data_15390 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15390 _Entry.Title ; Influenza Hemagglutinin Fusion Domain Mutant F9A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-18 _Entry.Accession_date 2007-07-18 _Entry.Last_release_date 2008-06-18 _Entry.Original_release_date 2008-06-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Influenza Hemagglutinin Fusion Domain Mutant F9A in DPC micelles, pH 5' _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.Entry_ID 1 Alex Lai . L. . 15390 2 Lukas Tamm . K. . 15390 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15390 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID F9A . 15390 'fusion domain' . 15390 hemagglutinin . 15390 influenza . 15390 'solution NMR' . 15390 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15390 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 122 15390 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 . . 2008-06-18 2007-07-18 original author . 15390 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1ibn 'wild-type HA fusion domain in ph 5' 15390 PDB 1ibo 'wild-type HA fusion domain in ph 7.4' 15390 PDB 2JRD 'BMRB Entry Tracking System' 15390 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15390 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17567572 _Citation.Full_citation . _Citation.Title 'Locking the kink in the influenza hemagglutinin fusion domain structure.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 23946 _Citation.Page_last 23956 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Alex Lai . L. . 15390 1 2 Lukas Tamm . K. . 15390 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15390 _Assembly.ID 1 _Assembly.Name 'HA Fusion Domain Mutant F9A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HA FP F9A' 1 $HA_FP_F9A A . yes native no no . . . 15390 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HA_FP_F9A _Entity.Sf_category entity _Entity.Sf_framecode HA_FP_F9A _Entity.Entry_ID 15390 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HA_FP_F9A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLFGAIAGAIENGWEGMIDG GCGKKKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1978.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2JRD . "Influenza Hemagglutinin Fusion Domain Mutant F9a" . . . . . 100.00 27 100.00 100.00 3.11e-08 . . . . 15390 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 . GLY . 15390 1 2 . LEU . 15390 1 3 . PHE . 15390 1 4 . GLY . 15390 1 5 . ALA . 15390 1 6 . ILE . 15390 1 7 . ALA . 15390 1 8 . GLY . 15390 1 9 . ALA . 15390 1 10 . ILE . 15390 1 11 . GLU . 15390 1 12 . ASN . 15390 1 13 . GLY . 15390 1 14 . TRP . 15390 1 15 . GLU . 15390 1 16 . GLY . 15390 1 17 . MET . 15390 1 18 . ILE . 15390 1 19 . ASP . 15390 1 20 . GLY . 15390 1 21 . GLY . 15390 1 22 . CYS . 15390 1 23 . GLY . 15390 1 24 . LYS . 15390 1 25 . LYS . 15390 1 26 . LYS . 15390 1 27 . LYS . 