data_26064 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26064 _Entry.Title ; NMR solution structure of PawS Derived Peptide 22 (PDP-22) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-17 _Entry.Accession_date 2016-07-17 _Entry.Last_release_date 2016-08-16 _Entry.Original_release_date 2016-08-16 _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 . . . . 26064 2 Achala Jayasena . S. . . 26064 3 Mark Fisher . F. . . 26064 4 Joakim Swedberg . E. . . 26064 5 Nicolas Taylor . L. . . 26064 6 Joshua Mylne . S. . . 26064 7 'K. Johan' Rosengren . . . . 26064 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' . 26064 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PDP . 26064 'PawS Derived Peptide' . 26064 'cyclic peptide' . 26064 'plant peptide' . 26064 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26064 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 26064 '15N chemical shifts' 11 26064 '1H chemical shifts' 94 26064 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-12-01 . original BMRB . 26064 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26065 'PawS Derived Peptide 21 (PDP-21)' 26064 BMRB 26066 'PawS Derived Peptide 20 (PDP-20)' 26064 PDB 2NDL 'BMRB Entry Tracking System' 26064 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26064 _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 . . . . 26064 1 2 Achala Jayasena . S. . . 26064 1 3 Mark Fisher . F. . . 26064 1 4 Joakim Swedberg . E. . . 26064 1 5 Nicolas Taylor . L. . . 26064 1 6 Joshua Mylne . S. . . 26064 1 7 'K. Johan' Rosengren . . . . 26064 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26064 _Assembly.ID 1 _Assembly.Name 'PawS Derived Peptide 22 (PDP-22)' _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_22_(PDP-22) A . yes native no no . . . 26064 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 3 3 SG . 1 . 1 CYS 13 13 SG . . 3 CYS SG . . 13 CYS SG 26064 1 2 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 16 16 C . . 1 GLY N . . 16 ASP C 26064 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PawS_Derived_Peptide_22_(PDP-22) _Entity.Sf_category entity _Entity.Sf_framecode PawS_Derived_Peptide_22_(PDP-22) _Entity.Entry_ID 26064 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PawS_Derived_Peptide_22_(PDP-22) _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 ; GPCFPMGPWGPFCIPD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This peptide is naturally head-to-tail backbone cyclised. 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 16 _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 1721.035 _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 . 26064 1 2 2 PRO . 26064 1 3 3 CYS . 26064 1 4 4 PHE . 26064 1 5 5 PRO . 26064 1 6 6 MET . 26064 1 7 7 GLY . 