data_50113 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50113 _Entry.Title ; Influenza A virus M2 cytoplasmic tail at pH 7.2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-03 _Entry.Accession_date 2019-12-03 _Entry.Last_release_date 2019-12-03 _Entry.Original_release_date 2019-12-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Jolyon Claridge . K. . 0000-0003-2244-8642 50113 2 Jason Schnell . R. . 0000-0002-8204-7608 50113 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Oxford University' . 50113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 50113 '15N chemical shifts' 32 50113 '1H chemical shifts' 32 50113 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 . . 2020-06-09 . original BMRB . 50113 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50113 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32157574 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; pH-dependent Secondary Structure Propensity of the Influenza A Virus M2 Cytoplasmic Tail ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 157 _Citation.Page_last 161 _Citation.Year 2020 _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 Jolyon Claridge . K. . . 50113 1 2 Faiz Mohd-Kipli . . . . 50113 1 3 Andrei Florea . . . . 50113 1 4 Thomas Gate . . . . 50113 1 5 Jason Schnell . . . . 50113 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Influenza, matrix protein 2, M2' 50113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50113 _Assembly.ID 1 _Assembly.Name 'Influenza A virus matrix 2 protein' _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 6740 _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 'Influenza A virus matrix 2 protein' 1 $entity_1 . . yes native no no . . . 50113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50113 _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 1 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGSDRLFFKCIYRRFKYGL KRGPSTEGVPESMREEYQQE QQSAVDVDDGHFVNIELE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 40-97 _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'cytoplasmic tail' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes Uniprot J9V8B5 . 'Matrix protein 2' . . . . . . . . . . . . . . 50113 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Several roles in the life cycle of Influenza A virus' 50113 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 40 GLY . 50113 1 2 41 PRO . 50113 1 3 42 GLY . 50113 1 4 43 SER . 50113 1 5 44 ASP . 50113 1 6 45 ARG . 50113 1 7 46 LEU . 50113 1 8 47 PHE . 50113 1 9 48 PHE . 50113 1 10 49 LYS . 50113 1 11 50 CYS . 50113 1 12 51 ILE . 50113 1 13 52 TYR . 50113 1 14 53 ARG . 50113 1 15 54 ARG . 50113 1 16 55 PHE . 50113 1 17 56 LYS . 50113 1 18 57 TYR . 50113 1 19 58 GLY . 50113 1 20 59 LEU . 50113 1 21 60 LYS . 50113 1 22 61 ARG . 50113 1 23 62 GLY . 50113 1 24 63 PRO . 