data_51827 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51827 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for FASP peptide of hPER2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-08 _Entry.Accession_date 2023-02-08 _Entry.Last_release_date 2023-02-08 _Entry.Original_release_date 2023-02-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 Jonathan Philpott . M. . 0000-0002-0793-0193 51827 2 Sabrina Hunt . R. . . 51827 3 Carrie Partch . L. . 0000-0002-4677-2861 51827 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' . 51827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 51827 '15N chemical shifts' 48 51827 '1H chemical shifts' 48 51827 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 . . 2023-05-24 2023-02-08 update BMRB 'update entry citation' 51827 1 . . 2023-02-13 2023-02-08 original author 'original release' 51827 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51827 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37207626 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; PERIOD phosphorylation leads to feedback inhibition of CK1 activity to control circadian period ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full 'Molecular cell' _Citation.Journal_volume 83 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4164 _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 1677 _Citation.Page_last 1692 _Citation.Year 2023 _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 Jonathan Philpott . M. . . 51827 1 2 Alfred Freeberg . M. . . 51827 1 3 Jiyoung Park . . . . 51827 1 4 Kwangiun Lee . . . . 51827 1 5 Clarisse Ricci . G. . . 51827 1 6 Sabrina Hunt . R. . . 51827 1 7 Rajesh Narasimamurthy . . . . 51827 1 8 David Segal . H. . . 51827 1 9 Rafael Robles . A. . . 51827 1 10 Yao Cai . . . . 51827 1 11 Sarvind Tripathi . . . . 51827 1 12 'J. Andrew' McCammon . . . . 51827 1 13 David Virshup . M. . . 51827 1 14 Joanna Chiu . C. . . 51827 1 15 Choogon Lee . . . . 51827 1 16 Carrie Partch . L. . . 51827 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Circadian Period' 51827 1 Degradation 51827 1 Dynamics 51827 1 'Feedback Inhibition' 51827 1 'Post-translational Modifications' 51827 1 Proteins 51827 1 Structure 51827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51827 _Assembly.ID 1 _Assembly.Name 'hPER2 FASP' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'hPER2 FASP' 1 $entity_1 . . yes native no no . . . 51827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51827 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GAMDPEFWRKKKTGVGTHLT SLALPGKAESVASLTSQCSY SSTIVHVGDKKPQPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-12 represent non-native sequence. Residues 13-55 correspond to hPER2 residues 645-687. ; _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 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . 51827 1 2 . ALA . 51827 1 3 . MET . 51827 1 4 . ASP . 51827 1 5 . PRO . 51827 1 6 . GLU . 51827 1 7 . PHE . 51827 1 8 . TRP . 51827 1 9 . ARG . 51827 1 10 . LYS . 51827 1 11 . LYS . 51827 1 12 . LYS . 51827 1 13 . THR . 51827 1 14 . GLY . 51827 1 15 . VAL . 51827 1 16 . GLY . 51827 1 17 . THR . 51827 1 18 . HIS . 51827 1 19 . LEU . 51827 1 20 . THR . 51827 1 21 . SER . 51827 1 22 . LEU . 51827 1 23 . ALA . 51827 1 24 . LEU . 51827 1 25 . PRO . 51827 1 26 . GLY . 51827 1 27 . LYS . 51827 1 28 . ALA . 51827 1 29 . GLU . 51827 1 30 . SER . 51827 1 31 . VAL . 51827 1 32 . ALA . 51827 1 33 . SER . 51827 1 34 . LEU . 51827 1 35 . THR . 51827 1 36 . SER . 51827 1 37 . GLN . 51827 1 38 . CYS . 51827 1 39 . SER . 51827 1 40 . TYR . 51827 1 41 . SER . 51827 1 42 . SER . 51827 1 43 . THR . 51827 1 44 . ILE . 51827 1 45 . VAL . 