26064 1 8 8 PRO . 26064 1 9 9 TRP . 26064 1 10 10 GLY . 26064 1 11 11 PRO . 26064 1 12 12 PHE . 26064 1 13 13 CYS . 26064 1 14 14 ILE . 26064 1 15 15 PRO . 26064 1 16 16 ASP . 26064 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 26064 1 . PRO 2 2 26064 1 . CYS 3 3 26064 1 . PHE 4 4 26064 1 . PRO 5 5 26064 1 . MET 6 6 26064 1 . GLY 7 7 26064 1 . PRO 8 8 26064 1 . TRP 9 9 26064 1 . GLY 10 10 26064 1 . PRO 11 11 26064 1 . PHE 12 12 26064 1 . CYS 13 13 26064 1 . ILE 14 14 26064 1 . PRO 15 15 26064 1 . ASP 16 16 26064 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 26064 _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_22_(PDP-22) . 1525732 organism . 'Zinnia haageana' eudicots . . Eukaryota Viridiplantae Zinnia haageana . . . . . . . . . . . . . 26064 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 26064 _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_22_(PDP-22) . 'chemical synthesis' . . . . . . . . . . . . . . . 'Assembled by Fmoc solid phase peptide synthesis and cyclised through native chemical ligation.' 26064 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26064 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 22 (PDP-22)' 'natural abundance' . . 1 $PawS_Derived_Peptide_22_(PDP-22) . . 2 . . mg/mL . . . . 26064 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26064 _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 pressure 1 . atm 26064 1 temperature 298 . K 26064 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 26064 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'deuterated methanol (CD3OD)' 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 pressure 1 . atm 26064 2 temperature 298 . K 26064 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26064 _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' . . 26064 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26064 1 processing 26064 1 stop_ save_ save_ccpNmr _Software.Sf_category software _Software.Sf_framecode ccpNmr _Software.Entry_ID 26064 _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 . . 26064 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26064 2 'peak picking' 26064 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26064 _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' . . 26064 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26064 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 26064 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with 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 26064 _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 cryoprobe' . . 26064 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 26064 _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 . . . . . . . . . . . . . . . . 