data_26065 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26065 _Entry.Title ; NMR solution structure of PawS Derived Peptide 21 (PDP-21) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-17 _Entry.Accession_date 2016-07-17 _Entry.Last_release_date 2016-09-02 _Entry.Original_release_date 2016-09-02 _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 Bastian Franke . . . . 26065 2 Achala Jayasena . S. . . 26065 3 Mark Fisher . F. . . 26065 4 Joakim Swedberg . E. . . 26065 5 Nicolas Taylor . L. . . 26065 6 Joshua Mylne . S. . . 26065 7 'K. Johan' Rosengren . . . . 26065 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' . 26065 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PDP . 26065 'PawS Derived Peptide' . 26065 'cyclic peptide' . 26065 'plant peptide' . 26065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 26065 '15N chemical shifts' 12 26065 '1H chemical shifts' 81 26065 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 . . 2016-12-01 2016-07-17 update BMRB 'update entry citation' 26065 1 . . 2016-09-02 2016-07-17 original author 'original release' 26065 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26064 'PawS Derived Peptide 22 (PDP-22)' 26065 BMRB 26066 'PawS Derived Peptide 20 (PDP-20)' 26065 PDB 2NDM 'BMRB Entry Tracking System' 26065 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26065 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27352920 _Citation.Full_citation . _Citation.Title ; Diverse cyclic seed peptides in the Mexican zinnia (Zinnia haageana) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 106 _Citation.Journal_issue 6 _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 806 _Citation.Page_last 817 _Citation.Year 2016 _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 Bastian Franke . . . . 26065 1 2 Achala Jayasena . S. . . 26065 1 3 Mark Fisher . F. . . 26065 1 4 Joakim Swedberg . E. . . 26065 1 5 Nicolas Taylor . L. . . 26065 1 6 Joshua Mylne . S. . . 26065 1 7 'K. Johan' Rosengren . . . . 26065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26065 _Assembly.ID 1 _Assembly.Name 'PawS Derived Peptide 21 (PDP-21)' _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 'PawS Derived Peptide 21 (PDP-21)' 1 $PawS_Derived_Peptide_21_(PDP-21) A . yes native no no . . . 26065 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 4 4 SG . 1 . 1 CYS 10 10 SG . . 4 CYS SG . . 10 CYS SG 26065 1 2 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 13 13 C . . 1 GLY N . . 13 ASP C 26065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PawS_Derived_Peptide_21_(PDP-21) _Entity.Sf_category entity _Entity.Sf_framecode PawS_Derived_Peptide_21_(PDP-21) _Entity.Entry_ID 26065 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PawS_Derived_Peptide_21_(PDP-21) _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 ; GRPCYTLQSCFPD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This peptide is head-to-tail backbone cyclic. It has an amide bond between the N- and C-terminus.' _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 13 _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 1487.684 _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 1 GLY . 