data_21079 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21079 _Entry.Title ; Influenza Hemagglutinin Peptide ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2017-07-03 _Entry.Accession_date 2017-07-06 _Entry.Last_release_date 2017-07-06 _Entry.Original_release_date 2017-07-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 . 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 Michael Caffrey . . . . 21079 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21079 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Antiviral . 21079 Dynamics . 21079 Hemagglutinin . 21079 Influenza . 21079 Peptide . 21079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 21079 '1H chemical shifts' 102 21079 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 . . 2017-11-10 . original BMRB . 21079 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21079 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Influenza Hemagglutinin Peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev JBC _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Michael Caffrey . . . . 21079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21079 _Assembly.ID 1 _Assembly.Name 'Influenza Hemagglutinin Peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Influenza Hemagglutinin Peptide' 1 $entity A . yes native no no . . . 21079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 21079 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WSYNAELLVAMENQHTI ; _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2020.262 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'viral entry' 21079 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 1 TRP . 21079 1 2 2 SER . 21079 1 3 3 TYR . 21079 1 4 4 ASN . 21079 1 5 5 ALA . 21079 1 6 6 GLU . 21079 1 7 7 LEU . 21079 1 8 8 LEU . 21079 1 9 9 VAL . 21079 1 10 10 ALA . 21079 1 11 11 MET . 21079 1 12 12 GLU . 21079 1 13 13 ASN . 21079 1 14 14 GLN . 21079 1 15 15 HIS . 21079 1 16 16 THR . 21079 1 17 17 ILE . 21079 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 . TRP 1 1 21079 1 . SER 2 2 21079 1 . TYR 3 3 21079 1 . ASN 4 4 21079 1 . ALA 5 5 21079 1 . GLU 6 6 21079 1 . LEU 7 7 21079 1 . LEU 8 8 21079 1 . VAL 9 9 21079 1 . ALA 10 10 21079 1 . MET 11 11 21079 1 . GLU 12 12 21079 1 . ASN 13 13 21079 1 . GLN 14 14 21079 1 . HIS 15 15 21079 1 . THR 16 16 21079 1 . ILE 17 17 21079 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 21079 _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 . . organism . . . . . . . . . . . . . . . . . . . . . . 21079 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 21079 _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 . 