26064 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26064 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26064 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26064 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26064 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 26064 _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 . . . . . 26064 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 26064 _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' . . . 26064 1 2 '2D 1H-1H NOESY' . . . 26064 1 3 '2D 1H-13C HSQC' . . . 26064 1 4 '2D 1H-15N HSQC' . . . 26064 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 4.539 0.000 . . . . . A 1 GLY HA2 . 26064 1 2 . 1 1 1 1 GLY HA3 H 1 3.508 0.000 . . . . . A 1 GLY HA3 . 26064 1 3 . 1 1 1 1 GLY H H 1 8.268 0.000 . . . . . A 1 GLY H . 26064 1 4 . 1 1 1 1 GLY CA C 13 47.046 0.000 . . . . . A 1 GLY CA . 26064 1 5 . 1 1 1 1 GLY N N 15 105.766 0.000 . . . . . A 1 GLY N . 26064 1 6 . 1 1 2 2 PRO HA H 1 4.451 0.000 . . . . . A 2 PRO HA . 26064 1 7 . 1 1 2 2 PRO HB2 H 1 2.099 0.000 . . . . . A 2 PRO HB2 . 26064 1 8 . 1 1 2 2 PRO HB3 H 1 1.640 0.000 . . . . . A 2 PRO HB3 . 26064 1 9 . 1 1 2 2 PRO HG2 H 1 1.982 0.000 . . . . . A 2 PRO HG2 . 26064 1 10 . 1 1 2 2 PRO HG3 H 1 1.982 0.000 . . . . . A 2 PRO HG3 . 26064 1 11 . 1 1 2 2 PRO HD2 H 1 3.539 0.001 . . . . . A 2 PRO HD2 . 26064 1 12 . 1 1 2 2 PRO HD3 H 1 3.539 0.001 . . . . . A 2 PRO HD3 . 26064 1 13 . 1 1 2 2 PRO CA C 13 64.967 0.000 . . . . . A 2 PRO CA . 26064 1 14 . 1 1 2 2 PRO CB C 13 35.296 0.001 . . . . . A 2 PRO CB . 26064 1 15 . 1 1 2 2 PRO CG C 13 29.631 0.000 . . . . . A 2 PRO CG . 26064 1 16 . 1 1 2 2 PRO CD C 13 51.941 0.000 . . . . . A 2 PRO CD . 26064 1 17 . 1 1 3 3 CYS H H 1 8.059 0.000 . . . . . A 3 CYS H . 26064 1 18 . 1 1 3 3 CYS HA H 1 5.277 0.000 . . . . . A 3 CYS HA . 26064 1 19 . 1 1 3 3 CYS HB2 H 1 2.802 0.003 . . . . . A 3 CYS HB2 . 26064 1 20 . 1 1 3 3 CYS HB3 H 1 2.710 0.000 . . . . . A 3 CYS HB3 . 26064 1 21 . 1 1 3 3 CYS CA C 13 58.401 0.000 . . . . . A 3 CYS CA . 26064 1 22 . 1 1 3 3 CYS CB C 13 50.505 0.000 . . . . . A 3 CYS CB . 26064 1 23 . 1 1 3 3 CYS N N 15 114.059 0.000 . . . . . A 3 CYS N . 26064 1 24 . 1 1 4 4 PHE H H 1 9.066 0.001 . . . . . A 4 PHE H . 26064 1 25 . 1 1 4 4 PHE HA H 1 4.900 0.000 . . . . . A 4 PHE HA . 26064 1 26 . 1 1 4 4 PHE HB2 H 1 2.639 0.001 . . . . . A 4 PHE HB2 . 26064 1 27 . 1 1 4 4 PHE HB3 H 1 3.142 0.000 . . . . . A 4 PHE HB3 . 26064 1 28 . 1 1 4 4 PHE HD1 H 1 7.072 0.002 . . . . . A 4 PHE HD1 . 26064 1 29 . 1 1 4 4 PHE HD2 H 1 7.072 0.002 . . . . . A 4 PHE HD2 . 26064 1 30 . 1 1 4 4 PHE HE1 H 1 7.180 0.001 . . . . . A 4 PHE HE1 . 26064 1 31 . 1 1 4 4 PHE HE2 H 1 7.180 0.001 . . . . . A 4 PHE HE2 . 26064 1 32 . 1 1 4 4 PHE CA C 13 59.440 0.000 . . . . . A 4 PHE CA . 