766 1 6 Karen Sanamyan . E. . 18766 1 7 Igor Dyachenko . A. . 18766 1 8 Dmitry Bondarenko . A. . 18766 1 9 Arkadii Murashev . N. . 18766 1 10 Konstantin Mineev . S. . 18766 1 11 Alexander Arseniev . S. . 18766 1 12 Eugene Grishin . V. . 18766 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18766 _Assembly.ID 1 _Assembly.Name 'PI-AnmTX Ugr 9a-1' _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 'PI-AnmTX Ugr 9a-1' 1 $UGTX A . yes native no no . . . 18766 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 . 1 CYS 7 7 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 18766 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 18766 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UGTX _Entity.Sf_category entity _Entity.Sf_framecode UGTX _Entity.Entry_ID 18766 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UGTX _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 ; ISIDPPCRFCYHRDGSGNCV YDAYGCGAV ; _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 29 _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 3142.515 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LZO . "Spatial Stucture Of Pi-anmtx Ugr 9a-1" . . . . . 100.00 29 100.00 100.00 2.56e-11 . . . . 18766 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 . ILE . 18766 1 2 . SER . 18766 1 3 . ILE . 18766 1 4 . ASP . 18766 1 5 . PRO . 18766 1 6 . PRO . 18766 1 7 . CYS . 18766 1 8 . ARG . 18766 1 9 . PHE . 18766 1 10 . CYS . 18766 1 11 . TYR . 18766 1 12 . HIS . 18766 1 13 . ARG . 18766 1 14 . ASP . 18766 1 15 . GLY . 18766 1 16 . SER . 18766 1 17 . GLY . 18766 1 18 . ASN . 18766 1 19 . CYS . 18766 1 20 . VAL . 18766 1 21 . TYR . 18766 1 22 . ASP . 18766 1 23 . ALA . 18766 1 24 . TYR . 18766 1 25 . GLY . 18766 1 26 . CYS . 18766 1 27 . GLY . 18766 1 28 . ALA . 18766 1 29 . VAL . 18766 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 . ILE 1 1 18766 1 . SER 2 2 18766 1 . ILE 3 3 18766 1 . ASP 4 4 18766 1 . PRO 5 5 18766 1 . PRO 6 6 18766 1 . CYS 7 7 18766 1 . ARG 8 8 18766 1 . PHE 9 9 18766 1 . CYS 10 10 18766 1 . TYR 11 11 18766 1 . HIS 12 12 18766 1 . ARG 13 13 18766 1 . ASP 14 14 18766 1 . GLY 15 15 18766 1 . SER 16 16 18766 1 . GLY 17 17 18766 1 . ASN 18 18 18766 1 . CYS 19 19 18766 1 . VAL 20 20 18766 1 . TYR 21 21 18766 1 . ASP 22 22 18766 1 . ALA 23 23 18766 1 . TYR 24 24 18766 1 . GLY 25 25 18766 1 . CYS 26 26 18766 1 . GLY 27 27 18766 1 . ALA 28 28 18766 1 . VAL 29 29 18766 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 18766 _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 $UGTX . 45620 organism . 'Urticina grebelnyi' 'sea anemones' . . Eukaryota Metazoa Urticina grebelnyi . . . . . . . . . . . . . . . . . . . . . 18766 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 18766 _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 $UGTX . