data_27306 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27306 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for FASP peptide of mPER2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-07 _Entry.Accession_date 2017-11-07 _Entry.Last_release_date 2017-11-08 _Entry.Original_release_date 2017-11-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Carrie Partch . L. . . 27306 2 Sabrina Hunt . R. . . 27306 3 Rajesh Narasimamurthy . . . . 27306 4 Yining Lu . . . . 27306 5 Jean-Michel Fustin . . . . 27306 6 Hitoshi Okamura . . . . 27306 7 'Jae Kyoung' Kim . . . . 27306 8 Daniel Forger . B. . . 27306 9 David Virshup . M. . . 27306 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of California Santa Cruz' . 27306 2 . 'Duke-NUS Medical School' . 27306 3 . 'University of Michigan Ann Arbor' . 27306 4 . 'Kyoto University' . 27306 5 . 'Korea Advanced Institute of Science and Technology' . 27306 6 . 'Duke University Medical Center' . 27306 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27306 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 27306 '15N chemical shifts' 31 27306 '1H chemical shifts' 31 27306 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 . . 2018-06-22 2017-11-07 update BMRB 'update entry citation' 27306 1 . . 2018-06-01 2017-11-07 original author 'original release' 27306 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27306 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1721076115 _Citation.PubMed_ID 29784789 _Citation.Full_citation . _Citation.Title ; CK1delta/epsilon protein kinase primes the PER2 circadian phosphoswitch. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 115 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 5986 _Citation.Page_last 5991 _Citation.Year 2018 _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 Rajesh Narasimamurthy R. . . . 27306 1 2 Sabrina Hunt S. R. . . 27306 1 3 Yining Lu Y. . . . 27306 1 4 Jean-Michel Fustin J. M. . . 27306 1 5 Hitoshi Okamura H. . . . 27306 1 6 Carrie Partch C. L. . . 27306 1 7 Daniel Forger D. B. . . 27306 1 8 'Jae Kyoung' Kim J. K. . . 27306 1 9 David Virshup D. M. . . 27306 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27306 _Assembly.ID 1 _Assembly.Name 'mPER2 FASP' _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 'mPER2 FASP' 1 $PER2_FASP A . yes native no no . . . 27306 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PER2_FASP _Entity.Sf_category entity _Entity.Sf_framecode PER2_FASP _Entity.Entry_ID 27306 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PER2_FASP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMDPEFWRKKKTEVSAHLS SLTLPGKAESVVSLTSQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-12 represent non-native sequence. Residues 13-37 map to mPER2 residues 642-666. ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . GLY . 27306 1 2 . ALA . 27306 1 3 . MET . 27306 1 4 . ASP . 27306 1 5 . PRO . 27306 1 6 . GLU . 27306 1 7 . PHE . 27306 1 8 . TRP . 27306 1 9 . ARG . 27306 1 10 . LYS . 27306 1 11 . LYS . 27306 1 12 . LYS . 27306 1 13 . THR . 27306 1 14 . GLU . 27306 1 15 . VAL . 27306 1 16 . SER . 27306 1 17 . ALA . 27306 1 18 . HIS . 27306 1 19 . LEU . 27306 1 20 . SER . 27306 1 21 . SER . 