26064 1 33 . 1 1 4 4 PHE CB C 13 43.592 0.000 . . . . . A 4 PHE CB . 26064 1 34 . 1 1 4 4 PHE N N 15 119.641 0.000 . . . . . A 4 PHE N . 26064 1 35 . 1 1 5 5 PRO HA H 1 4.442 0.001 . . . . . A 5 PRO HA . 26064 1 36 . 1 1 5 5 PRO HB2 H 1 2.249 0.003 . . . . . A 5 PRO HB2 . 26064 1 37 . 1 1 5 5 PRO HB3 H 1 2.129 0.002 . . . . . A 5 PRO HB3 . 26064 1 38 . 1 1 5 5 PRO HG2 H 1 2.067 0.000 . . . . . A 5 PRO HG2 . 26064 1 39 . 1 1 5 5 PRO HG3 H 1 2.067 0.000 . . . . . A 5 PRO HG3 . 26064 1 40 . 1 1 5 5 PRO HD2 H 1 3.897 0.003 . . . . . A 5 PRO HD2 . 26064 1 41 . 1 1 5 5 PRO HD3 H 1 3.784 0.001 . . . . . A 5 PRO HD3 . 26064 1 42 . 1 1 5 5 PRO CA C 13 66.345 0.000 . . . . . A 5 PRO CA . 26064 1 43 . 1 1 5 5 PRO CB C 13 34.602 0.000 . . . . . A 5 PRO CB . 26064 1 44 . 1 1 5 5 PRO CG C 13 29.811 0.000 . . . . . A 5 PRO CG . 26064 1 45 . 1 1 5 5 PRO CD C 13 52.926 0.001 . . . . . A 5 PRO CD . 26064 1 46 . 1 1 6 6 MET H H 1 7.776 0.002 . . . . . A 6 MET H . 26064 1 47 . 1 1 6 6 MET HA H 1 4.719 0.000 . . . . . A 6 MET HA . 26064 1 48 . 1 1 6 6 MET HB2 H 1 2.065 0.000 . . . . . A 6 MET HB2 . 26064 1 49 . 1 1 6 6 MET HB3 H 1 2.190 0.000 . . . . . A 6 MET HB3 . 26064 1 50 . 1 1 6 6 MET HG2 H 1 2.539 0.001 . . . . . A 6 MET HG2 . 26064 1 51 . 1 1 6 6 MET HG3 H 1 2.539 0.001 . . . . . A 6 MET HG3 . 26064 1 52 . 1 1 6 6 MET CA C 13 56.502 0.000 . . . . . A 6 MET CA . 26064 1 53 . 1 1 6 6 MET CB C 13 36.513 0.000 . . . . . A 6 MET CB . 26064 1 54 . 1 1 6 6 MET CG C 13 35.132 0.000 . . . . . A 6 MET CG . 26064 1 55 . 1 1 6 6 MET N N 15 116.907 0.000 . . . . . A 6 MET N . 26064 1 56 . 1 1 7 7 GLY H H 1 7.698 0.001 . . . . . A 7 GLY H . 26064 1 57 . 1 1 7 7 GLY HA2 H 1 4.142 0.002 . . . . . A 7 GLY HA2 . 26064 1 58 . 1 1 7 7 GLY HA3 H 1 4.061 0.002 . . . . . A 7 GLY HA3 . 26064 1 59 . 1 1 7 7 GLY CA C 13 47.542 0.000 . . . . . A 7 GLY CA . 26064 1 60 . 1 1 7 7 GLY N N 15 106.999 0.000 . . . . . A 7 GLY N . 26064 1 61 . 1 1 8 8 PRO HA H 1 4.127 0.002 . . . . . A 8 PRO HA . 26064 1 62 . 1 1 8 8 PRO HB2 H 1 1.918 0.000 . . . . . A 8 PRO HB2 . 26064 1 63 . 1 1 8 8 PRO HB3 H 1 1.261 0.000 . . . . . A 8 PRO HB3 . 26064 1 64 . 1 1 8 8 PRO HG2 H 1 1.688 0.001 . . . . . A 8 PRO HG2 . 26064 1 65 . 1 1 8 8 PRO HG3 H 1 1.406 0.002 . . . . . A 8 PRO HG3 . 26064 1 66 . 1 1 8 8 PRO HD2 H 1 3.431 0.002 . . . . . A 8 PRO HD2 . 26064 1 67 . 1 1 8 8 PRO HD3 H 1 3.431 0.002 . . . . . A 8 PRO HD3 . 26064 1 68 . 1 1 8 8 PRO CA C 13 67.129 0.000 . . . . . A 8 PRO CA . 26064 1 69 . 1 1 8 8 PRO CB C 13 33.878 0.001 . . . . . A 8 PRO CB . 26064 1 70 . 1 1 8 8 PRO CG C 13 29.248 0.000 . . . . . A 8 PRO CG . 26064 1 71 . 1 1 8 8 PRO CD C 13 51.687 0.000 . . . . . A 8 PRO CD . 26064 1 72 . 1 1 9 9 TRP H H 1 8.039 0.000 . . . . . A 9 TRP H . 