data_25962 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25962 _Entry.Title ; NMR solution structure of PawS Derived Peptide 9 (PDP-9) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-24 _Entry.Accession_date 2016-02-05 _Entry.Last_release_date 2016-06-27 _Entry.Original_release_date 2016-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'This plant peptide is naturally head-to-tail cyclic and contains an amide bond between the C- and N-terminal residues.' _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 David Armstrong . A . . 25962 2 Bastian Franke . . . . 25962 3 Alysha Elliott . G . . 25962 4 Joshua Mylne . S . . 25962 5 'K. Johan' Rosengren . . . . 25962 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' . 25962 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PDP . 25962 'Paws Derived Peptide' . 25962 'cyclic backbone' . 25962 'plant peptide' . 25962 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25962 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 103 25962 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 . . 2017-02-16 2016-01-24 update BMRB 'update entry citation' 25962 1 . . 2016-06-27 2016-01-24 original author 'original release' 25962 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18641 'NMR solution structure of PawS derived peptide 11 (PDP-11)' 25962 BMRB 18643 'NMR solution structure of PawS Derived Peptide 4 (PDP-4)' 25962 BMRB 18644 'NMR solution structure of PawS Derived Peptide 5 (PDP-5)' 25962 BMRB 18645 'NMR solution structure of PawS Derived Peptide 7 (PDP-7)' 25962 BMRB 18646 'NMR solution structure of PawS Derived Peptide 6 (PDP-6)' 25962 BMRB 25963 'NMR solution structure of PawS Derived Peptide 10 (PDP-10)' 25962 GB JX262732 . 25962 PDB 2NB5 'BMRB Entry Tracking System' 25962 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25962 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27695949 _Citation.Full_citation . _Citation.Title ; Natural Structural Diversity Within a Conserved Cyclic Peptide Scaffold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Amino Acids' _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 1 _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 103 _Citation.Page_last 116 _Citation.Year 2017 _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 Alysha Elliott . G . . 25962 1 2 Bastian Franke . . . . 25962 1 3 David Armstrong . A . . 25962 1 4 David Craik . J . . 25962 1 5 Joshua Mylne . S . . 25962 1 6 'K. Johan' Rosengren . . . . 25962 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25962 _Assembly.ID 1 _Assembly.Name PDP-9 _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 1 $PawS_Derived_Peptide_9_(PDP-9) A . yes native no no . . . 25962 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 1 CYS 3 3 SG . 1 entity_1 1 CYS 14 14 SG . . 3 CYS . . . 14 CYS . 25962 1 2 peptide single . 1 entity_1 1 GLY 1 1 N . 1 entity_1 1 ASP 17 17 C . . 1 GLY . . . 17 ASP . 25962 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 3 3 HG . 3 . . 25962 1 2 . 1 1 CYS 14 14 HG . 14 . . 