27306 1 22 . LEU . 27306 1 23 . THR . 27306 1 24 . LEU . 27306 1 25 . PRO . 27306 1 26 . GLY . 27306 1 27 . LYS . 27306 1 28 . ALA . 27306 1 29 . GLU . 27306 1 30 . SER . 27306 1 31 . VAL . 27306 1 32 . VAL . 27306 1 33 . SER . 27306 1 34 . LEU . 27306 1 35 . THR . 27306 1 36 . SER . 27306 1 37 . GLN . 27306 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 27306 1 . ALA 2 2 27306 1 . MET 3 3 27306 1 . ASP 4 4 27306 1 . PRO 5 5 27306 1 . GLU 6 6 27306 1 . PHE 7 7 27306 1 . TRP 8 8 27306 1 . ARG 9 9 27306 1 . LYS 10 10 27306 1 . LYS 11 11 27306 1 . LYS 12 12 27306 1 . THR 13 13 27306 1 . GLU 14 14 27306 1 . VAL 15 15 27306 1 . SER 16 16 27306 1 . ALA 17 17 27306 1 . HIS 18 18 27306 1 . LEU 19 19 27306 1 . SER 20 20 27306 1 . SER 21 21 27306 1 . LEU 22 22 27306 1 . THR 23 23 27306 1 . LEU 24 24 27306 1 . PRO 25 25 27306 1 . GLY 26 26 27306 1 . LYS 27 27 27306 1 . ALA 28 28 27306 1 . GLU 29 29 27306 1 . SER 30 30 27306 1 . VAL 31 31 27306 1 . VAL 32 32 27306 1 . SER 33 33 27306 1 . LEU 34 34 27306 1 . THR 35 35 27306 1 . SER 36 36 27306 1 . GLN 37 37 27306 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 27306 _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 $PER2_FASP . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27306 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 27306 _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 $PER2_FASP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET22b . . . 27306 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27306 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PER2 FASP' '[U-13C; U-15N]' . . 1 $PER2_FASP . . 0.4 . . mM . . . . 27306 1 2 MOPS 'natural abundance' . . . . . . 25 . . mM . . . . 27306 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27306 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27306 1 5 'Pierce protease inhibitor tablet' 'natural abundance' . . . . . . 1 . . tablet/50mL . . . . 27306 1 6 D2O [U-2H] . . . . . . 10 . . % . . . . 27306 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 27306 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 27306 1 pressure 1 . atm 27306 1 temperature 273 . K 27306 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27306 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27306 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27306 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27306 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27306 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27306 2 stop_ save_ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 27306 _Software.ID 3 _Software.Type . _Software.Name CcpNMR_Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27306 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27306 3 'data analysis' 27306 3 'peak picking' 27306 3 stop_ save_ save_hmsIST _Software.Sf_category software _Software.Sf_framecode hmsIST _Software.Entry_ID 27306 _Software.ID 4 _Software.Type . _Software.Name hmsIST _Software.Version . _Software.DOI . _Software.Details 'reconstruction of data acquired using non-uniform sampling' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hyberts, Takeuchi, Wagner' . . 