data_26036 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26036 _Entry.Title ; KYE21 structure in LPS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-18 _Entry.Accession_date 2016-05-06 _Entry.Last_release_date 2016-05-06 _Entry.Original_release_date 2016-05-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Aritreyee Datta . . . . 26036 2 Anirban Bhunia . . . . 26036 3 Martin Malmsten . . . . 26036 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' . 26036 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide structure in LPS' . 26036 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26036 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 157 26036 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-04-06 2016-04-18 update BMRB 'update entry citation' 26036 1 . . 2017-02-23 2016-04-18 original author 'original release' 26036 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26037 'RWS21 structure in LPS' 26036 BMRB 26038 'WWWKYE21 structure in LPS' 26036 PDB 2NCU 'BMRB Entry Tracking System' 26036 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26036 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28303012 _Citation.Full_citation . _Citation.Title ; Tryptophan end-tagging for promoted lipopolysaccharide interactions and anti-inflammatory effects. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 212 _Citation.Page_last 212 _Citation.Year 2017 _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 Shalini Singh S. . . . 26036 1 2 Aritreyee Datta A. . . . 26036 1 3 Artur Schmidtchen A. . . . 26036 1 4 Anirban Bhunia A. . . . 26036 1 5 Martin Malmsten M. . . . 26036 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26036 _Assembly.ID 1 _Assembly.Name 'KYE21 in LPS' _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 entity 1 $entity A . yes native no no . . . 26036 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26036 _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 ; KYEITTIHNLFRKLTHRLFR R ; _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 21 _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 2751.312 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 26036 1 2 2 TYR . 26036 1 3 3 GLU . 26036 1 4 4 ILE . 26036 1 5 5 THR . 26036 1 6 6 THR . 26036 1 7 7 ILE . 26036 1 8 8 HIS . 26036 1 9 9 ASN . 26036 1 10 10 LEU . 26036 1 11 11 PHE . 26036 1 12 12 ARG . 26036 1 13 13 LYS . 26036 1 14 14 LEU . 26036 1 15 15 THR . 26036 1 16 16 HIS . 26036 1 17 17 ARG . 26036 1 18 18 LEU . 26036 1 19 19 PHE . 26036 1 20 20 ARG . 26036 1 21 21 ARG . 