25962 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PawS_Derived_Peptide_9_(PDP-9) _Entity.Sf_category entity _Entity.Sf_framecode PawS_Derived_Peptide_9_(PDP-9) _Entity.Entry_ID 25962 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PawS_Derived_Peptide_9_(PDP-9) _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 ; GDCYWTSTPPFFTCTPD ; _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 17 _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 1938.108 _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 . 25962 1 2 2 ASP . 25962 1 3 3 CYS . 25962 1 4 4 TYR . 25962 1 5 5 TRP . 25962 1 6 6 THR . 25962 1 7 7 SER . 25962 1 8 8 THR . 25962 1 9 9 PRO . 25962 1 10 10 PRO . 25962 1 11 11 PHE . 25962 1 12 12 PHE . 25962 1 13 13 THR . 25962 1 14 14 CYS . 25962 1 15 15 THR . 25962 1 16 16 PRO . 25962 1 17 17 ASP . 25962 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 25962 1 . ASP 2 2 25962 1 . CYS 3 3 25962 1 . TYR 4 4 25962 1 . TRP 5 5 25962 1 . THR 6 6 25962 1 . SER 7 7 25962 1 . THR 8 8 25962 1 . PRO 9 9 25962 1 . PRO 10 10 25962 1 . PHE 11 11 25962 1 . PHE 12 12 25962 1 . THR 13 13 25962 1 . CYS 14 14 25962 1 . THR 15 15 25962 1 . PRO 16 16 25962 1 . ASP 17 17 25962 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 25962 _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_9_(PDP-9) . 183067 organism . 'Perymenium macrocephalum' 'Perymenium macrocephalum' . . Eukaryota Viridiplantae Perymenium macrocephalum . . . . . . . . . . . . ; Common Name: Perymenium macrocephalum, Taxonomy ID: 183067, Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Perymenium macrocephalum ; 25962 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 25962 _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_9_(PDP-9) . 'chemical synthesis' 'Not applicable' . . . Not applicable . . . . . . 'Not applicable' . . 'Solid phase peptide synthesis followed by cyclization through native chemical ligation.' 25962 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25962 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'methanol (CD3OH)' _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 9 (PDP-9)' 'natural abundance' . . 1 $PawS_Derived_Peptide_9_(PDP-9) . protein 3 . . mg/mL . . . . 25962 1 2 'methanol (CD3OH)' . . . . . . solvent 100 . . 'v/v %' . . . . 25962 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25962 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'methanol (CD3OD)' _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 9 (PDP-9)' 'natural abundance' . . 1 $PawS_Derived_Peptide_9_(PDP-9) . protein 3 . . mg/mL . . . . 25962 2 2 'methanol (CD3OD)' [U-2H] . . . . . solvent 100 . . 'v/v %' . . . . 25962 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 25962 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Peptide was studied in deuterated (CD3OH) methanol.' 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 na . pH 25962 1 pressure 1 . atm 25962 1 temperature 288 . K 25962 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25962 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'Peptide was studied in deuterated (CD3OD) methanol.' 