data_18643 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18643 _Entry.Title ; NMR solution structure of PawS Derived Peptide 4 (PDP-4) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-06 _Entry.Accession_date 2012-08-06 _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 'Head to tail (Gly-Asp) cyclic peptide' _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 Alysha Elliott . G. . 18643 2 Joshua Mylne . S. . 18643 3 Johan Rosengren . . K. 18643 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' . 18643 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cyclic peptide' . 18643 'PawS derived' . 18643 'plant peptide' . 18643 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18643 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 18643 '1H chemical shifts' 60 18643 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 . . 2014-05-13 2012-08-06 update BMRB 'update entry citation' 18643 1 . . 2013-08-15 2012-08-06 original author 'original release' 18643 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18641 'PawS derived peptide 11 (PDP-11)' 18643 BMRB 18644 'PawS Derived Peptide 5 (PDP-5)' 18643 BMRB 18645 'PawS Derived Peptide 7 (PDP-7)' 18643 PDB 2LWS 'BMRB Entry Tracking System' 18643 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18643 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24681618 _Citation.Full_citation . _Citation.Title 'Evolutionary Origins of a Bioactive Peptide Buried within Preproalbumin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plant Cell' _Citation.Journal_name_full 'The Plant cell' _Citation.Journal_volume 26 _Citation.Journal_issue 3 _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 981 _Citation.Page_last 995 _Citation.Year 2014 _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 Alysha Elliott . G. . 18643 1 2 Christina Delay . . . 18643 1 3 Huanle Liu . . . 18643 1 4 Zaiyang Phua . . . 18643 1 5 'K. Johan' Rosengren . . . 18643 1 6 Aurelie Benfield . H. . 18643 1 7 Jose Panero . L. . 18643 1 8 Michelle Colgrave . L. . 18643 1 9 Achala Jayasena . S. . 18643 1 10 Kerry Dunse . M. . 18643 1 11 Marilyn Anderson . A. . 18643 1 12 Edward Schilling . E. . 18643 1 13 Daniel Ortiz-Barrientos . . . 18643 1 14 David Craik . J. . 18643 1 15 Joshua Mylne . S. . 18643 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18643 _Assembly.ID 1 _Assembly.Name 'PawS Derived Peptide 4 (PDP-4)' _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 4 (PDP-4)' 1 $PDP-4 A . yes native no no . . . 18643 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDP-4 _Entity.Sf_category entity _Entity.Sf_framecode PDP-4 _Entity.Entry_ID 18643 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDP-4 _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 GSCFGAFCFRRD _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1367.559 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes GB JX262725 . Ih_a_PawS1 . . . . . . . . . . . . . . 18643 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 . GLY . 18643 1 2 . SER . 18643 1 3 . CYS . 18643 1 4 . PHE . 18643 1 5 . GLY . 18643 1 6 . ALA . 