26036 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 . LYS 1 1 26036 1 . TYR 2 2 26036 1 . GLU 3 3 26036 1 . ILE 4 4 26036 1 . THR 5 5 26036 1 . THR 6 6 26036 1 . ILE 7 7 26036 1 . HIS 8 8 26036 1 . ASN 9 9 26036 1 . LEU 10 10 26036 1 . PHE 11 11 26036 1 . ARG 12 12 26036 1 . LYS 13 13 26036 1 . LEU 14 14 26036 1 . THR 15 15 26036 1 . HIS 16 16 26036 1 . ARG 17 17 26036 1 . LEU 18 18 26036 1 . PHE 19 19 26036 1 . ARG 20 20 26036 1 . ARG 21 21 26036 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 26036 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 26036 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 26036 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26036 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26036 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . protein 1 . . mM . . . . 26036 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 26036 1 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 26036 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26036 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 26036 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 26036 _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 'ionic strength' 0.01 . M 26036 1 pH 4.5 . pH 26036 1 pressure 1 . atm 26036 1 temperature 298 . K 26036 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 26036 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 26036 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26036 1 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 26036 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26036 _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 Bruker 'Avance III' . 700 . . . 26036 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 26036 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26036 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26036 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 26036 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 26036 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 26036 _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 TOCSY' 1 $sample_1 isotropic 26036 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 26036 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 LYS HA H 1 3.976 0.002 . 1 . . . A 1 LYS HA . 26036 1 2 . 1 1 1 1 LYS HB2 H 1 1.832 0.004 . 2 . . . A 1 LYS HB2 . 26036 1 3 . 1 1 1 1 LYS HB3 H 1 1.832 0.004 . 2 . . . A 1 LYS HB3 . 26036 1 4 . 1 1 2 2 TYR H H 1 8.705 0.003 . 1 . . . A 2 TYR H . 26036 1 5 . 1 1 2 2 TYR HA H 1 4.587 0.002 . 1 . . . A 2 TYR HA . 26036 1 6 . 1 1 2 2 TYR HD1 H 1 7.119 0.004 . 3 . . . A 2 TYR HD1 . 26036 1 7 . 1 1 2 2 TYR HD2 H 1 7.119 0.004 . 3 . . . A 2 TYR HD2 . 26036 1 8 . 1 1 2 2 TYR HE1 H 1 6.830 0.002 . 3 . . . A 2 TYR HE1 . 26036 1 9 . 1 1 2 2 TYR HE2 H 1 6.830 0.002 . 3 . . . A 2 TYR HE2 . 