26065 1 2 2 ARG . 26065 1 3 3 PRO . 26065 1 4 4 CYS . 26065 1 5 5 TYR . 26065 1 6 6 THR . 26065 1 7 7 LEU . 26065 1 8 8 GLN . 26065 1 9 9 SER . 26065 1 10 10 CYS . 26065 1 11 11 PHE . 26065 1 12 12 PRO . 26065 1 13 13 ASP . 26065 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 26065 1 . ARG 2 2 26065 1 . PRO 3 3 26065 1 . CYS 4 4 26065 1 . TYR 5 5 26065 1 . THR 6 6 26065 1 . LEU 7 7 26065 1 . GLN 8 8 26065 1 . SER 9 9 26065 1 . CYS 10 10 26065 1 . PHE 11 11 26065 1 . PRO 12 12 26065 1 . ASP 13 13 26065 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 26065 _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 $PawS_Derived_Peptide_21_(PDP-21) . 1525732 organism . 'Zinnia haageana' eudicots . . Eukaryota Viridiplantae Zinnia haageana . . . . . . . . . . . . . 26065 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 26065 _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 $PawS_Derived_Peptide_21_(PDP-21) . 'chemical synthesis' . . . . . . . . . . . . . . . 'Assembled by Fmoc solid phase peptide synthesis and cyclised by native chemical ligation.' 26065 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26065 _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 'PawS Derived Peptide 21 (PDP-21)' 'natural abundance' . . 1 $PawS_Derived_Peptide_21_(PDP-21) . . 2 . . mg/mL . . . . 26065 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26065 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26065 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26065 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'PawS Derived Peptide 21 (PDP-21)' 'natural abundance' . . 1 $PawS_Derived_Peptide_21_(PDP-21) . . 2 . . mg/mL . . . . 26065 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 26065 2 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 26065 _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 5.2 . pH 26065 1 pressure 1 . atm 26065 1 temperature 283 . K 26065 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26065 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26065 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26065 1 processing 26065 1 stop_ save_ save_ccpNmr _Software.Sf_category software _Software.Sf_framecode ccpNmr _Software.Entry_ID 26065 _Software.ID 2 _Software.Name ccpNmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID ccpnmr . . 26065 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26065 2 'peak picking' 26065 2 stop_ save_ save_Cyana _Software.Sf_category software _Software.Sf_framecode Cyana _Software.Entry_ID 26065 _Software.ID 3 _Software.Name Cyana _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 26065 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26065 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 26065 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26065 _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 . 600 'Equipped with a cryoprobe' . . 26065 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 26065 _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 . . . . . . . . . . . . . . . . 