26064 1 73 . 1 1 9 9 TRP HA H 1 4.826 0.003 . . . . . A 9 TRP HA . 26064 1 74 . 1 1 9 9 TRP HB2 H 1 3.531 0.000 . . . . . A 9 TRP HB2 . 26064 1 75 . 1 1 9 9 TRP HB3 H 1 3.075 0.000 . . . . . A 9 TRP HB3 . 26064 1 76 . 1 1 9 9 TRP HD1 H 1 7.094 0.001 . . . . . A 9 TRP HD1 . 26064 1 77 . 1 1 9 9 TRP CA C 13 58.935 0.000 . . . . . A 9 TRP CA . 26064 1 78 . 1 1 9 9 TRP CB C 13 31.551 0.000 . . . . . A 9 TRP CB . 26064 1 79 . 1 1 9 9 TRP N N 15 114.654 0.000 . . . . . A 9 TRP N . 26064 1 80 . 1 1 10 10 GLY H H 1 7.372 0.002 . . . . . A 10 GLY H . 26064 1 81 . 1 1 10 10 GLY HA2 H 1 4.714 0.000 . . . . . A 10 GLY HA2 . 26064 1 82 . 1 1 10 10 GLY HA3 H 1 3.864 0.000 . . . . . A 10 GLY HA3 . 26064 1 83 . 1 1 10 10 GLY CA C 13 46.277 0.001 . . . . . A 10 GLY CA . 26064 1 84 . 1 1 10 10 GLY N N 15 104.947 0.000 . . . . . A 10 GLY N . 26064 1 85 . 1 1 11 11 PRO HA H 1 4.642 0.001 . . . . . A 11 PRO HA . 26064 1 86 . 1 1 11 11 PRO HB2 H 1 2.331 0.005 . . . . . A 11 PRO HB2 . 26064 1 87 . 1 1 11 11 PRO HB3 H 1 1.902 0.002 . . . . . A 11 PRO HB3 . 26064 1 88 . 1 1 11 11 PRO HG2 H 1 2.114 0.001 . . . . . A 11 PRO HG2 . 26064 1 89 . 1 1 11 11 PRO HG3 H 1 2.114 0.001 . . . . . A 11 PRO HG3 . 26064 1 90 . 1 1 11 11 PRO HD2 H 1 3.723 0.001 . . . . . A 11 PRO HD2 . 26064 1 91 . 1 1 11 11 PRO HD3 H 1 3.654 0.001 . . . . . A 11 PRO HD3 . 26064 1 92 . 1 1 11 11 PRO CA C 13 65.758 0.000 . . . . . A 11 PRO CA . 26064 1 93 . 1 1 11 11 PRO CB C 13 35.297 0.002 . . . . . A 11 PRO CB . 26064 1 94 . 1 1 11 11 PRO CG C 13 29.613 0.000 . . . . . A 11 PRO CG . 26064 1 95 . 1 1 11 11 PRO CD C 13 51.894 0.000 . . . . . A 11 PRO CD . 26064 1 96 . 1 1 12 12 PHE H H 1 8.446 0.002 . . . . . A 12 PHE H . 26064 1 97 . 1 1 12 12 PHE HA H 1 4.910 0.002 . . . . . A 12 PHE HA . 26064 1 98 . 1 1 12 12 PHE HB2 H 1 3.201 0.003 . . . . . A 12 PHE HB2 . 26064 1 99 . 1 1 12 12 PHE HB3 H 1 3.024 0.002 . . . . . A 12 PHE HB3 . 26064 1 100 . 1 1 12 12 PHE HD1 H 1 7.242 0.001 . . . . . A 12 PHE HD1 . 26064 1 101 . 1 1 12 12 PHE HD2 H 1 7.242 0.001 . . . . . A 12 PHE HD2 . 26064 1 102 . 1 1 12 12 PHE HE1 H 1 7.213 0.000 . . . . . A 12 PHE HE1 . 26064 1 103 . 1 1 12 12 PHE HE2 H 1 7.213 0.000 . . . . . A 12 PHE HE2 . 26064 1 104 . 1 1 12 12 PHE CA C 13 57.532 0.000 . . . . . A 12 PHE CA . 26064 1 105 . 1 1 12 12 PHE CB C 13 44.256 0.000 . . . . . A 12 PHE CB . 26064 1 106 . 1 1 12 12 PHE N N 15 117.526 0.000 . . . . . A 12 PHE N . 26064 1 107 . 1 1 13 13 CYS H H 1 8.718 0.000 . . . . . A 13 CYS H . 26064 1 108 . 1 1 13 13 CYS HA H 1 5.303 0.000 . . . . . A 13 CYS HA . 26064 1 109 . 1 1 13 13 CYS HB2 H 1 2.731 0.000 . . . . . A 13 CYS HB2 . 26064 1 110 . 1 1 13 13 CYS HB3 H 1 2.833 0.000 . . . . . A 13 CYS HB3 . 26064 1 111 . 