data_30110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30110 _Entry.Title ; NMR structure of human antimicrobial peptide KAMP-19 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-16 _Entry.Accession_date 2016-06-16 _Entry.Last_release_date 2016-11-17 _Entry.Original_release_date 2016-11-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 G. Wang G. . . . 30110 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Keratin 6A fragment' . 30110 'non-alpha beta structure' . 30110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 30110 '15N chemical shifts' 18 30110 '1H chemical shifts' 109 30110 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 . . 2017-02-23 2016-06-16 update BMRB 'update entry citation' 30110 1 . . 2016-11-17 2016-06-16 original author 'original release' 30110 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5KI0 'BMRB Entry Tracking System' 30110 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30110 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27891122 _Citation.Full_citation . _Citation.Title ; Membrane-Active Epithelial Keratin 6A Fragments (KAMPs) Are Unique Human Antimicrobial Peptides with a Non-AlphaBeta Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front Microbiol' _Citation.Journal_name_full 'Frontiers in microbiology' _Citation.Journal_volume 7 _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 1799 _Citation.Page_last 1799 _Citation.Year 2016 _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 Judy Lee J. T. . . 30110 1 2 Guangshun Wang G. . . . 30110 1 3 'Yu Tong' Tam Y. T. . . 30110 1 4 Connie Tam C. . . . 30110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30110 _Assembly.ID 1 _Assembly.Name 'Antimicrobial peptide KAMP-19' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 1 $entity_1 A A yes . . . . . . 30110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30110 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Antimicrobial peptide KAMP-19' _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 ; RAIGGGLSSVGGGSSTIKY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1768.971 _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 ARG . 30110 1 2 2 ALA . 30110 1 3 3 ILE . 30110 1 4 4 GLY . 30110 1 5 5 GLY . 30110 1 6 6 GLY . 30110 1 7 7 LEU . 30110 1 8 8 SER . 30110 1 9 9 SER . 30110 1 10 10 VAL . 30110 1 11 11 GLY . 30110 1 12 12 GLY . 30110 1 13 13 GLY . 30110 1 14 14 SER . 30110 1 15 15 SER . 30110 1 16 16 THR . 30110 1 17 17 ILE . 30110 1 18 18 LYS . 30110 1 19 19 TYR . 30110 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 . ARG 1 1 30110 1 . ALA 2 2 30110 1 . ILE 3 3 30110 1 . GLY 4 4 30110 1 . GLY 5 5 30110 1 . GLY 6 6 30110 1 . LEU 7 7 30110 1 . SER 8 8 30110 1 . SER 9 9 30110 1 . VAL 10 10 30110 1 . GLY 11 11 30110 1 . GLY 12 12 30110 1 . GLY 13 13 30110 1 . SER 14 14 30110 1 . SER 15 15 30110 1 . THR 16 16 30110 1 . ILE 17 17 30110 1 . LYS 18 18 30110 1 . TYR 19 19 30110 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 30110 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo Sapiens . . . . . . . . . . . . . 