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET32b+ . . . . . . 18766 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18766 _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 UGTX 'natural abundance' . . 1 $UGTX . . 2 . . mM . . . . 18766 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18766 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18766 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18766 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 18766 _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 'ionic strength' 50 . mM 18766 1 pH 5.0 . pH 18766 1 pressure 1 . atm 18766 1 temperature 303 . K 18766 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18766 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18766 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18766 1 processing 18766 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18766 _Software.ID 2 _Software.Name CARA _Software.Version 1.9.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18766 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18766 2 'data analysis' 18766 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18766 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18766 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18766 3 'structure solution' 18766 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 18766 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18766 _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 . 700 . . . 18766 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 18766 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18766 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18766 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18766 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18766 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 18766 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18766 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18766 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 18766 _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-13C HSQC' . . . 18766 1 2 '2D 1H-1H TOCSY' . . . 18766 1 3 '2D 1H-1H NOESY' . . . 18766 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 ILE HA H 1 3.927 0.01 . 1 . . . A 1 ILE HA . 18766 1 2 . 1 1 1 1 ILE HB H 1 1.986 0.01 . 1 . . . A 1 ILE HB . 18766 1 3 . 1 1 1 1 ILE HG12 H 1 1.502 0.01 . 2 . . . A 1 ILE HG12 . 18766 1 4 . 1 1 1 1 ILE HG13 H 1 1.246 0.01 . 2 . . . A 1 ILE HG13 . 18766 1 5 . 1 1 1 1 ILE HG21 H 1 1.002 0.01 . 1 . . . A 1 ILE HG21 . 18766 1 6 . 1 1 1 1 ILE HG22 H 1 1.002 0.01 . 1 . . . A 1 ILE HG22 . 18766 1 7 . 1 1 1 1 ILE HG23 H 1 1.002 0.01 . 1 . . . A 1 ILE HG23 . 18766 1 8 . 1 1 1 1 ILE HD11 H 1 0.925 0.01 . 1 . . . A 1 ILE HD11 . 18766 1 9 . 1 1 1 1 ILE HD12 H 1 0.925 0.01 . 1 . . . A 1 ILE HD12 . 