50113 1 25 64 SER . 50113 1 26 65 THR . 50113 1 27 66 GLU . 50113 1 28 67 GLY . 50113 1 29 68 VAL . 50113 1 30 69 PRO . 50113 1 31 70 GLU . 50113 1 32 71 SER . 50113 1 33 72 MET . 50113 1 34 73 ARG . 50113 1 35 74 GLU . 50113 1 36 75 GLU . 50113 1 37 76 TYR . 50113 1 38 77 GLN . 50113 1 39 78 GLN . 50113 1 40 79 GLU . 50113 1 41 80 GLN . 50113 1 42 81 GLN . 50113 1 43 82 SER . 50113 1 44 83 ALA . 50113 1 45 84 VAL . 50113 1 46 85 ASP . 50113 1 47 86 VAL . 50113 1 48 87 ASP . 50113 1 49 88 ASP . 50113 1 50 89 GLY . 50113 1 51 90 HIS . 50113 1 52 91 PHE . 50113 1 53 92 VAL . 50113 1 54 93 ASN . 50113 1 55 94 ILE . 50113 1 56 95 GLU . 50113 1 57 96 LEU . 50113 1 58 97 GLU . 50113 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 50113 1 . PRO 2 2 50113 1 . GLY 3 3 50113 1 . SER 4 4 50113 1 . ASP 5 5 50113 1 . ARG 6 6 50113 1 . LEU 7 7 50113 1 . PHE 8 8 50113 1 . PHE 9 9 50113 1 . LYS 10 10 50113 1 . CYS 11 11 50113 1 . ILE 12 12 50113 1 . TYR 13 13 50113 1 . ARG 14 14 50113 1 . ARG 15 15 50113 1 . PHE 16 16 50113 1 . LYS 17 17 50113 1 . TYR 18 18 50113 1 . GLY 19 19 50113 1 . LEU 20 20 50113 1 . LYS 21 21 50113 1 . ARG 22 22 50113 1 . GLY 23 23 50113 1 . PRO 24 24 50113 1 . SER 25 25 50113 1 . THR 26 26 50113 1 . GLU 27 27 50113 1 . GLY 28 28 50113 1 . VAL 29 29 50113 1 . PRO 30 30 50113 1 . GLU 31 31 50113 1 . SER 32 32 50113 1 . MET 33 33 50113 1 . ARG 34 34 50113 1 . GLU 35 35 50113 1 . GLU 36 36 50113 1 . TYR 37 37 50113 1 . GLN 38 38 50113 1 . GLN 39 39 50113 1 . GLU 40 40 50113 1 . GLN 41 41 50113 1 . GLN 42 42 50113 1 . SER 43 43 50113 1 . ALA 44 44 50113 1 . VAL 45 45 50113 1 . ASP 46 46 50113 1 . VAL 47 47 50113 1 . ASP 48 48 50113 1 . ASP 49 49 50113 1 . GLY 50 50 50113 1 . HIS 51 51 50113 1 . PHE 52 52 50113 1 . VAL 53 53 50113 1 . ASN 54 54 50113 1 . ILE 55 55 50113 1 . GLU 56 56 50113 1 . LEU 57 57 50113 1 . GLU 58 58 50113 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 50113 _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 . 11320 organism . 'Influenza A' 'Influenza A' . . Viruses . Alphainfluenzavirus 'Influenza A' H1N1 'England 2009 250' . . . . . . . . . 'matrix protein 2' . 50113 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 50113 _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 'BL21 pLysS' . . plasmid . . pMALc . . . 50113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50113 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'M2 cytoplasmic tail; 20 mM NaPO4, 20 mM Na acetate, 137 mM NaCl, 2.7 mM KCl, and pH 7.2' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Influenza A virus matrix protein 2' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.225 0.15 0.3 mM . . . . 50113 1 2 NaPO4 'natural abundance' . . . . . . 20 . . mM . . . . 