27306 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data reconstruction' 27306 4 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 27306 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _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 27306 _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 Varian INOVA . 600 . . . 27306 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 27306 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27306 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27306 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27306 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27306 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27306 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 27306 _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 C 13 water protons . . . . ppm 4.7 internal indirect 0.251 . . . . . 27306 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 27306 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101 . . . . . 27306 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 27306 _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-15N HSQC' . . . 27306 1 2 '3D CBCA(CO)NH' . . . 27306 1 3 '3D HNCO' . . . 27306 1 4 '3D HNCACB' . . . 27306 1 5 '3D HN(CA)CO' . . . 27306 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.Ambiguity_set_ID _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 2 2 ALA C C 13 177.692 0.000 . . . . . . . 2 A C . 27306 1 2 . 1 1 2 2 ALA CA C 13 52.817 0.000 . . . . . . . 2 A CA . 27306 1 3 . 1 1 2 2 ALA CB C 13 19.301 0.000 . . . . . . . 2 A CB . 27306 1 4 . 1 1 3 3 MET H H 1 8.383 0.001 . . . . . . . 3 M HN . 27306 1 5 . 1 1 3 3 MET C C 13 175.612 0.010 . . . . . . . 3 M C . 27306 1 6 . 1 1 3 3 MET CA C 13 55.014 0.000 . . . . . . . 3 M CA . 27306 1 7 . 1 1 3 3 MET CB C 13 32.576 0.000 . . . . . . . 3 M CB . 27306 1 8 . 1 1 3 3 MET N N 15 118.675 0.046 . . . . . . . 3 M N . 27306 1 9 . 1 1 4 4 ASP H H 1 8.161 0.002 . . . . . . . 4 D HN . 27306 1 10 . 1 1 4 4 ASP C C 13 174.918 0.000 . . . . . . . 4 D C . 27306 1 11 . 1 1 4 4 ASP CA C 13 52.436 0.000 . . . . . . . 4 D CA . 27306 1 12 . 1 1 4 4 ASP CB C 13 41.265 0.000 . . . . . . . 4 D CB . 27306 1 13 . 1 1 4 4 ASP N N 15 123.494 0.013 . . . . . . . 4 D N . 27306 1 14 . 1 1 5 5 PRO C C 13 177.903 0.000 . . . . . . . 5 P C . 27306 1 15 . 1 1 5 5 PRO CA C 13 64.269 0.000 . . . . . . . 5 P CA . 27306 1 16 . 1 1 5 5 PRO CB C 13 32.208 0.000 . . . . . . . 5 P CB . 27306 1 17 . 1 1 6 6 GLU H H 1 8.487 0.002 . . . . . . . 6 E HN . 27306 1 18 . 1 1 6 6 GLU C C 13 177.471 0.014 . . . . . . . 6 E C . 27306 1 19 . 1 1 6 6 GLU CA C 13 57.218 0.031 . . . . . . . 6 E CA . 27306 1 20 . 1 1 6 6 GLU CB C 13 29.300 0.000 . . . . . . . 6 E CB . 27306 1 21 . 1 1 6 6 GLU N N 15 118.350 0.010 . . . . . . . 6 E N . 27306 1 22 . 1 1 7 7 PHE H H 1 7.899 0.002 . . . . . . . 7 F HN . 27306 1 23 . 1 1 7 7 PHE C C 13 176.533 0.005 . . . . . . . 7 F C . 27306 1 24 . 1 1 7 7 PHE CA C 13 59.906 0.000 . . . . . . . 7 F CA . 27306 1 25 . 1 1 7 7 PHE CB C 13 39.193 0.031 . . . . . . . 7 F CB . 27306 1 26 . 1 1 7 7 PHE N N 15 119.935 0.050 . . . . . . . 7 F N . 27306 1 27 . 1 1 8 8 TRP H H 1 7.519 0.003 . . . . . . . 8 W HN . 27306 1 28 . 