18766 1 10 . 1 1 1 1 ILE HD13 H 1 0.925 0.01 . 1 . . . A 1 ILE HD13 . 18766 1 11 . 1 1 1 1 ILE CA C 13 59.931 0.1 . 1 . . . A 1 ILE CA . 18766 1 12 . 1 1 1 1 ILE CB C 13 38.458 0.1 . 1 . . . A 1 ILE CB . 18766 1 13 . 1 1 1 1 ILE CG1 C 13 26.107 0.1 . 1 . . . A 1 ILE CG1 . 18766 1 14 . 1 1 1 1 ILE CG2 C 13 16.074 0.1 . 1 . . . A 1 ILE CG2 . 18766 1 15 . 1 1 1 1 ILE CD1 C 13 12.584 0.1 . 1 . . . A 1 ILE CD1 . 18766 1 16 . 1 1 2 2 SER H H 1 8.641 0.01 . 1 . . . A 2 SER H . 18766 1 17 . 1 1 2 2 SER HA H 1 4.613 0.01 . 1 . . . A 2 SER HA . 18766 1 18 . 1 1 2 2 SER HB2 H 1 3.846 0.01 . 1 . . . A 2 SER HB2 . 18766 1 19 . 1 1 2 2 SER HB3 H 1 3.846 0.01 . 1 . . . A 2 SER HB3 . 18766 1 20 . 1 1 2 2 SER CA C 13 57.815 0.1 . 1 . . . A 2 SER CA . 18766 1 21 . 1 1 2 2 SER CB C 13 63.213 0.1 . 1 . . . A 2 SER CB . 18766 1 22 . 1 1 3 3 ILE H H 1 8.297 0.01 . 1 . . . A 3 ILE H . 18766 1 23 . 1 1 3 3 ILE HA H 1 4.245 0.01 . 1 . . . A 3 ILE HA . 18766 1 24 . 1 1 3 3 ILE HB H 1 1.878 0.01 . 1 . . . A 3 ILE HB . 18766 1 25 . 1 1 3 3 ILE HG12 H 1 1.429 0.01 . 2 . . . A 3 ILE HG12 . 18766 1 26 . 1 1 3 3 ILE HG13 H 1 1.167 0.01 . 2 . . . A 3 ILE HG13 . 18766 1 27 . 1 1 3 3 ILE HG21 H 1 0.897 0.01 . 1 . . . A 3 ILE HG21 . 18766 1 28 . 1 1 3 3 ILE HG22 H 1 0.897 0.01 . 1 . . . A 3 ILE HG22 . 18766 1 29 . 1 1 3 3 ILE HG23 H 1 0.897 0.01 . 1 . . . A 3 ILE HG23 . 18766 1 30 . 1 1 3 3 ILE HD11 H 1 0.851 0.01 . 1 . . . A 3 ILE HD11 . 18766 1 31 . 1 1 3 3 ILE HD12 H 1 0.851 0.01 . 1 . . . A 3 ILE HD12 . 18766 1 32 . 1 1 3 3 ILE HD13 H 1 0.851 0.01 . 1 . . . A 3 ILE HD13 . 18766 1 33 . 1 1 3 3 ILE CA C 13 60.112 0.1 . 1 . . . A 3 ILE CA . 18766 1 34 . 1 1 3 3 ILE CB C 13 38.386 0.1 . 1 . . . A 3 ILE CB . 18766 1 35 . 1 1 3 3 ILE CG1 C 13 26.358 0.1 . 1 . . . A 3 ILE CG1 . 18766 1 36 . 1 1 3 3 ILE CG2 C 13 16.872 0.1 . 1 . . . A 3 ILE CG2 . 18766 1 37 . 1 1 3 3 ILE CD1 C 13 12.352 0.1 . 1 . . . A 3 ILE CD1 . 18766 1 38 . 1 1 4 4 ASP H H 1 8.392 0.01 . 1 . . . A 4 ASP H . 18766 1 39 . 1 1 4 4 ASP HA H 1 4.906 0.01 . 1 . . . A 4 ASP HA . 18766 1 40 . 1 1 4 4 ASP HB2 H 1 2.653 0.01 . 2 . . . A 4 ASP HB2 . 18766 1 41 . 1 1 4 4 ASP HB3 H 1 2.479 0.01 . 2 . . . A 4 ASP HB3 . 18766 1 42 . 1 1 4 4 ASP CA C 13 51.791 0.1 . 1 . . . A 4 ASP CA . 18766 1 43 . 1 1 4 4 ASP CB C 13 39.326 0.1 . 1 . . . A 4 ASP CB . 18766 1 44 . 1 1 5 5 PRO HA H 1 4.695 0.01 . 1 . . . A 5 PRO HA . 18766 1 45 . 1 1 5 5 PRO HB2 H 1 1.910 0.01 . 2 . . . A 5 PRO HB2 . 18766 1 46 . 1 1 5 5 PRO HB3 H 1 2.361 0.01 . 2 . . . A 5 PRO HB3 . 18766 1 47 . 1 1 5 5 PRO HG2 H 1 2.033 0.01 . 1 . . . A 5 PRO HG2 . 18766 1 48 . 1 1 5 5 PRO HG3 H 1 2.033 0.01 . 1 . . . A 5 PRO HG3 . 18766 1 49 . 1 1 5 5 PRO HD2 H 1 3.887 0.01 . 2 . . . A 5 PRO HD2 . 18766 1 50 . 1 1 5 5 PRO HD3 H 1 3.651 0.01 . 2 . . . A 5 PRO HD3 . 18766 1 51 . 