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 na . pH 25962 2 pressure 1 . atm 25962 2 temperature 288 . K 25962 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25962 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25962 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25962 1 processing 25962 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25962 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25962 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25962 2 'peak picking' 25962 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25962 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25962 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25962 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 25962 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25962 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _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 25962 _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 . 500 . . . 25962 1 2 spectrometer_2 Bruker Avance . 600 . . . 25962 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 25962 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25962 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25962 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25962 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25962 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25962 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25962 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 25962 _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 methanol 'methyl protons' . . . . ppm 3.31 internal direct 1.0 . . . . . 25962 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 25962 _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 0.01 _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 25962 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25962 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.099 0.01 . 2 . . . A 1 GLY HA2 . 25962 1 2 . 1 1 1 1 GLY HA3 H 1 3.640 0.01 . 2 . . . A 1 GLY HA3 . 25962 1 3 . 1 1 1 1 GLY H H 1 8.110 0.01 . 1 . . . A 1 GLY H1 . 25962 1 4 . 1 1 2 2 ASP H H 1 7.407 0.01 . 1 . . . A 2 ASP H . 25962 1 5 . 1 1 2 2 ASP HA H 1 4.881 0.01 . 1 . . . A 2 ASP HA . 25962 1 6 . 1 1 2 2 ASP HB2 H 1 2.842 0.01 . 2 . . . A 2 ASP HB2 . 25962 1 7 . 1 1 2 2 ASP HB3 H 1 2.771 0.01 . 2 . . . A 2 ASP HB3 . 25962 1 8 . 1 1 3 3 CYS H H 1 8.475 0.01 . 1 . . . A 3 CYS H . 25962 1 9 . 1 1 3 3 CYS HA H 1 5.600 0.01 . 1 . . . A 3 CYS HA . 25962 1 10 . 1 1 3 3 CYS HB2 H 1 2.805 0.01 . 2 . . . A 3 CYS HB2 . 25962 1 11 . 1 1 3 3 CYS HB3 H 1 2.596 0.01 . 2 . . . A 3 CYS HB3 . 25962 1 12 . 1 1 4 4 TYR H H 1 8.657 0.002 . 1 . . . A 4 TYR H . 25962 1 13 . 1 1 4 4 TYR HA H 1 4.707 0.005 . 1 . . . A 4 TYR HA . 25962 1 14 . 1 1 4 4 TYR HB2 H 1 3.093 0.01 . 2 . . . A 4 TYR HB2 . 25962 1 15 . 1 1 4 4 TYR HB3 H 1 2.793 0.01 . 2 . . . A 4 TYR HB3 . 25962 1 16 . 1 1 4 4 TYR HD1 H 1 6.943 0.001 . 