1 1 8 8 TRP C C 13 176.821 0.005 . . . . . . . 8 W C . 27306 1 29 . 1 1 8 8 TRP CA C 13 57.774 0.016 . . . . . . . 8 W CA . 27306 1 30 . 1 1 8 8 TRP CB C 13 29.168 0.000 . . . . . . . 8 W CB . 27306 1 31 . 1 1 8 8 TRP N N 15 118.393 0.050 . . . . . . . 8 W N . 27306 1 32 . 1 1 9 9 ARG H H 1 7.561 0.001 . . . . . . . 9 R HN . 27306 1 33 . 1 1 9 9 ARG C C 13 176.802 0.015 . . . . . . . 9 R C . 27306 1 34 . 1 1 9 9 ARG CA C 13 57.338 0.056 . . . . . . . 9 R CA . 27306 1 35 . 1 1 9 9 ARG CB C 13 30.512 0.031 . . . . . . . 9 R CB . 27306 1 36 . 1 1 9 9 ARG N N 15 120.575 0.047 . . . . . . . 9 R N . 27306 1 37 . 1 1 10 10 LYS H H 1 7.811 0.001 . . . . . . . 10 K HN . 27306 1 38 . 1 1 10 10 LYS C C 13 176.794 0.005 . . . . . . . 10 K C . 27306 1 39 . 1 1 10 10 LYS CA C 13 56.997 0.000 . . . . . . . 10 K CA . 27306 1 40 . 1 1 10 10 LYS CB C 13 32.870 0.000 . . . . . . . 10 K CB . 27306 1 41 . 1 1 10 10 LYS N N 15 120.318 0.047 . . . . . . . 10 K N . 27306 1 42 . 1 1 11 11 LYS H H 1 7.984 0.002 . . . . . . . 11 K HN . 27306 1 43 . 1 1 11 11 LYS C C 13 176.747 0.000 . . . . . . . 11 K C . 27306 1 44 . 1 1 11 11 LYS CA C 13 56.601 0.000 . . . . . . . 11 K CA . 27306 1 45 . 1 1 11 11 LYS CB C 13 32.870 0.000 . . . . . . . 11 K CB . 27306 1 46 . 1 1 11 11 LYS N N 15 121.487 0.050 . . . . . . . 11 K N . 27306 1 47 . 1 1 12 12 LYS H H 1 8.204 0.002 . . . . . . . 12 K HN . 27306 1 48 . 1 1 12 12 LYS C C 13 176.840 0.000 . . . . . . . 12 K C . 27306 1 49 . 1 1 12 12 LYS CA C 13 56.833 0.000 . . . . . . . 12 K CA . 27306 1 50 . 1 1 12 12 LYS CB C 13 32.897 0.000 . . . . . . . 12 K CB . 27306 1 51 . 1 1 12 12 LYS N N 15 122.130 0.044 . . . . . . . 12 K N . 27306 1 52 . 1 1 13 13 THR H H 1 8.039 0.000 . . . . . . . 13 T HN . 27306 1 53 . 1 1 13 13 THR C C 13 174.516 0.000 . . . . . . . 13 T C . 27306 1 54 . 1 1 13 13 THR CA C 13 62.222 0.000 . . . . . . . 13 T CA . 27306 1 55 . 1 1 13 13 THR CB C 13 69.783 0.000 . . . . . . . 13 T CB . 27306 1 56 . 1 1 13 13 THR N N 15 114.901 0.000 . . . . . . . 13 T N . 27306 1 57 . 1 1 14 14 GLU H H 1 8.323 0.002 . . . . . . . 14 E HN . 27306 1 58 . 1 1 14 14 GLU C C 13 176.536 0.010 . . . . . . . 14 E C . 27306 1 59 . 1 1 14 14 GLU CA C 13 56.693 0.037 . . . . . . . 14 E CA . 27306 1 60 . 1 1 14 14 GLU CB C 13 30.535 0.030 . . . . . . . 14 E CB . 27306 1 61 . 1 1 14 14 GLU N N 15 123.673 0.044 . . . . . . . 14 E N . 27306 1 62 . 1 1 15 15 VAL H H 1 8.141 0.002 . . . . . . . 15 V HN . 27306 1 63 . 1 1 15 15 VAL C C 13 176.295 0.000 . . . . . . . 15 V C . 27306 1 64 . 1 1 15 15 VAL CA C 13 62.559 0.013 . . . . . . . 15 V CA . 27306 1 65 . 1 1 15 15 VAL CB C 13 32.779 0.024 . . . . . . . 15 V CB . 27306 1 66 . 1 1 15 15 VAL N N 15 120.840 0.052 . . . . . . . 15 V N . 27306 1 67 . 1 1 16 16 SER H H 1 8.265 0.002 . . . . . . . 16 S HN . 27306 1 68 . 1 1 16 16 SER C C 13 174.574 0.000 . . . . . . . 16 S C . 27306 1 69 . 1 1 16 16 SER CA C 13 58.447 0.007 . . . . . . . 16 S CA . 27306 1 70 . 1 1 16 16 SER CB C 13 63.737 0.000 . . . . . . . 16 S CB . 27306 1 71 . 1 1 16 16 SER N N 15 118.948 0.044 . . . . . . . 16 S N . 27306 1 72 . 1 1 17 17 ALA H H 1 8.380 0.000 . . . . . . . 17 A HN . 27306 1 73 . 1 1 17 17 ALA N N 15 120.157 0.000 . . . . . . . 