1 1 5 5 PRO CB C 13 30.108 0.1 . 1 . . . A 5 PRO CB . 18766 1 52 . 1 1 5 5 PRO CG C 13 26.627 0.1 . 1 . . . A 5 PRO CG . 18766 1 53 . 1 1 5 5 PRO CD C 13 49.976 0.1 . 1 . . . A 5 PRO CD . 18766 1 54 . 1 1 6 6 PRO HA H 1 4.480 0.01 . 1 . . . A 6 PRO HA . 18766 1 55 . 1 1 6 6 PRO HB2 H 1 2.352 0.01 . 2 . . . A 6 PRO HB2 . 18766 1 56 . 1 1 6 6 PRO HB3 H 1 1.976 0.01 . 2 . . . A 6 PRO HB3 . 18766 1 57 . 1 1 6 6 PRO HG2 H 1 2.047 0.01 . 1 . . . A 6 PRO HG2 . 18766 1 58 . 1 1 6 6 PRO HG3 H 1 2.047 0.01 . 1 . . . A 6 PRO HG3 . 18766 1 59 . 1 1 6 6 PRO HD2 H 1 3.814 0.01 . 2 . . . A 6 PRO HD2 . 18766 1 60 . 1 1 6 6 PRO HD3 H 1 3.645 0.01 . 2 . . . A 6 PRO HD3 . 18766 1 61 . 1 1 6 6 PRO CA C 13 62.336 0.1 . 1 . . . A 6 PRO CA . 18766 1 62 . 1 1 6 6 PRO CB C 13 31.657 0.1 . 1 . . . A 6 PRO CB . 18766 1 63 . 1 1 6 6 PRO CG C 13 26.647 0.1 . 1 . . . A 6 PRO CG . 18766 1 64 . 1 1 6 6 PRO CD C 13 49.740 0.1 . 1 . . . A 6 PRO CD . 18766 1 65 . 1 1 7 7 CYS H H 1 8.431 0.01 . 1 . . . A 7 CYS H . 18766 1 66 . 1 1 7 7 CYS HA H 1 4.705 0.01 . 1 . . . A 7 CYS HA . 18766 1 67 . 1 1 7 7 CYS HB2 H 1 3.158 0.01 . 2 . . . A 7 CYS HB2 . 18766 1 68 . 1 1 7 7 CYS HB3 H 1 2.589 0.01 . 2 . . . A 7 CYS HB3 . 18766 1 69 . 1 1 7 7 CYS CB C 13 39.087 0.1 . 1 . . . A 7 CYS CB . 18766 1 70 . 1 1 8 8 ARG H H 1 8.371 0.01 . 1 . . . A 8 ARG H . 18766 1 71 . 1 1 8 8 ARG HA H 1 4.232 0.01 . 1 . . . A 8 ARG HA . 18766 1 72 . 1 1 8 8 ARG HB2 H 1 1.810 0.01 . 2 . . . A 8 ARG HB2 . 18766 1 73 . 1 1 8 8 ARG HB3 H 1 1.585 0.01 . 2 . . . A 8 ARG HB3 . 18766 1 74 . 1 1 8 8 ARG HG2 H 1 1.568 0.01 . 2 . . . A 8 ARG HG2 . 18766 1 75 . 1 1 8 8 ARG HG3 H 1 1.498 0.01 . 2 . . . A 8 ARG HG3 . 18766 1 76 . 1 1 8 8 ARG HD2 H 1 2.912 0.01 . 2 . . . A 8 ARG HD2 . 18766 1 77 . 1 1 8 8 ARG HD3 H 1 2.968 0.01 . 2 . . . A 8 ARG HD3 . 18766 1 78 . 1 1 8 8 ARG HE H 1 6.907 0.01 . 1 . . . A 8 ARG HE . 18766 1 79 . 1 1 8 8 ARG CA C 13 55.382 0.1 . 1 . . . A 8 ARG CA . 18766 1 80 . 1 1 8 8 ARG CB C 13 30.646 0.1 . 1 . . . A 8 ARG CB . 18766 1 81 . 1 1 8 8 ARG CG C 13 26.404 0.1 . 1 . . . A 8 ARG CG . 18766 1 82 . 1 1 8 8 ARG CD C 13 42.859 0.1 . 1 . . . A 8 ARG CD . 18766 1 83 . 1 1 9 9 PHE H H 1 8.304 0.01 . 1 . . . A 9 PHE H . 18766 1 84 . 1 1 9 9 PHE HA H 1 4.411 0.01 . 1 . . . A 9 PHE HA . 18766 1 85 . 1 1 9 9 PHE HB2 H 1 3.331 0.01 . 2 . . . A 9 PHE HB2 . 18766 1 86 . 1 1 9 9 PHE HB3 H 1 2.931 0.01 . 2 . . . A 9 PHE HB3 . 18766 1 87 . 1 1 9 9 PHE HD1 H 1 7.372 0.01 . 1 . . . A 9 PHE HD1 . 18766 1 88 . 1 1 9 9 PHE HD2 H 1 7.372 0.01 . 1 . . . A 9 PHE HD2 . 18766 1 89 . 1 1 9 9 PHE HE1 H 1 7.451 0.01 . 1 . . . A 9 PHE HE1 . 18766 1 90 . 1 1 9 9 PHE HE2 H 1 7.451 0.01 . 1 . . . A 9 PHE HE2 . 18766 1 91 . 1 1 9 9 PHE CA C 13 59.128 0.1 . 1 . . . A 9 PHE CA . 18766 1 92 . 1 1 9 9 PHE CB C 13 38.668 0.1 . 1 . . . A 9 PHE CB . 18766 1 93 . 