data_34059 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34059 _Entry.Title ; Spatial structure of antimicrobial peptide arenicin-1 mutant V8R ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-02 _Entry.Accession_date 2016-11-02 _Entry.Last_release_date 2017-07-17 _Entry.Original_release_date 2017-07-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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 M. Myshkin M. Y. . . 34059 2 Z. Shenkarev Z. O. . . 34059 3 P. Panteleev P. V. . . 34059 4 T. Ovchinnikova T. V. . . 34059 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURE FROM CYANA 3.97' . 34059 'antimicrobial protein' . 34059 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34059 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 34059 '15N chemical shifts' 29 34059 '1H chemical shifts' 168 34059 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 . . 2017-07-21 . original BMRB . 34059 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5M9U 'BMRB Entry Tracking System' 34059 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34059 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bbrc.2016.12.035 _Citation.PubMed_ID 27940358 _Citation.Full_citation . _Citation.Title ; Dimerization of the antimicrobial peptide arenicin plays a key role in the cytotoxicity but not in the antibacterial activity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 482 _Citation.Journal_issue 4 _Citation.Journal_ASTM BBRCA9 _Citation.Journal_ISSN 1090-2104 _Citation.Journal_CSD 0146 _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 1320 _Citation.Page_last 1326 _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 P. Panteleev P. V. . . 34059 1 2 M. Myshkin M. Y. . . 34059 1 3 Z. Shenkarev Z. O. . . 34059 1 4 T. Ovchinnikova T. V. . . 34059 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34059 _Assembly.ID 1 _Assembly.Name Arenicin-1 _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 . . . . . . 34059 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34059 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RWCVYAYRRVRGVLVRYRRC W ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation V8R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2824.409 _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 . ARG . 34059 1 2 . TRP . 34059 1 3 . CYS . 34059 1 4 . VAL . 34059 1 5 . TYR . 34059 1 6 . ALA . 34059 1 7 . TYR . 34059 1 8 . ARG . 34059 1 9 . ARG . 34059 1 10 . VAL . 34059 1 11 . ARG . 34059 1 12 . GLY . 34059 1 13 . VAL . 34059 1 14 . LEU . 34059 1 15 . VAL . 34059 1 16 . ARG . 34059 1 17 . TYR . 34059 1 18 . ARG . 34059 1 19 . ARG . 34059 1 20 . CYS . 34059 1 21 . TRP . 34059 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 34059 1 . TRP 2 2 34059 1 . CYS 3 3 34059 1 . VAL 4 4 34059 1 . TYR 5 5 34059 1 . ALA 6 6 34059 1 . TYR 7 7 34059 1 . ARG 8 8 34059 1 . ARG 9 9 34059 1 . VAL 10 10 34059 1 . ARG 11 11 34059 1 . GLY 12 12 34059 1 . VAL 13 13 34059 1 . LEU 14 14 34059 1 . VAL 15 15 34059 1 . ARG 16 16 34059 1 . TYR 17 17 34059 1 . ARG 18 18 34059 1 . ARG 19 19 34059 1 . CYS 20 20 34059 1 . TRP 21 21 34059 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 34059 _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 . 6344 organism . 'Arenicola marina' Lugworm . . Eukaryota Metazoa Arenicola marina . . . . . . . . . . . . . 34059 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 34059 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34059 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34059 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'arenicin-1 V8R' '[U-99% 15N]' . . 1 $entity_1 . . 1.8 . . mM . . . . 34059 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 34059 _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 4.5 . pH 34059 1 pressure 1 . atm 34059 1 temperature 293 . K 34059 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34059 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34059 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34059 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34059 _Software.ID 2 _Software.Name CYANA _Software.Version 3.97 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34059 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34059 2 'structure calculation' 34059 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34059 _Software.ID 3 _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' . . 