51827 1 46 . HIS . 51827 1 47 . VAL . 51827 1 48 . GLY . 51827 1 49 . ASP . 51827 1 50 . LYS . 51827 1 51 . LYS . 51827 1 52 . PRO . 51827 1 53 . GLN . 51827 1 54 . PRO . 51827 1 55 . GLU . 51827 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 51827 1 . ALA 2 2 51827 1 . MET 3 3 51827 1 . ASP 4 4 51827 1 . PRO 5 5 51827 1 . GLU 6 6 51827 1 . PHE 7 7 51827 1 . TRP 8 8 51827 1 . ARG 9 9 51827 1 . LYS 10 10 51827 1 . LYS 11 11 51827 1 . LYS 12 12 51827 1 . THR 13 13 51827 1 . GLY 14 14 51827 1 . VAL 15 15 51827 1 . GLY 16 16 51827 1 . THR 17 17 51827 1 . HIS 18 18 51827 1 . LEU 19 19 51827 1 . THR 20 20 51827 1 . SER 21 21 51827 1 . LEU 22 22 51827 1 . ALA 23 23 51827 1 . LEU 24 24 51827 1 . PRO 25 25 51827 1 . GLY 26 26 51827 1 . LYS 27 27 51827 1 . ALA 28 28 51827 1 . GLU 29 29 51827 1 . SER 30 30 51827 1 . VAL 31 31 51827 1 . ALA 32 32 51827 1 . SER 33 33 51827 1 . LEU 34 34 51827 1 . THR 35 35 51827 1 . SER 36 36 51827 1 . GLN 37 37 51827 1 . CYS 38 38 51827 1 . SER 39 39 51827 1 . TYR 40 40 51827 1 . SER 41 41 51827 1 . SER 42 42 51827 1 . THR 43 43 51827 1 . ILE 44 44 51827 1 . VAL 45 45 51827 1 . HIS 46 46 51827 1 . VAL 47 47 51827 1 . GLY 48 48 51827 1 . ASP 49 49 51827 1 . LYS 50 50 51827 1 . LYS 51 51 51827 1 . PRO 52 52 51827 1 . GLN 53 53 51827 1 . PRO 54 54 51827 1 . GLU 55 55 51827 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51827 _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_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51827 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51827 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET22b . . . 51827 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51827 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'hPER2 FASP' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51827 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 51827 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51827 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51827 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51827 1 6 'Pierce protease inhibitor tablet' 'natural abundance' . . . . . . 1 . . tablet/50mL . . . . 51827 1 7 ATP 'natural abundance' . . . . . . 2.5 . . mM . . . . 51827 1 8 D2O [U-2H] . . . . . . 10 . . % . . . . 51827 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 51827 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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 51827 1 pressure 1 . atm 51827 1 temperature 273 . K 51827 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51827 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51827 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51827 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51827 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51827 _Software.ID 3 _Software.Type . _Software.Name CcpNMR_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51827 3 'data analysis' . 51827 3 'peak picking' . 51827 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51827 _Software.ID 4 _Software.Type . _Software.Name hmsIST _Software.Version . _Software.DOI . _Software.Details 'Reconstruction of data acquired using non-uniform sampling' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data reconstruction' . 51827 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51827 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51827 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51827 1 2 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51827 1 3 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51827 1 4 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51827 1 5 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51827 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51827 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_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 . . . . . 