1 1 9 9 PHE CD2 C 13 131.5 0.1 . 1 . . . A 9 PHE CD2 . 18766 1 94 . 1 1 9 9 PHE CE2 C 13 131.14 0.1 . 1 . . . A 9 PHE CE2 . 18766 1 95 . 1 1 10 10 CYS H H 1 8.564 0.01 . 1 . . . A 10 CYS H . 18766 1 96 . 1 1 10 10 CYS HA H 1 3.756 0.01 . 1 . . . A 10 CYS HA . 18766 1 97 . 1 1 10 10 CYS HB2 H 1 3.496 0.01 . 2 . . . A 10 CYS HB2 . 18766 1 98 . 1 1 10 10 CYS HB3 H 1 2.897 0.01 . 2 . . . A 10 CYS HB3 . 18766 1 99 . 1 1 10 10 CYS CA C 13 59.059 0.1 . 1 . . . A 10 CYS CA . 18766 1 100 . 1 1 10 10 CYS CB C 13 41.365 0.1 . 1 . . . A 10 CYS CB . 18766 1 101 . 1 1 11 11 TYR H H 1 8.239 0.01 . 1 . . . A 11 TYR H . 18766 1 102 . 1 1 11 11 TYR HA H 1 5.100 0.01 . 1 . . . A 11 TYR HA . 18766 1 103 . 1 1 11 11 TYR HB2 H 1 3.305 0.01 . 2 . . . A 11 TYR HB2 . 18766 1 104 . 1 1 11 11 TYR HB3 H 1 2.331 0.01 . 2 . . . A 11 TYR HB3 . 18766 1 105 . 1 1 11 11 TYR HD1 H 1 6.845 0.01 . 1 . . . A 11 TYR HD1 . 18766 1 106 . 1 1 11 11 TYR HD2 H 1 6.845 0.01 . 1 . . . A 11 TYR HD2 . 18766 1 107 . 1 1 11 11 TYR HE1 H 1 6.831 0.01 . 1 . . . A 11 TYR HE1 . 18766 1 108 . 1 1 11 11 TYR HE2 H 1 6.831 0.01 . 1 . . . A 11 TYR HE2 . 18766 1 109 . 1 1 11 11 TYR CA C 13 55.859 0.1 . 1 . . . A 11 TYR CA . 18766 1 110 . 1 1 11 11 TYR CB C 13 40.631 0.1 . 1 . . . A 11 TYR CB . 18766 1 111 . 1 1 11 11 TYR CD1 C 13 132.72 0.1 . 1 . . . A 11 TYR CD1 . 18766 1 112 . 1 1 11 11 TYR CE1 C 13 117.17 0.1 . 1 . . . A 11 TYR CE1 . 18766 1 113 . 1 1 12 12 HIS H H 1 9.283 0.01 . 1 . . . A 12 HIS H . 18766 1 114 . 1 1 12 12 HIS HA H 1 5.033 0.01 . 1 . . . A 12 HIS HA . 18766 1 115 . 1 1 12 12 HIS HB2 H 1 3.243 0.01 . 1 . . . A 12 HIS HB2 . 18766 1 116 . 1 1 12 12 HIS HB3 H 1 3.243 0.01 . 1 . . . A 12 HIS HB3 . 18766 1 117 . 1 1 12 12 HIS HD2 H 1 7.032 0.01 . 1 . . . A 12 HIS HD2 . 18766 1 118 . 1 1 12 12 HIS HE1 H 1 8.539 0.01 . 1 . . . A 12 HIS HE1 . 18766 1 119 . 1 1 12 12 HIS CA C 13 53.614 0.1 . 1 . . . A 12 HIS CA . 18766 1 120 . 1 1 12 12 HIS CB C 13 30.712 0.1 . 1 . . . A 12 HIS CB . 18766 1 121 . 1 1 12 12 HIS CD2 C 13 119.31 0.1 . 1 . . . A 12 HIS CD2 . 18766 1 122 . 1 1 12 12 HIS CE1 C 13 135.37 0.1 . 1 . . . A 12 HIS CE1 . 18766 1 123 . 1 1 13 13 ARG H H 1 8.941 0.01 . 1 . . . A 13 ARG H . 18766 1 124 . 1 1 13 13 ARG HA H 1 4.786 0.01 . 1 . . . A 13 ARG HA . 18766 1 125 . 1 1 13 13 ARG HB2 H 1 1.860 0.01 . 2 . . . A 13 ARG HB2 . 18766 1 126 . 1 1 13 13 ARG HB3 H 1 1.709 0.01 . 2 . . . A 13 ARG HB3 . 18766 1 127 . 1 1 13 13 ARG HG2 H 1 1.671 0.01 . 1 . . . A 13 ARG HG2 . 18766 1 128 . 1 1 13 13 ARG HG3 H 1 1.671 0.01 . 1 . . . A 13 ARG HG3 . 18766 1 129 . 1 1 13 13 ARG HD2 H 1 3.059 0.01 . 2 . . . A 13 ARG HD2 . 18766 1 130 . 1 1 13 13 ARG HD3 H 1 3.035 0.01 . 2 . . . A 13 ARG HD3 . 18766 1 131 . 1 1 13 13 ARG HE H 1 7.061 0.01 . 1 . . . A 13 ARG HE . 18766 1 132 . 1 1 13 13 ARG CA C 13 55.281 0.1 . 1 . . . A 13 ARG CA . 