data_21074 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21074 _Entry.Title ; Structure of the membrane proximal region of ITBG3 - residues 722-739 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-26 _Entry.Accession_date 2016-10-03 _Entry.Last_release_date 2016-10-12 _Entry.Original_release_date 2016-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Structure of the membrane proximal region of Itgb3 - residues 722-739' _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 K. Wegener K. L. . . 21074 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' . 21074 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Helix . 21074 Integrin . 21074 Peptide . 21074 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21074 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 124 21074 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 . . 2016-10-12 . original BMRB . 21074 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21075 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K724-D728)' 21074 BMRB 21076 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K725-D729)' 21074 BMRB 21077 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K728-D732)' 21074 BMRB 21078 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K729-D733)' 21074 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 21074 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27722656 _Citation.Full_citation . _Citation.Title ; The key position: influence of staple location on constrained peptide conformation and binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Org. Biomol. Chem.' _Citation.Journal_name_full 'Organic and biomolecular chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1477-0520 _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 . _Citation.Page_last . _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 K. Keeling K. L. . . 21074 1 2 O. Cho O. . . . 21074 1 3 D. Scanlon D. B. . . 21074 1 4 G. Booker G. W. . . 21074 1 5 A. Abell A. D. . . 21074 1 6 K. Wegener K. L. . . 21074 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21074 _Assembly.ID 1 _Assembly.Name B3MP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 B3MP 1 $entity A . yes native no no . . . 21074 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 21074 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; HDRKEFAKFEEERARAKW ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment B3MP _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2340.643 _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 1 722 HIS . 21074 1 2 723 ASP . 21074 1 3 724 ARG . 21074 1 4 725 LYS . 21074 1 5 726 GLU . 21074 1 6 727 PHE . 21074 1 7 728 ALA . 21074 1 8 729 LYS . 21074 1 9 730 PHE . 21074 1 10 731 GLU . 21074 1 11 732 GLU . 21074 1 12 733 GLU . 21074 1 13 734 ARG . 