1 1 13 13 CYS CA C 13 58.189 0.000 . . . . . A 13 CYS CA . 26064 1 112 . 1 1 13 13 CYS CB C 13 50.303 0.000 . . . . . A 13 CYS CB . 26064 1 113 . 1 1 13 13 CYS N N 15 120.208 0.000 . . . . . A 13 CYS N . 26064 1 114 . 1 1 14 14 ILE H H 1 8.358 0.000 . . . . . A 14 ILE H . 26064 1 115 . 1 1 14 14 ILE HA H 1 4.370 0.003 . . . . . A 14 ILE HA . 26064 1 116 . 1 1 14 14 ILE HB H 1 1.882 0.000 . . . . . A 14 ILE HB . 26064 1 117 . 1 1 14 14 ILE HG12 H 1 1.497 0.003 . . . . . A 14 ILE HG12 . 26064 1 118 . 1 1 14 14 ILE HG13 H 1 1.842 0.005 . . . . . A 14 ILE HG13 . 26064 1 119 . 1 1 14 14 ILE HG21 H 1 1.080 0.001 . . . . . A 14 ILE HG21 . 26064 1 120 . 1 1 14 14 ILE HG22 H 1 1.080 0.001 . . . . . A 14 ILE HG22 . 26064 1 121 . 1 1 14 14 ILE HG23 H 1 1.080 0.001 . . . . . A 14 ILE HG23 . 26064 1 122 . 1 1 14 14 ILE HD11 H 1 1.063 0.000 . . . . . A 14 ILE HD11 . 26064 1 123 . 1 1 14 14 ILE HD12 H 1 1.063 0.000 . . . . . A 14 ILE HD12 . 26064 1 124 . 1 1 14 14 ILE HD13 H 1 1.063 0.000 . . . . . A 14 ILE HD13 . 26064 1 125 . 1 1 14 14 ILE CA C 13 60.756 0.000 . . . . . A 14 ILE CA . 26064 1 126 . 1 1 14 14 ILE CB C 13 42.474 0.000 . . . . . A 14 ILE CB . 26064 1 127 . 1 1 14 14 ILE CG1 C 13 30.911 0.000 . . . . . A 14 ILE CG1 . 26064 1 128 . 1 1 14 14 ILE CG2 C 13 15.047 0.000 . . . . . A 14 ILE CG2 . 26064 1 129 . 1 1 14 14 ILE CD1 C 13 18.682 0.000 . . . . . A 14 ILE CD1 . 26064 1 130 . 1 1 14 14 ILE N N 15 124.040 0.000 . . . . . A 14 ILE N . 26064 1 131 . 1 1 15 15 PRO HA H 1 4.172 0.001 . . . . . A 15 PRO HA . 26064 1 132 . 1 1 15 15 PRO HB2 H 1 2.156 0.001 . . . . . A 15 PRO HB2 . 26064 1 133 . 1 1 15 15 PRO HB3 H 1 1.930 0.000 . . . . . A 15 PRO HB3 . 26064 1 134 . 1 1 15 15 PRO HG2 H 1 2.135 0.000 . . . . . A 15 PRO HG2 . 26064 1 135 . 1 1 15 15 PRO HG3 H 1 1.937 0.000 . . . . . A 15 PRO HG3 . 26064 1 136 . 1 1 15 15 PRO HD2 H 1 3.971 0.000 . . . . . A 15 PRO HD2 . 26064 1 137 . 1 1 15 15 PRO HD3 H 1 3.629 0.000 . . . . . A 15 PRO HD3 . 26064 1 138 . 1 1 15 15 PRO CA C 13 66.354 0.000 . . . . . A 15 PRO CA . 26064 1 139 . 1 1 15 15 PRO CB C 13 34.007 0.000 . . . . . A 15 PRO CB . 26064 1 140 . 1 1 15 15 PRO CG C 13 30.504 0.001 . . . . . A 15 PRO CG . 26064 1 141 . 1 1 15 15 PRO CD C 13 53.060 0.003 . . . . . A 15 PRO CD . 26064 1 142 . 1 1 16 16 ASP H H 1 9.138 0.000 . . . . . A 16 ASP H . 26064 1 143 . 1 1 16 16 ASP HA H 1 4.238 0.002 . . . . . A 16 ASP HA . 26064 1 144 . 1 1 16 16 ASP HB2 H 1 2.904 0.000 . . . . . A 16 ASP HB2 . 26064 1 145 . 1 1 16 16 ASP HB3 H 1 3.200 0.000 . . . . . A 16 ASP HB3 . 26064 1 146 . 1 1 16 16 ASP CA C 13 57.489 0.000 . . . . . A 16 ASP CA . 26064 1 147 . 1 1 16 16 ASP CB C 13 39.513 0.004 . . . . . A 16 ASP CB . 26064 1 148 . 1 1 16 16 ASP N N 15 117.503 0.000 . . . . . A 16 ASP N . 26064 1 stop_ save_