18766 1 133 . 1 1 13 13 ARG CB C 13 30.102 0.1 . 1 . . . A 13 ARG CB . 18766 1 134 . 1 1 13 13 ARG CG C 13 27.133 0.1 . 1 . . . A 13 ARG CG . 18766 1 135 . 1 1 13 13 ARG CD C 13 42.523 0.1 . 1 . . . A 13 ARG CD . 18766 1 136 . 1 1 14 14 ASP H H 1 8.831 0.01 . 1 . . . A 14 ASP H . 18766 1 137 . 1 1 14 14 ASP HA H 1 4.861 0.01 . 1 . . . A 14 ASP HA . 18766 1 138 . 1 1 14 14 ASP HB2 H 1 3.326 0.01 . 2 . . . A 14 ASP HB2 . 18766 1 139 . 1 1 14 14 ASP HB3 H 1 2.670 0.01 . 2 . . . A 14 ASP HB3 . 18766 1 140 . 1 1 14 14 ASP CA C 13 51.413 0.1 . 1 . . . A 14 ASP CA . 18766 1 141 . 1 1 14 14 ASP CB C 13 40.823 0.1 . 1 . . . A 14 ASP CB . 18766 1 142 . 1 1 15 15 GLY H H 1 8.668 0.01 . 1 . . . A 15 GLY H . 18766 1 143 . 1 1 15 15 GLY HA2 H 1 3.958 0.01 . 1 . . . A 15 GLY HA2 . 18766 1 144 . 1 1 15 15 GLY HA3 H 1 3.958 0.01 . 1 . . . A 15 GLY HA3 . 18766 1 145 . 1 1 15 15 GLY CA C 13 46.021 0.1 . 1 . . . A 15 GLY CA . 18766 1 146 . 1 1 16 16 SER H H 1 8.231 0.01 . 1 . . . A 16 SER H . 18766 1 147 . 1 1 16 16 SER HA H 1 4.614 0.01 . 1 . . . A 16 SER HA . 18766 1 148 . 1 1 16 16 SER HB2 H 1 3.993 0.01 . 1 . . . A 16 SER HB2 . 18766 1 149 . 1 1 16 16 SER HB3 H 1 3.993 0.01 . 1 . . . A 16 SER HB3 . 18766 1 150 . 1 1 16 16 SER CA C 13 57.346 0.1 . 1 . . . A 16 SER CA . 18766 1 151 . 1 1 16 16 SER CB C 13 63.633 0.1 . 1 . . . A 16 SER CB . 18766 1 152 . 1 1 17 17 GLY H H 1 8.096 0.01 . 1 . . . A 17 GLY H . 18766 1 153 . 1 1 17 17 GLY HA2 H 1 4.341 0.01 . 2 . . . A 17 GLY HA2 . 18766 1 154 . 1 1 17 17 GLY HA3 H 1 3.623 0.01 . 2 . . . A 17 GLY HA3 . 18766 1 155 . 1 1 17 17 GLY CA C 13 44.566 0.1 . 1 . . . A 17 GLY CA . 18766 1 156 . 1 1 18 18 ASN H H 1 8.317 0.01 . 1 . . . A 18 ASN H . 18766 1 157 . 1 1 18 18 ASN HA H 1 4.853 0.01 . 1 . . . A 18 ASN HA . 18766 1 158 . 1 1 18 18 ASN HB2 H 1 2.681 0.01 . 2 . . . A 18 ASN HB2 . 18766 1 159 . 1 1 18 18 ASN HB3 H 1 2.598 0.01 . 2 . . . A 18 ASN HB3 . 18766 1 160 . 1 1 18 18 ASN HD21 H 1 8.068 0.01 . 2 . . . A 18 ASN HD21 . 18766 1 161 . 1 1 18 18 ASN HD22 H 1 6.992 0.01 . 2 . . . A 18 ASN HD22 . 18766 1 162 . 1 1 18 18 ASN CA C 13 51.746 0.1 . 1 . . . A 18 ASN CA . 18766 1 163 . 1 1 18 18 ASN CB C 13 39.290 0.1 . 1 . . . A 18 ASN CB . 18766 1 164 . 1 1 19 19 CYS H H 1 8.872 0.01 . 1 . . . A 19 CYS H . 18766 1 165 . 1 1 19 19 CYS HA H 1 4.819 0.01 . 1 . . . A 19 CYS HA . 18766 1 166 . 1 1 19 19 CYS HB2 H 1 2.891 0.01 . 2 . . . A 19 CYS HB2 . 18766 1 167 . 1 1 19 19 CYS HB3 H 1 2.733 0.01 . 2 . . . A 19 CYS HB3 . 18766 1 168 . 1 1 19 19 CYS CB C 13 40.248 0.1 . 1 . . . A 19 CYS CB . 18766 1 169 . 1 1 20 20 VAL H H 1 9.428 0.01 . 1 . . . A 20 VAL H . 18766 1 170 . 1 1 20 20 VAL HA H 1 4.694 0.01 . 1 . . . A 20 VAL HA . 18766 1 171 . 1 1 20 20 VAL HB H 1 2.039 0.01 . 1 . . . A 20 VAL HB . 18766 1 172 . 1 1 20 20 VAL HG11 H 1 0.915 0.01 . 