50113 1 3 'Na acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 50113 1 4 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 50113 1 5 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 50113 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 50113 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.180 . M 50113 1 pH 7.2 . pH 50113 1 pressure 1 . atm 50113 1 temperature 310 . K 50113 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50113 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _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' . . 50113 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50113 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50113 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50113 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50113 2 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 50113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50113 _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 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50113 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50113 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 50113 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50113 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50113 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50113 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 50113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D HNCO' . . . 50113 1 2 '3D HNCA' . . . 50113 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 26 26 THR H H 1 8.147 . . . . . . . . 65 T HN . 50113 1 2 . 1 . 1 26 26 THR C C 13 174.570 . . . . . . . . 65 T C . 50113 1 3 . 1 . 1 26 26 THR N N 15 115.514 . . . . . . . . 65 T N . 50113 1 4 . 1 . 1 27 27 GLU H H 1 8.292 . . . . . . . . 66 E HN . 50113 1 5 . 1 . 1 27 27 GLU C C 13 176.800 . . . . . . . . 66 E C . 50113 1 6 . 1 . 1 27 27 GLU N N 15 123.031 . . . . . . . . 66 E N . 50113 1 7 . 1 . 1 28 28 GLY H H 1 8.335 . . . . . . . . 67 G HN . 50113 1 8 . 1 . 1 28 28 GLY C C 13 173.763 . . . . . . . . 67 G C . 50113 1 9 . 1 . 1 28 28 GLY CA C 13 45.312 . . . . . . . . 67 G CA . 50113 1 10 . 1 . 1 28 28 GLY N N 15 110.034 . . . . . . . . 67 G N . 50113 1 11 . 1 . 1 29 29 VAL H H 1 7.872 . . . . . . . . 68 V HN . 50113 1 12 . 1 . 1 29 29 VAL CA C 13 59.883 . . . . . . . . 68 V CA . 50113 1 13 . 1 . 1 29 29 VAL N N 15 120.654 . . . . . . . . 68 V N . 50113 1 14 . 1 . 1 30 30 PRO C C 13 177.264 . . . . . . . . 69 P C . 50113 1 15 . 1 . 1 30 30 PRO CA C 13 63.419 . . . . . . . . 69 P CA . 50113 1 16 . 1 . 1 30 30 PRO CB C 13 32.212 . . . . . . . . 69 P CB . 50113 1 17 . 1 . 1 31 31 GLU H H 1 8.618 . . . . . . . . 70 E HN . 50113 1 18 . 1 . 1 31 31 GLU C C 13 177.017 . . . . . . . . 70 E C . 50113 1 19 . 1 . 1 31 31 GLU CA C 13 57.872 . . . . . . . . 70 E CA . 50113 1 20 . 1 . 1 31 31 GLU N N 15 121.482 . . . . . . . . 70 E N . 50113 1 21 . 1 . 