51827 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51827 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101 . . . . . 51827 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51827 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chem_shift_list_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 $chem_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' . . . 51827 1 2 '3D CBCA(CO)NH' . . . 51827 1 3 '3D HNCO' . . . 51827 1 4 '3D HNCACB' . . . 51827 1 5 '3D HN(CA)CO' . . . 51827 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51827 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 13 177.6755924 0 . . . . . . . 2 ALA C . 51827 1 2 . 1 . 1 2 2 ALA CA C 13 52.86107611 . . . . . . . . 2 ALA CA . 51827 1 3 . 1 . 1 2 2 ALA CB C 13 19.42993095 . . . . . . . . 2 ALA CB . 51827 1 4 . 1 . 1 3 3 MET H H 1 8.384680415 0.0006078143488 . . . . . . . 3 MET H . 51827 1 5 . 1 . 1 3 3 MET C C 13 175.5992862 0.01848977203 . . . . . . . 3 MET C . 51827 1 6 . 1 . 1 3 3 MET CA C 13 55.07094913 0.01692082003 . . . . . . . 3 MET CA . 51827 1 7 . 1 . 1 3 3 MET CB C 13 32.81708082 0.007352483465 . . . . . . . 3 MET CB . 51827 1 8 . 1 . 1 3 3 MET N N 15 118.7144967 0.01810205377 . . . . . . . 3 MET N . 51827 1 9 . 1 . 1 4 4 ASP H H 1 8.16065497 0.000881974253 . . . . . . . 4 ASP H . 51827 1 10 . 1 . 1 4 4 ASP C C 13 174.9181434 . . . . . . . . 4 ASP C . 51827 1 11 . 1 . 1 4 4 ASP CA C 13 52.44305897 . . . . . . . . 4 ASP CA . 51827 1 12 . 1 . 1 4 4 ASP CB C 13 41.33873784 . . . . . . . . 4 ASP CB . 51827 1 13 . 1 . 1 4 4 ASP N N 15 123.4775394 0.0006366202879 . . . . . . . 4 ASP N . 51827 1 14 . 1 . 1 5 5 PRO C C 13 177.8502575 0 . . . . . . . 5 PRO C . 51827 1 15 . 1 . 1 5 5 PRO CA C 13 64.30774068 0 . . . . . . . 5 PRO CA . 51827 1 16 . 1 . 1 5 5 PRO CB C 13 32.22216255 . . . . . . . . 5 PRO CB . 51827 1 17 . 1 . 1 6 6 GLU H H 1 8.483059131 0.001790807998 . . . . . . . 6 GLU H . 51827 1 18 . 1 . 1 6 6 GLU C C 13 177.4296313 0.00819753058 . . . . . . . 6 GLU C . 51827 1 19 . 1 . 1 6 6 GLU CA C 13 57.17133953 0.00244826707 . . . . . . . 6 GLU CA . 51827 1 20 . 1 . 1 6 6 GLU CB C 13 29.29563077 0.01607779073 . . . . . . . 6 GLU CB . 51827 1 21 . 1 . 1 6 6 GLU N N 15 118.3288169 0.01952550126 . . . . . . . 6 GLU N . 51827 1 22 . 1 . 1 7 7 PHE H H 1 7.891333073 0.001334450075 . . . . . . . 7 PHE H . 51827 1 23 . 1 . 1 7 7 PHE C C 13 176.5271947 0.003051409105 . . . . . . . 7 PHE C . 51827 1 24 . 1 . 1 7 7 PHE CA C 13 59.89390699 0.03957364002 . . . . . . . 7 PHE CA . 51827 1 25 . 1 . 1 7 7 PHE CB C 13 39.11263071 0.01660607243 . . . . . . . 7 PHE CB . 51827 1 26 . 1 . 1 7 7 PHE N N 15 119.9900105 0.04424417196 . . . . . . . 7 PHE N . 51827 1 27 . 1 . 1 8 8 TRP H H 1 7.514502289 0.0005777389576 . . . . . . . 8 TRP H . 51827 1 28 . 1 . 1 8 8 TRP C C 13 176.8328587 0.003051408509 . . . . . . . 8 TRP C . 51827 1 29 . 1 . 1 8 8 TRP CA C 13 57.7658511 0.06824672733 . . . . . . . 8 TRP CA . 51827 1 30 . 1 . 1 8 8 TRP CB C 13 29.15050463 0.04886918403 . . . . . . . 8 TRP CB . 51827 1 31 . 1 . 1 8 8 TRP N N 15 118.4551603 0.02573705761 . . . . . . . 8 TRP N . 51827 1 32 . 1 . 1 9 9 ARG H H 1 7.555528438 0.001576267831 . . . . . . . 9 ARG H . 51827 1 33 . 1 . 1 9 9 ARG C C 13 176.7891924 0.003051409105 . . . . . . . 9 ARG C . 51827 1 34 . 1 . 1 9 9 ARG CA C 13 57.30184358 0.0742413024 . . . . . . . 9 ARG CA . 51827 1 35 . 1 . 1 9 9 ARG CB C 13 30.47892462 0.0005515726101 . . . . . . . 9 ARG CB . 51827 1 36 . 1 . 