18643 1 7 . PHE . 18643 1 8 . CYS . 18643 1 9 . PHE . 18643 1 10 . ARG . 18643 1 11 . ARG . 18643 1 12 . ASP . 18643 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 18643 1 . SER 2 2 18643 1 . CYS 3 3 18643 1 . PHE 4 4 18643 1 . GLY 5 5 18643 1 . ALA 6 6 18643 1 . PHE 7 7 18643 1 . CYS 8 8 18643 1 . PHE 9 9 18643 1 . ARG 10 10 18643 1 . ARG 11 11 18643 1 . ASP 12 12 18643 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 18643 _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 $PDP-4 . 1048901 organism . 'Iostephane heterophylla' 'Iostephane heterophylla' . . Eukaryota Viridiplantae Iostephane heterophylla . . . . . . . . . . . . . . . . Ih_a_PawS1 . . . . 18643 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 18643 _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 $PDP-4 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid phase peptide synthesis' . . 18643 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18643 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% H2O/10% D2O/10% DMSO' _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 PDP-4 'natural abundance' . . 1 $PDP-4 . . 5 . . mg/mL . . . . 18643 1 2 DMSO 'natural abundance' . . . . . . 10 . . % . . . . 18643 1 3 H2O 'natural abundance' . . . . . . 80 . . % . . . . 18643 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18643 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18643 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% D2O / 10% DMSO' _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 PDP-4 'natural abundance' . . 1 $PDP-4 . . 5 . . mg/mL . . . . 18643 2 2 DMSO 'natural abundance' . . . . . . 10 . . % . . . . 18643 2 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 18643 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 18643 _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' 0 . M 18643 1 pH 5.0 . pH 18643 1 pressure 1 . atm 18643 1 temperature 280 . K 18643 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18643 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18643 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18643 1 processing 18643 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18643 _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.' . . 18643 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18643 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18643 _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' . . 18643 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18643 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 18643 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18643 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18643 _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 . . . 18643 1 2 spectrometer_2 Bruker Avance . 500 . . . 18643 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 18643 _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 . . . . . . . . . . . . . . . . 