1 32 32 SER H H 1 8.173 . . . . . . . . 71 S HN . 50113 1 22 . 1 . 1 32 32 SER C C 13 175.978 . . . . . . . . 71 S C . 50113 1 23 . 1 . 1 32 32 SER N N 15 114.995 . . . . . . . . 71 S N . 50113 1 24 . 1 . 1 33 33 MET H H 1 8.152 . . . . . . . . 72 M HN . 50113 1 25 . 1 . 1 33 33 MET C C 13 176.058 . . . . . . . . 72 M C . 50113 1 26 . 1 . 1 33 33 MET CA C 13 55.616 . . . . . . . . 72 M CA . 50113 1 27 . 1 . 1 33 33 MET CB C 13 32.957 . . . . . . . . 72 M CB . 50113 1 28 . 1 . 1 33 33 MET N N 15 121.696 . . . . . . . . 72 M N . 50113 1 29 . 1 . 1 34 34 ARG H H 1 8.020 . . . . . . . . 73 R HN . 50113 1 30 . 1 . 1 34 34 ARG C C 13 176.413 . . . . . . . . 73 R C . 50113 1 31 . 1 . 1 34 34 ARG CA C 13 56.622 . . . . . . . . 73 R CA . 50113 1 32 . 1 . 1 34 34 ARG CB C 13 29.735 . . . . . . . . 73 R CB . 50113 1 33 . 1 . 1 34 34 ARG N N 15 121.677 . . . . . . . . 73 R N . 50113 1 34 . 1 . 1 35 35 GLU H H 1 8.434 . . . . . . . . 74 E HN . 50113 1 35 . 1 . 1 35 35 GLU C C 13 176.652 . . . . . . . . 74 E C . 50113 1 36 . 1 . 1 35 35 GLU CA C 13 57.076 . . . . . . . . 74 E CA . 50113 1 37 . 1 . 1 35 35 GLU CB C 13 30.310 . . . . . . . . 74 E CB . 50113 1 38 . 1 . 1 35 35 GLU N N 15 122.063 . . . . . . . . 74 E N . 50113 1 39 . 1 . 1 36 36 GLU H H 1 8.409 . . . . . . . . 75 E HN . 50113 1 40 . 1 . 1 36 36 GLU C C 13 176.333 . . . . . . . . 75 E C . 50113 1 41 . 1 . 1 36 36 GLU CA C 13 57.016 . . . . . . . . 75 E CA . 50113 1 42 . 1 . 1 36 36 GLU CB C 13 30.271 . . . . . . . . 75 E CB . 50113 1 43 . 1 . 1 36 36 GLU N N 15 121.203 . . . . . . . . 75 E N . 50113 1 44 . 1 . 1 37 37 TYR H H 1 8.046 . . . . . . . . 76 Y HN . 50113 1 45 . 1 . 1 37 37 TYR C C 13 175.763 . . . . . . . . 76 Y C . 50113 1 46 . 1 . 1 37 37 TYR CA C 13 58.021 . . . . . . . . 76 Y CA . 50113 1 47 . 1 . 1 37 37 TYR CB C 13 38.753 . . . . . . . . 76 Y CB . 50113 1 48 . 1 . 1 37 37 TYR N N 15 120.745 . . . . . . . . 76 Y N . 50113 1 49 . 1 . 1 38 38 GLN H H 1 8.115 . . . . . . . . 77 Q HN . 50113 1 50 . 1 . 1 38 38 GLN C C 13 175.714 . . . . . . . . 77 Q C . 50113 1 51 . 1 . 1 38 38 GLN CA C 13 55.911 . . . . . . . . 77 Q CA . 50113 1 52 . 1 . 1 38 38 GLN CB C 13 30.146 . . . . . . . . 77 Q CB . 50113 1 53 . 1 . 1 38 38 GLN N N 15 122.040 . . . . . . . . 77 Q N . 50113 1 54 . 1 . 1 39 39 GLN H H 1 8.241 . . . . . . . . 78 Q HN . 50113 1 55 . 1 . 1 39 39 GLN C C 13 176.140 . . . . . . . . 78 Q C . 50113 1 56 . 1 . 1 39 39 GLN CA C 13 56.316 . . . . . . . . 78 Q CA . 50113 1 57 . 1 . 1 39 39 GLN CB C 13 29.735 . . . . . . . . 78 Q CB . 50113 1 58 . 1 . 1 39 39 GLN N N 15 121.443 . . . . . . . . 78 Q N . 50113 1 59 . 1 . 1 40 40 GLU H H 1 8.422 . . . . . . . . 79 E HN . 50113 1 60 . 1 . 1 40 40 GLU C C 13 176.574 . . . . . . . . 79 E C . 50113 1 61 . 1 . 1 40 40 GLU CA C 13 57.043 . . . . . . . . 79 E CA . 50113 1 62 . 1 . 