30110 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 30110 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30110 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30110 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '3.4 mM KAMP-19, 90% H2O/10% D2O' _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 KAMP-19 'natural abundance' . . 1 $entity_1 . . 3.4 . . mM . . . . 30110 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30110 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30110 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 30110 _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 5.4 0.1 pH 30110 1 pressure 1 0.01 atm 30110 1 temperature 298 0.2 K 30110 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30110 _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' . . 30110 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30110 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30110 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 30110 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30110 2 'peak picking' 30110 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30110 _Software.ID 3 _Software.Name XPLOR-NIH _Software.Version 1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G. Marius Clore (NIH)' . . 30110 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30110 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30110 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _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 30110 _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 NMR_spectrometer_1 Varian INOVA . 600 . . . 30110 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 30110 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30110 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30110 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30110 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30110 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30110 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30110 _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 DSS 'methyl carbons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 30110 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.00 external indirect 0.101329118 . . . . . 30110 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30110 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 NOESY' . . . 30110 1 2 '2D DQF-COSY' . . . 30110 1 3 '2D 1H-1H TOCSY' . . . 30110 1 4 '2D 1H-15N HSQC' . . . 30110 1 5 '2D 1H-13C HSQC' . . . 30110 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 $software_2 . . 30110 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 ARG HA H 1 4.0920 0.01 . . . . . A 1 ARG HA . 30110 1 2 . 1 1 1 1 ARG HB2 H 1 2.0015 0.01 . . . . . A 1 ARG HB2 . 30110 1 3 . 1 1 1 1 ARG HB3 H 1 2.0015 0.01 . . . . . A 1 ARG HB3 . 