21074 1 14 735 ALA . 21074 1 15 736 ARG . 21074 1 16 737 ALA . 21074 1 17 738 LYS . 21074 1 18 739 TRP . 21074 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 . HIS 1 1 21074 1 . ASP 2 2 21074 1 . ARG 3 3 21074 1 . LYS 4 4 21074 1 . GLU 5 5 21074 1 . PHE 6 6 21074 1 . ALA 7 7 21074 1 . LYS 8 8 21074 1 . PHE 9 9 21074 1 . GLU 10 10 21074 1 . GLU 11 11 21074 1 . GLU 12 12 21074 1 . ARG 13 13 21074 1 . ALA 14 14 21074 1 . ARG 15 15 21074 1 . ALA 16 16 21074 1 . LYS 17 17 21074 1 . TRP 18 18 21074 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 21074 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 21074 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 21074 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 21074 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 21074 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM potassium phosphate buffer pH6.1, 100mM NaCl,90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 B3MP 'natural abundance' . . 1 $entity . protein 5.7 . . mM . . . . 21074 1 2 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 21074 1 3 'potassium phosphate' 'natural abundannce' . . . . . buffer 50 . . mM . . . . 21074 1 4 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 21074 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 21074 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 21074 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 21074 _Sample_condition_list.ID 1 _Sample_condition_list.Details '25 degrees Celcius' 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' 100 . mM 21074 1 pH 6.1 . pH 21074 1 pressure 1 . atm 21074 1 temperature 298 . K 21074 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 21074 _Sample_condition_list.ID 2 _Sample_condition_list.Details '15 degrees C' 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' 100 . mM 21074 2 pH 6.1 . pH 21074 2 pressure 1 . atm 21074 2 temperature 288 . K 21074 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 21074 _Sample_condition_list.ID 3 _Sample_condition_list.Details '20 degrees C' 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' 100 . mM 21074 3 pH 6.1 . pH 21074 3 pressure 1 . atm 21074 3 temperature 293 . K 21074 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 21074 _Sample_condition_list.ID 4 _Sample_condition_list.Details '30 degrees C' 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' 100 . mM 21074 4 pH 6.1 . pH 21074 4 pressure 1 . atm 21074 4 temperature 303 . K 21074 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 21074 _Sample_condition_list.ID 5 _Sample_condition_list.Details '35 degrees C' 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' 100 . mM 21074 5 pH 6.1 . pH 21074 5 pressure 1 . atm 21074 5 temperature 308 . K 21074 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 