26065 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26065 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26065 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26065 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26065 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 26065 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 26065 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 26065 _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' . . . 26065 1 2 '2D 1H-1H NOESY' . . . 26065 1 3 '2D 1H-13C HSQC' . . . 26065 1 4 '2D 1H-15N HSQC' . . . 26065 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 3.666 0.000 . . . . . A 1 GLY HA2 . 26065 1 2 . 1 1 1 1 GLY HA3 H 1 4.214 0.000 . . . . . A 1 GLY HA3 . 26065 1 3 . 1 1 1 1 GLY CA C 13 45.177 0.001 . . . . . A 1 GLY CA . 26065 1 4 . 1 1 1 1 GLY N N 15 108.920 0.000 . . . . . A 1 GLY N . 26065 1 5 . 1 1 2 2 ARG H H 1 7.878 0.001 . . . . . A 2 ARG H . 26065 1 6 . 1 1 2 2 ARG HA H 1 4.639 0.003 . . . . . A 2 ARG HA . 26065 1 7 . 1 1 2 2 ARG HB2 H 1 1.981 0.000 . . . . . A 2 ARG HB2 . 26065 1 8 . 1 1 2 2 ARG HB3 H 1 1.981 0.000 . . . . . A 2 ARG HB3 . 26065 1 9 . 1 1 2 2 ARG HG2 H 1 1.770 0.000 . . . . . A 2 ARG HG2 . 26065 1 10 . 1 1 2 2 ARG HG3 H 1 1.633 0.000 . . . . . A 2 ARG HG3 . 26065 1 11 . 1 1 2 2 ARG HD2 H 1 3.165 0.000 . . . . . A 2 ARG HD2 . 26065 1 12 . 1 1 2 2 ARG HD3 H 1 3.243 0.000 . . . . . A 2 ARG HD3 . 26065 1 13 . 1 1 2 2 ARG CA C 13 54.571 0.000 . . . . . A 2 ARG CA . 26065 1 14 . 1 1 2 2 ARG CB C 13 28.854 0.000 . . . . . A 2 ARG CB . 26065 1 15 . 1 1 2 2 ARG CG C 13 26.073 0.000 . . . . . A 2 ARG CG . 26065 1 16 . 1 1 2 2 ARG CD C 13 43.434 0.003 . . . . . A 2 ARG CD . 26065 1 17 . 1 1 2 2 ARG N N 15 121.270 0.000 . . . . . A 2 ARG N . 26065 1 18 . 1 1 3 3 PRO HA H 1 4.208 0.000 . . . . . A 3 PRO HA . 26065 1 19 . 1 1 3 3 PRO HB2 H 1 1.553 0.000 . . . . . A 3 PRO HB2 . 26065 1 20 . 1 1 3 3 PRO HB3 H 1 2.123 0.000 . . . . . A 3 PRO HB3 . 26065 1 21 . 1 1 3 3 PRO HG2 H 1 2.005 0.000 . . . . . A 3 PRO HG2 . 26065 1 22 . 1 1 3 3 PRO HG3 H 1 2.103 0.000 . . . . . A 3 PRO HG3 . 26065 1 23 . 1 1 3 3 PRO HD2 H 1 3.612 0.005 . . . . . A 3 PRO HD2 . 26065 1 24 . 1 1 3 3 PRO HD3 H 1 3.861 0.003 . . . . . A 3 PRO HD3 . 26065 1 25 . 1 1 3 3 PRO CA C 13 63.333 0.000 . . . . . A 3 PRO CA . 26065 1 26 . 1 1 3 3 PRO CB C 13 31.918 0.001 . . . . . A 3 PRO CB . 26065 1 27 . 1 1 3 3 PRO CG C 13 27.798 0.000 . . . . . A 3 PRO CG . 26065 1 28 . 1 1 3 3 PRO CD C 13 50.275 0.007 . . . . . A 3 PRO CD . 26065 1 29 . 1 1 4 4 CYS H H 1 8.565 0.002 . . . . . A 4 CYS H . 26065 1 30 . 1 1 4 4 CYS HA H 1 4.743 0.001 . . . . . A 4 CYS HA . 26065 1 31 . 1 1 4 4 CYS HB2 H 1 3.053 0.000 . . . . . A 4 CYS HB2 . 26065 1 32 . 1 1 4 4 CYS HB3 H 1 3.164 0.000 . . . . . A 4 CYS HB3 . 26065 1 33 . 1 1 4 4 CYS CA C 13 53.972 0.000 . . . . . A 4 CYS CA . 26065 1 34 . 1 1 4 4 CYS CB C 13 41.267 0.000 . . . . . A 4 CYS CB . 26065 1 35 . 1 1 4 4 CYS N N 15 121.206 0.000 . . . . . A 4 CYS N . 26065 1 36 . 1 1 5 5 TYR H H 1 8.852 0.001 . . . . . A 5 TYR H . 26065 1 37 . 1 1 5 5 TYR HA H 1 4.689 0.001 . . . . . A 5 TYR HA . 26065 1 38 . 1 1 5 5 TYR HB2 H 1 2.820 0.001 . . . . . A 5 TYR HB2 . 26065 1 39 . 1 1 5 5 TYR HB3 H 1 3.294 0.002 . . . . . A 5 TYR HB3 . 