30110 1 4 . 1 1 1 1 ARG HG2 H 1 1.7375 0.01 . . . . . A 1 ARG HG2 . 30110 1 5 . 1 1 1 1 ARG HG3 H 1 1.7375 0.01 . . . . . A 1 ARG HG3 . 30110 1 6 . 1 1 1 1 ARG HD2 H 1 3.2210 0.01 . . . . . A 1 ARG HD2 . 30110 1 7 . 1 1 1 1 ARG HE H 1 7.2213 0.01 . . . . . A 1 ARG HE . 30110 1 8 . 1 1 1 1 ARG CA C 13 55.7202 0.1 . . . . . A 1 ARG CA . 30110 1 9 . 1 1 1 1 ARG CB C 13 30.8956 0.1 . . . . . A 1 ARG CB . 30110 1 10 . 1 1 1 1 ARG CG C 13 26.9022 0.1 . . . . . A 1 ARG CG . 30110 1 11 . 1 1 1 1 ARG CD C 13 43.3560 0.1 . . . . . A 1 ARG CD . 30110 1 12 . 1 1 2 2 ALA H H 1 8.5881 0.01 . . . . . A 2 ALA H . 30110 1 13 . 1 1 2 2 ALA HA H 1 4.4655 0.01 . . . . . A 2 ALA HA . 30110 1 14 . 1 1 2 2 ALA HB1 H 1 1.4155 0.01 . . . . . A 2 ALA HB1 . 30110 1 15 . 1 1 2 2 ALA HB2 H 1 1.4155 0.01 . . . . . A 2 ALA HB2 . 30110 1 16 . 1 1 2 2 ALA HB3 H 1 1.4155 0.01 . . . . . A 2 ALA HB3 . 30110 1 17 . 1 1 2 2 ALA CA C 13 53.0141 0.1 . . . . . A 2 ALA CA . 30110 1 18 . 1 1 2 2 ALA CB C 13 19.5781 0.1 . . . . . A 2 ALA CB . 30110 1 19 . 1 1 2 2 ALA N N 15 125.8621 0.2 . . . . . A 2 ALA N . 30110 1 20 . 1 1 3 3 ILE H H 1 7.9227 0.01 . . . . . A 3 ILE H . 30110 1 21 . 1 1 3 3 ILE HA H 1 4.1890 0.01 . . . . . A 3 ILE HA . 30110 1 22 . 1 1 3 3 ILE HB H 1 1.9080 0.01 . . . . . A 3 ILE HB . 30110 1 23 . 1 1 3 3 ILE HG12 H 1 1.2040 0.01 . . . . . A 3 ILE HG12 . 30110 1 24 . 1 1 3 3 ILE HG13 H 1 1.2040 0.01 . . . . . A 3 ILE HG13 . 30110 1 25 . 1 1 3 3 ILE HG21 H 1 0.9345 0.01 . . . . . A 3 ILE HG21 . 30110 1 26 . 1 1 3 3 ILE HG22 H 1 0.9345 0.01 . . . . . A 3 ILE HG22 . 30110 1 27 . 1 1 3 3 ILE HG23 H 1 0.9345 0.01 . . . . . A 3 ILE HG23 . 30110 1 28 . 1 1 3 3 ILE HD11 H 1 0.9030 0.01 . . . . . A 3 ILE HD11 . 30110 1 29 . 1 1 3 3 ILE HD12 H 1 0.9030 0.01 . . . . . A 3 ILE HD12 . 30110 1 30 . 1 1 3 3 ILE HD13 H 1 0.9030 0.01 . . . . . A 3 ILE HD13 . 30110 1 31 . 1 1 3 3 ILE CA C 13 61.5414 0.1 . . . . . A 3 ILE CA . 30110 1 32 . 1 1 3 3 ILE CB C 13 38.8191 0.1 . . . . . A 3 ILE CB . 30110 1 33 . 1 1 3 3 ILE CG2 C 13 17.7892 0.1 . . . . . A 3 ILE CG2 . 30110 1 34 . 1 1 3 3 ILE CD1 C 13 13.4663 0.1 . . . . . A 3 ILE CD1 . 30110 1 35 . 1 1 3 3 ILE N N 15 118.5758 0.2 . . . . . A 3 ILE N . 30110 1 36 . 1 1 4 4 GLY H H 1 8.3368 0.01 . . . . . A 4 GLY H . 30110 1 37 . 1 1 4 4 GLY HA2 H 1 3.8800 0.01 . . . . . A 4 GLY HA2 . 30110 1 38 . 1 1 4 4 GLY HA3 H 1 3.8535 0.01 . . . . . A 4 GLY HA3 . 30110 1 39 . 1 1 4 4 GLY CA C 13 45.9237 0.1 . . . . . A 4 GLY CA . 30110 1 40 . 1 1 4 4 GLY N N 15 111.8599 0.2 . . . . . A 4 GLY N . 30110 1 41 . 1 1 5 5 GLY H H 1 8.2902 0.01 . . . . . A 5 GLY H . 30110 1 42 . 1 1 5 5 GLY HA2 H 1 3.9830 0.01 . . . . . A 5 GLY HA2 . 30110 1 43 . 1 1 5 5 GLY CA C 13 45.8349 0.1 . . . . . A 5 GLY CA . 30110 1 44 . 1 1 5 5 GLY N N 15 109.0190 0.2 . . . . . A 5 GLY N . 30110 1 45 . 1 1 6 6 GLY H H 1 8.3625 0.01 . . . . . A 6 GLY H . 30110 1 46 . 1 1 6 6 GLY HA2 H 1 4.0010 0.01 . . . . . A 6 GLY HA2 . 30110 1 47 . 