17 A N . 27306 1 74 . 1 1 18 18 HIS CA C 13 56.799 0.000 . . . . . . . 18 H CA . 27306 1 75 . 1 1 18 18 HIS CB C 13 30.493 0.000 . . . . . . . 18 H CB . 27306 1 76 . 1 1 19 19 LEU H H 1 7.960 0.001 . . . . . . . 19 L HN . 27306 1 77 . 1 1 19 19 LEU C C 13 177.571 0.000 . . . . . . . 19 L C . 27306 1 78 . 1 1 19 19 LEU CA C 13 55.543 0.000 . . . . . . . 19 L CA . 27306 1 79 . 1 1 19 19 LEU CB C 13 42.256 0.000 . . . . . . . 19 L CB . 27306 1 80 . 1 1 19 19 LEU N N 15 122.830 0.040 . . . . . . . 19 L N . 27306 1 81 . 1 1 20 20 SER H H 1 8.236 0.002 . . . . . . . 20 S HN . 27306 1 82 . 1 1 20 20 SER N N 15 116.046 0.017 . . . . . . . 20 S N . 27306 1 83 . 1 1 21 21 SER C C 13 174.396 0.000 . . . . . . . 21 S C . 27306 1 84 . 1 1 21 21 SER CA C 13 58.518 0.000 . . . . . . . 21 S CA . 27306 1 85 . 1 1 21 21 SER CB C 13 63.674 0.000 . . . . . . . 21 S CB . 27306 1 86 . 1 1 22 22 LEU H H 1 8.056 0.001 . . . . . . . 22 L HN . 27306 1 87 . 1 1 22 22 LEU C C 13 177.303 0.005 . . . . . . . 22 L C . 27306 1 88 . 1 1 22 22 LEU CA C 13 55.543 0.000 . . . . . . . 22 L CA . 27306 1 89 . 1 1 22 22 LEU CB C 13 42.521 0.000 . . . . . . . 22 L CB . 27306 1 90 . 1 1 22 22 LEU N N 15 123.192 0.111 . . . . . . . 22 L N . 27306 1 91 . 1 1 23 23 THR H H 1 8.004 0.003 . . . . . . . 23 T HN . 27306 1 92 . 1 1 23 23 THR C C 13 174.061 0.005 . . . . . . . 23 T C . 27306 1 93 . 1 1 23 23 THR CA C 13 61.740 0.012 . . . . . . . 23 T CA . 27306 1 94 . 1 1 23 23 THR CB C 13 69.759 0.044 . . . . . . . 23 T CB . 27306 1 95 . 1 1 23 23 THR N N 15 114.965 0.111 . . . . . . . 23 T N . 27306 1 96 . 1 1 24 24 LEU H H 1 8.172 0.002 . . . . . . . 24 L HN . 27306 1 97 . 1 1 24 24 LEU C C 13 175.099 0.000 . . . . . . . 24 L C . 27306 1 98 . 1 1 24 24 LEU CA C 13 53.059 0.000 . . . . . . . 24 L CA . 27306 1 99 . 1 1 24 24 LEU CB C 13 41.890 0.000 . . . . . . . 24 L CB . 27306 1 100 . 1 1 24 24 LEU N N 15 126.234 0.050 . . . . . . . 24 L N . 27306 1 101 . 1 1 25 25 PRO C C 13 177.511 0.000 . . . . . . . 25 P C . 27306 1 102 . 1 1 25 25 PRO CA C 13 63.368 0.000 . . . . . . . 25 P CA . 27306 1 103 . 1 1 25 25 PRO CB C 13 31.997 0.000 . . . . . . . 25 P CB . 27306 1 104 . 1 1 26 26 GLY H H 1 8.380 0.002 . . . . . . . 26 G HN . 27306 1 105 . 1 1 26 26 GLY C C 13 174.041 0.009 . . . . . . . 26 G C . 27306 1 106 . 1 1 26 26 GLY CA C 13 45.239 0.012 . . . . . . . 26 G CA . 27306 1 107 . 1 1 26 26 GLY N N 15 109.143 0.052 . . . . . . . 26 G N . 27306 1 108 . 1 1 27 27 LYS H H 1 8.063 0.001 . . . . . . . 27 K HN . 27306 1 109 . 1 1 27 27 LYS C C 13 176.335 0.000 . . . . . . . 27 K C . 27306 1 110 . 1 1 27 27 LYS CA C 13 56.138 0.000 . . . . . . . 27 K CA . 27306 1 111 . 1 1 27 27 LYS CB C 13 33.266 0.000 . . . . . . . 27 K CB . 27306 1 112 . 1 1 27 27 LYS N N 15 120.845 0.053 . . . . . . . 27 K N . 27306 1 113 . 1 1 28 28 ALA H H 1 8.337 0.001 . . . . . . . 28 A HN . 27306 1 114 . 1 1 28 28 ALA C C 13 177.682 0.014 . . . . . . . 28 A C . 27306 1 115 . 1 1 28 28 ALA CA C 13 52.678 0.031 . . . . . . . 28 A CA . 27306 1 116 . 1 1 28 28 ALA CB C 13 19.362 0.031 . . . . . . . 28 A CB . 27306 1 117 . 1 1 28 28 ALA N N 15 125.591 0.050 . . . . . . . 28 A N . 27306 1 118 . 1 1 29 29 GLU H H 1 8.381 0.003 . . . . . . . 