18643 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18643 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18643 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18643 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18643 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18643 1 7 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18643 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 18643 _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 carbon' . . . . ppm 0.00 internal direct 0.251449530 . . . . . . . . . 18643 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18643 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 18643 _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' . . . 18643 1 6 '2D 1H-13C HSQC' . . . 18643 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 3.850 0.000 . . . . . A 1 GLY HA2 . 18643 1 2 . 1 1 1 1 GLY HA3 H 1 3.586 0.000 . . . . . A 1 GLY HA3 . 18643 1 3 . 1 1 1 1 GLY H H 1 8.201 0.000 . . . . . A 1 GLY H1 . 18643 1 4 . 1 1 1 1 GLY CA C 13 45.566 0.013 . . . . . A 1 GLY CA . 18643 1 5 . 1 1 2 2 SER H H 1 7.907 0.000 . . . . . A 2 SER H . 18643 1 6 . 1 1 2 2 SER HA H 1 4.104 0.000 . . . . . A 2 SER HA . 18643 1 7 . 1 1 2 2 SER HB2 H 1 3.597 0.000 . . . . . A 2 SER HB2 . 18643 1 8 . 1 1 2 2 SER HB3 H 1 3.534 0.000 . . . . . A 2 SER HB3 . 18643 1 9 . 1 1 2 2 SER CA C 13 58.862 0.000 . . . . . A 2 SER CA . 18643 1 10 . 1 1 2 2 SER CB C 13 63.755 0.001 . . . . . A 2 SER CB . 18643 1 11 . 1 1 3 3 CYS H H 1 7.682 0.000 . . . . . A 3 CYS H . 18643 1 12 . 1 1 3 3 CYS HA H 1 4.490 0.000 . . . . . A 3 CYS HA . 18643 1 13 . 1 1 3 3 CYS HB2 H 1 2.870 0.000 . . . . . A 3 CYS HB2 . 18643 1 14 . 1 1 3 3 CYS HB3 H 1 2.741 0.000 . . . . . A 3 CYS HB3 . 18643 1 15 . 1 1 3 3 CYS CA C 13 57.531 0.000 . . . . . A 3 CYS CA . 18643 1 16 . 1 1 4 4 PHE H H 1 8.408 0.000 . . . . . A 4 PHE H . 18643 1 17 . 1 1 4 4 PHE HA H 1 4.462 0.000 . . . . . A 4 PHE HA . 18643 1 18 . 1 1 4 4 PHE HB2 H 1 2.846 0.000 . . . . . A 4 PHE HB2 . 18643 1 19 . 1 1 4 4 PHE HB3 H 1 2.719 0.000 . . . . . A 4 PHE HB3 . 18643 1 20 . 1 1 4 4 PHE HD1 H 1 6.931 0.000 . . . . . A 4 PHE HD1 . 18643 1 21 . 1 1 4 4 PHE HD2 H 1 6.931 0.000 . . . . . A 4 PHE HD2 . 18643 1 22 . 1 1 4 4 PHE CA C 13 53.147 0.000 . . . . . A 4 PHE CA . 18643 1 23 . 1 1 4 4 PHE CB C 13 41.218 0.007 . . . . . A 4 PHE CB . 18643 1 24 . 1 1 5 5 GLY H H 1 8.116 0.000 . . . . . A 5 GLY H . 18643 1 25 . 1 1 5 5 GLY HA2 H 1 3.901 0.000 . . . . . A 5 GLY HA2 . 18643 1 26 . 1 1 5 5 GLY HA3 H 1 3.413 0.000 . . . . . A 5 GLY HA3 . 18643 1 27 . 1 1 5 5 GLY CA C 13 44.623 0.011 . . . . . A 5 GLY CA . 18643 1 28 . 1 1 6 6 ALA H H 1 8.151 0.000 . . . . . A 6 ALA H . 18643 1 29 . 1 1 6 6 ALA HA H 1 3.658 0.000 . . . . . A 6 ALA HA . 18643 1 30 . 1 1 6 6 ALA HB1 H 1 0.764 0.000 . . . . . A 6 ALA HB1 . 18643 1 31 . 1 1 6 6 ALA HB2 H 1 0.764 0.000 . . . . . A 6 ALA HB2 . 18643 1 32 . 1 1 6 6 ALA HB3 H 1 0.764 0.000 . . . . . A 6 ALA HB3 . 18643 1 33 . 1 1 6 6 ALA CA C 13 53.685 0.000 . . . . . A 6 ALA CA . 18643 1 34 . 1 1 6 6 ALA CB C 13 18.863 0.000 . . . . . A 6 ALA CB . 18643 1 35 . 1 1 7 7 PHE H H 1 7.994 0.000 . . . . . A 7 PHE H . 18643 1 36 . 1 1 7 7 PHE HA H 1 4.221 0.000 . . . . . A 7 PHE HA . 18643 1 37 . 1 1 7 7 PHE HB2 H 1 3.004 0.000 . . . . . A 7 PHE HB2 . 