26065 1 40 . 1 1 5 5 TYR HD1 H 1 7.160 0.003 . . . . . A 5 TYR HD1 . 26065 1 41 . 1 1 5 5 TYR HD2 H 1 7.160 0.003 . . . . . A 5 TYR HD2 . 26065 1 42 . 1 1 5 5 TYR HE1 H 1 7.852 0.000 . . . . . A 5 TYR HE1 . 26065 1 43 . 1 1 5 5 TYR HE2 H 1 7.852 0.000 . . . . . A 5 TYR HE2 . 26065 1 44 . 1 1 5 5 TYR CA C 13 58.247 0.000 . . . . . A 5 TYR CA . 26065 1 45 . 1 1 5 5 TYR CB C 13 38.960 0.002 . . . . . A 5 TYR CB . 26065 1 46 . 1 1 5 5 TYR N N 15 124.390 0.000 . . . . . A 5 TYR N . 26065 1 47 . 1 1 6 6 THR H H 1 7.853 0.002 . . . . . A 6 THR H . 26065 1 48 . 1 1 6 6 THR HA H 1 4.425 0.000 . . . . . A 6 THR HA . 26065 1 49 . 1 1 6 6 THR HB H 1 4.374 0.002 . . . . . A 6 THR HB . 26065 1 50 . 1 1 6 6 THR HG21 H 1 1.222 0.001 . . . . . A 6 THR HG21 . 26065 1 51 . 1 1 6 6 THR HG22 H 1 1.222 0.001 . . . . . A 6 THR HG22 . 26065 1 52 . 1 1 6 6 THR HG23 H 1 1.222 0.001 . . . . . A 6 THR HG23 . 26065 1 53 . 1 1 6 6 THR CA C 13 60.849 0.000 . . . . . A 6 THR CA . 26065 1 54 . 1 1 6 6 THR CB C 13 70.175 0.000 . . . . . A 6 THR CB . 26065 1 55 . 1 1 6 6 THR CG2 C 13 21.529 0.000 . . . . . A 6 THR CG2 . 26065 1 56 . 1 1 6 6 THR N N 15 111.964 0.000 . . . . . A 6 THR N . 26065 1 57 . 1 1 7 7 LEU H H 1 8.478 0.001 . . . . . A 7 LEU H . 26065 1 58 . 1 1 7 7 LEU HA H 1 4.124 0.000 . . . . . A 7 LEU HA . 26065 1 59 . 1 1 7 7 LEU HB2 H 1 1.793 0.000 . . . . . A 7 LEU HB2 . 26065 1 60 . 1 1 7 7 LEU HB3 H 1 1.632 0.000 . . . . . A 7 LEU HB3 . 26065 1 61 . 1 1 7 7 LEU HG H 1 1.651 0.000 . . . . . A 7 LEU HG . 26065 1 62 . 1 1 7 7 LEU HD11 H 1 0.939 0.002 . . . . . A 7 LEU HD11 . 26065 1 63 . 1 1 7 7 LEU HD12 H 1 0.939 0.002 . . . . . A 7 LEU HD12 . 26065 1 64 . 1 1 7 7 LEU HD13 H 1 0.939 0.002 . . . . . A 7 LEU HD13 . 26065 1 65 . 1 1 7 7 LEU HD21 H 1 0.885 0.000 . . . . . A 7 LEU HD21 . 26065 1 66 . 1 1 7 7 LEU HD22 H 1 0.885 0.000 . . . . . A 7 LEU HD22 . 26065 1 67 . 1 1 7 7 LEU HD23 H 1 0.885 0.000 . . . . . A 7 LEU HD23 . 26065 1 68 . 1 1 7 7 LEU CA C 13 56.783 0.000 . . . . . A 7 LEU CA . 26065 1 69 . 1 1 7 7 LEU CB C 13 41.288 0.000 . . . . . A 7 LEU CB . 26065 1 70 . 1 1 7 7 LEU CG C 13 27.149 0.000 . . . . . A 7 LEU CG . 26065 1 71 . 1 1 7 7 LEU CD1 C 13 24.889 0.000 . . . . . A 7 LEU CD1 . 26065 1 72 . 1 1 7 7 LEU CD2 C 13 23.091 0.000 . . . . . A 7 LEU CD2 . 26065 1 73 . 1 1 7 7 LEU N N 15 121.124 0.000 . . . . . A 7 LEU N . 26065 1 74 . 1 1 8 8 GLN H H 1 8.181 0.001 . . . . . A 8 GLN H . 26065 1 75 . 1 1 8 8 GLN HA H 1 4.346 0.001 . . . . . A 8 GLN HA . 26065 1 76 . 1 1 8 8 GLN HB2 H 1 2.152 0.002 . . . . . A 8 GLN HB2 . 26065 1 77 . 1 1 8 8 GLN HB3 H 1 2.034 0.003 . . . . . A 8 GLN HB3 . 26065 1 78 . 1 1 8 8 GLN HG2 H 1 2.396 0.000 . . . . . A 8 GLN HG2 . 26065 1 79 . 1 1 8 8 GLN HG3 H 1 2.396 0.000 . . . . . A 8 GLN HG3 . 26065 1 80 . 1 1 8 8 GLN HE21 H 1 7.646 0.000 . . . . . A 8 GLN HE21 . 26065 1 81 . 1 1 8 8 GLN HE22 H 1 6.957 0.000 . . . . . A 8 GLN HE22 . 26065 1 82 . 1 1 8 8 GLN CA C 13 56.032 0.000 . . . . . A 8 GLN CA . 26065 1 83 . 1 1 8 8 GLN CB C 13 29.356 0.000 . . . . . A 8 GLN CB . 26065 1 84 . 1 1 8 8 GLN CG C 13 33.847 0.000 . . . . . A 8 GLN CG . 26065 1 85 . 1 1 8 8 GLN N N 15 117.241 0.000 . . . . . A 8 GLN N . 