1 1 6 6 GLY CA C 13 45.7928 0.1 . . . . . A 6 GLY CA . 30110 1 48 . 1 1 6 6 GLY N N 15 109.2462 0.2 . . . . . A 6 GLY N . 30110 1 49 . 1 1 7 7 LEU H H 1 8.1052 0.01 . . . . . A 7 LEU H . 30110 1 50 . 1 1 7 7 LEU HA H 1 4.2750 0.01 . . . . . A 7 LEU HA . 30110 1 51 . 1 1 7 7 LEU HB2 H 1 1.7820 0.01 . . . . . A 7 LEU HB2 . 30110 1 52 . 1 1 7 7 LEU HB3 H 1 1.6395 0.01 . . . . . A 7 LEU HB3 . 30110 1 53 . 1 1 7 7 LEU HD11 H 1 0.9615 0.01 . . . . . A 7 LEU HD11 . 30110 1 54 . 1 1 7 7 LEU HD12 H 1 0.9615 0.01 . . . . . A 7 LEU HD12 . 30110 1 55 . 1 1 7 7 LEU HD13 H 1 0.9615 0.01 . . . . . A 7 LEU HD13 . 30110 1 56 . 1 1 7 7 LEU HD21 H 1 0.8995 0.01 . . . . . A 7 LEU HD21 . 30110 1 57 . 1 1 7 7 LEU HD22 H 1 0.8995 0.01 . . . . . A 7 LEU HD22 . 30110 1 58 . 1 1 7 7 LEU HD23 H 1 0.8995 0.01 . . . . . A 7 LEU HD23 . 30110 1 59 . 1 1 7 7 LEU CA C 13 56.4898 0.1 . . . . . A 7 LEU CA . 30110 1 60 . 1 1 7 7 LEU CB C 13 41.9501 0.1 . . . . . A 7 LEU CB . 30110 1 61 . 1 1 7 7 LEU CD1 C 13 25.4605 0.1 . . . . . A 7 LEU CD1 . 30110 1 62 . 1 1 7 7 LEU CD2 C 13 23.8740 0.1 . . . . . A 7 LEU CD2 . 30110 1 63 . 1 1 7 7 LEU N N 15 121.2933 0.2 . . . . . A 7 LEU N . 30110 1 64 . 1 1 8 8 SER H H 1 8.1229 0.01 . . . . . A 8 SER H . 30110 1 65 . 1 1 8 8 SER HA H 1 4.3430 0.01 . . . . . A 8 SER HA . 30110 1 66 . 1 1 8 8 SER HB2 H 1 3.9900 0.01 . . . . . A 8 SER HB2 . 30110 1 67 . 1 1 8 8 SER HB3 H 1 3.9290 0.01 . . . . . A 8 SER HB3 . 30110 1 68 . 1 1 8 8 SER CA C 13 60.0433 0.1 . . . . . A 8 SER CA . 30110 1 69 . 1 1 8 8 SER CB C 13 63.6503 0.1 . . . . . A 8 SER CB . 30110 1 70 . 1 1 8 8 SER N N 15 113.4839 0.2 . . . . . A 8 SER N . 30110 1 71 . 1 1 9 9 SER H H 1 8.0119 0.01 . . . . . A 9 SER H . 30110 1 72 . 1 1 9 9 SER HA H 1 4.4905 0.01 . . . . . A 9 SER HA . 30110 1 73 . 1 1 9 9 SER HB2 H 1 3.9430 0.01 . . . . . A 9 SER HB2 . 30110 1 74 . 1 1 9 9 SER CA C 13 58.9833 0.1 . . . . . A 9 SER CA . 30110 1 75 . 1 1 9 9 SER CB C 13 63.8768 0.1 . . . . . A 9 SER CB . 30110 1 76 . 1 1 9 9 SER N N 15 116.2146 0.2 . . . . . A 9 SER N . 30110 1 77 . 1 1 10 10 VAL H H 1 7.6690 0.01 . . . . . A 10 VAL H . 30110 1 78 . 1 1 10 10 VAL HA H 1 4.1425 0.01 . . . . . A 10 VAL HA . 30110 1 79 . 1 1 10 10 VAL HB H 1 2.2095 0.01 . . . . . A 10 VAL HB . 30110 1 80 . 1 1 10 10 VAL HG11 H 1 1.0160 0.01 . . . . . A 10 VAL HG11 . 30110 1 81 . 1 1 10 10 VAL HG12 H 1 1.0160 0.01 . . . . . A 10 VAL HG12 . 30110 1 82 . 1 1 10 10 VAL HG13 H 1 1.0160 0.01 . . . . . A 10 VAL HG13 . 30110 1 83 . 1 1 10 10 VAL HG21 H 1 0.9765 0.01 . . . . . A 10 VAL HG21 . 30110 1 84 . 1 1 10 10 VAL HG22 H 1 0.9765 0.01 . . . . . A 10 VAL HG22 . 30110 1 85 . 1 1 10 10 VAL HG23 H 1 0.9765 0.01 . . . . . A 10 VAL HG23 . 30110 1 86 . 1 1 10 10 VAL CA C 13 63.0852 0.1 . . . . . A 10 VAL CA . 30110 1 87 . 1 1 10 10 VAL CB C 13 32.4666 0.1 . . . . . A 10 VAL CB . 30110 1 88 . 1 1 10 10 VAL CG1 C 13 21.2051 0.1 . . . . . A 10 VAL CG1 . 30110 1 89 . 1 1 10 10 VAL CG2 C 13 21.5299 0.1 . . . . . A 10 VAL CG2 . 