3 . . . A 4 TYR HD1 . 25962 1 17 . 1 1 4 4 TYR HD2 H 1 6.943 0.001 . 3 . . . A 4 TYR HD2 . 25962 1 18 . 1 1 4 4 TYR HE1 H 1 6.580 0.129 . 3 . . . A 4 TYR HE1 . 25962 1 19 . 1 1 4 4 TYR HE2 H 1 6.580 0.129 . 3 . . . A 4 TYR HE2 . 25962 1 20 . 1 1 5 5 TRP H H 1 8.332 0.01 . 1 . . . A 5 TRP H . 25962 1 21 . 1 1 5 5 TRP HA H 1 5.509 0.002 . 1 . . . A 5 TRP HA . 25962 1 22 . 1 1 5 5 TRP HB2 H 1 3.429 0.01 . 2 . . . A 5 TRP HB2 . 25962 1 23 . 1 1 5 5 TRP HB3 H 1 3.167 0.01 . 2 . . . A 5 TRP HB3 . 25962 1 24 . 1 1 5 5 TRP HD1 H 1 7.329 0.01 . 1 . . . A 5 TRP HD1 . 25962 1 25 . 1 1 5 5 TRP HE1 H 1 10.260 0.01 . 1 . . . A 5 TRP HE1 . 25962 1 26 . 1 1 5 5 TRP HE3 H 1 7.265 1.561 . 1 . . . A 5 TRP HE3 . 25962 1 27 . 1 1 5 5 TRP HZ2 H 1 7.198 0.01 . 1 . . . A 5 TRP HZ2 . 25962 1 28 . 1 1 5 5 TRP HZ3 H 1 6.940 0.01 . 1 . . . A 5 TRP HZ3 . 25962 1 29 . 1 1 5 5 TRP HH2 H 1 7.200 0.01 . 1 . . . A 5 TRP HH2 . 25962 1 30 . 1 1 6 6 THR H H 1 8.528 0.001 . 1 . . . A 6 THR H . 25962 1 31 . 1 1 6 6 THR HA H 1 4.719 0.01 . 1 . . . A 6 THR HA . 25962 1 32 . 1 1 6 6 THR HB H 1 4.320 0.003 . 1 . . . A 6 THR HB . 25962 1 33 . 1 1 6 6 THR HG21 H 1 1.087 0.003 . 1 . . . A 6 THR HG21 . 25962 1 34 . 1 1 6 6 THR HG22 H 1 1.087 0.003 . 1 . . . A 6 THR HG22 . 25962 1 35 . 1 1 6 6 THR HG23 H 1 1.087 0.003 . 1 . . . A 6 THR HG23 . 25962 1 36 . 1 1 7 7 SER H H 1 8.139 0.01 . 1 . . . A 7 SER H . 25962 1 37 . 1 1 7 7 SER HA H 1 4.566 0.004 . 1 . . . A 7 SER HA . 25962 1 38 . 1 1 7 7 SER HB2 H 1 4.115 0.002 . 2 . . . A 7 SER HB2 . 25962 1 39 . 1 1 7 7 SER HB3 H 1 3.933 0.001 . 2 . . . A 7 SER HB3 . 25962 1 40 . 1 1 8 8 THR H H 1 7.506 0.01 . 1 . . . A 8 THR H . 25962 1 41 . 1 1 8 8 THR HA H 1 4.665 0.003 . 1 . . . A 8 THR HA . 25962 1 42 . 1 1 8 8 THR HB H 1 3.976 0.01 . 1 . . . A 8 THR HB . 25962 1 43 . 1 1 8 8 THR HG21 H 1 1.187 0.01 . 1 . . . A 8 THR HG21 . 25962 1 44 . 1 1 8 8 THR HG22 H 1 1.187 0.01 . 1 . . . A 8 THR HG22 . 25962 1 45 . 1 1 8 8 THR HG23 H 1 1.187 0.01 . 1 . . . A 8 THR HG23 . 25962 1 46 . 1 1 9 9 PRO HA H 1 2.763 0.01 . 1 . . . A 9 PRO HA . 25962 1 47 . 1 1 9 9 PRO HB2 H 1 1.916 0.01 . 2 . . . A 9 PRO HB2 . 25962 1 48 . 1 1 9 9 PRO HB3 H 1 1.564 0.002 . 2 . . . A 9 PRO HB3 . 25962 1 49 . 1 1 9 9 PRO HG2 H 1 1.969 0.01 . 2 . . . A 9 PRO HG2 . 25962 1 50 . 1 1 9 9 PRO HG3 H 1 1.896 0.01 . 2 . . . A 9 PRO HG3 . 25962 1 51 . 1 1 9 9 PRO HD2 H 1 3.666 0.01 . 1 . . . A 9 PRO HD2 . 25962 1 52 . 1 1 9 9 PRO HD3 H 1 3.545 0.01 . 1 . . . A 9 PRO HD3 . 25962 1 53 . 1 1 10 10 PRO HA H 1 4.078 0.01 . 1 . . . A 10 PRO HA . 25962 1 54 . 1 1 10 10 PRO HB2 H 1 2.634 0.01 . 2 . . . A 10 PRO HB2 . 25962 1 55 . 1 1 10 10 PRO HB3 H 1 1.950 0.01 . 2 . . . A 10 PRO HB3 . 25962 1 56 . 1 1 10 10 PRO HG2 H 1 1.735 0.01 . 2 . . . A 10 PRO HG2 . 25962 1 57 . 1 1 10 10 PRO HG3 H 1 1.560 0.003 . 2 . . . A 10 PRO HG3 . 25962 1 58 . 1 1 10 10 PRO HD2 H 1 3.309 0.007 . 1 . . . A 10 PRO HD2 . 25962 1 59 . 1 1 10 10 PRO HD3 H 1 3.309 0.007 . 1 . . . A 10 PRO HD3 . 25962 1 60 . 1 1 11 11 PHE H H 1 8.869 0.01 . 1 . . . A 11 PHE H . 25962 1 61 . 