26065 1 86 . 1 1 8 8 GLN NE2 N 15 112.715 0.002 . . . . . A 8 GLN NE2 . 26065 1 87 . 1 1 9 9 SER H H 1 8.225 0.001 . . . . . A 9 SER H . 26065 1 88 . 1 1 9 9 SER HA H 1 4.342 0.001 . . . . . A 9 SER HA . 26065 1 89 . 1 1 9 9 SER HB2 H 1 3.832 0.001 . . . . . A 9 SER HB2 . 26065 1 90 . 1 1 9 9 SER HB3 H 1 3.832 0.001 . . . . . A 9 SER HB3 . 26065 1 91 . 1 1 9 9 SER CA C 13 57.892 0.000 . . . . . A 9 SER CA . 26065 1 92 . 1 1 9 9 SER CB C 13 62.875 0.000 . . . . . A 9 SER CB . 26065 1 93 . 1 1 9 9 SER N N 15 115.119 0.000 . . . . . A 9 SER N . 26065 1 94 . 1 1 10 10 CYS H H 1 8.335 0.002 . . . . . A 10 CYS H . 26065 1 95 . 1 1 10 10 CYS HA H 1 4.788 0.002 . . . . . A 10 CYS HA . 26065 1 96 . 1 1 10 10 CYS HB2 H 1 2.947 0.000 . . . . . A 10 CYS HB2 . 26065 1 97 . 1 1 10 10 CYS HB3 H 1 3.171 0.000 . . . . . A 10 CYS HB3 . 26065 1 98 . 1 1 10 10 CYS CA C 13 54.408 0.000 . . . . . A 10 CYS CA . 26065 1 99 . 1 1 10 10 CYS CB C 13 39.874 0.000 . . . . . A 10 CYS CB . 26065 1 100 . 1 1 10 10 CYS N N 15 121.827 0.000 . . . . . A 10 CYS N . 26065 1 101 . 1 1 11 11 PHE H H 1 8.940 0.001 . . . . . A 11 PHE H . 26065 1 102 . 1 1 11 11 PHE HA H 1 4.748 0.005 . . . . . A 11 PHE HA . 26065 1 103 . 1 1 11 11 PHE HB2 H 1 2.969 0.001 . . . . . A 11 PHE HB2 . 26065 1 104 . 1 1 11 11 PHE HB3 H 1 3.070 0.000 . . . . . A 11 PHE HB3 . 26065 1 105 . 1 1 11 11 PHE HD1 H 1 7.273 0.001 . . . . . A 11 PHE HD1 . 26065 1 106 . 1 1 11 11 PHE HD2 H 1 7.273 0.001 . . . . . A 11 PHE HD2 . 26065 1 107 . 1 1 11 11 PHE HE1 H 1 7.355 0.003 . . . . . A 11 PHE HE1 . 26065 1 108 . 1 1 11 11 PHE HE2 H 1 7.355 0.003 . . . . . A 11 PHE HE2 . 26065 1 109 . 1 1 11 11 PHE CA C 13 56.169 0.000 . . . . . A 11 PHE CA . 26065 1 110 . 1 1 11 11 PHE CB C 13 39.898 0.000 . . . . . A 11 PHE CB . 26065 1 111 . 1 1 11 11 PHE N N 15 127.041 0.000 . . . . . A 11 PHE N . 26065 1 112 . 1 1 12 12 PRO HA H 1 4.759 0.002 . . . . . A 12 PRO HA . 26065 1 113 . 1 1 12 12 PRO HB2 H 1 1.889 0.001 . . . . . A 12 PRO HB2 . 26065 1 114 . 1 1 12 12 PRO HB3 H 1 2.274 0.001 . . . . . A 12 PRO HB3 . 26065 1 115 . 1 1 12 12 PRO HG2 H 1 1.774 0.002 . . . . . A 12 PRO HG2 . 26065 1 116 . 1 1 12 12 PRO HG3 H 1 1.956 0.003 . . . . . A 12 PRO HG3 . 26065 1 117 . 1 1 12 12 PRO HD2 H 1 3.138 0.006 . . . . . A 12 PRO HD2 . 26065 1 118 . 1 1 12 12 PRO HD3 H 1 3.619 0.004 . . . . . A 12 PRO HD3 . 26065 1 119 . 1 1 12 12 PRO CA C 13 63.351 0.000 . . . . . A 12 PRO CA . 26065 1 120 . 1 1 12 12 PRO CB C 13 29.185 0.000 . . . . . A 12 PRO CB . 26065 1 121 . 1 1 12 12 PRO CG C 13 27.246 0.000 . . . . . A 12 PRO CG . 26065 1 122 . 1 1 12 12 PRO CD C 13 50.431 0.000 . . . . . A 12 PRO CD . 26065 1 123 . 1 1 13 13 ASP H H 1 8.528 0.002 . . . . . A 13 ASP H . 26065 1 124 . 1 1 13 13 ASP HA H 1 4.700 0.002 . . . . . A 13 ASP HA . 26065 1 125 . 1 1 13 13 ASP HB2 H 1 2.603 0.000 . . . . . A 13 ASP HB2 . 26065 1 126 . 1 1 13 13 ASP HB3 H 1 3.132 0.002 . . . . . A 13 ASP HB3 . 26065 1 127 . 1 1 13 13 ASP CA C 13 52.783 0.000 . . . . . A 13 ASP CA . 26065 1 128 . 1 1 13 13 ASP CB C 13 41.047 0.001 . . . . . A 13 ASP CB . 26065 1 129 . 1 1 13 13 ASP N N 15 122.017 0.000 . . . . . A 13 ASP N . 26065 1 stop_ save_