'recombinant technology' . . . . . . . . . . . . . . . . 21079 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21079 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '40% d-TFE added as co-solvent' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 peptide 'natural abundance' . . 1 $entity . protein . . . mM . . . . 21079 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 21079 1 3 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 21079 1 4 D2O 'natural abundance' . . . . . solvent . 10 100 % . . . . 21079 1 5 TFE 'natural abundance' . . . . . solvent 40 . . % . . . . 21079 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 21079 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 21079 1 temperature 298 . K 21079 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 21079 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 21079 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21079 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 21079 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 21079 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21079 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 21079 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 21079 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 21079 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_UIC_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode UIC_900 _NMR_spectrometer.Entry_ID 21079 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 21079 _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 UIC_900 Bruker Avance . 900 . . . 21079 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 21079 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $UIC_900 . . . . . . . . . . . . . . . . 21079 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $UIC_900 . . . . . . . . . . . . . . . . 21079 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $UIC_900 . . . . . . . . . . . . . . . . 21079 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 21079 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.77 na indirect 0.251449530 . . . . . 21079 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 21079 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 21079 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.08 _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-13C HSQC' 1 $sample_1 isotropic 21079 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21079 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21079 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 2 $NMRDraw . . 21079 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TRP HA H 1 4.80 0.02 . 1 . . . . . 1 TRP HA . 21079 1 2 . 