29 E HN . 27306 1 119 . 1 1 29 29 GLU C C 13 176.491 0.005 . . . . . . . 29 E C . 27306 1 120 . 1 1 29 29 GLU CA C 13 56.733 0.000 . . . . . . . 29 E CA . 27306 1 121 . 1 1 29 29 GLU CB C 13 30.424 0.000 . . . . . . . 29 E CB . 27306 1 122 . 1 1 29 29 GLU N N 15 120.200 0.052 . . . . . . . 29 E N . 27306 1 123 . 1 1 30 30 SER H H 1 8.254 0.002 . . . . . . . 30 S HN . 27306 1 124 . 1 1 30 30 SER C C 13 174.349 0.005 . . . . . . . 30 S C . 27306 1 125 . 1 1 30 30 SER CA C 13 58.297 0.031 . . . . . . . 30 S CA . 27306 1 126 . 1 1 30 30 SER CB C 13 63.762 0.031 . . . . . . . 30 S CB . 27306 1 127 . 1 1 30 30 SER N N 15 116.593 0.050 . . . . . . . 30 S N . 27306 1 128 . 1 1 31 31 VAL H H 1 8.101 0.002 . . . . . . . 31 V HN . 27306 1 129 . 1 1 31 31 VAL C C 13 176.171 0.005 . . . . . . . 31 V C . 27306 1 130 . 1 1 31 31 VAL CA C 13 62.484 0.000 . . . . . . . 31 V CA . 27306 1 131 . 1 1 31 31 VAL CB C 13 32.870 0.000 . . . . . . . 31 V CB . 27306 1 132 . 1 1 31 31 VAL N N 15 121.863 0.050 . . . . . . . 31 V N . 27306 1 133 . 1 1 32 32 VAL H H 1 8.140 0.002 . . . . . . . 32 V HN . 27306 1 134 . 1 1 32 32 VAL C C 13 176.007 0.009 . . . . . . . 32 V C . 27306 1 135 . 1 1 32 32 VAL CA C 13 62.442 0.041 . . . . . . . 32 V CA . 27306 1 136 . 1 1 32 32 VAL CB C 13 32.870 0.000 . . . . . . . 32 V CB . 27306 1 137 . 1 1 32 32 VAL N N 15 123.802 0.053 . . . . . . . 32 V N . 27306 1 138 . 1 1 33 33 SER H H 1 8.316 0.002 . . . . . . . 33 S HN . 27306 1 139 . 1 1 33 33 SER C C 13 174.449 0.005 . . . . . . . 33 S C . 27306 1 140 . 1 1 33 33 SER CA C 13 57.945 0.031 . . . . . . . 33 S CA . 27306 1 141 . 1 1 33 33 SER CB C 13 63.762 0.031 . . . . . . . 33 S CB . 27306 1 142 . 1 1 33 33 SER N N 15 119.556 0.051 . . . . . . . 33 S N . 27306 1 143 . 1 1 34 34 LEU H H 1 8.351 0.002 . . . . . . . 34 L HN . 27306 1 144 . 1 1 34 34 LEU C C 13 177.564 0.005 . . . . . . . 34 L C . 27306 1 145 . 1 1 34 34 LEU CA C 13 55.477 0.000 . . . . . . . 34 L CA . 27306 1 146 . 1 1 34 34 LEU CB C 13 42.631 0.031 . . . . . . . 34 L CB . 27306 1 147 . 1 1 34 34 LEU N N 15 124.820 0.050 . . . . . . . 34 L N . 27306 1 148 . 1 1 35 35 THR H H 1 8.069 0.003 . . . . . . . 35 T HN . 27306 1 149 . 1 1 35 35 THR C C 13 174.446 0.000 . . . . . . . 35 T C . 27306 1 150 . 1 1 35 35 THR CA C 13 61.674 0.017 . . . . . . . 35 T CA . 27306 1 151 . 1 1 35 35 THR CB C 13 69.907 0.020 . . . . . . . 35 T CB . 27306 1 152 . 1 1 35 35 THR N N 15 113.637 0.050 . . . . . . . 35 T N . 27306 1 153 . 1 1 36 36 SER H H 1 8.202 0.002 . . . . . . . 36 S HN . 27306 1 154 . 1 1 36 36 SER C C 13 173.475 0.005 . . . . . . . 36 S C . 27306 1 155 . 1 1 36 36 SER CA C 13 58.391 0.070 . . . . . . . 36 S CA . 27306 1 156 . 1 1 36 36 SER CB C 13 63.931 0.000 . . . . . . . 36 S CB . 27306 1 157 . 1 1 36 36 SER N N 15 118.269 0.047 . . . . . . . 36 S N . 27306 1 158 . 1 1 37 37 GLN H H 1 7.959 0.003 . . . . . . . 37 Q HN . 27306 1 159 . 1 1 37 37 GLN C C 13 170.477 0.000 . . . . . . . 37 Q C . 27306 1 160 . 1 1 37 37 GLN CA C 13 57.458 0.000 . . . . . . . 37 Q CA . 27306 1 161 . 1 1 37 37 GLN CB C 13 30.510 0.000 . . . . . . . 37 Q CB . 27306 1 162 . 1 1 37 37 GLN N N 15 126.885 0.050 . . . . . . . 37 Q N . 27306 1 stop_ save_