21074 _Sample_condition_list.ID 6 _Sample_condition_list.Details '40 degrees C' 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' 100 . mM 21074 6 pH 6.1 . pH 21074 6 pressure 1 . atm 21074 6 temperature 313 . K 21074 6 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 21074 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 21074 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21074 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 21074 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 21074 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21074 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 21074 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 21074 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 21074 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 21074 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model Inova _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 21074 _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 Agilent Inova . 600 . . . 21074 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 21074 _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 NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 2 'High resolution 1D 1H' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 5 '1H 1D' no . . . . . . . . . . 1 $sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 6 '1H 1D' no . . . . . . . . . . 1 $sample isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 7 '1H 1D' no . . . . . . . . . . 1 $sample isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 8 '1H 1D' no . . . . . . . . . . 1 $sample isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 1 9 '1H 1D' no . . . . . . . . . . 1 $sample isotropic . . 6 $sample_conditions_6 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21074 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 21074 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 21074 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 21074 _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 NOESY' 1 $sample isotropic 21074 1 3 '2D 1H-1H TOCSY' 1 $sample isotropic 21074 1 4 '2D DQF-COSY' 1 $sample isotropic 21074 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 HIS HA H 1 4.181 0.01 . 1 . 158 . . 722 HIS HA . 21074 1 2 . 1 1 1 1 HIS HB2 H 1 3.203 0.001 . 2 . 159 . . 722 HIS HB2 . 21074 1 3 . 1 1 1 1 HIS HB3 H 1 3.165 0.01 . 2 . 160 . . 722 HIS HB3 . 21074 1 4 . 1 1 1 1 HIS HD1 H 1 7.124 0.003 . 1 . 157 . . 722 HIS HD1 . 21074 1 5 . 1 1 1 1 HIS HE2 H 1 7.999 0.01 . 1 . 156 . . 722 HIS HE2 . 21074 1 6 . 1 1 2 2 ASP HA H 1 4.679 0.01 . 1 . 40 . . 723 ASP HA . 21074 1 7 . 1 1 2 2 ASP HB2 H 1 2.707 0.01 . 2 . 41 . . 723 ASP HB2 . 21074 1 8 . 1 1 2 2 ASP HB3 H 1 2.635 0.01 . 2 . 42 . . 723 ASP HB3 . 21074 1 9 . 