2 . . . A 20 VAL HG11 . 18766 1 173 . 1 1 20 20 VAL HG12 H 1 0.915 0.01 . 2 . . . A 20 VAL HG12 . 18766 1 174 . 1 1 20 20 VAL HG13 H 1 0.915 0.01 . 2 . . . A 20 VAL HG13 . 18766 1 175 . 1 1 20 20 VAL HG21 H 1 0.717 0.01 . 2 . . . A 20 VAL HG21 . 18766 1 176 . 1 1 20 20 VAL HG22 H 1 0.717 0.01 . 2 . . . A 20 VAL HG22 . 18766 1 177 . 1 1 20 20 VAL HG23 H 1 0.717 0.01 . 2 . . . A 20 VAL HG23 . 18766 1 178 . 1 1 20 20 VAL CB C 13 34.426 0.1 . 1 . . . A 20 VAL CB . 18766 1 179 . 1 1 20 20 VAL CG1 C 13 20.701 0.1 . 1 . . . A 20 VAL CG1 . 18766 1 180 . 1 1 20 20 VAL CG2 C 13 18.693 0.1 . 1 . . . A 20 VAL CG2 . 18766 1 181 . 1 1 21 21 TYR H H 1 8.524 0.01 . 1 . . . A 21 TYR H . 18766 1 182 . 1 1 21 21 TYR HA H 1 3.337 0.01 . 1 . . . A 21 TYR HA . 18766 1 183 . 1 1 21 21 TYR HB2 H 1 2.600 0.01 . 2 . . . A 21 TYR HB2 . 18766 1 184 . 1 1 21 21 TYR HB3 H 1 2.550 0.01 . 2 . . . A 21 TYR HB3 . 18766 1 185 . 1 1 21 21 TYR HD1 H 1 6.530 0.01 . 1 . . . A 21 TYR HD1 . 18766 1 186 . 1 1 21 21 TYR HD2 H 1 6.530 0.01 . 1 . . . A 21 TYR HD2 . 18766 1 187 . 1 1 21 21 TYR HE1 H 1 6.674 0.01 . 1 . . . A 21 TYR HE1 . 18766 1 188 . 1 1 21 21 TYR HE2 H 1 6.674 0.01 . 1 . . . A 21 TYR HE2 . 18766 1 189 . 1 1 21 21 TYR CA C 13 57.848 0.1 . 1 . . . A 21 TYR CA . 18766 1 190 . 1 1 21 21 TYR CB C 13 38.105 0.1 . 1 . . . A 21 TYR CB . 18766 1 191 . 1 1 21 21 TYR CD1 C 13 132.23 0.1 . 1 . . . A 21 TYR CD1 . 18766 1 192 . 1 1 21 21 TYR CE1 C 13 117.37 0.1 . 1 . . . A 21 TYR CE1 . 18766 1 193 . 1 1 22 22 ASP H H 1 7.968 0.01 . 1 . . . A 22 ASP H . 18766 1 194 . 1 1 22 22 ASP HA H 1 4.233 0.01 . 1 . . . A 22 ASP HA . 18766 1 195 . 1 1 22 22 ASP HB2 H 1 2.446 0.01 . 2 . . . A 22 ASP HB2 . 18766 1 196 . 1 1 22 22 ASP HB3 H 1 2.329 0.01 . 2 . . . A 22 ASP HB3 . 18766 1 197 . 1 1 22 22 ASP CA C 13 52.191 0.1 . 1 . . . A 22 ASP CA . 18766 1 198 . 1 1 22 22 ASP CB C 13 38.045 0.1 . 1 . . . A 22 ASP CB . 18766 1 199 . 1 1 23 23 ALA H H 1 7.706 0.01 . 1 . . . A 23 ALA H . 18766 1 200 . 1 1 23 23 ALA HA H 1 3.788 0.01 . 1 . . . A 23 ALA HA . 18766 1 201 . 1 1 23 23 ALA HB1 H 1 1.209 0.01 . 1 . . . A 23 ALA HB1 . 18766 1 202 . 1 1 23 23 ALA HB2 H 1 1.209 0.01 . 1 . . . A 23 ALA HB2 . 18766 1 203 . 1 1 23 23 ALA HB3 H 1 1.209 0.01 . 1 . . . A 23 ALA HB3 . 18766 1 204 . 1 1 23 23 ALA CA C 13 53.421 0.1 . 1 . . . A 23 ALA CA . 18766 1 205 . 1 1 23 23 ALA CB C 13 18.083 0.1 . 1 . . . A 23 ALA CB . 18766 1 206 . 1 1 24 24 TYR H H 1 7.843 0.01 . 1 . . . A 24 TYR H . 18766 1 207 . 1 1 24 24 TYR HA H 1 4.441 0.01 . 1 . . . A 24 TYR HA . 18766 1 208 . 1 1 24 24 TYR HB2 H 1 3.082 0.01 . 2 . . . A 24 TYR HB2 . 18766 1 209 . 1 1 24 24 TYR HB3 H 1 2.923 0.01 . 2 . . . A 24 TYR HB3 . 18766 1 210 . 1 1 24 24 TYR HD1 H 1 7.096 0.01 . 1 . . . A 24 TYR HD1 . 18766 1 211 . 1 1 24 24 TYR HD2 H 1 7.096 0.01 . 1 . . . A 24 TYR HD2 . 