1 40 40 GLU CB C 13 30.381 . . . . . . . . 79 E CB . 50113 1 63 . 1 . 1 40 40 GLU N N 15 122.083 . . . . . . . . 79 E N . 50113 1 64 . 1 . 1 41 41 GLN H H 1 8.332 . . . . . . . . 80 Q HN . 50113 1 65 . 1 . 1 41 41 GLN C C 13 176.000 . . . . . . . . 80 Q C . 50113 1 66 . 1 . 1 41 41 GLN CA C 13 55.979 . . . . . . . . 80 Q CA . 50113 1 67 . 1 . 1 41 41 GLN CB C 13 30.251 . . . . . . . . 80 Q CB . 50113 1 68 . 1 . 1 41 41 GLN N N 15 121.188 . . . . . . . . 80 Q N . 50113 1 69 . 1 . 1 42 42 GLN H H 1 8.362 . . . . . . . . 81 Q HN . 50113 1 70 . 1 . 1 42 42 GLN C C 13 175.982 . . . . . . . . 81 Q C . 50113 1 71 . 1 . 1 42 42 GLN N N 15 121.704 . . . . . . . . 81 Q N . 50113 1 72 . 1 . 1 43 43 SER H H 1 8.298 . . . . . . . . 82 S HN . 50113 1 73 . 1 . 1 43 43 SER C C 13 174.096 . . . . . . . . 82 S C . 50113 1 74 . 1 . 1 43 43 SER N N 15 117.214 . . . . . . . . 82 S N . 50113 1 75 . 1 . 1 44 44 ALA H H 1 8.277 . . . . . . . . 83 A HN . 50113 1 76 . 1 . 1 44 44 ALA C C 13 177.472 . . . . . . . . 83 A C . 50113 1 77 . 1 . 1 44 44 ALA CA C 13 52.526 . . . . . . . . 83 A CA . 50113 1 78 . 1 . 1 44 44 ALA CB C 13 19.442 . . . . . . . . 83 A CB . 50113 1 79 . 1 . 1 44 44 ALA N N 15 126.294 . . . . . . . . 83 A N . 50113 1 80 . 1 . 1 45 45 VAL H H 1 7.951 . . . . . . . . 84 V HN . 50113 1 81 . 1 . 1 45 45 VAL C C 13 175.710 . . . . . . . . 84 V C . 50113 1 82 . 1 . 1 45 45 VAL CA C 13 62.087 . . . . . . . . 84 V CA . 50113 1 83 . 1 . 1 45 45 VAL CB C 13 33.055 . . . . . . . . 84 V CB . 50113 1 84 . 1 . 1 45 45 VAL N N 15 118.293 . . . . . . . . 84 V N . 50113 1 85 . 1 . 1 46 46 ASP H H 1 8.295 . . . . . . . . 85 D HN . 50113 1 86 . 1 . 1 46 46 ASP C C 13 176.074 . . . . . . . . 85 D C . 50113 1 87 . 1 . 1 46 46 ASP CA C 13 54.339 . . . . . . . . 85 D CA . 50113 1 88 . 1 . 1 46 46 ASP CB C 13 41.404 . . . . . . . . 85 D CB . 50113 1 89 . 1 . 1 46 46 ASP N N 15 123.895 . . . . . . . . 85 D N . 50113 1 90 . 1 . 1 47 47 VAL H H 1 7.966 . . . . . . . . 86 V HN . 50113 1 91 . 1 . 1 47 47 VAL C C 13 175.741 . . . . . . . . 86 V C . 50113 1 92 . 1 . 1 47 47 VAL CA C 13 62.146 . . . . . . . . 86 V CA . 50113 1 93 . 1 . 1 47 47 VAL CB C 13 33.027 . . . . . . . . 86 V CB . 50113 1 94 . 1 . 1 47 47 VAL N N 15 119.501 . . . . . . . . 86 V N . 50113 1 95 . 1 . 1 48 48 ASP H H 1 8.315 . . . . . . . . 87 D HN . 50113 1 96 . 1 . 1 48 48 ASP C C 13 175.984 . . . . . . . . 87 D C . 50113 1 97 . 1 . 1 48 48 ASP CA C 13 54.320 . . . . . . . . 87 D CA . 50113 1 98 . 1 . 1 48 48 ASP CB C 13 41.527 . . . . . . . . 87 D CB . 50113 1 99 . 1 . 1 48 48 ASP N N 15 123.787 . . . . . . . . 87 D N . 50113 1 100 . 1 . 1 49 49 ASP H H 1 8.206 . . . . . . . . 88 D HN . 50113 1 101 . 1 . 1 49 49 ASP C C 13 177.053 . . . . . . . . 88 D C . 50113 1 102 . 1 . 1 49 49 ASP CA C 13 54.556 . . . . . . . . 88 D CA . 50113 1 103 . 1 . 1 49 49 ASP CB C 13 41.316 . . . . . . . . 