30110 1 90 . 1 1 10 10 VAL N N 15 120.0696 0.2 . . . . . A 10 VAL N . 30110 1 91 . 1 1 11 11 GLY H H 1 8.2850 0.01 . . . . . A 11 GLY H . 30110 1 92 . 1 1 11 11 GLY HA2 H 1 4.1105 0.01 . . . . . A 11 GLY HA2 . 30110 1 93 . 1 1 11 11 GLY HA3 H 1 4.0815 0.01 . . . . . A 11 GLY HA3 . 30110 1 94 . 1 1 11 11 GLY CA C 13 45.7391 0.1 . . . . . A 11 GLY CA . 30110 1 95 . 1 1 11 11 GLY N N 15 110.6926 0.2 . . . . . A 11 GLY N . 30110 1 96 . 1 1 12 12 GLY H H 1 8.3248 0.01 . . . . . A 12 GLY H . 30110 1 97 . 1 1 12 12 GLY HA2 H 1 4.0405 0.01 . . . . . A 12 GLY HA2 . 30110 1 98 . 1 1 12 12 GLY HA3 H 1 4.0405 0.01 . . . . . A 12 GLY HA3 . 30110 1 99 . 1 1 12 12 GLY CA C 13 45.7536 0.1 . . . . . A 12 GLY CA . 30110 1 100 . 1 1 12 12 GLY N N 15 109.0301 0.2 . . . . . A 12 GLY N . 30110 1 101 . 1 1 13 13 GLY H H 1 8.2075 0.01 . . . . . A 13 GLY H . 30110 1 102 . 1 1 13 13 GLY HA2 H 1 4.0080 0.01 . . . . . A 13 GLY HA2 . 30110 1 103 . 1 1 13 13 GLY HA3 H 1 4.0080 0.01 . . . . . A 13 GLY HA3 . 30110 1 104 . 1 1 13 13 GLY CA C 13 45.7663 0.1 . . . . . A 13 GLY CA . 30110 1 105 . 1 1 13 13 GLY N N 15 108.3146 0.2 . . . . . A 13 GLY N . 30110 1 106 . 1 1 14 14 SER H H 1 8.2178 0.01 . . . . . A 14 SER H . 30110 1 107 . 1 1 14 14 SER HA H 1 4.4960 0.01 . . . . . A 14 SER HA . 30110 1 108 . 1 1 14 14 SER HB2 H 1 3.9400 0.01 . . . . . A 14 SER HB2 . 30110 1 109 . 1 1 14 14 SER HB3 H 1 3.9000 0.01 . . . . . A 14 SER HB3 . 30110 1 110 . 1 1 14 14 SER CA C 13 58.8724 0.1 . . . . . A 14 SER CA . 30110 1 111 . 1 1 14 14 SER CB C 13 63.8889 0.1 . . . . . A 14 SER CB . 30110 1 112 . 1 1 14 14 SER N N 15 115.4062 0.2 . . . . . A 14 SER N . 30110 1 113 . 1 1 15 15 SER H H 1 8.2790 0.01 . . . . . A 15 SER H . 30110 1 114 . 1 1 15 15 SER HA H 1 4.5310 0.01 . . . . . A 15 SER HA . 30110 1 115 . 1 1 15 15 SER HB2 H 1 3.9530 0.01 . . . . . A 15 SER HB2 . 30110 1 116 . 1 1 15 15 SER HB3 H 1 3.9150 0.01 . . . . . A 15 SER HB3 . 30110 1 117 . 1 1 15 15 SER CA C 13 58.9061 0.1 . . . . . A 15 SER CA . 30110 1 118 . 1 1 15 15 SER CB C 13 63.9210 0.1 . . . . . A 15 SER CB . 30110 1 119 . 1 1 15 15 SER N N 15 117.4187 0.2 . . . . . A 15 SER N . 30110 1 120 . 1 1 16 16 THR H H 1 8.1063 0.01 . . . . . A 16 THR H . 30110 1 121 . 1 1 16 16 THR HA H 1 4.3510 0.01 . . . . . A 16 THR HA . 30110 1 122 . 1 1 16 16 THR HB H 1 4.2290 0.01 . . . . . A 16 THR HB . 30110 1 123 . 1 1 16 16 THR HG21 H 1 1.1920 0.01 . . . . . A 16 THR HG21 . 30110 1 124 . 1 1 16 16 THR HG22 H 1 1.1920 0.01 . . . . . A 16 THR HG22 . 30110 1 125 . 1 1 16 16 THR HG23 H 1 1.1920 0.01 . . . . . A 16 THR HG23 . 30110 1 126 . 1 1 16 16 THR CA C 13 62.2807 0.1 . . . . . A 16 THR CA . 30110 1 127 . 1 1 16 16 THR CB C 13 69.9117 0.1 . . . . . A 16 THR CB . 30110 1 128 . 1 1 16 16 THR N N 15 115.3831 0.2 . . . . . A 16 THR N . 30110 1 129 . 1 1 17 17 ILE H H 1 7.9090 0.01 . . . . . A 17 ILE H . 30110 1 130 . 1 1 17 17 ILE HA H 1 4.1390 0.01 . . . . . A 17 ILE HA . 30110 1 131 . 