1 1 3 3 ARG H H 1 8.718 0.003 . 1 . 32 . . 724 ARG H . 21074 1 10 . 1 1 3 3 ARG HA H 1 4.290 0.004 . 1 . 31 . . 724 ARG HA . 21074 1 11 . 1 1 3 3 ARG HB2 H 1 1.786 0.001 . 2 . 72 . . 724 ARG HB2 . 21074 1 12 . 1 1 3 3 ARG HB3 H 1 1.871 0.001 . 2 . 77 . . 724 ARG HB3 . 21074 1 13 . 1 1 3 3 ARG HD2 H 1 3.164 0.004 . 1 . 75 . . 724 ARG HD2 . 21074 1 14 . 1 1 3 3 ARG HD3 H 1 3.164 0.004 . 1 . 76 . . 724 ARG HD3 . 21074 1 15 . 1 1 3 3 ARG HE H 1 7.332 0.01 . 1 . 153 . . 724 ARG HE . 21074 1 16 . 1 1 3 3 ARG HG2 H 1 1.639 0.01 . 2 . 154 . . 724 ARG HG2 . 21074 1 17 . 1 1 3 3 ARG HG3 H 1 1.596 0.002 . 2 . 155 . . 724 ARG HG3 . 21074 1 18 . 1 1 4 4 LYS H H 1 8.460 0.003 . 1 . 30 . . 725 LYS H . 21074 1 19 . 1 1 4 4 LYS HA H 1 4.221 0.002 . 1 . 29 . . 725 LYS HA . 21074 1 20 . 1 1 4 4 LYS HB2 H 1 1.766 0.005 . 1 . 78 . . 725 LYS HB2 . 21074 1 21 . 1 1 4 4 LYS HB3 H 1 1.766 0.005 . 1 . 79 . . 725 LYS HB3 . 21074 1 22 . 1 1 4 4 LYS HD2 H 1 1.661 0.004 . 1 . 83 . . 725 LYS HD2 . 21074 1 23 . 1 1 4 4 LYS HD3 H 1 1.661 0.004 . 1 . 82 . . 725 LYS HD3 . 21074 1 24 . 1 1 4 4 LYS HE2 H 1 2.965 0.01 . 1 . 85 . . 725 LYS HE2 . 21074 1 25 . 1 1 4 4 LYS HE3 H 1 2.965 0.01 . 1 . 84 . . 725 LYS HE3 . 21074 1 26 . 1 1 4 4 LYS HG2 H 1 1.428 0.002 . 2 . 80 . . 725 LYS HG2 . 21074 1 27 . 1 1 4 4 LYS HG3 H 1 1.369 0.01 . 2 . 81 . . 725 LYS HG3 . 21074 1 28 . 1 1 5 5 GLU H H 1 8.414 0.001 . 1 . 28 . . 726 GLU H . 21074 1 29 . 1 1 5 5 GLU HA H 1 4.183 0.003 . 1 . 27 . . 726 GLU HA . 21074 1 30 . 1 1 5 5 GLU HB2 H 1 1.935 0.002 . 2 . 43 . . 726 GLU HB2 . 21074 1 31 . 1 1 5 5 GLU HB3 H 1 1.885 0.002 . 2 . 44 . . 726 GLU HB3 . 21074 1 32 . 1 1 5 5 GLU HG2 H 1 2.175 0.01 . 2 . 47 . . 726 GLU HG2 . 21074 1 33 . 1 1 5 5 GLU HG3 H 1 2.106 0.01 . 2 . 48 . . 726 GLU HG3 . 21074 1 34 . 1 1 6 6 PHE H H 1 8.168 0.002 . 1 . 6 . . 727 PHE H . 21074 1 35 . 1 1 6 6 PHE HA H 1 4.551 0.003 . 1 . 5 . . 727 PHE HA . 21074 1 36 . 1 1 6 6 PHE HB2 H 1 3.171 0.004 . 2 . 45 . . 727 PHE HB2 . 21074 1 37 . 1 1 6 6 PHE HB3 H 1 3.029 0.001 . 2 . 46 . . 727 PHE HB3 . 21074 1 38 . 1 1 6 6 PHE HD1 H 1 7.238 0.003 . 1 . 70 . . 727 PHE HD1 . 21074 1 39 . 1 1 6 6 PHE HD2 H 1 7.238 0.003 . 1 . 70 . . 727 PHE HD2 . 21074 1 40 . 1 1 7 7 ALA H H 1 8.171 0.005 . 1 . 8 . . 728 ALA H . 21074 1 41 . 1 1 7 7 ALA HA H 1 4.235 0.004 . 1 . 7 . . 728 ALA HA . 21074 1 42 . 1 1 7 7 ALA HB1 H 1 1.365 0.003 . 1 . 49 . . 728 ALA HB1 . 21074 1 43 . 1 1 7 7 ALA HB2 H 1 1.365 0.003 . 1 . 49 . . 728 ALA HB2 . 21074 1 44 . 1 1 7 7 ALA HB3 H 1 1.365 0.003 . 1 . 49 . . 728 ALA HB3 . 21074 1 45 . 1 1 8 8 LYS H H 1 8.078 0.002 . 1 . 10 . . 729 LYS H . 21074 1 46 . 1 1 8 8 LYS HA H 1 4.186 0.003 . 1 . 9 . . 729 LYS HA . 21074 1 47 . 1 1 8 8 LYS HB2 H 1 1.735 0.004 . 1 . 50 . . 729 LYS HB2 . 21074 1 48 . 1 1 8 8 LYS HB3 H 1 1.735 0.004 . 1 . 51 . . 