18643 1 38 . 1 1 7 7 PHE HB3 H 1 2.625 0.000 . . . . . A 7 PHE HB3 . 18643 1 39 . 1 1 7 7 PHE HD1 H 1 6.960 0.010 . . . . . A 7 PHE HD1 . 18643 1 40 . 1 1 7 7 PHE HD2 H 1 6.960 0.010 . . . . . A 7 PHE HD2 . 18643 1 41 . 1 1 7 7 PHE CA C 13 56.923 0.000 . . . . . A 7 PHE CA . 18643 1 42 . 1 1 7 7 PHE CB C 13 38.183 0.007 . . . . . A 7 PHE CB . 18643 1 43 . 1 1 8 8 CYS H H 1 7.168 0.000 . . . . . A 8 CYS H . 18643 1 44 . 1 1 8 8 CYS HA H 1 4.345 0.000 . . . . . A 8 CYS HA . 18643 1 45 . 1 1 8 8 CYS HB2 H 1 2.704 0.000 . . . . . A 8 CYS HB2 . 18643 1 46 . 1 1 8 8 CYS HB3 H 1 2.444 0.000 . . . . . A 8 CYS HB3 . 18643 1 47 . 1 1 8 8 CYS CA C 13 57.742 0.000 . . . . . A 8 CYS CA . 18643 1 48 . 1 1 8 8 CYS CB C 13 39.975 0.008 . . . . . A 8 CYS CB . 18643 1 49 . 1 1 9 9 PHE H H 1 8.433 0.000 . . . . . A 9 PHE H . 18643 1 50 . 1 1 9 9 PHE HA H 1 4.360 0.000 . . . . . A 9 PHE HA . 18643 1 51 . 1 1 9 9 PHE HB2 H 1 2.933 0.000 . . . . . A 9 PHE HB2 . 18643 1 52 . 1 1 9 9 PHE HB3 H 1 2.720 0.000 . . . . . A 9 PHE HB3 . 18643 1 53 . 1 1 9 9 PHE HD1 H 1 6.977 0.000 . . . . . A 9 PHE HD1 . 18643 1 54 . 1 1 9 9 PHE HD2 H 1 6.977 0.000 . . . . . A 9 PHE HD2 . 18643 1 55 . 1 1 9 9 PHE CA C 13 54.798 0.000 . . . . . A 9 PHE CA . 18643 1 56 . 1 1 9 9 PHE CB C 13 39.224 0.007 . . . . . A 9 PHE CB . 18643 1 57 . 1 1 10 10 ARG H H 1 7.583 0.000 . . . . . A 10 ARG H . 18643 1 58 . 1 1 10 10 ARG HA H 1 4.019 0.000 . . . . . A 10 ARG HA . 18643 1 59 . 1 1 10 10 ARG HB2 H 1 1.527 0.000 . . . . . A 10 ARG HB2 . 18643 1 60 . 1 1 10 10 ARG HB3 H 1 1.401 0.000 . . . . . A 10 ARG HB3 . 18643 1 61 . 1 1 10 10 ARG HG2 H 1 1.221 0.000 . . . . . A 10 ARG HG2 . 18643 1 62 . 1 1 10 10 ARG HD2 H 1 2.863 0.000 . . . . . A 10 ARG QD . 18643 1 63 . 1 1 10 10 ARG HD3 H 1 2.863 0.000 . . . . . A 10 ARG HD3 . 18643 1 64 . 1 1 10 10 ARG CA C 13 55.992 0.000 . . . . . A 10 ARG CA . 18643 1 65 . 1 1 10 10 ARG CB C 13 31.746 0.009 . . . . . A 10 ARG CB . 18643 1 66 . 1 1 11 11 ARG H H 1 8.279 0.000 . . . . . A 11 ARG H . 18643 1 67 . 1 1 11 11 ARG HA H 1 4.168 0.000 . . . . . A 11 ARG HA . 18643 1 68 . 1 1 11 11 ARG HB2 H 1 1.655 0.000 . . . . . A 11 ARG HB2 . 18643 1 69 . 1 1 11 11 ARG HB3 H 1 1.415 0.000 . . . . . A 11 ARG HB3 . 18643 1 70 . 1 1 11 11 ARG HG2 H 1 1.330 0.000 . . . . . A 11 ARG HG2 . 18643 1 71 . 1 1 11 11 ARG HG3 H 1 1.255 0.000 . . . . . A 11 ARG HG3 . 18643 1 72 . 1 1 11 11 ARG HD2 H 1 2.886 0.000 . . . . . A 11 ARG QD . 18643 1 73 . 1 1 11 11 ARG HD3 H 1 2.886 0.000 . . . . . A 11 ARG HD3 . 18643 1 74 . 1 1 11 11 ARG CA C 13 55.909 0.000 . . . . . A 11 ARG CA . 18643 1 75 . 1 1 11 11 ARG CB C 13 29.832 0.013 . . . . . A 11 ARG CB . 18643 1 76 . 1 1 12 12 ASP H H 1 7.881 0.000 . . . . . A 12 ASP H . 18643 1 77 . 1 1 12 12 ASP HA H 1 4.417 0.000 . . . . . A 12 ASP HA . 18643 1 78 . 1 1 12 12 ASP HB2 H 1 2.743 0.000 . . . . . A 12 ASP HB2 . 18643 1 79 . 1 1 12 12 ASP HB3 H 1 2.548 0.000 . . . . . A 12 ASP HB3 . 18643 1 80 . 1 1 12 12 ASP CA C 13 58.117 0.000 . . . . . A 12 ASP CA . 18643 1 81 . 1 1 12 12 ASP CB C 13 39.722 0.000 . . . . . A 12 ASP CB . 18643 1 stop_ save_