15390 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 15390 1 . LEU 2 2 15390 1 . PHE 3 3 15390 1 . GLY 4 4 15390 1 . ALA 5 5 15390 1 . ILE 6 6 15390 1 . ALA 7 7 15390 1 . GLY 8 8 15390 1 . ALA 9 9 15390 1 . ILE 10 10 15390 1 . GLU 11 11 15390 1 . ASN 12 12 15390 1 . GLY 13 13 15390 1 . TRP 14 14 15390 1 . GLU 15 15 15390 1 . GLY 16 16 15390 1 . MET 17 17 15390 1 . ILE 18 18 15390 1 . ASP 19 19 15390 1 . GLY 20 20 15390 1 . GLY 21 21 15390 1 . CYS 22 22 15390 1 . GLY 23 23 15390 1 . LYS 24 24 15390 1 . LYS 25 25 15390 1 . LYS 26 26 15390 1 . LYS 27 27 15390 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 15390 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HA_FP_F9A . 11309 virus . 'Influenza Virus A, X:31' 'Influenza virus' . . Viruses . . 'Influenza Virus A' X:31 . . . . . . . . . . . . . . . . . . . . 15390 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 15390 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HA_FP_F9A . 'chemical synthesis' N.A. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15390 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15390 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2 mM protein and 200 mM DPC micelles in pH 5 buffer' _Sample.Aggregate_sample_number . _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 'HA_FP_F9A peptide' 'natural abundance' . . 1 $HA_FP_F9A . . 2 . . mM . . . . 15390 1 2 d38-DPC [U-2H] . . . . . . 200 . . mM . . . . 15390 1 3 MES . . . . . . . 5 . . mM . . . . 15390 1 4 HEPES . . . . . . . 10 . . mM . . . . 15390 1 5 DTT . . . . . . . 5 . . mM . . . . 15390 1 6 NaN3 . . . . . . . 0.05 . . '% (w:v)' . . . . 15390 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 15390 _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 5 . pH 15390 1 pressure 1 . atm 15390 1 temperature 303 . K 15390 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15390 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15390 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15390 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15390 _Software.ID 2 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 15390 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15390 2 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 15390 _Software.ID 3 _Software.Name OPAL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 15390 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15390 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15390 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15390 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15390 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 15390 _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 15390 _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 . . . 