1 1 17 17 ILE HB H 1 1.8560 0.01 . . . . . A 17 ILE HB . 30110 1 132 . 1 1 17 17 ILE HG12 H 1 1.1780 0.01 . . . . . A 17 ILE HG12 . 30110 1 133 . 1 1 17 17 ILE HG13 H 1 1.1780 0.01 . . . . . A 17 ILE HG13 . 30110 1 134 . 1 1 17 17 ILE HG21 H 1 0.8530 0.01 . . . . . A 17 ILE HG21 . 30110 1 135 . 1 1 17 17 ILE HG22 H 1 0.8530 0.01 . . . . . A 17 ILE HG22 . 30110 1 136 . 1 1 17 17 ILE HG23 H 1 0.8530 0.01 . . . . . A 17 ILE HG23 . 30110 1 137 . 1 1 17 17 ILE HD11 H 1 0.8740 0.01 . . . . . A 17 ILE HD11 . 30110 1 138 . 1 1 17 17 ILE HD12 H 1 0.8740 0.01 . . . . . A 17 ILE HD12 . 30110 1 139 . 1 1 17 17 ILE HD13 H 1 0.8740 0.01 . . . . . A 17 ILE HD13 . 30110 1 140 . 1 1 17 17 ILE CA C 13 61.5936 0.1 . . . . . A 17 ILE CA . 30110 1 141 . 1 1 17 17 ILE CB C 13 38.7338 0.1 . . . . . A 17 ILE CB . 30110 1 142 . 1 1 17 17 ILE CG2 C 13 17.6429 0.1 . . . . . A 17 ILE CG2 . 30110 1 143 . 1 1 17 17 ILE CD1 C 13 13.2359 0.1 . . . . . A 17 ILE CD1 . 30110 1 144 . 1 1 17 17 ILE N N 15 121.9704 0.2 . . . . . A 17 ILE N . 30110 1 145 . 1 1 18 18 LYS H H 1 8.0198 0.01 . . . . . A 18 LYS H . 30110 1 146 . 1 1 18 18 LYS HA H 1 4.3065 0.01 . . . . . A 18 LYS HA . 30110 1 147 . 1 1 18 18 LYS HB2 H 1 1.7395 0.01 . . . . . A 18 LYS HB2 . 30110 1 148 . 1 1 18 18 LYS HB3 H 1 1.7395 0.01 . . . . . A 18 LYS HB3 . 30110 1 149 . 1 1 18 18 LYS HG2 H 1 1.3295 0.01 . . . . . A 18 LYS HG2 . 30110 1 150 . 1 1 18 18 LYS HG3 H 1 1.3295 0.01 . . . . . A 18 LYS HG3 . 30110 1 151 . 1 1 18 18 LYS HD2 H 1 1.6495 0.01 . . . . . A 18 LYS HD2 . 30110 1 152 . 1 1 18 18 LYS HD3 H 1 1.6495 0.01 . . . . . A 18 LYS HD3 . 30110 1 153 . 1 1 18 18 LYS HE2 H 1 2.9710 0.01 . . . . . A 18 LYS HE2 . 30110 1 154 . 1 1 18 18 LYS HE3 H 1 2.9710 0.01 . . . . . A 18 LYS HE3 . 30110 1 155 . 1 1 18 18 LYS HZ1 H 1 7.4166 0.01 . . . . . A 18 LYS HZ1 . 30110 1 156 . 1 1 18 18 LYS HZ2 H 1 7.4166 0.01 . . . . . A 18 LYS HZ2 . 30110 1 157 . 1 1 18 18 LYS HZ3 H 1 7.4166 0.01 . . . . . A 18 LYS HZ3 . 30110 1 158 . 1 1 18 18 LYS CA C 13 56.1286 0.1 . . . . . A 18 LYS CA . 30110 1 159 . 1 1 18 18 LYS CB C 13 33.3706 0.1 . . . . . A 18 LYS CB . 30110 1 160 . 1 1 18 18 LYS N N 15 124.2448 0.2 . . . . . A 18 LYS N . 30110 1 161 . 1 1 19 19 TYR H H 1 7.5415 0.01 . . . . . A 19 TYR H . 30110 1 162 . 1 1 19 19 TYR HA H 1 4.4430 0.01 . . . . . A 19 TYR HA . 30110 1 163 . 1 1 19 19 TYR HB2 H 1 2.9630 0.01 . . . . . A 19 TYR HB2 . 30110 1 164 . 1 1 19 19 TYR HB3 H 1 2.9660 0.01 . . . . . A 19 TYR HB3 . 30110 1 165 . 1 1 19 19 TYR HD1 H 1 7.0740 0.01 . . . . . A 19 TYR HD1 . 30110 1 166 . 1 1 19 19 TYR HE1 H 1 6.8100 0.01 . . . . . A 19 TYR HE1 . 30110 1 167 . 1 1 19 19 TYR CA C 13 58.5413 0.1 . . . . . A 19 TYR CA . 30110 1 168 . 1 1 19 19 TYR CB C 13 39.4336 0.1 . . . . . A 19 TYR CB . 30110 1 169 . 1 1 19 19 TYR CD1 C 13 133.3914 0.1 . . . . . A 19 TYR CD1 . 30110 1 170 . 1 1 19 19 TYR CE1 C 13 118.2734 0.1 . . . . . A 19 TYR CE1 . 30110 1 171 . 1 1 19 19 TYR N N 15 123.1960 0.2 . . . . . A 19 TYR N . 30110 1 stop_ save_