1 9 9 ARG N N 15 120.5205314 0.0009516752271 . . . . . . . 9 ARG N . 51827 1 37 . 1 . 1 10 10 LYS H H 1 7.81020344 0.001275720272 . . . . . . . 10 LYS H . 51827 1 38 . 1 . 1 10 10 LYS C C 13 176.7564427 0.003051408509 . . . . . . . 10 LYS C . 51827 1 39 . 1 . 1 10 10 LYS CA C 13 56.82806114 0.09432764554 . . . . . . . 10 LYS CA . 51827 1 40 . 1 . 1 10 10 LYS CB C 13 32.79311393 0.0797413618 . . . . . . . 10 LYS CB . 51827 1 41 . 1 . 1 10 10 LYS N N 15 120.1309071 0.01155047962 . . . . . . . 10 LYS N . 51827 1 42 . 1 . 1 11 11 LYS H H 1 7.930377187 0.0003924960925 . . . . . . . 11 LYS H . 51827 1 43 . 1 . 1 11 11 LYS C C 13 176.6393228 0.0102922418 . . . . . . . 11 LYS C . 51827 1 44 . 1 . 1 11 11 LYS CA C 13 56.56765368 0.04561768986 . . . . . . . 11 LYS CA . 51827 1 45 . 1 . 1 11 11 LYS CB C 13 33.00360598 0.005278880198 . . . . . . . 11 LYS CB . 51827 1 46 . 1 . 1 11 11 LYS N N 15 121.414883 0.01530396254 . . . . . . . 11 LYS N . 51827 1 47 . 1 . 1 12 12 LYS H H 1 8.217400641 0.000464218025 . . . . . . . 12 LYS H . 51827 1 48 . 1 . 1 12 12 LYS C C 13 176.6975445 0 . . . . . . . 12 LYS C . 51827 1 49 . 1 . 1 12 12 LYS CA C 13 56.51784943 0.004186563285 . . . . . . . 12 LYS CA . 51827 1 50 . 1 . 1 12 12 LYS CB C 13 32.93956394 0.05876316007 . . . . . . . 12 LYS CB . 51827 1 51 . 1 . 1 12 12 LYS N N 15 122.1889243 0.006663154083 . . . . . . . 12 LYS N . 51827 1 52 . 1 . 1 13 13 THR H H 1 8.045608377 0.001300276259 . . . . . . . 13 THR H . 51827 1 53 . 1 . 1 13 13 THR C C 13 174.954173 0.004638385999 . . . . . . . 13 THR C . 51827 1 54 . 1 . 1 13 13 THR CA C 13 61.86844287 0.02415062042 . . . . . . . 13 THR CA . 51827 1 55 . 1 . 1 13 13 THR CB C 13 69.99643081 0.03158887626 . . . . . . . 13 THR CB . 51827 1 56 . 1 . 1 13 13 THR N N 15 114.5945089 0.0358946865 . . . . . . . 13 THR N . 51827 1 57 . 1 . 1 14 14 GLY H H 1 8.344020714 0.0002390170335 . . . . . . . 14 GLY H . 51827 1 58 . 1 . 1 14 14 GLY C C 13 174.1463467 0.01079997742 . . . . . . . 14 GLY C . 51827 1 59 . 1 . 1 14 14 GLY CA C 13 45.38654429 0.0004514572737 . . . . . . . 14 GLY CA . 51827 1 60 . 1 . 1 14 14 GLY N N 15 111.001214 0.01900005597 . . . . . . . 14 GLY N . 51827 1 61 . 1 . 1 15 15 VAL H H 1 7.995027719 0.001040413712 . . . . . . . 15 VAL H . 51827 1 62 . 1 . 1 15 15 VAL C C 13 176.7444906 0.004638386391 . . . . . . . 15 VAL C . 51827 1 63 . 1 . 1 15 15 VAL CA C 13 62.43983529 0.002960431045 . . . . . . . 15 VAL CA . 51827 1 64 . 1 . 1 15 15 VAL CB C 13 32.68816733 0.083518097 . . . . . . . 15 VAL CB . 51827 1 65 . 1 . 1 15 15 VAL N N 15 118.9702036 0.02173199443 . . . . . . . 15 VAL N . 51827 1 66 . 1 . 1 16 16 GLY H H 1 8.483090757 0.0004626728303 . . . . . . . 16 GLY H . 51827 1 67 . 1 . 1 16 16 GLY C C 13 174.2693498 0.005146121695 . . . . . . . 16 GLY C . 51827 1 68 . 1 . 1 16 16 GLY CA C 13 45.3751429 0.01362321586 . . . . . . . 16 GLY CA . 51827 1 69 . 1 . 1 16 16 GLY N N 15 112.1749714 0.02240161238 . . . . . . . 16 GLY N . 51827 1 70 . 1 . 1 17 17 THR H H 1 7.962941296 0.001355749371 . . . . . . . 17 THR H . 51827 1 71 . 1 . 1 17 17 THR C C 13 174.3712378 . . . . . . . . 17 THR C . 51827 1 72 . 1 . 1 17 17 THR CA C 13 61.93828668 . . . . . . . . 17 THR CA . 51827 1 73 . 1 . 1 17 17 THR CB C 13 69.79838544 . . . . . . . . 17 THR CB . 51827 1 74 . 1 . 1 17 17 THR N N 15 113.4353846 0.04189798833 . . . . . . . 17 THR N . 51827 1 75 . 1 . 1 18 18 HIS C C 13 174.5906463 0 . . . . . . . 18 HIS C . 51827 1 76 . 1 . 1 19 19 LEU H H 1 8.202203416 0.005419356445 . . . . . . . 19 LEU H . 51827 1 77 . 1 . 1 19 19 LEU C C 13 177.4540678 0.004638387176 . . . . . . . 19 LEU C . 51827 1 78 . 1 . 1 19 19 LEU CA C 13 55.48347668 0.05304332168 . . . . . . . 