15390 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 15390 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15390 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15390 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 15390 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15390 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 15390 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15390 1 2 '2D 1H-1H TOCSY' . . . 15390 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.862 0.000 . 2 . . . . 1 G QA . 15390 1 2 . 1 1 1 1 GLY HA3 H 1 3.862 0.000 . 2 . . . . 1 G QA . 15390 1 3 . 1 1 2 2 LEU H H 1 9.324 0.004 . 1 . . . . 2 L HN . 15390 1 4 . 1 1 2 2 LEU HA H 1 4.036 0.009 . 1 . . . . 2 L HA . 15390 1 5 . 1 1 2 2 LEU HB2 H 1 1.639 0.000 . 1 . . . . 2 L HB2 . 15390 1 6 . 1 1 2 2 LEU HB3 H 1 1.623 0.005 . 1 . . . . 2 L QB . 15390 1 7 . 1 1 2 2 LEU HD11 H 1 0.786 0.006 . 2 . . . . 2 L QD1 . 15390 1 8 . 1 1 2 2 LEU HD12 H 1 0.786 0.006 . 2 . . . . 2 L QD1 . 15390 1 9 . 1 1 2 2 LEU HD13 H 1 0.786 0.006 . 2 . . . . 2 L QD1 . 15390 1 10 . 1 1 2 2 LEU HD21 H 1 0.870 0.006 . 2 . . . . 2 L QD2 . 15390 1 11 . 1 1 2 2 LEU HD22 H 1 0.870 0.006 . 2 . . . . 2 L QD2 . 15390 1 12 . 1 1 2 2 LEU HD23 H 1 0.870 0.006 . 2 . . . . 2 L QD2 . 15390 1 13 . 1 1 2 2 LEU HG H 1 1.509 0.005 . 1 . . . . 2 L HG . 15390 1 14 . 1 1 3 3 PHE H H 1 8.911 0.004 . 1 . . . . 3 F HN . 15390 1 15 . 1 1 3 3 PHE HA H 1 4.176 0.003 . 1 . . . . 3 F HA . 15390 1 16 . 1 1 3 3 PHE HB2 H 1 3.137 0.005 . 1 . . . . 3 F HB2 . 15390 1 17 . 1 1 3 3 PHE HB3 H 1 3.105 0.005 . 1 . . . . 3 F HB3 . 15390 1 18 . 1 1 3 3 PHE HD1 H 1 7.123 0.002 . 3 . . . . 3 F QD . 15390 1 19 . 1 1 3 3 PHE HD2 H 1 7.123 0.002 . 3 . . . . 3 F QD . 15390 1 20 . 1 1 3 3 PHE HE1 H 1 7.212 0.002 . 3 . . . . 3 F QE . 15390 1 21 . 1 1 3 3 PHE HE2 H 1 7.212 0.002 . 3 . . . . 3 F QE . 15390 1 22 . 1 1 4 4 GLY H H 1 8.476 0.003 . 1 . . . . 4 G HN . 15390 1 23 . 1 1 4 4 GLY HA2 H 1 3.724 0.008 . 1 . . . . 4 G HA1 . 15390 1 24 . 1 1 4 4 GLY HA3 H 1 3.945 0.000 . 1 . . . . 4 G HA2 . 15390 1 25 . 1 1 5 5 ALA H H 1 8.159 0.003 . 1 . . . . 5 A HN . 15390 1 26 . 1 1 5 5 ALA HA H 1 4.229 0.002 . 1 . . . . 5 A HA . 15390 1 27 . 1 1 5 5 ALA HB1 H 1 1.494 0.002 . 1 . . . . 5 A QB . 15390 1 28 . 1 1 5 5 ALA HB2 H 1 1.494 0.002 . 1 . . . . 5 A QB . 15390 1 29 . 1 1 5 5 ALA HB3 H 1 1.494 0.002 . 1 . . . . 5 A QB . 15390 1 30 . 1 1 6 6 ILE H H 1 8.069 0.004 . 1 . . . . 6 I HN . 15390 1 31 . 1 1 6 6 ILE HA H 1 3.640 0.005 . 1 . . . . 6 I HA . 15390 1 32 . 1 1 6 6 ILE HB H 1 1.899 0.005 . 1 . . . . 6 I HB . 15390 1 33 . 1 1 6 6 ILE HD11 H 1 0.774 0.007 . 1 . . . . 6 I QD1 . 15390 1 34 . 1 1 6 6 ILE HD12 H 1 0.774 0.007 . 1 . . . . 6 I QD1 . 15390 1 35 . 1 1 6 6 ILE HD13 H 1 0.774 0.007 . 1 . . . . 6 I QD1 . 15390 1 36 . 1 1 6 6 ILE HG12 H 1 1.012 0.005 . 2 . . . . 6 I QG1 . 15390 1 37 . 1 1 6 6 ILE HG13 H 1 1.012 0.005 . 2 . . . . 6 I QG1 . 15390 1 38 . 1 1 6 6 ILE HG21 H 1 0.846 0.005 . 1 . . . . 6 I QG2 . 15390 1 39 . 1 1 6 6 ILE HG22 H 1 0.846 0.005 . 