1 1 1 1 TRP HB2 H 1 3.33 0.02 . 2 . . . . . 1 TRP HB2 . 21079 1 3 . 1 1 1 1 TRP HB3 H 1 3.21 0.02 . 2 . . . . . 1 TRP HB3 . 21079 1 4 . 1 1 1 1 TRP CA C 13 55.84 0.08 . 1 . . . . . 1 TRP CA . 21079 1 5 . 1 1 1 1 TRP CB C 13 29.74 0.08 . 1 . . . . . 1 TRP CB . 21079 1 6 . 1 1 2 2 SER HA H 1 4.45 0.02 . 1 . . . . . 2 SER HA . 21079 1 7 . 1 1 2 2 SER HB2 H 1 3.80 0.02 . 2 . . . . . 2 SER HB2 . 21079 1 8 . 1 1 2 2 SER HB3 H 1 3.72 0.02 . 2 . . . . . 2 SER HB3 . 21079 1 9 . 1 1 2 2 SER CA C 13 57.23 0.08 . 1 . . . . . 2 SER CA . 21079 1 10 . 1 1 2 2 SER CB C 13 63.70 0.08 . 1 . . . . . 2 SER CB . 21079 1 11 . 1 1 3 3 TYR HA H 1 4.47 0.02 . 1 . . . . . 3 TYR HA . 21079 1 12 . 1 1 3 3 TYR HB2 H 1 3.06 0.02 . 2 . . . . . 3 TYR HB2 . 21079 1 13 . 1 1 3 3 TYR HB3 H 1 2.95 0.02 . 2 . . . . . 3 TYR HB3 . 21079 1 14 . 1 1 3 3 TYR CA C 13 57.98 0.08 . 1 . . . . . 3 TYR CA . 21079 1 15 . 1 1 3 3 TYR CB C 13 38.13 0.08 . 1 . . . . . 3 TYR CB . 21079 1 16 . 1 1 4 4 ASN HA H 1 4.76 0.02 . 1 . . . . . 4 ASN HA . 21079 1 17 . 1 1 4 4 ASN HB2 H 1 2.91 0.02 . 2 . . . . . 4 ASN HB2 . 21079 1 18 . 1 1 4 4 ASN HB3 H 1 2.85 0.02 . 2 . . . . . 4 ASN HB3 . 21079 1 19 . 1 1 4 4 ASN CA C 13 53.84 0.08 . 1 . . . . . 4 ASN CA . 21079 1 20 . 1 1 4 4 ASN CB C 13 38.84 0.08 . 1 . . . . . 4 ASN CB . 21079 1 21 . 1 1 5 5 ALA H H 1 8.20 0.02 . 1 . . . . . 5 ALA H . 21079 1 22 . 1 1 5 5 ALA HA H 1 4.10 0.02 . 1 . . . . . 5 ALA HA . 21079 1 23 . 1 1 5 5 ALA HB1 H 1 1.46 0.02 . 1 . . . . . 5 ALA HB . 21079 1 24 . 1 1 5 5 ALA HB2 H 1 1.46 0.02 . 1 . . . . . 5 ALA HB . 21079 1 25 . 1 1 5 5 ALA HB3 H 1 1.46 0.02 . 1 . . . . . 5 ALA HB . 21079 1 26 . 1 1 5 5 ALA CA C 13 54.62 0.08 . 1 . . . . . 5 ALA CA . 21079 1 27 . 1 1 5 5 ALA CB C 13 17.65 0.08 . 1 . . . . . 5 ALA CB . 21079 1 28 . 1 1 6 6 GLU H H 1 8.45 0.02 . 1 . . . . . 6 GLU H . 21079 1 29 . 1 1 6 6 GLU HA H 1 4.00 0.02 . 1 . . . . . 6 GLU HA . 21079 1 30 . 1 1 6 6 GLU HB2 H 1 2.16 0.02 . 2 . . . . . 6 GLU HB2 . 21079 1 31 . 1 1 6 6 GLU HB3 H 1 2.11 0.02 . 2 . . . . . 6 GLU HB3 . 21079 1 32 . 1 1 6 6 GLU HG2 H 1 2.45 0.02 . 2 . . . . . 6 GLU HG2 . 21079 1 33 . 1 1 6 6 GLU HG3 H 1 2.45 0.02 . 2 . . . . . 6 GLU HG3 . 21079 1 34 . 1 1 6 6 GLU CA C 13 59.30 0.08 . 1 . . . . . 6 GLU CA . 21079 1 35 . 1 1 6 6 GLU CB C 13 28.76 0.08 . 1 . . . . . 6 GLU CB . 21079 1 36 . 1 1 6 6 GLU CG C 13 36.35 0.08 . 1 . . . . . 6 GLU CG . 21079 1 37 . 1 1 7 7 LEU H H 1 7.73 0.02 . 1 . . . . . 7 LEU H . 21079 1 38 . 1 1 7 7 LEU HA H 1 4.20 0.02 . 1 . . . . . 7 LEU HA . 21079 1 39 . 1 1 7 7 LEU HB2 H 1 1.90 0.02 . 2 . . . . . 7 LEU HB2 . 21079 1 40 . 1 1 7 7 LEU HB3 H 1 1.68 0.02 . 2 . . . . . 7 LEU HB3 . 21079 1 41 . 1 1 7 7 LEU HD11 H 1 0.99 0.02 . 