19 LEU CA . 51827 1 79 . 1 . 1 19 19 LEU CB C 13 42.38777673 0.0363991798 . . . . . . . 19 LEU CB . 51827 1 80 . 1 . 1 19 19 LEU N N 15 123.4772988 0.0000013487 . . . . . . . 19 LEU N . 51827 1 81 . 1 . 1 20 20 THR H H 1 8.098969624 0.002562757248 . . . . . . . 20 THR H . 51827 1 82 . 1 . 1 20 20 THR C C 13 174.4840423 0.005146120988 . . . . . . . 20 THR C . 51827 1 83 . 1 . 1 20 20 THR CA C 13 61.94115386 0.01134348638 . . . . . . . 20 THR CA . 51827 1 84 . 1 . 1 20 20 THR CB C 13 69.82367999 0.04273621635 . . . . . . . 20 THR CB . 51827 1 85 . 1 . 1 20 20 THR N N 15 114.5962298 0.03134149069 . . . . . . . 20 THR N . 51827 1 86 . 1 . 1 21 21 SER H H 1 8.195300016 0.001880433372 . . . . . . . 21 SER H . 51827 1 87 . 1 . 1 21 21 SER C C 13 174.2511555 0.000001907 . . . . . . . 21 SER C . 51827 1 88 . 1 . 1 21 21 SER CA C 13 58.26700513 0.01053029807 . . . . . . . 21 SER CA . 51827 1 89 . 1 . 1 21 21 SER CB C 13 63.81538877 0.005861849196 . . . . . . . 21 SER CB . 51827 1 90 . 1 . 1 21 21 SER N N 15 117.6928567 0.0004398599867 . . . . . . . 21 SER N . 51827 1 91 . 1 . 1 22 22 LEU H H 1 8.121259009 0.002224938442 . . . . . . . 22 LEU H . 51827 1 92 . 1 . 1 22 22 LEU C C 13 176.6637177 0.000001907 . . . . . . . 22 LEU C . 51827 1 93 . 1 . 1 22 22 LEU CA C 13 55.13769863 0.02779160011 . . . . . . . 22 LEU CA . 51827 1 94 . 1 . 1 22 22 LEU CB C 13 42.53351651 0.009383238662 . . . . . . . 22 LEU CB . 51827 1 95 . 1 . 1 22 22 LEU N N 15 124.1098634 0.02865970079 . . . . . . . 22 LEU N . 51827 1 96 . 1 . 1 23 23 ALA H H 1 8.10494695 0.0007498237306 . . . . . . . 23 ALA H . 51827 1 97 . 1 . 1 23 23 ALA C C 13 177.0312423 0.0102922418 . . . . . . . 23 ALA C . 51827 1 98 . 1 . 1 23 23 ALA CA C 13 52.04722008 0.007862067176 . . . . . . . 23 ALA CA . 51827 1 99 . 1 . 1 23 23 ALA CB C 13 19.32888295 0.009960652807 . . . . . . . 23 ALA CB . 51827 1 100 . 1 . 1 23 23 ALA N N 15 124.7574502 0.01482998673 . . . . . . . 23 ALA N . 51827 1 101 . 1 . 1 24 24 LEU H H 1 8.078446066 0.0006597950847 . . . . . . . 24 LEU H . 51827 1 102 . 1 . 1 24 24 LEU C C 13 175.25548 . . . . . . . . 24 LEU C . 51827 1 103 . 1 . 1 24 24 LEU CA C 13 52.93980066 . . . . . . . . 24 LEU CA . 51827 1 104 . 1 . 1 24 24 LEU CB C 13 41.91188534 . . . . . . . . 24 LEU CB . 51827 1 105 . 1 . 1 24 24 LEU N N 15 122.9619521 0.003362589374 . . . . . . . 24 LEU N . 51827 1 106 . 1 . 1 25 25 PRO C C 13 177.5028319 0 . . . . . . . 25 PRO C . 51827 1 107 . 1 . 1 25 25 PRO CA C 13 63.42139303 . . . . . . . . 25 PRO CA . 51827 1 108 . 1 . 1 25 25 PRO CB C 13 31.98608176 . . . . . . . . 25 PRO CB . 51827 1 109 . 1 . 1 26 26 GLY H H 1 8.380784777 0.0002297168577 . . . . . . . 26 GLY H . 51827 1 110 . 1 . 1 26 26 GLY C C 13 174.0702398 0.02221060548 . . . . . . . 26 GLY C . 51827 1 111 . 1 . 1 26 26 GLY CA C 13 45.22447627 0.0230801551 . . . . . . . 26 GLY CA . 51827 1 112 . 1 . 1 26 26 GLY N N 15 109.201796 0.01867059682 . . . . . . . 26 GLY N . 51827 1 113 . 1 . 1 27 27 LYS H H 1 8.072829312 0.0004119087729 . . . . . . . 27 LYS H . 51827 1 114 . 1 . 1 27 27 LYS C C 13 176.4100249 0.001626124057 . . . . . . . 27 LYS C . 51827 1 115 . 1 . 1 27 27 LYS CA C 13 56.15537678 0.007762036579 . . . . . . . 27 LYS CA . 51827 1 116 . 1 . 1 27 27 LYS CB C 13 33.20314151 0.01927625408 . . . . . . . 27 LYS CB . 51827 1 117 . 1 . 1 27 27 LYS N N 15 120.8988943 0.01865345641 . . . . . . . 27 LYS N . 51827 1 118 . 1 . 1 28 28 ALA H H 1 8.34020753 0.0007869256675 . . . . . . . 28 ALA H . 51827 1 119 . 1 . 1 28 28 ALA C C 13 177.7745963 0.001626119582 . . . . . . . 28 ALA C . 51827 1 120 . 1 . 1 28 28 ALA CA C 13 52.70462952 0.008713267325 . . . . . . . 28 ALA CA . 