729 LYS HB3 . 21074 1 49 . 1 1 8 8 LYS HD2 H 1 1.634 0.005 . 1 . 88 . . 729 LYS HD2 . 21074 1 50 . 1 1 8 8 LYS HD3 H 1 1.634 0.005 . 1 . 89 . . 729 LYS HD3 . 21074 1 51 . 1 1 8 8 LYS HE2 H 1 2.940 0.001 . 1 . 87 . . 729 LYS HE2 . 21074 1 52 . 1 1 8 8 LYS HE3 H 1 2.940 0.001 . 1 . 86 . . 729 LYS HE3 . 21074 1 53 . 1 1 8 8 LYS HG2 H 1 1.371 0.005 . 2 . 90 . . 729 LYS HG2 . 21074 1 54 . 1 1 8 8 LYS HG3 H 1 1.307 0.005 . 2 . 91 . . 729 LYS HG3 . 21074 1 55 . 1 1 9 9 PHE H H 1 8.117 0.002 . 1 . 4 . . 730 PHE H . 21074 1 56 . 1 1 9 9 PHE HA H 1 4.532 0.002 . 1 . 3 . . 730 PHE HA . 21074 1 57 . 1 1 9 9 PHE HB2 H 1 3.157 0.005 . 2 . 52 . . 730 PHE HB2 . 21074 1 58 . 1 1 9 9 PHE HB3 H 1 3.086 0.001 . 2 . 53 . . 730 PHE HB3 . 21074 1 59 . 1 1 9 9 PHE HD1 H 1 7.246 0.005 . 1 . 71 . . 730 PHE HD1 . 21074 1 60 . 1 1 9 9 PHE HD2 H 1 7.246 0.005 . 1 . 71 . . 730 PHE HD2 . 21074 1 61 . 1 1 10 10 GLU H H 1 8.290 0.003 . 1 . 24 . . 731 GLU H . 21074 1 62 . 1 1 10 10 GLU HA H 1 4.116 0.004 . 1 . 23 . . 731 GLU HA . 21074 1 63 . 1 1 10 10 GLU HB2 H 1 2.010 0.001 . 2 . 54 . . 731 GLU HB2 . 21074 1 64 . 1 1 10 10 GLU HB3 H 1 1.950 0.002 . 2 . 55 . . 731 GLU HB3 . 21074 1 65 . 1 1 10 10 GLU HG2 H 1 2.208 0.003 . 1 . 57 . . 731 GLU HG2 . 21074 1 66 . 1 1 10 10 GLU HG3 H 1 2.208 0.003 . 1 . 56 . . 731 GLU HG3 . 21074 1 67 . 1 1 11 11 GLU H H 1 8.270 0.002 . 1 . 22 . . 732 GLU H . 21074 1 68 . 1 1 11 11 GLU HA H 1 4.121 0.003 . 1 . 21 . . 732 GLU HA . 21074 1 69 . 1 1 11 11 GLU HB2 H 1 2.049 0.002 . 1 . 58 . . 732 GLU HB2 . 21074 1 70 . 1 1 11 11 GLU HB3 H 1 2.049 0.002 . 1 . 59 . . 732 GLU HB3 . 21074 1 71 . 1 1 11 11 GLU HG2 H 1 2.321 0.004 . 2 . 60 . . 732 GLU HG2 . 21074 1 72 . 1 1 11 11 GLU HG3 H 1 2.252 0.001 . 2 . 61 . . 732 GLU HG3 . 21074 1 73 . 1 1 12 12 GLU H H 1 8.313 0.002 . 1 . 26 . . 733 GLU H . 21074 1 74 . 1 1 12 12 GLU HA H 1 4.095 0.004 . 1 . 25 . . 733 GLU HA . 21074 1 75 . 1 1 12 12 GLU HB2 H 1 2.034 0.003 . 1 . 63 . . 733 GLU HB2 . 21074 1 76 . 1 1 12 12 GLU HB3 H 1 2.035 0.002 . 1 . 62 . . 733 GLU HB3 . 21074 1 77 . 1 1 12 12 GLU HG2 H 1 2.258 0.003 . 2 . 64 . . 733 GLU HG2 . 21074 1 78 . 1 1 12 12 GLU HG3 H 1 2.322 0.005 . 2 . 65 . . 733 GLU HG3 . 21074 1 79 . 1 1 13 13 ARG H H 1 8.136 0.002 . 1 . 20 . . 734 ARG H . 21074 1 80 . 1 1 13 13 ARG HA H 1 4.121 0.004 . 1 . 19 . . 734 ARG HA . 21074 1 81 . 1 1 13 13 ARG HB2 H 1 1.798 0.002 . 2 . 92 . . 734 ARG HB2 . 21074 1 82 . 1 1 13 13 ARG HB3 H 1 1.751 0.003 . 2 . 93 . . 734 ARG HB3 . 21074 1 83 . 1 1 13 13 ARG HD2 H 1 3.115 0.002 . 1 . 97 . . 734 ARG HD2 . 21074 1 84 . 1 1 13 13 ARG HD3 H 1 3.115 0.002 . 1 . 96 . . 734 ARG HD3 . 21074 1 85 . 1 1 13 13 ARG HE H 1 7.340 0.01 . 1 . 152 . . 734 ARG HE . 21074 1 86 . 1 1 13 13 ARG HG2 H 1 1.614 0.003 . 2 . 94 . . 734 ARG HG2 . 21074 1 87 . 