2 . . . . . 7 LEU HD1 . 21079 1 42 . 1 1 7 7 LEU HD12 H 1 0.99 0.02 . 2 . . . . . 7 LEU HD1 . 21079 1 43 . 1 1 7 7 LEU HD13 H 1 0.99 0.02 . 2 . . . . . 7 LEU HD1 . 21079 1 44 . 1 1 7 7 LEU HD21 H 1 0.95 0.08 . 2 . . . . . 7 LEU HD2 . 21079 1 45 . 1 1 7 7 LEU HD22 H 1 0.95 0.08 . 2 . . . . . 7 LEU HD2 . 21079 1 46 . 1 1 7 7 LEU HD23 H 1 0.95 0.08 . 2 . . . . . 7 LEU HD2 . 21079 1 47 . 1 1 7 7 LEU HG H 1 1.78 0.02 . 1 . . . . . 7 LEU HG . 21079 1 48 . 1 1 7 7 LEU CA C 13 56.85 0.08 . 1 . . . . . 7 LEU CA . 21079 1 49 . 1 1 7 7 LEU CB C 13 41.04 0.08 . 1 . . . . . 7 LEU CB . 21079 1 50 . 1 1 7 7 LEU CD1 C 13 23.37 0.08 . 2 . . . . . 7 LEU CD1 . 21079 1 51 . 1 1 7 7 LEU CD2 C 13 24.27 0.08 . 2 . . . . . 7 LEU CD2 . 21079 1 52 . 1 1 7 7 LEU CG C 13 26.65 0.08 . 1 . . . . . 7 LEU CG . 21079 1 53 . 1 1 8 8 LEU H H 1 7.67 0.02 . 1 . . . . . 8 LEU H . 21079 1 54 . 1 1 8 8 LEU HA H 1 4.15 0.02 . 1 . . . . . 8 LEU HA . 21079 1 55 . 1 1 8 8 LEU HB2 H 1 1.76 0.02 . 2 . . . . . 8 LEU HB2 . 21079 1 56 . 1 1 8 8 LEU HB3 H 1 1.72 0.02 . 2 . . . . . 8 LEU HB3 . 21079 1 57 . 1 1 8 8 LEU HD11 H 1 0.94 0.02 . 2 . . . . . 8 LEU HD1 . 21079 1 58 . 1 1 8 8 LEU HD12 H 1 0.94 0.02 . 2 . . . . . 8 LEU HD1 . 21079 1 59 . 1 1 8 8 LEU HD13 H 1 0.94 0.02 . 2 . . . . . 8 LEU HD1 . 21079 1 60 . 1 1 8 8 LEU HD21 H 1 0.91 0.02 . 2 . . . . . 8 LEU HD2 . 21079 1 61 . 1 1 8 8 LEU HD22 H 1 0.91 0.02 . 2 . . . . . 8 LEU HD2 . 21079 1 62 . 1 1 8 8 LEU HD23 H 1 0.91 0.02 . 2 . . . . . 8 LEU HD2 . 21079 1 63 . 1 1 8 8 LEU HG H 1 1.71 0.02 . 1 . . . . . 8 LEU HG . 21079 1 64 . 1 1 8 8 LEU CA C 13 57.59 0.08 . 1 . . . . . 8 LEU CA . 21079 1 65 . 1 1 8 8 LEU CB C 13 41.60 0.08 . 1 . . . . . 8 LEU CB . 21079 1 66 . 1 1 8 8 LEU CD1 C 13 23.41 0.08 . 2 . . . . . 8 LEU CD1 . 21079 1 67 . 1 1 8 8 LEU CD2 C 13 22.48 0.08 . 2 . . . . . 8 LEU CD2 . 21079 1 68 . 1 1 8 8 LEU CG C 13 26.74 0.08 . 1 . . . . . 8 LEU CG . 21079 1 69 . 1 1 9 9 VAL H H 1 7.96 0.02 . 1 . . . . . 9 VAL H . 21079 1 70 . 1 1 9 9 VAL HA H 1 3.77 0.02 . 1 . . . . . 9 VAL HA . 21079 1 71 . 1 1 9 9 VAL HB H 1 2.21 0.02 . 1 . . . . . 9 VAL HB . 21079 1 72 . 1 1 9 9 VAL HG11 H 1 1.12 0.02 . 2 . . . . . 9 VAL HG1 . 21079 1 73 . 1 1 9 9 VAL HG12 H 1 1.12 0.02 . 2 . . . . . 9 VAL HG1 . 21079 1 74 . 1 1 9 9 VAL HG13 H 1 1.12 0.02 . 2 . . . . . 9 VAL HG1 . 21079 1 75 . 1 1 9 9 VAL HG21 H 1 1.01 0.02 . 2 . . . . . 9 VAL HG2 . 21079 1 76 . 1 1 9 9 VAL HG22 H 1 1.01 0.02 . 2 . . . . . 9 VAL HG2 . 21079 1 77 . 1 1 9 9 VAL HG23 H 1 1.01 0.02 . 2 . . . . . 9 VAL HG2 . 21079 1 78 . 1 1 9 9 VAL CA C 13 65.51 0.08 . 1 . . . . . 9 VAL CA . 21079 1 79 . 1 1 9 9 VAL CB C 13 31.52 0.08 . 1 . . . . . 9 VAL CB . 21079 1 80 . 