88 D CB . 50113 1 104 . 1 . 1 49 49 ASP N N 15 121.706 . . . . . . . . 88 D N . 50113 1 105 . 1 . 1 50 50 GLY H H 1 8.371 . . . . . . . . 89 G HN . 50113 1 106 . 1 . 1 50 50 GLY CA C 13 45.773 . . . . . . . . 89 G CA . 50113 1 107 . 1 . 1 50 50 GLY N N 15 108.809 . . . . . . . . 89 G N . 50113 1 108 . 1 . 1 51 51 HIS H H 1 8.071 . . . . . . . . 90 H HN . 50113 1 109 . 1 . 1 51 51 HIS C C 13 174.682 . . . . . . . . 90 H C . 50113 1 110 . 1 . 1 51 51 HIS N N 15 118.502 . . . . . . . . 90 H N . 50113 1 111 . 1 . 1 52 52 PHE H H 1 8.149 . . . . . . . . 91 F HN . 50113 1 112 . 1 . 1 52 52 PHE C C 13 175.294 . . . . . . . . 91 F C . 50113 1 113 . 1 . 1 52 52 PHE CA C 13 57.777 . . . . . . . . 91 F CA . 50113 1 114 . 1 . 1 52 52 PHE CB C 13 39.613 . . . . . . . . 91 F CB . 50113 1 115 . 1 . 1 52 52 PHE N N 15 121.586 . . . . . . . . 91 F N . 50113 1 116 . 1 . 1 53 53 VAL H H 1 7.889 . . . . . . . . 92 V HN . 50113 1 117 . 1 . 1 53 53 VAL C C 13 175.104 . . . . . . . . 92 V C . 50113 1 118 . 1 . 1 53 53 VAL CA C 13 62.037 . . . . . . . . 92 V CA . 50113 1 119 . 1 . 1 53 53 VAL CB C 13 33.144 . . . . . . . . 92 V CB . 50113 1 120 . 1 . 1 53 53 VAL N N 15 121.980 . . . . . . . . 92 V N . 50113 1 121 . 1 . 1 54 54 ASN H H 1 8.367 . . . . . . . . 93 N HN . 50113 1 122 . 1 . 1 54 54 ASN C C 13 174.900 . . . . . . . . 93 N C . 50113 1 123 . 1 . 1 54 54 ASN CA C 13 53.150 . . . . . . . . 93 N CA . 50113 1 124 . 1 . 1 54 54 ASN CB C 13 39.085 . . . . . . . . 93 N CB . 50113 1 125 . 1 . 1 54 54 ASN N N 15 122.831 . . . . . . . . 93 N N . 50113 1 126 . 1 . 1 55 55 ILE H H 1 8.022 . . . . . . . . 94 I HN . 50113 1 127 . 1 . 1 55 55 ILE C C 13 175.858 . . . . . . . . 94 I C . 50113 1 128 . 1 . 1 55 55 ILE CA C 13 61.261 . . . . . . . . 94 I CA . 50113 1 129 . 1 . 1 55 55 ILE CB C 13 39.048 . . . . . . . . 94 I CB . 50113 1 130 . 1 . 1 55 55 ILE N N 15 121.610 . . . . . . . . 94 I N . 50113 1 131 . 1 . 1 56 56 GLU H H 1 8.350 . . . . . . . . 95 E HN . 50113 1 132 . 1 . 1 56 56 GLU C C 13 176.082 . . . . . . . . 95 E C . 50113 1 133 . 1 . 1 56 56 GLU CA C 13 56.427 . . . . . . . . 95 E CA . 50113 1 134 . 1 . 1 56 56 GLU CB C 13 30.331 . . . . . . . . 95 E CB . 50113 1 135 . 1 . 1 56 56 GLU N N 15 124.573 . . . . . . . . 95 E N . 50113 1 136 . 1 . 1 57 57 LEU H H 1 8.144 . . . . . . . . 96 L HN . 50113 1 137 . 1 . 1 57 57 LEU C C 13 176.327 . . . . . . . . 96 L C . 50113 1 138 . 1 . 1 57 57 LEU CA C 13 55.173 . . . . . . . . 96 L CA . 50113 1 139 . 1 . 1 57 57 LEU CB C 13 42.742 . . . . . . . . 96 L CB . 50113 1 140 . 1 . 1 57 57 LEU N N 15 123.833 . . . . . . . . 96 L N . 50113 1 141 . 1 . 1 58 58 GLU H H 1 7.820 . . . . . . . . 97 E HN . 50113 1 142 . 1 . 1 58 58 GLU CA C 13 58.044 . . . . . . . . 97 E CA . 50113 1 143 . 1 . 1 58 58 GLU N N 15 126.490 . . . . . . . . 97 E N . 50113 1 stop_ save_