18766 1 212 . 1 1 24 24 TYR HE1 H 1 6.790 0.01 . 1 . . . A 24 TYR HE1 . 18766 1 213 . 1 1 24 24 TYR HE2 H 1 6.790 0.01 . 1 . . . A 24 TYR HE2 . 18766 1 214 . 1 1 24 24 TYR CA C 13 57.291 0.1 . 1 . . . A 24 TYR CA . 18766 1 215 . 1 1 24 24 TYR CB C 13 36.979 0.1 . 1 . . . A 24 TYR CB . 18766 1 216 . 1 1 24 24 TYR CD2 C 13 132.68 0.1 . 1 . . . A 24 TYR CD2 . 18766 1 217 . 1 1 24 24 TYR CE2 C 13 117.50 0.1 . 1 . . . A 24 TYR CE2 . 18766 1 218 . 1 1 25 25 GLY H H 1 7.747 0.01 . 1 . . . A 25 GLY H . 18766 1 219 . 1 1 25 25 GLY HA2 H 1 4.049 0.01 . 2 . . . A 25 GLY HA2 . 18766 1 220 . 1 1 25 25 GLY HA3 H 1 3.717 0.01 . 2 . . . A 25 GLY HA3 . 18766 1 221 . 1 1 25 25 GLY CA C 13 44.568 0.1 . 1 . . . A 25 GLY CA . 18766 1 222 . 1 1 26 26 CYS H H 1 8.091 0.01 . 1 . . . A 26 CYS H . 18766 1 223 . 1 1 26 26 CYS HA H 1 4.688 0.01 . 1 . . . A 26 CYS HA . 18766 1 224 . 1 1 26 26 CYS HB2 H 1 2.941 0.01 . 1 . . . A 26 CYS HB2 . 18766 1 225 . 1 1 26 26 CYS HB3 H 1 2.941 0.01 . 1 . . . A 26 CYS HB3 . 18766 1 226 . 1 1 26 26 CYS CB C 13 40.284 0.1 . 1 . . . A 26 CYS CB . 18766 1 227 . 1 1 27 27 GLY H H 1 8.546 0.01 . 1 . . . A 27 GLY H . 18766 1 228 . 1 1 27 27 GLY HA2 H 1 3.925 0.01 . 2 . . . A 27 GLY HA2 . 18766 1 229 . 1 1 27 27 GLY HA3 H 1 4.002 0.01 . 2 . . . A 27 GLY HA3 . 18766 1 230 . 1 1 27 27 GLY CA C 13 44.754 0.1 . 1 . . . A 27 GLY CA . 18766 1 231 . 1 1 28 28 ALA H H 1 8.016 0.01 . 1 . . . A 28 ALA H . 18766 1 232 . 1 1 28 28 ALA HA H 1 4.413 0.01 . 1 . . . A 28 ALA HA . 18766 1 233 . 1 1 28 28 ALA HB1 H 1 1.353 0.01 . 1 . . . A 28 ALA HB1 . 18766 1 234 . 1 1 28 28 ALA HB2 H 1 1.353 0.01 . 1 . . . A 28 ALA HB2 . 18766 1 235 . 1 1 28 28 ALA HB3 H 1 1.353 0.01 . 1 . . . A 28 ALA HB3 . 18766 1 236 . 1 1 28 28 ALA CA C 13 51.750 0.1 . 1 . . . A 28 ALA CA . 18766 1 237 . 1 1 28 28 ALA CB C 13 18.606 0.1 . 1 . . . A 28 ALA CB . 18766 1 238 . 1 1 29 29 VAL H H 1 7.697 0.01 . 1 . . . A 29 VAL H . 18766 1 239 . 1 1 29 29 VAL HA H 1 4.046 0.01 . 1 . . . A 29 VAL HA . 18766 1 240 . 1 1 29 29 VAL HB H 1 2.040 0.01 . 1 . . . A 29 VAL HB . 18766 1 241 . 1 1 29 29 VAL HG11 H 1 0.825 0.01 . 1 . . . A 29 VAL HG11 . 18766 1 242 . 1 1 29 29 VAL HG12 H 1 0.825 0.01 . 1 . . . A 29 VAL HG12 . 18766 1 243 . 1 1 29 29 VAL HG13 H 1 0.825 0.01 . 1 . . . A 29 VAL HG13 . 18766 1 244 . 1 1 29 29 VAL HG21 H 1 0.825 0.01 . 1 . . . A 29 VAL HG21 . 18766 1 245 . 1 1 29 29 VAL HG22 H 1 0.825 0.01 . 1 . . . A 29 VAL HG22 . 18766 1 246 . 1 1 29 29 VAL HG23 H 1 0.825 0.01 . 1 . . . A 29 VAL HG23 . 18766 1 247 . 1 1 29 29 VAL CA C 13 62.579 0.1 . 1 . . . A 29 VAL CA . 18766 1 248 . 1 1 29 29 VAL CB C 13 32.613 0.1 . 1 . . . A 29 VAL CB . 18766 1 249 . 1 1 29 29 VAL CG1 C 13 19.323 0.1 . 1 . . . A 29 VAL CG1 . 18766 1 250 . 1 1 29 29 VAL CG2 C 13 20.801 0.1 . 1 . . . A 29 VAL CG2 . 18766 1 stop_ save_