1 . . . . 6 I QG2 . 15390 1 40 . 1 1 6 6 ILE HG23 H 1 0.846 0.005 . 1 . . . . 6 I QG2 . 15390 1 41 . 1 1 7 7 ALA H H 1 8.416 0.004 . 1 . . . . 7 A HN . 15390 1 42 . 1 1 7 7 ALA HA H 1 3.845 0.005 . 1 . . . . 7 A HA . 15390 1 43 . 1 1 7 7 ALA HB1 H 1 1.300 0.003 . 1 . . . . 7 A QB . 15390 1 44 . 1 1 7 7 ALA HB2 H 1 1.300 0.003 . 1 . . . . 7 A QB . 15390 1 45 . 1 1 7 7 ALA HB3 H 1 1.300 0.003 . 1 . . . . 7 A QB . 15390 1 46 . 1 1 8 8 GLY H H 1 8.161 0.003 . 1 . . . . 8 G HN . 15390 1 47 . 1 1 8 8 GLY HA2 H 1 3.829 0.006 . 2 . . . . 8 G QA . 15390 1 48 . 1 1 8 8 GLY HA3 H 1 3.829 0.006 . 2 . . . . 8 G QA . 15390 1 49 . 1 1 9 9 ALA H H 1 7.782 0.007 . 1 . . . . 9 A HN . 15390 1 50 . 1 1 9 9 ALA HA H 1 4.239 0.007 . 1 . . . . 9 A HA . 15390 1 51 . 1 1 9 9 ALA HB1 H 1 1.444 0.008 . 1 . . . . 9 A QB . 15390 1 52 . 1 1 9 9 ALA HB2 H 1 1.444 0.008 . 1 . . . . 9 A QB . 15390 1 53 . 1 1 9 9 ALA HB3 H 1 1.444 0.008 . 1 . . . . 9 A QB . 15390 1 54 . 1 1 10 10 ILE H H 1 7.956 0.003 . 1 . . . . 10 I HN . 15390 1 55 . 1 1 10 10 ILE HA H 1 3.700 0.003 . 1 . . . . 10 I HA . 15390 1 56 . 1 1 10 10 ILE HB H 1 1.929 0.005 . 1 . . . . 10 I HB . 15390 1 57 . 1 1 10 10 ILE HD11 H 1 0.767 0.004 . 1 . . . . 10 I QD1 . 15390 1 58 . 1 1 10 10 ILE HD12 H 1 0.767 0.004 . 1 . . . . 10 I QD1 . 15390 1 59 . 1 1 10 10 ILE HD13 H 1 0.767 0.004 . 1 . . . . 10 I QD1 . 15390 1 60 . 1 1 10 10 ILE HG12 H 1 1.069 0.008 . 2 . . . . 10 I QG1 . 15390 1 61 . 1 1 10 10 ILE HG13 H 1 1.069 0.008 . 2 . . . . 10 I QG1 . 15390 1 62 . 1 1 10 10 ILE HG21 H 1 0.856 0.005 . 1 . . . . 10 I QG2 . 15390 1 63 . 1 1 10 10 ILE HG22 H 1 0.856 0.005 . 1 . . . . 10 I QG2 . 15390 1 64 . 1 1 10 10 ILE HG23 H 1 0.856 0.005 . 1 . . . . 10 I QG2 . 15390 1 65 . 1 1 11 11 GLU H H 1 8.053 0.010 . 1 . . . . 11 E HN . 15390 1 66 . 1 1 11 11 GLU HA H 1 4.001 0.002 . 1 . . . . 11 E HA . 15390 1 67 . 1 1 11 11 GLU HB2 H 1 2.085 0.007 . 2 . . . . 11 E QB . 15390 1 68 . 1 1 11 11 GLU HB3 H 1 2.085 0.007 . 2 . . . . 11 E QB . 15390 1 69 . 1 1 11 11 GLU HG2 H 1 2.403 0.003 . 1 . . . . 11 E HG2 . 15390 1 70 . 1 1 11 11 GLU HG3 H 1 2.277 0.003 . 1 . . . . 11 E HG3 . 15390 1 71 . 1 1 12 12 ASN H H 1 8.131 0.010 . 1 . . . . 12 N HN . 15390 1 72 . 1 1 12 12 ASN HA H 1 4.660 0.004 . 1 . . . . 12 N HA . 15390 1 73 . 1 1 12 12 ASN HB2 H 1 2.794 0.005 . 2 . . . . 12 N QB . 15390 1 74 . 1 1 12 12 ASN HB3 H 1 2.794 0.005 . 2 . . . . 12 N QB . 15390 1 75 . 1 1 12 12 ASN HD21 H 1 7.615 0.003 . 1 . . . . 12 N HD21 . 15390 1 76 . 1 1 12 12 ASN HD22 H 1 6.886 0.003 . 1 . . . . 12 N HD22 . 15390 1 77 . 1 1 13 13 GLY H H 1 8.038 0.001 . 1 . . . . 13 G HN . 15390 1 78 . 1 1 13 13 GLY HA2 H 1 3.775 0.001 . 1 . . . . 13 G HA1 . 15390 1 79 . 1 1 13 13 GLY HA3 H 1 3.918 0.001 . 1 . . . . 13 G HA2 . 15390 1 80 . 1 1 14 14 TRP H H 1 8.523 0.003 . 1 . . . . 14 W HN . 15390 1 81 . 1 1 14 14 TRP HA H 1 4.382 0.001 . 1 . . . . 