51827 1 121 . 1 . 1 28 28 ALA CB C 13 19.30865083 0.04134171688 . . . . . . . 28 ALA CB . 51827 1 122 . 1 . 1 28 28 ALA N N 15 125.5196778 0.03770821701 . . . . . . . 28 ALA N . 51827 1 123 . 1 . 1 29 29 GLU H H 1 8.390379647 0.0001325669476 . . . . . . . 29 GLU H . 51827 1 124 . 1 . 1 29 29 GLU C C 13 176.5896681 0.005146120988 . . . . . . . 29 GLU C . 51827 1 125 . 1 . 1 29 29 GLU CA C 13 56.79586122 0.002732096079 . . . . . . . 29 GLU CA . 51827 1 126 . 1 . 1 29 29 GLU CB C 13 30.40041778 0.0790584147 . . . . . . . 29 GLU CB . 51827 1 127 . 1 . 1 29 29 GLU N N 15 120.1262484 0.02552465607 . . . . . . . 29 GLU N . 51827 1 128 . 1 . 1 30 30 SER H H 1 8.264227237 0.000631095375 . . . . . . . 30 SER H . 51827 1 129 . 1 . 1 30 30 SER C C 13 174.6428795 0.005146120988 . . . . . . . 30 SER C . 51827 1 130 . 1 . 1 30 30 SER CA C 13 58.30554145 0.02816267523 . . . . . . . 30 SER CA . 51827 1 131 . 1 . 1 30 30 SER CB C 13 63.80995103 0.0360861764 . . . . . . . 30 SER CB . 51827 1 132 . 1 . 1 30 30 SER N N 15 116.6552385 0.02505173874 . . . . . . . 30 SER N . 51827 1 133 . 1 . 1 31 31 VAL H H 1 8.086213062 0.001068338795 . . . . . . . 31 VAL H . 51827 1 134 . 1 . 1 31 31 VAL C C 13 176.1704362 0.00406663413 . . . . . . . 31 VAL C . 51827 1 135 . 1 . 1 31 31 VAL CA C 13 62.57487818 0.03865848249 . . . . . . . 31 VAL CA . 51827 1 136 . 1 . 1 31 31 VAL CB C 13 32.77838231 0.0219340381 . . . . . . . 31 VAL CB . 51827 1 137 . 1 . 1 31 31 VAL N N 15 121.5506895 0.004193665236 . . . . . . . 31 VAL N . 51827 1 138 . 1 . 1 32 32 ALA H H 1 8.274937594 0.000420238954 . . . . . . . 32 ALA H . 51827 1 139 . 1 . 1 32 32 ALA C C 13 177.8843379 0.01137172948 . . . . . . . 32 ALA C . 51827 1 140 . 1 . 1 32 32 ALA CA C 13 52.95740231 0.03950586772 . . . . . . . 32 ALA CA . 51827 1 141 . 1 . 1 32 32 ALA CB C 13 19.1706563 0.0595756959 . . . . . . . 32 ALA CB . 51827 1 142 . 1 . 1 32 32 ALA N N 15 127.0665595 0.02784376485 . . . . . . . 32 ALA N . 51827 1 143 . 1 . 1 33 33 SER H H 1 8.140757714 0.001146590524 . . . . . . . 33 SER H . 51827 1 144 . 1 . 1 33 33 SER C C 13 174.8349757 0.001079490242 . . . . . . . 33 SER C . 51827 1 145 . 1 . 1 33 33 SER CA C 13 58.43950083 0.002782327126 . . . . . . . 33 SER CA . 51827 1 146 . 1 . 1 33 33 SER CB C 13 63.72285989 0.005637022548 . . . . . . . 33 SER CB . 51827 1 147 . 1 . 1 33 33 SER N N 15 114.6070951 0.002594725772 . . . . . . . 33 SER N . 51827 1 148 . 1 . 1 34 34 LEU H H 1 8.217284099 0.0007033163812 . . . . . . . 34 LEU H . 51827 1 149 . 1 . 1 34 34 LEU C C 13 177.880699 0.001079488557 . . . . . . . 34 LEU C . 51827 1 150 . 1 . 1 34 34 LEU CA C 13 55.73077189 0.05206047825 . . . . . . . 34 LEU CA . 51827 1 151 . 1 . 1 34 34 LEU CB C 13 42.37191878 0.03049080215 . . . . . . . 34 LEU CB . 51827 1 152 . 1 . 1 34 34 LEU N N 15 123.8554826 0.01967000688 . . . . . . . 34 LEU N . 51827 1 153 . 1 . 1 35 35 THR H H 1 8.026642728 0.0007393454417 . . . . . . . 35 THR H . 51827 1 154 . 1 . 1 35 35 THR C C 13 174.8022259 0.001079485186 . . . . . . . 35 THR C . 51827 1 155 . 1 . 1 35 35 THR CA C 13 62.07751815 0.00006419 . . . . . . . 35 THR CA . 51827 1 156 . 1 . 1 35 35 THR CB C 13 69.7239088 0.04031807048 . . . . . . . 35 THR CB . 51827 1 157 . 1 . 1 35 35 THR N N 15 113.315459 0.0216664183 . . . . . . . 35 THR N . 51827 1 158 . 1 . 1 36 36 SER H H 1 8.145552813 0.0009638582828 . . . . . . . 36 SER H . 51827 1 159 . 1 . 1 36 36 SER C C 13 174.5948111 0.01651785049 . . . . . . . 36 SER C . 51827 1 160 . 1 . 1 36 36 SER CA C 13 58.55866699 0.008508342574 . . . . . . . 36 SER CA . 51827 1 161 . 1 . 1 36 36 SER CB C 13 63.72163066 0.02673143824 . . . . . . . 36 SER CB . 51827 1 162 . 1 . 