26036 1 10 . 1 1 3 3 GLU H H 1 8.361 0.002 . 1 . . . A 3 GLU H . 26036 1 11 . 1 1 3 3 GLU HA H 1 4.348 0.002 . 1 . . . A 3 GLU HA . 26036 1 12 . 1 1 3 3 GLU HB2 H 1 1.974 0.003 . 1 . . . A 3 GLU HB2 . 26036 1 13 . 1 1 3 3 GLU HB3 H 1 1.854 0.002 . 1 . . . A 3 GLU HB3 . 26036 1 14 . 1 1 3 3 GLU HG2 H 1 2.272 0.001 . 2 . . . A 3 GLU HG2 . 26036 1 15 . 1 1 3 3 GLU HG3 H 1 2.272 0.001 . 2 . . . A 3 GLU HG3 . 26036 1 16 . 1 1 4 4 ILE H H 1 8.281 0.002 . 1 . . . A 4 ILE H . 26036 1 17 . 1 1 4 4 ILE HA H 1 4.160 0.002 . 1 . . . A 4 ILE HA . 26036 1 18 . 1 1 4 4 ILE HB H 1 1.853 0.001 . 1 . . . A 4 ILE HB . 26036 1 19 . 1 1 4 4 ILE HG12 H 1 1.493 0.002 . 1 . . . A 4 ILE HG12 . 26036 1 20 . 1 1 4 4 ILE HG13 H 1 1.204 0.002 . 1 . . . A 4 ILE HG13 . 26036 1 21 . 1 1 4 4 ILE HG21 H 1 0.912 0.002 . 4 . . . A 4 ILE HG21 . 26036 1 22 . 1 1 4 4 ILE HG22 H 1 0.912 0.002 . 4 . . . A 4 ILE HG22 . 26036 1 23 . 1 1 4 4 ILE HG23 H 1 0.912 0.002 . 4 . . . A 4 ILE HG23 . 26036 1 24 . 1 1 4 4 ILE HD11 H 1 0.862 0.002 . 4 . . . A 4 ILE HD11 . 26036 1 25 . 1 1 4 4 ILE HD12 H 1 0.862 0.002 . 4 . . . A 4 ILE HD12 . 26036 1 26 . 1 1 4 4 ILE HD13 H 1 0.862 0.002 . 4 . . . A 4 ILE HD13 . 26036 1 27 . 1 1 5 5 THR H H 1 8.251 0.001 . 1 . . . A 5 THR H . 26036 1 28 . 1 1 5 5 THR HA H 1 4.416 0.002 . 1 . . . A 5 THR HA . 26036 1 29 . 1 1 5 5 THR HB H 1 4.247 0.002 . 1 . . . A 5 THR HB . 26036 1 30 . 1 1 5 5 THR HG21 H 1 1.195 0.001 . 1 . . . A 5 THR HG21 . 26036 1 31 . 1 1 5 5 THR HG22 H 1 1.195 0.001 . 1 . . . A 5 THR HG22 . 26036 1 32 . 1 1 5 5 THR HG23 H 1 1.195 0.001 . 1 . . . A 5 THR HG23 . 26036 1 33 . 1 1 6 6 THR H H 1 8.157 0.001 . 1 . . . A 6 THR H . 26036 1 34 . 1 1 6 6 THR HA H 1 4.337 0.002 . 1 . . . A 6 THR HA . 26036 1 35 . 1 1 6 6 THR HB H 1 4.191 0.002 . 1 . . . A 6 THR HB . 26036 1 36 . 1 1 6 6 THR HG21 H 1 1.141 0.001 . 1 . . . A 6 THR HG21 . 26036 1 37 . 1 1 6 6 THR HG22 H 1 1.141 0.001 . 1 . . . A 6 THR HG22 . 26036 1 38 . 1 1 6 6 THR HG23 H 1 1.141 0.001 . 1 . . . A 6 THR HG23 . 26036 1 39 . 1 1 7 7 ILE H H 1 8.071 0.002 . 1 . . . A 7 ILE H . 26036 1 40 . 1 1 7 7 ILE HA H 1 4.097 0.002 . 1 . . . A 7 ILE HA . 26036 1 41 . 1 1 7 7 ILE HB H 1 1.807 0.001 . 1 . . . A 7 ILE HB . 26036 1 42 . 1 1 7 7 ILE HG12 H 1 1.372 0.002 . 1 . . . A 7 ILE HG12 . 26036 1 43 . 1 1 7 7 ILE HG13 H 1 1.142 0.002 . 1 . . . A 7 ILE HG13 . 26036 1 44 . 1 1 7 7 ILE HG21 H 1 0.909 0.002 . 4 . . . A 7 ILE HG21 . 26036 1 45 . 1 1 7 7 ILE HG22 H 1 0.909 0.002 . 4 . . . A 7 ILE HG22 . 26036 1 46 . 1 1 7 7 ILE HG23 H 1 0.909 0.002 . 4 . . . A 7 ILE HG23 . 26036 1 47 . 1 1 7 7 ILE HD11 H 1 0.834 0.002 . 4 . . . A 7 ILE HD11 . 26036 1 48 . 1 1 7 7 ILE HD12 H 1 0.834 0.002 . 