14 W HA . 15390 1 82 . 1 1 14 14 TRP HB2 H 1 3.311 0.005 . 2 . . . . 14 W QB . 15390 1 83 . 1 1 14 14 TRP HB3 H 1 3.311 0.005 . 2 . . . . 14 W QB . 15390 1 84 . 1 1 14 14 TRP HD1 H 1 7.265 0.003 . 1 . . . . 14 W HD1 . 15390 1 85 . 1 1 14 14 TRP HE1 H 1 10.423 0.001 . 1 . . . . 14 W HE1 . 15390 1 86 . 1 1 14 14 TRP HE3 H 1 7.438 0.003 . 1 . . . . 14 W HE3 . 15390 1 87 . 1 1 14 14 TRP HH2 H 1 7.004 0.003 . 1 . . . . 14 W HH2 . 15390 1 88 . 1 1 14 14 TRP HZ2 H 1 7.368 0.003 . 1 . . . . 14 W HZ2 . 15390 1 89 . 1 1 14 14 TRP HZ3 H 1 6.892 0.003 . 1 . . . . 14 W HZ3 . 15390 1 90 . 1 1 15 15 GLU H H 1 8.454 0.005 . 1 . . . . 15 E HN . 15390 1 91 . 1 1 15 15 GLU HA H 1 3.873 0.006 . 1 . . . . 15 E HA . 15390 1 92 . 1 1 15 15 GLU HB2 H 1 1.960 0.005 . 2 . . . . 15 E QB . 15390 1 93 . 1 1 15 15 GLU HB3 H 1 1.960 0.005 . 2 . . . . 15 E QB . 15390 1 94 . 1 1 15 15 GLU HG2 H 1 2.221 0.006 . 2 . . . . 15 E QG . 15390 1 95 . 1 1 15 15 GLU HG3 H 1 2.221 0.006 . 2 . . . . 15 E QG . 15390 1 96 . 1 1 16 16 GLY H H 1 7.884 0.001 . 1 . . . . 16 G HN . 15390 1 97 . 1 1 16 16 GLY HA2 H 1 3.759 0.001 . 1 . . . . 16 G HA1 . 15390 1 98 . 1 1 16 16 GLY HA3 H 1 3.885 0.001 . 1 . . . . 16 G HA2 . 15390 1 99 . 1 1 17 17 MET H H 1 7.879 0.005 . 1 . . . . 17 M HN . 15390 1 100 . 1 1 17 17 MET HA H 1 4.312 0.001 . 1 . . . . 17 M HA . 15390 1 101 . 1 1 17 17 MET HB2 H 1 2.034 0.005 . 2 . . . . 17 M QB . 15390 1 102 . 1 1 17 17 MET HB3 H 1 2.034 0.005 . 2 . . . . 17 M QB . 15390 1 103 . 1 1 17 17 MET HG2 H 1 2.420 0.005 . 1 . . . . 17 M HG2 . 15390 1 104 . 1 1 17 17 MET HG3 H 1 2.499 0.009 . 1 . . . . 17 M HG3 . 15390 1 105 . 1 1 18 18 ILE H H 1 7.695 0.002 . 1 . . . . 18 I HN . 15390 1 106 . 1 1 18 18 ILE HA H 1 3.974 0.001 . 1 . . . . 18 I HA . 15390 1 107 . 1 1 18 18 ILE HB H 1 1.816 0.008 . 1 . . . . 18 I HB . 15390 1 108 . 1 1 18 18 ILE HD11 H 1 0.681 0.005 . 1 . . . . 18 I QD1 . 15390 1 109 . 1 1 18 18 ILE HD12 H 1 0.681 0.005 . 1 . . . . 18 I QD1 . 15390 1 110 . 1 1 18 18 ILE HD13 H 1 0.681 0.005 . 1 . . . . 18 I QD1 . 15390 1 111 . 1 1 18 18 ILE HG12 H 1 1.035 0.009 . 2 . . . . 18 I QG1 . 15390 1 112 . 1 1 18 18 ILE HG13 H 1 1.035 0.009 . 2 . . . . 18 I QG1 . 15390 1 113 . 1 1 18 18 ILE HG21 H 1 0.755 0.008 . 1 . . . . 18 I QG2 . 15390 1 114 . 1 1 18 18 ILE HG22 H 1 0.755 0.008 . 1 . . . . 18 I QG2 . 15390 1 115 . 1 1 18 18 ILE HG23 H 1 0.755 0.008 . 1 . . . . 18 I QG2 . 15390 1 116 . 1 1 19 19 ASP H H 1 8.167 0.004 . 1 . . . . 19 D HN . 15390 1 117 . 1 1 19 19 ASP HA H 1 4.491 0.006 . 1 . . . . 19 D HA . 15390 1 118 . 1 1 19 19 ASP HB2 H 1 2.663 0.003 . 2 . . . . 19 D QB . 15390 1 119 . 1 1 19 19 ASP HB3 H 1 2.663 0.003 . 2 . . . . 19 D QB . 15390 1 120 . 1 1 20 20 GLY H H 1 8.264 0.002 . 1 . . . . 20 G HN . 15390 1 121 . 1 1 20 20 GLY HA2 H 1 3.895 0.008 . 2 . . . . 20 G QA . 15390 1 122 . 1 1 20 20 GLY HA3 H 1 3.895 0.008 . 2 . . . . 20 G QA . 15390 1 stop_ save_