1 36 36 SER N N 15 117.5337563 0.05329545363 . . . . . . . 36 SER N . 51827 1 163 . 1 . 1 37 37 GLN H H 1 8.307644022 0.003306006807 . . . . . . . 37 GLN H . 51827 1 164 . 1 . 1 37 37 GLN C C 13 175.8850787 0.005146120281 . . . . . . . 37 GLN C . 51827 1 165 . 1 . 1 37 37 GLN CA C 13 56.15893611 0.05468328678 . . . . . . . 37 GLN CA . 51827 1 166 . 1 . 1 37 37 GLN CB C 13 29.39357423 0.002642878069 . . . . . . . 37 GLN CB . 51827 1 167 . 1 . 1 37 37 GLN N N 15 121.7596619 0.1148750861 . . . . . . . 37 GLN N . 51827 1 168 . 1 . 1 38 38 CYS H H 1 8.260296112 0.001301007331 . . . . . . . 38 CYS H . 51827 1 169 . 1 . 1 38 38 CYS C C 13 174.4622856 0 . . . . . . . 38 CYS C . 51827 1 170 . 1 . 1 38 38 CYS CA C 13 58.51931594 0.03248324624 . . . . . . . 38 CYS CA . 51827 1 171 . 1 . 1 38 38 CYS CB C 13 28.1180353 0.04860644977 . . . . . . . 38 CYS CB . 51827 1 172 . 1 . 1 38 38 CYS N N 15 119.9953477 0.03012336486 . . . . . . . 38 CYS N . 51827 1 173 . 1 . 1 39 39 SER H H 1 8.289817973 0.0009952891956 . . . . . . . 39 SER H . 51827 1 174 . 1 . 1 39 39 SER C C 13 174.1420662 0.005146120281 . . . . . . . 39 SER C . 51827 1 175 . 1 . 1 39 39 SER CA C 13 58.48683269 . . . . . . . . 39 SER CA . 51827 1 176 . 1 . 1 39 39 SER CB C 13 63.79762166 0.011236626 . . . . . . . 39 SER CB . 51827 1 177 . 1 . 1 39 39 SER N N 15 118.1971635 0.02453719036 . . . . . . . 39 SER N . 51827 1 178 . 1 . 1 40 40 TYR H H 1 8.119866125 0.001049572393 . . . . . . . 40 TYR H . 51827 1 179 . 1 . 1 40 40 TYR C C 13 175.8159404 0.000001907 . . . . . . . 40 TYR C . 51827 1 180 . 1 . 1 40 40 TYR CA C 13 58.14237703 0.005309888684 . . . . . . . 40 TYR CA . 51827 1 181 . 1 . 1 40 40 TYR CB C 13 38.85736768 0.07457247601 . . . . . . . 40 TYR CB . 51827 1 182 . 1 . 1 40 40 TYR N N 15 122.1753087 0.0439073121 . . . . . . . 40 TYR N . 51827 1 183 . 1 . 1 41 41 SER H H 1 8.116965639 0.000931323534 . . . . . . . 41 SER H . 51827 1 184 . 1 . 1 41 41 SER C C 13 174.4077028 0.000001907 . . . . . . . 41 SER C . 51827 1 185 . 1 . 1 41 41 SER CA C 13 58.14768692 . . . . . . . . 41 SER CA . 51827 1 186 . 1 . 1 41 41 SER CB C 13 63.87381911 0.01679399333 . . . . . . . 41 SER CB . 51827 1 187 . 1 . 1 41 41 SER N N 15 117.0410826 0.0226405539 . . . . . . . 41 SER N . 51827 1 188 . 1 . 1 42 42 SER H H 1 8.256276992 0.0007218822643 . . . . . . . 42 SER H . 51827 1 189 . 1 . 1 42 42 SER C C 13 174.655145 0.005146121695 . . . . . . . 42 SER C . 51827 1 190 . 1 . 1 42 42 SER CA C 13 58.5013848 0.001152407196 . . . . . . . 42 SER CA . 51827 1 191 . 1 . 1 42 42 SER CB C 13 63.80291026 . . . . . . . . 42 SER CB . 51827 1 192 . 1 . 1 42 42 SER N N 15 117.8123094 0.02266513151 . . . . . . . 42 SER N . 51827 1 193 . 1 . 1 43 43 THR H H 1 8.087664902 0.001227825052 . . . . . . . 43 THR H . 51827 1 194 . 1 . 1 43 43 THR C C 13 174.2839816 0.005146121342 . . . . . . . 43 THR C . 51827 1 195 . 1 . 1 43 43 THR CA C 13 62.20589127 0.04341963725 . . . . . . . 43 THR CA . 51827 1 196 . 1 . 1 43 43 THR CB C 13 69.63290153 0.007984263556 . . . . . . . 43 THR CB . 51827 1 197 . 1 . 1 43 43 THR N N 15 115.891011 0.006507016513 . . . . . . . 43 THR N . 51827 1 198 . 1 . 1 44 44 ILE H H 1 7.967258981 0.0008255950436 . . . . . . . 44 ILE H . 51827 1 199 . 1 . 1 44 44 ILE C C 13 175.7613576 0 . . . . . . . 44 ILE C . 51827 1 200 . 1 . 1 44 44 ILE CA C 13 61.10646907 0.004111398816 . . . . . . . 44 ILE CA . 51827 1 201 . 1 . 1 44 44 ILE CB C 13 38.65552306 0.005267149056 . . . . . . . 44 ILE CB . 51827 1 202 . 1 . 1 44 44 ILE N N 15 123.4631479 0.04002464067 . . . . . . . 44 ILE N . 51827 1 203 . 1 . 1 45 45 VAL H H 1 8.072396031 0.001729007496 . . . . . . . 45 VAL H . 51827 1 204 . 1 . 