4 . . . A 7 ILE HD12 . 26036 1 49 . 1 1 7 7 ILE HD13 H 1 0.834 0.002 . 4 . . . A 7 ILE HD13 . 26036 1 50 . 1 1 8 8 HIS H H 1 8.574 0.001 . 1 . . . A 8 HIS H . 26036 1 51 . 1 1 8 8 HIS HA H 1 4.718 0.001 . 1 . . . A 8 HIS HA . 26036 1 52 . 1 1 8 8 HIS HB2 H 1 3.247 0.001 . 1 . . . A 8 HIS HB2 . 26036 1 53 . 1 1 8 8 HIS HB3 H 1 3.140 0.002 . 1 . . . A 8 HIS HB3 . 26036 1 54 . 1 1 9 9 ASN H H 1 8.446 0.001 . 1 . . . A 9 ASN H . 26036 1 55 . 1 1 9 9 ASN HA H 1 4.633 0.003 . 1 . . . A 9 ASN HA . 26036 1 56 . 1 1 9 9 ASN HB2 H 1 2.735 0.001 . 2 . . . A 9 ASN HB2 . 26036 1 57 . 1 1 9 9 ASN HB3 H 1 2.735 0.001 . 2 . . . A 9 ASN HB3 . 26036 1 58 . 1 1 9 9 ASN HD21 H 1 6.921 0.002 . 1 . . . A 9 ASN HD21 . 26036 1 59 . 1 1 9 9 ASN HD22 H 1 7.599 0.002 . 1 . . . A 9 ASN HD22 . 26036 1 60 . 1 1 10 10 LEU H H 1 8.225 0.002 . 1 . . . A 10 LEU H . 26036 1 61 . 1 1 10 10 LEU HA H 1 4.243 0.003 . 1 . . . A 10 LEU HA . 26036 1 62 . 1 1 10 10 LEU HB2 H 1 1.513 0.002 . 2 . . . A 10 LEU HB2 . 26036 1 63 . 1 1 10 10 LEU HB3 H 1 1.513 0.002 . 2 . . . A 10 LEU HB3 . 26036 1 64 . 1 1 10 10 LEU HG H 1 1.485 0.003 . 1 . . . A 10 LEU HG . 26036 1 65 . 1 1 10 10 LEU HD11 H 1 0.881 0.001 . 2 . . . A 10 LEU HD11 . 26036 1 66 . 1 1 10 10 LEU HD12 H 1 0.881 0.001 . 2 . . . A 10 LEU HD12 . 26036 1 67 . 1 1 10 10 LEU HD13 H 1 0.881 0.001 . 2 . . . A 10 LEU HD13 . 26036 1 68 . 1 1 10 10 LEU HD21 H 1 0.881 0.001 . 2 . . . A 10 LEU HD21 . 26036 1 69 . 1 1 10 10 LEU HD22 H 1 0.881 0.001 . 2 . . . A 10 LEU HD22 . 26036 1 70 . 1 1 10 10 LEU HD23 H 1 0.881 0.001 . 2 . . . A 10 LEU HD23 . 26036 1 71 . 1 1 11 11 PHE H H 1 8.195 0.002 . 1 . . . A 11 PHE H . 26036 1 72 . 1 1 11 11 PHE HA H 1 4.586 0.002 . 1 . . . A 11 PHE HA . 26036 1 73 . 1 1 11 11 PHE HB2 H 1 3.138 0.002 . 1 . . . A 11 PHE HB2 . 26036 1 74 . 1 1 11 11 PHE HB3 H 1 3.038 0.002 . 1 . . . A 11 PHE HB3 . 26036 1 75 . 1 1 11 11 PHE HD1 H 1 7.245 0.002 . 3 . . . A 11 PHE HD1 . 26036 1 76 . 1 1 11 11 PHE HD2 H 1 7.245 0.002 . 3 . . . A 11 PHE HD2 . 26036 1 77 . 1 1 11 11 PHE HE1 H 1 7.346 0.002 . 3 . . . A 11 PHE HE1 . 26036 1 78 . 1 1 11 11 PHE HE2 H 1 7.346 0.002 . 3 . . . A 11 PHE HE2 . 26036 1 79 . 1 1 12 12 ARG H H 1 8.055 0.003 . 1 . . . A 12 ARG H . 26036 1 80 . 1 1 12 12 ARG HA H 1 4.251 0.011 . 1 . . . A 12 ARG HA . 26036 1 81 . 1 1 12 12 ARG HB2 H 1 1.779 0.005 . 1 . . . A 12 ARG HB2 . 26036 1 82 . 1 1 12 12 ARG HB3 H 1 1.711 0.002 . 1 . . . A 12 ARG HB3 . 26036 1 83 . 1 1 12 12 ARG HG2 H 1 1.555 0.003 . 2 . . . A 12 ARG HG2 . 26036 1 84 . 1 1 12 12 ARG HG3 H 1 1.555 0.003 . 2 . . . A 12 ARG HG3 . 26036 1 85 . 1 1 12 12 ARG HD2 H 1 3.156 0.003 . 2 . . . A 12 ARG HD2 . 26036 1 86 . 1 1 12 12 ARG HD3 H 1 3.156 0.003 . 