1 1 9 9 VAL CG1 C 13 21.54 0.08 . 2 . . . . . 9 VAL CG1 . 21079 1 81 . 1 1 9 9 VAL CG2 C 13 20.51 0.08 . 2 . . . . . 9 VAL CG2 . 21079 1 82 . 1 1 10 10 ALA H H 1 8.00 0.02 . 1 . . . . . 10 ALA H . 21079 1 83 . 1 1 10 10 ALA HA H 1 4.20 0.02 . 1 . . . . . 10 ALA HA . 21079 1 84 . 1 1 10 10 ALA HB1 H 1 1.59 0.02 . 1 . . . . . 10 ALA HB . 21079 1 85 . 1 1 10 10 ALA HB2 H 1 1.59 0.02 . 1 . . . . . 10 ALA HB . 21079 1 86 . 1 1 10 10 ALA HB3 H 1 1.59 0.02 . 1 . . . . . 10 ALA HB . 21079 1 87 . 1 1 10 10 ALA CA C 13 54.55 0.08 . 1 . . . . . 10 ALA CA . 21079 1 88 . 1 1 10 10 ALA CB C 13 17.32 0.08 . 1 . . . . . 10 ALA CB . 21079 1 89 . 1 1 11 11 MET H H 1 8.40 0.02 . 1 . . . . . 11 MET H . 21079 1 90 . 1 1 11 11 MET HA H 1 4.18 0.02 . 1 . . . . . 11 MET HA . 21079 1 91 . 1 1 11 11 MET HB2 H 1 2.44 0.02 . 2 . . . . . 11 MET HB2 . 21079 1 92 . 1 1 11 11 MET HB3 H 1 2.42 0.02 . 2 . . . . . 11 MET HB3 . 21079 1 93 . 1 1 11 11 MET HE1 H 1 2.09 0.02 . 1 . . . . . 11 MET HE . 21079 1 94 . 1 1 11 11 MET HE2 H 1 2.09 0.02 . 1 . . . . . 11 MET HE . 21079 1 95 . 1 1 11 11 MET HE3 H 1 2.09 0.02 . 1 . . . . . 11 MET HE . 21079 1 96 . 1 1 11 11 MET HG2 H 1 2.21 0.02 . 2 . . . . . 11 MET HG2 . 21079 1 97 . 1 1 11 11 MET HG3 H 1 2.21 0.02 . 2 . . . . . 11 MET HG3 . 21079 1 98 . 1 1 11 11 MET CA C 13 62.73 0.08 . 1 . . . . . 11 MET CA . 21079 1 99 . 1 1 11 11 MET CB C 13 33.30 0.08 . 1 . . . . . 11 MET CB . 21079 1 100 . 1 1 11 11 MET CE C 13 15.96 0.08 . 1 . . . . . 11 MET CE . 21079 1 101 . 1 1 11 11 MET CG C 13 29.32 0.08 . 1 . . . . . 11 MET CG . 21079 1 102 . 1 1 12 12 GLU H H 1 8.27 0.02 . 1 . . . . . 12 GLU H . 21079 1 103 . 1 1 12 12 GLU HA H 1 4.27 0.02 . 1 . . . . . 12 GLU HA . 21079 1 104 . 1 1 12 12 GLU HB2 H 1 2.20 0.02 . 2 . . . . . 12 GLU HB2 . 21079 1 105 . 1 1 12 12 GLU HB3 H 1 2.14 0.02 . 2 . . . . . 12 GLU HB3 . 21079 1 106 . 1 1 12 12 GLU HG2 H 1 2.45 0.02 . 2 . . . . . 12 GLU HG2 . 21079 1 107 . 1 1 12 12 GLU HG3 H 1 2.38 0.02 . 2 . . . . . 12 GLU HG3 . 21079 1 108 . 1 1 12 12 GLU CA C 13 57.65 0.08 . 1 . . . . . 12 GLU CA . 21079 1 109 . 1 1 12 12 GLU CB C 13 28.62 0.08 . 1 . . . . . 12 GLU CB . 21079 1 110 . 1 1 12 12 GLU CG C 13 35.79 0.08 . 1 . . . . . 12 GLU CG . 21079 1 111 . 1 1 13 13 ASN H H 1 8.11 0.02 . 1 . . . . . 13 ASN H . 21079 1 112 . 1 1 13 13 ASN HA H 1 4.32 0.02 . 1 . . . . . 13 ASN HA . 21079 1 113 . 1 1 13 13 ASN HB2 H 1 2.90 0.02 . 2 . . . . . 13 ASN HB2 . 21079 1 114 . 1 1 13 13 ASN HB3 H 1 2.81 0.02 . 2 . . . . . 13 ASN HB3 . 21079 1 115 . 1 1 13 13 ASN CA C 13 56.26 0.08 . 1 . . . . . 13 ASN CA . 21079 1 116 . 1 1 13 13 ASN CB C 13 37.99 0.08 . 1 . . . . . 13 ASN CB . 21079 1 117 . 1 1 14 14 GLN H H 1 8.00 0.02 . 