1 45 45 VAL C C 13 175.5995921 0.001402260611 . . . . . . . 45 VAL C . 51827 1 205 . 1 . 1 45 45 VAL CA C 13 62.21231416 0.01852446387 . . . . . . . 45 VAL CA . 51827 1 206 . 1 . 1 45 45 VAL CB C 13 32.91764506 0.03475080483 . . . . . . . 45 VAL CB . 51827 1 207 . 1 . 1 45 45 VAL N N 15 124.6365814 0.006865929345 . . . . . . . 45 VAL N . 51827 1 208 . 1 . 1 46 46 HIS H H 1 8.535554036 0.005178792076 . . . . . . . 46 HIS H . 51827 1 209 . 1 . 1 46 46 HIS C C 13 174.6835917 0 . . . . . . . 46 HIS C . 51827 1 210 . 1 . 1 46 46 HIS CA C 13 55.43464966 0.02348056392 . . . . . . . 46 HIS CA . 51827 1 211 . 1 . 1 46 46 HIS CB C 13 29.89169527 0.007086971767 . . . . . . . 46 HIS CB . 51827 1 212 . 1 . 1 46 46 HIS N N 15 123.8504417 0.03300694356 . . . . . . . 46 HIS N . 51827 1 213 . 1 . 1 47 47 VAL H H 1 8.218729903 0.002829440232 . . . . . . . 47 VAL H . 51827 1 214 . 1 . 1 47 47 VAL C C 13 176.4193265 0 . . . . . . . 47 VAL C . 51827 1 215 . 1 . 1 47 47 VAL CA C 13 62.75011217 0.009830839529 . . . . . . . 47 VAL CA . 51827 1 216 . 1 . 1 47 47 VAL CB C 13 32.76018078 0.0581277729 . . . . . . . 47 VAL CB . 51827 1 217 . 1 . 1 47 47 VAL N N 15 122.6950771 0.02906336757 . . . . . . . 47 VAL N . 51827 1 218 . 1 . 1 48 48 GLY H H 1 8.433946467 0.00181030952 . . . . . . . 48 GLY H . 51827 1 219 . 1 . 1 48 48 GLY C C 13 173.8284603 0.005146121695 . . . . . . . 48 GLY C . 51827 1 220 . 1 . 1 48 48 GLY CA C 13 45.27111144 0.02378355552 . . . . . . . 48 GLY CA . 51827 1 221 . 1 . 1 48 48 GLY N N 15 112.4124814 0.0255321735 . . . . . . . 48 GLY N . 51827 1 222 . 1 . 1 49 49 ASP H H 1 8.134271032 0.0006695562914 . . . . . . . 49 ASP H . 51827 1 223 . 1 . 1 49 49 ASP C C 13 176.1682454 0.0154383632 . . . . . . . 49 ASP C . 51827 1 224 . 1 . 1 49 49 ASP CA C 13 54.44430111 0.001384255396 . . . . . . . 49 ASP CA . 51827 1 225 . 1 . 1 49 49 ASP CB C 13 41.42599492 0.01632662516 . . . . . . . 49 ASP CB . 51827 1 226 . 1 . 1 49 49 ASP N N 15 120.5135508 0.01798013762 . . . . . . . 49 ASP N . 51827 1 227 . 1 . 1 50 50 LYS H H 1 8.19159857 0.001415011495 . . . . . . . 50 LYS H . 51827 1 228 . 1 . 1 50 50 LYS C C 13 176.1965351 0.01228471224 . . . . . . . 50 LYS C . 51827 1 229 . 1 . 1 50 50 LYS CA C 13 56.06489458 0.006541139061 . . . . . . . 50 LYS CA . 51827 1 230 . 1 . 1 50 50 LYS CB C 13 33.00732597 0.07720938381 . . . . . . . 50 LYS CB . 51827 1 231 . 1 . 1 50 50 LYS N N 15 121.2832638 0.02345211344 . . . . . . . 50 LYS N . 51827 1 232 . 1 . 1 51 51 LYS H H 1 8.312537568 0.001040019405 . . . . . . . 51 LYS H . 51827 1 233 . 1 . 1 51 51 LYS C C 13 174.5568195 . . . . . . . . 51 LYS C . 51827 1 234 . 1 . 1 51 51 LYS CA C 13 54.21256605 . . . . . . . . 51 LYS CA . 51827 1 235 . 1 . 1 51 51 LYS CB C 13 32.57951255 . . . . . . . . 51 LYS CB . 51827 1 236 . 1 . 1 51 51 LYS N N 15 124.3839685 0.01823842159 . . . . . . . 51 LYS N . 51827 1 237 . 1 . 1 52 52 PRO C C 13 176.5503254 0 . . . . . . . 52 PRO C . 51827 1 238 . 1 . 1 53 53 GLN H H 1 8.315010375 0.0004727013912 . . . . . . . 53 GLN H . 51827 1 239 . 1 . 1 53 53 GLN C C 13 173.9740145 . . . . . . . . 53 GLN C . 51827 1 240 . 1 . 1 53 53 GLN CA C 13 53.50433641 . . . . . . . . 53 GLN CA . 51827 1 241 . 1 . 1 53 53 GLN N N 15 121.4206674 0 . . . . . . . 53 GLN N . 51827 1 242 . 1 . 1 54 54 PRO C C 13 175.9826637 0 . . . . . . . 54 PRO C . 51827 1 243 . 1 . 1 55 55 GLU H H 1 7.968057359 0.001254635145 . . . . . . . 55 GLU H . 51827 1 244 . 1 . 1 55 55 GLU C C 13 171.1502972 . . . . . . . . 55 GLU C . 51827 1 245 . 1 . 1 55 55 GLU CA C 13 58.09181547 . . . . . . . . 55 GLU CA . 51827 1 246 . 1 . 1 55 55 GLU N N 15 126.2931263 0.02408130753 . . . . . . . 55 GLU N . 51827 1 stop_ save_