2 . . . A 12 ARG HD3 . 26036 1 87 . 1 1 13 13 LYS H H 1 8.328 0.002 . 1 . . . A 13 LYS H . 26036 1 88 . 1 1 13 13 LYS HA H 1 4.334 0.004 . 1 . . . A 13 LYS HA . 26036 1 89 . 1 1 13 13 LYS HB2 H 1 1.809 0.001 . 1 . . . A 13 LYS HB2 . 26036 1 90 . 1 1 13 13 LYS HB3 H 1 1.727 0.001 . 1 . . . A 13 LYS HB3 . 26036 1 91 . 1 1 13 13 LYS HG2 H 1 1.475 0.003 . 2 . . . A 13 LYS HG2 . 26036 1 92 . 1 1 13 13 LYS HG3 H 1 1.475 0.003 . 2 . . . A 13 LYS HG3 . 26036 1 93 . 1 1 13 13 LYS HD2 H 1 1.631 0.004 . 2 . . . A 13 LYS HD2 . 26036 1 94 . 1 1 13 13 LYS HD3 H 1 1.631 0.004 . 2 . . . A 13 LYS HD3 . 26036 1 95 . 1 1 14 14 LEU H H 1 8.225 0.002 . 1 . . . A 14 LEU H . 26036 1 96 . 1 1 14 14 LEU HA H 1 4.405 0.003 . 1 . . . A 14 LEU HA . 26036 1 97 . 1 1 14 14 LEU HB2 H 1 1.556 0.002 . 2 . . . A 14 LEU HB2 . 26036 1 98 . 1 1 14 14 LEU HB3 H 1 1.556 0.002 . 2 . . . A 14 LEU HB3 . 26036 1 99 . 1 1 14 14 LEU HG H 1 1.480 0.003 . 1 . . . A 14 LEU HG . 26036 1 100 . 1 1 14 14 LEU HD11 H 1 0.876 0.001 . 2 . . . A 14 LEU HD11 . 26036 1 101 . 1 1 14 14 LEU HD12 H 1 0.876 0.001 . 2 . . . A 14 LEU HD12 . 26036 1 102 . 1 1 14 14 LEU HD13 H 1 0.876 0.001 . 2 . . . A 14 LEU HD13 . 26036 1 103 . 1 1 14 14 LEU HD21 H 1 0.876 0.001 . 2 . . . A 14 LEU HD21 . 26036 1 104 . 1 1 14 14 LEU HD22 H 1 0.876 0.001 . 2 . . . A 14 LEU HD22 . 26036 1 105 . 1 1 14 14 LEU HD23 H 1 0.876 0.001 . 2 . . . A 14 LEU HD23 . 26036 1 106 . 1 1 15 15 THR H H 1 8.110 0.001 . 1 . . . A 15 THR H . 26036 1 107 . 1 1 15 15 THR HA H 1 4.296 0.002 . 1 . . . A 15 THR HA . 26036 1 108 . 1 1 15 15 THR HB H 1 4.146 0.002 . 1 . . . A 15 THR HB . 26036 1 109 . 1 1 15 15 THR HG21 H 1 1.152 0.001 . 1 . . . A 15 THR HG21 . 26036 1 110 . 1 1 15 15 THR HG22 H 1 1.152 0.001 . 1 . . . A 15 THR HG22 . 26036 1 111 . 1 1 15 15 THR HG23 H 1 1.152 0.001 . 1 . . . A 15 THR HG23 . 26036 1 112 . 1 1 16 16 HIS H H 1 8.488 0.003 . 1 . . . A 16 HIS H . 26036 1 113 . 1 1 16 16 HIS HA H 1 4.722 0.001 . 1 . . . A 16 HIS HA . 26036 1 114 . 1 1 16 16 HIS HB2 H 1 3.269 0.001 . 1 . . . A 16 HIS HB2 . 26036 1 115 . 1 1 16 16 HIS HB3 H 1 3.148 0.002 . 1 . . . A 16 HIS HB3 . 26036 1 116 . 1 1 17 17 ARG H H 1 8.430 0.003 . 1 . . . A 17 ARG H . 26036 1 117 . 1 1 17 17 ARG HA H 1 4.263 0.002 . 1 . . . A 17 ARG HA . 26036 1 118 . 1 1 17 17 ARG HB2 H 1 1.713 0.003 . 2 . . . A 17 ARG HB2 . 26036 1 119 . 1 1 17 17 ARG HB3 H 1 1.713 0.003 . 2 . . . A 17 ARG HB3 . 26036 1 120 . 1 1 17 17 ARG HG2 H 1 1.546 0.003 . 2 . . . A 17 ARG HG2 . 26036 1 121 . 1 1 17 17 ARG HG3 H 1 1.546 0.003 . 2 . . . A 17 ARG HG3 . 26036 1 122 . 1 1 17 17 ARG HD2 H 1 3.151 0.003 . 2 . . . A 17 ARG HD2 . 26036 1 123 . 1 1 17 17 ARG HD3 H 1 3.151 0.003 . 2 . . . A 17 ARG HD3 . 