1 . . . . . 14 GLN H . 21079 1 118 . 1 1 14 14 GLN HA H 1 4.23 0.02 . 1 . . . . . 14 GLN HA . 21079 1 119 . 1 1 14 14 GLN HB2 H 1 2.33 0.02 . 2 . . . . . 14 GLN HB2 . 21079 1 120 . 1 1 14 14 GLN HB3 H 1 2.19 0.02 . 2 . . . . . 14 GLN HB3 . 21079 1 121 . 1 1 14 14 GLN HG2 H 1 2.83 0.02 . 2 . . . . . 14 GLN HG2 . 21079 1 122 . 1 1 14 14 GLN HG3 H 1 2.63 0.02 . 2 . . . . . 14 GLN HG3 . 21079 1 123 . 1 1 14 14 GLN CA C 13 57.91 0.08 . 1 . . . . . 14 GLN CA . 21079 1 124 . 1 1 14 14 GLN CB C 13 32.41 0.08 . 1 . . . . . 14 GLN CB . 21079 1 125 . 1 1 14 14 GLN CG C 13 31.94 0.08 . 1 . . . . . 14 GLN CG . 21079 1 126 . 1 1 15 15 HIS HA H 1 4.66 0.02 . 1 . . . . . 15 HIS HA . 21079 1 127 . 1 1 15 15 HIS HB2 H 1 3.27 0.02 . 2 . . . . . 15 HIS HB2 . 21079 1 128 . 1 1 15 15 HIS HB3 H 1 3.27 0.02 . 2 . . . . . 15 HIS HB3 . 21079 1 129 . 1 1 15 15 HIS CA C 13 53.19 0.08 . 1 . . . . . 15 HIS CA . 21079 1 130 . 1 1 15 15 HIS CB C 13 31.10 0.08 . 1 . . . . . 15 HIS CB . 21079 1 131 . 1 1 16 16 THR HA H 1 4.46 0.02 . 1 . . . . . 16 THR HA . 21079 1 132 . 1 1 16 16 THR HB H 1 4.39 0.02 . 1 . . . . . 16 THR HB . 21079 1 133 . 1 1 16 16 THR HG21 H 1 1.26 0.02 . 1 . . . . . 16 THR HG . 21079 1 134 . 1 1 16 16 THR HG22 H 1 1.26 0.02 . 1 . . . . . 16 THR HG . 21079 1 135 . 1 1 16 16 THR HG23 H 1 1.26 0.02 . 1 . . . . . 16 THR HG . 21079 1 136 . 1 1 16 16 THR CA C 13 61.40 0.08 . 1 . . . . . 16 THR CA . 21079 1 137 . 1 1 16 16 THR CB C 13 69.68 0.08 . 1 . . . . . 16 THR CB . 21079 1 138 . 1 1 16 16 THR CG2 C 13 20.79 0.08 . 1 . . . . . 16 THR CG2 . 21079 1 139 . 1 1 17 17 ILE HA H 1 4.06 0.02 . 1 . . . . . 17 ILE HA . 21079 1 140 . 1 1 17 17 ILE HB H 1 1.92 0.02 . 1 . . . . . 17 ILE HB . 21079 1 141 . 1 1 17 17 ILE HD11 H 1 0.95 0.02 . 1 . . . . . 17 ILE HD1 . 21079 1 142 . 1 1 17 17 ILE HD12 H 1 0.95 0.02 . 1 . . . . . 17 ILE HD1 . 21079 1 143 . 1 1 17 17 ILE HD13 H 1 0.95 0.02 . 1 . . . . . 17 ILE HD1 . 21079 1 144 . 1 1 17 17 ILE HG12 H 1 1.57 0.02 . 2 . . . . . 17 ILE HG12 . 21079 1 145 . 1 1 17 17 ILE HG13 H 1 1.19 0.02 . 2 . . . . . 17 ILE HG13 . 21079 1 146 . 1 1 17 17 ILE HG21 H 1 0.98 0.02 . 1 . . . . . 17 ILE HG2 . 21079 1 147 . 1 1 17 17 ILE HG22 H 1 0.98 0.02 . 1 . . . . . 17 ILE HG2 . 21079 1 148 . 1 1 17 17 ILE HG23 H 1 0.98 0.02 . 1 . . . . . 17 ILE HG2 . 21079 1 149 . 1 1 17 17 ILE CA C 13 56.88 0.08 . 1 . . . . . 17 ILE CA . 21079 1 150 . 1 1 17 17 ILE CB C 13 39.35 0.08 . 1 . . . . . 17 ILE CB . 21079 1 151 . 1 1 17 17 ILE CD1 C 13 12.97 0.08 . 1 . . . . . 17 ILE CD1 . 21079 1 152 . 1 1 17 17 ILE CG1 C 13 26.75 0.08 . 1 . . . . . 17 ILE CG1 . 21079 1 153 . 1 1 17 17 ILE CG2 C 13 17.45 0.08 . 1 . . . . . 17 ILE CG2 . 21079 1 stop_ save_