1 1 13 13 ARG HG3 H 1 1.555 0.005 . 2 . 95 . . 734 ARG HG3 . 21074 1 88 . 1 1 14 14 ALA H H 1 8.026 0.001 . 1 . 12 . . 735 ALA H . 21074 1 89 . 1 1 14 14 ALA HA H 1 4.201 0.003 . 1 . 11 . . 735 ALA HA . 21074 1 90 . 1 1 14 14 ALA HB1 H 1 1.433 0.002 . 1 . 66 . . 735 ALA HB1 . 21074 1 91 . 1 1 14 14 ALA HB2 H 1 1.433 0.002 . 1 . 66 . . 735 ALA HB2 . 21074 1 92 . 1 1 14 14 ALA HB3 H 1 1.433 0.002 . 1 . 66 . . 735 ALA HB3 . 21074 1 93 . 1 1 15 15 ARG H H 1 7.942 0.002 . 1 . 16 . . 736 ARG H . 21074 1 94 . 1 1 15 15 ARG HA H 1 4.096 0.005 . 1 . 15 . . 736 ARG HA . 21074 1 95 . 1 1 15 15 ARG HB2 H 1 1.813 0.003 . 2 . 98 . . 736 ARG HB2 . 21074 1 96 . 1 1 15 15 ARG HB3 H 1 1.766 0.005 . 2 . 99 . . 736 ARG HB3 . 21074 1 97 . 1 1 15 15 ARG HD2 H 1 3.147 0.003 . 1 . 73 . . 736 ARG HD2 . 21074 1 98 . 1 1 15 15 ARG HD3 H 1 3.147 0.003 . 1 . 74 . . 736 ARG HD3 . 21074 1 99 . 1 1 15 15 ARG HG2 H 1 1.649 0.002 . 2 . 100 . . 736 ARG HG2 . 21074 1 100 . 1 1 15 15 ARG HG3 H 1 1.572 0.002 . 2 . 101 . . 736 ARG HG3 . 21074 1 101 . 1 1 16 16 ALA H H 1 7.963 0.003 . 1 . 18 . . 737 ALA H . 21074 1 102 . 1 1 16 16 ALA HA H 1 4.184 0.003 . 1 . 17 . . 737 ALA HA . 21074 1 103 . 1 1 16 16 ALA HB1 H 1 1.319 0.002 . 1 . 39 . . 737 ALA HB1 . 21074 1 104 . 1 1 16 16 ALA HB2 H 1 1.319 0.002 . 1 . 39 . . 737 ALA HB2 . 21074 1 105 . 1 1 16 16 ALA HB3 H 1 1.319 0.002 . 1 . 39 . . 737 ALA HB3 . 21074 1 106 . 1 1 17 17 LYS H H 1 7.960 0.003 . 1 . 14 . . 738 LYS H . 21074 1 107 . 1 1 17 17 LYS HA H 1 4.137 0.001 . 1 . 13 . . 738 LYS HA . 21074 1 108 . 1 1 17 17 LYS HB2 H 1 1.621 0.005 . 1 . 37 . . 738 LYS HB2 . 21074 1 109 . 1 1 17 17 LYS HB3 H 1 1.621 0.005 . 1 . 38 . . 738 LYS HB3 . 21074 1 110 . 1 1 17 17 LYS HD2 H 1 1.537 0.003 . 1 . 105 . . 738 LYS HD2 . 21074 1 111 . 1 1 17 17 LYS HD3 H 1 1.537 0.003 . 1 . 102 . . 738 LYS HD3 . 21074 1 112 . 1 1 17 17 LYS HE2 H 1 2.857 0.01 . 1 . 104 . . 738 LYS HE2 . 21074 1 113 . 1 1 17 17 LYS HE3 H 1 2.857 0.01 . 1 . 103 . . 738 LYS HE3 . 21074 1 114 . 1 1 17 17 LYS HG2 H 1 1.237 0.005 . 2 . 106 . . 738 LYS HG2 . 21074 1 115 . 1 1 17 17 LYS HG3 H 1 1.164 0.004 . 2 . 107 . . 738 LYS HG3 . 21074 1 116 . 1 1 18 18 TRP H H 1 7.872 0.003 . 1 . 2 . . 739 TRP H . 21074 1 117 . 1 1 18 18 TRP HA H 1 4.680 0.001 . 1 . 1 . . 739 TRP HA . 21074 1 118 . 1 1 18 18 TRP HB2 H 1 3.346 0.002 . 2 . 35 . . 739 TRP HB2 . 21074 1 119 . 1 1 18 18 TRP HB3 H 1 3.232 0.002 . 2 . 36 . . 739 TRP HB3 . 21074 1 120 . 1 1 18 18 TRP HD1 H 1 7.249 0.003 . 1 . 33 . . 739 TRP HD1 . 21074 1 121 . 1 1 18 18 TRP HE1 H 1 10.158 0.002 . 1 . 34 . . 739 TRP HE1 . 21074 1 122 . 1 1 18 18 TRP HE3 H 1 7.672 0.002 . 1 . 67 . . 739 TRP HE3 . 21074 1 123 . 1 1 18 18 TRP HH2 H 1 7.239 0.001 . 1 . 69 . . 739 TRP HH2 . 21074 1 124 . 1 1 18 18 TRP HZ2 H 1 7.488 0.005 . 1 . 68 . . 739 TRP HZ2 . 21074 1 stop_ save_