26036 1 124 . 1 1 18 18 LEU H H 1 8.261 0.002 . 1 . . . A 18 LEU H . 26036 1 125 . 1 1 18 18 LEU HA H 1 4.337 0.003 . 1 . . . A 18 LEU HA . 26036 1 126 . 1 1 18 18 LEU HB2 H 1 1.456 0.002 . 2 . . . A 18 LEU HB2 . 26036 1 127 . 1 1 18 18 LEU HB3 H 1 1.456 0.002 . 2 . . . A 18 LEU HB3 . 26036 1 128 . 1 1 18 18 LEU HG H 1 1.405 0.003 . 1 . . . A 18 LEU HG . 26036 1 129 . 1 1 18 18 LEU HD11 H 1 0.878 0.001 . 2 . . . A 18 LEU HD11 . 26036 1 130 . 1 1 18 18 LEU HD12 H 1 0.878 0.001 . 2 . . . A 18 LEU HD12 . 26036 1 131 . 1 1 18 18 LEU HD13 H 1 0.878 0.001 . 2 . . . A 18 LEU HD13 . 26036 1 132 . 1 1 18 18 LEU HD21 H 1 0.878 0.001 . 2 . . . A 18 LEU HD21 . 26036 1 133 . 1 1 18 18 LEU HD22 H 1 0.878 0.001 . 2 . . . A 18 LEU HD22 . 26036 1 134 . 1 1 18 18 LEU HD23 H 1 0.878 0.001 . 2 . . . A 18 LEU HD23 . 26036 1 135 . 1 1 19 19 PHE H H 1 8.314 0.003 . 1 . . . A 19 PHE H . 26036 1 136 . 1 1 19 19 PHE HA H 1 4.624 0.004 . 1 . . . A 19 PHE HA . 26036 1 137 . 1 1 19 19 PHE HB2 H 1 3.095 0.002 . 1 . . . A 19 PHE HB2 . 26036 1 138 . 1 1 19 19 PHE HB3 H 1 3.011 0.002 . 1 . . . A 19 PHE HB3 . 26036 1 139 . 1 1 19 19 PHE HD1 H 1 7.228 0.002 . 3 . . . A 19 PHE HD1 . 26036 1 140 . 1 1 19 19 PHE HD2 H 1 7.228 0.002 . 3 . . . A 19 PHE HD2 . 26036 1 141 . 1 1 19 19 PHE HE1 H 1 7.320 0.002 . 3 . . . A 19 PHE HE1 . 26036 1 142 . 1 1 19 19 PHE HE2 H 1 7.320 0.002 . 3 . . . A 19 PHE HE2 . 26036 1 143 . 1 1 20 20 ARG H H 1 8.222 0.003 . 1 . . . A 20 ARG H . 26036 1 144 . 1 1 20 20 ARG HA H 1 4.300 0.002 . 1 . . . A 20 ARG HA . 26036 1 145 . 1 1 20 20 ARG HB2 H 1 1.819 0.003 . 1 . . . A 20 ARG HB2 . 26036 1 146 . 1 1 20 20 ARG HB3 H 1 1.708 0.002 . 1 . . . A 20 ARG HB3 . 26036 1 147 . 1 1 20 20 ARG HG2 H 1 1.570 0.003 . 2 . . . A 20 ARG HG2 . 26036 1 148 . 1 1 20 20 ARG HG3 H 1 1.570 0.003 . 2 . . . A 20 ARG HG3 . 26036 1 149 . 1 1 20 20 ARG HD2 H 1 3.168 0.003 . 2 . . . A 20 ARG HD2 . 26036 1 150 . 1 1 20 20 ARG HD3 H 1 3.168 0.003 . 2 . . . A 20 ARG HD3 . 26036 1 151 . 1 1 21 21 ARG HA H 1 4.132 0.002 . 1 . . . A 21 ARG HA . 26036 1 152 . 1 1 21 21 ARG HB2 H 1 1.828 0.003 . 1 . . . A 21 ARG HB2 . 26036 1 153 . 1 1 21 21 ARG HB3 H 1 1.710 0.002 . 1 . . . A 21 ARG HB3 . 26036 1 154 . 1 1 21 21 ARG HG2 H 1 1.606 0.003 . 2 . . . A 21 ARG HG2 . 26036 1 155 . 1 1 21 21 ARG HG3 H 1 1.606 0.003 . 2 . . . A 21 ARG HG3 . 26036 1 156 . 1 1 21 21 ARG HD2 H 1 3.172 0.003 . 2 . . . A 21 ARG HD2 . 26036 1 157 . 1 1 21 21 ARG HD3 H 1 3.172 0.003 . 2 . . . A 21 ARG HD3 . 26036 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 21 26036 1 1 22 26036 1 1 23 26036 1 1 24 26036 1 1 25 26036 1 1 26 26036 1 2 44 26036 1 2 45 26036 1 2 46 26036 1 2 47 26036 1 2 48 26036 1 2 49 26036 1 stop_ save_