1 1 11 11 PHE HA H 1 4.561 0.01 . 1 . . . A 11 PHE HA . 25962 1 62 . 1 1 11 11 PHE HB2 H 1 3.689 0.01 . 2 . . . A 11 PHE HB2 . 25962 1 63 . 1 1 11 11 PHE HB3 H 1 3.630 0.01 . 2 . . . A 11 PHE HB3 . 25962 1 64 . 1 1 11 11 PHE HD1 H 1 7.292 0.01 . 3 . . . A 11 PHE HD1 . 25962 1 65 . 1 1 11 11 PHE HD2 H 1 7.292 0.01 . 3 . . . A 11 PHE HD2 . 25962 1 66 . 1 1 11 11 PHE HE1 H 1 7.255 0.01 . 3 . . . A 11 PHE HE1 . 25962 1 67 . 1 1 11 11 PHE HE2 H 1 7.255 0.01 . 3 . . . A 11 PHE HE2 . 25962 1 68 . 1 1 11 11 PHE HZ H 1 7.191 0.01 . 1 . . . A 11 PHE HZ . 25962 1 69 . 1 1 12 12 PHE H H 1 7.421 0.001 . 1 . . . A 12 PHE H . 25962 1 70 . 1 1 12 12 PHE HA H 1 5.365 0.01 . 1 . . . A 12 PHE HA . 25962 1 71 . 1 1 12 12 PHE HB2 H 1 2.870 0.01 . 2 . . . A 12 PHE HB2 . 25962 1 72 . 1 1 12 12 PHE HB3 H 1 2.633 0.002 . 2 . . . A 12 PHE HB3 . 25962 1 73 . 1 1 12 12 PHE HD1 H 1 6.723 0.01 . 3 . . . A 12 PHE HD1 . 25962 1 74 . 1 1 12 12 PHE HD2 H 1 6.723 0.01 . 3 . . . A 12 PHE HD2 . 25962 1 75 . 1 1 12 12 PHE HE1 H 1 6.964 0.01 . 3 . . . A 12 PHE HE1 . 25962 1 76 . 1 1 12 12 PHE HE2 H 1 6.964 0.01 . 3 . . . A 12 PHE HE2 . 25962 1 77 . 1 1 13 13 THR H H 1 8.331 0.01 . 1 . . . A 13 THR H . 25962 1 78 . 1 1 13 13 THR HA H 1 4.263 0.01 . 1 . . . A 13 THR HA . 25962 1 79 . 1 1 13 13 THR HB H 1 3.667 0.01 . 1 . . . A 13 THR HB . 25962 1 80 . 1 1 13 13 THR HG21 H 1 0.825 0.01 . 1 . . . A 13 THR HG21 . 25962 1 81 . 1 1 13 13 THR HG22 H 1 0.825 0.01 . 1 . . . A 13 THR HG22 . 25962 1 82 . 1 1 13 13 THR HG23 H 1 0.825 0.01 . 1 . . . A 13 THR HG23 . 25962 1 83 . 1 1 14 14 CYS H H 1 8.160 0.01 . 1 . . . A 14 CYS H . 25962 1 84 . 1 1 14 14 CYS HA H 1 5.660 0.003 . 1 . . . A 14 CYS HA . 25962 1 85 . 1 1 14 14 CYS HB2 H 1 2.785 0.01 . 1 . . . A 14 CYS HB2 . 25962 1 86 . 1 1 14 14 CYS HB3 H 1 2.785 0.01 . 1 . . . A 14 CYS HB3 . 25962 1 87 . 1 1 15 15 THR H H 1 8.898 0.01 . 1 . . . A 15 THR H . 25962 1 88 . 1 1 15 15 THR HA H 1 4.783 0.006 . 1 . . . A 15 THR HA . 25962 1 89 . 1 1 15 15 THR HB H 1 4.642 0.01 . 1 . . . A 15 THR HB . 25962 1 90 . 1 1 15 15 THR HG21 H 1 1.486 0.01 . 1 . . . A 15 THR HG21 . 25962 1 91 . 1 1 15 15 THR HG22 H 1 1.486 0.01 . 1 . . . A 15 THR HG22 . 25962 1 92 . 1 1 15 15 THR HG23 H 1 1.486 0.01 . 1 . . . A 15 THR HG23 . 25962 1 93 . 1 1 16 16 PRO HA H 1 4.338 0.01 . 1 . . . A 16 PRO HA . 25962 1 94 . 1 1 16 16 PRO HB2 H 1 2.377 0.01 . 2 . . . A 16 PRO HB2 . 25962 1 95 . 1 1 16 16 PRO HB3 H 1 1.909 0.006 . 2 . . . A 16 PRO HB3 . 25962 1 96 . 1 1 16 16 PRO HG2 H 1 2.095 0.01 . 2 . . . A 16 PRO HG2 . 25962 1 97 . 1 1 16 16 PRO HG3 H 1 2.003 0.033 . 2 . . . A 16 PRO HG3 . 25962 1 98 . 1 1 16 16 PRO HD2 H 1 3.938 0.01 . 2 . . . A 16 PRO HD2 . 25962 1 99 . 1 1 16 16 PRO HD3 H 1 3.776 0.01 . 2 . . . A 16 PRO HD3 . 25962 1 100 . 1 1 17 17 ASP H H 1 7.625 0.01 . 1 . . . A 17 ASP H . 25962 1 101 . 1 1 17 17 ASP HA H 1 4.658 0.01 . 1 . . . A 17 ASP HA . 25962 1 102 . 1 1 17 17 ASP HB2 H 1 2.907 0.01 . 1 . . . A 17 ASP HB2 . 25962 1 103 . 1 1 17 17 ASP HB3 H 1 2.907 0.01 . 1 . . . A 17 ASP HB3 . 25962 1 stop_ save_