34059 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34059 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34059 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34059 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34059 4 processing 34059 4 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 34059 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceI _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 34059 _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 Bruker AvanceI . 700 . . . 34059 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 34059 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 1 8 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34059 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 34059 _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 water protons . . . . ppm 4.85 internal direct 1 . . . . . 34059 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 34059 _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 . _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-15N HSQC' . . . 34059 1 2 '2D 1H-13C HSQC aliphatic' . . . 34059 1 3 '2D 1H-13C HSQC aromatic' . . . 34059 1 4 '2D 1H-1H TOCSY' . . . 34059 1 5 '2D 1H-1H NOESY' . . . 34059 1 6 '3D 1H-15N NOESY' . . . 34059 1 7 '3D HNHA' . . . 34059 1 8 '3D HNHB' . . . 34059 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 4.021 0.000 . 1 . . . A 1 ARG HA . 34059 1 2 . 1 1 1 1 ARG HB2 H 1 1.605 0.000 . 2 . . . A 1 ARG HB2 . 34059 1 3 . 1 1 1 1 ARG HB3 H 1 1.605 0.000 . 2 . . . A 1 ARG HB3 . 34059 1 4 . 1 1 1 1 ARG HG2 H 1 1.382 0.000 . 2 . . . A 1 ARG HG2 . 34059 1 5 . 1 1 1 1 ARG HG3 H 1 1.321 0.000 . 2 . . . A 1 ARG HG3 . 34059 1 6 . 1 1 1 1 ARG HD2 H 1 2.925 0.000 . 2 . . . A 1 ARG HD2 . 34059 1 7 . 1 1 1 1 ARG HD3 H 1 2.925 0.000 . 2 . . . A 1 ARG HD3 . 34059 1 8 . 1 1 1 1 ARG HE H 1 7.035 0.000 . 1 . . . A 1 ARG HE . 34059 1 9 . 1 1 1 1 ARG CA C 13 52.759 0.000 . 1 . . . A 1 ARG CA . 34059 1 10 . 1 1 1 1 ARG CB C 13 28.156 0.000 . 1 . . . A 1 ARG CB . 34059 1 11 . 1 1 1 1 ARG CG C 13 24.254 0.000 . 1 . . . A 1 ARG CG . 34059 1 12 . 1 1 1 1 ARG CD C 13 40.551 0.000 . 1 . . . A 1 ARG CD . 34059 1 13 . 1 1 1 1 ARG NE N 15 84.058 0.000 . 1 . . . A 1 ARG NE . 34059 1 14 . 1 1 2 2 TRP H H 1 8.737 0.000 . 1 . . . A 2 TRP H . 34059 1 15 . 1 1 2 2 TRP HA H 1 4.579 0.000 . 1 . . . A 2 TRP HA . 34059 1 16 . 1 1 2 2 TRP HB2 H 1 2.558 0.000 . 1 . . . A 2 TRP HB2 . 34059 1 17 . 1 1 2 2 TRP HB3 H 1 2.324 0.000 . 1 . . . A 2 TRP HB3 . 34059 1 18 . 1 1 2 2 TRP HD1 H 1 6.737 0.000 . 1 . . . A 2 TRP HD1 . 34059 1 19 . 1 1 2 2 TRP HE1 H 1 9.823 0.000 . 1 . . . A 2 TRP HE1 . 34059 1 20 . 1 1 2 2 TRP HE3 H 1 7.366 0.000 . 1 . . . A 2 TRP HE3 . 34059 1 21 . 1 1 2 2 TRP HZ2 H 1 7.238 0.000 . 1 . . . A 2 TRP HZ2 . 34059 1 22 . 1 1 2 2 TRP HZ3 H 1 7.013 0.000 . 1 . . . A 2 TRP HZ3 . 34059 1 23 . 1 1 2 2 TRP HH2 H 1 6.953 0.000 . 1 . . . A 2 TRP HH2 . 34059 1 24 . 1 1 2 2 TRP CB C 13 28.076 0.000 . 1 . . . A 2 TRP CB . 34059 1 25 . 1 1 2 2 TRP CD1 C 13 125.000 0.000 . 1 . . . A 2 TRP CD1 . 34059 1 26 . 1 1 2 2 TRP CE3 C 13 118.811 0.000 . 1 . . . A 2 TRP CE3 . 34059 1 27 . 1 1 2 2 TRP CZ2 C 13 112.144 0.000 . 1 . . . A 2 TRP CZ2 . 34059 1 28 . 1 1 2 2 TRP CZ3 C 13 122.184 0.000 . 1 . . . A 2 TRP CZ3 . 34059 1 29 . 1 1 2 2 TRP CH2 C 13 119.581 0.000 . 1 . . . A 2 TRP CH2 . 34059 1 30 . 1 1 2 2 TRP N N 15 126.560 0.000 . 1 . . . A 2 TRP N . 34059 1 31 . 1 1 2 2 TRP NE1 N 15 128.918 0.000 . 1 . . . A 2 TRP NE1 . 34059 1 32 . 1 1 3 3 CYS H H 1 7.788 0.000 . 1 . . . A 3 CYS H . 34059 1 33 . 1 1 3 3 CYS HA H 1 5.410 0.000 . 1 . . . A 3 CYS HA . 34059 1 34 . 1 1 3 3 CYS HB2 H 1 2.555 0.000 . 1 . . . A 3 CYS HB2 . 34059 1 35 . 1 1 3 3 CYS HB3 H 1 2.196 0.000 . 1 . . . A 3 CYS HB3 . 34059 1 36 . 1 1 3 3 CYS CA C 13 52.329 0.000 . 1 . . . A 3 CYS CA . 34059 1 37 . 1 1 3 3 CYS CB C 13 46.125 0.000 . 1 . . . A 3 CYS CB . 34059 1 38 . 1 1 3 3 CYS N N 15 118.675 0.000 . 1 . . . A 3 CYS N . 34059 1 39 . 1 1 4 4 VAL H H 1 8.799 0.000 . 1 . . . A 4 VAL H . 34059 1 40 . 1 1 4 4 VAL HA H 1 4.266 0.000 . 1 . . . A 4 VAL HA . 34059 1 41 . 1 1 4 4 VAL HB H 1 2.083 0.000 . 1 . . . A 4 VAL HB . 34059 1 42 . 1 1 4 4 VAL HG11 H 1 0.854 0.000 . 2 . . . A 4 VAL HG11 . 34059 1 43 . 1 1 4 4 VAL HG12 H 1 0.854 0.000 . 2 . . . A 4 VAL HG12 . 34059 1 44 . 1 1 4 4 VAL HG13 H 1 0.854 0.000 . 2 . . . A 4 VAL HG13 . 34059 1 45 . 1 1 4 4 VAL HG21 H 1 0.825 0.000 . 2 . . . A 4 VAL HG21 . 34059 1 46 . 1 1 4 4 VAL HG22 H 1 0.825 0.000 . 2 . . . A 4 VAL HG22 . 34059 1 47 . 1 1 4 4 VAL HG23 H 1 0.825 0.000 . 2 . . . A 4 VAL HG23 . 34059 1 48 . 1 1 4 4 VAL CA C 13 56.581 0.000 . 1 . . . A 4 VAL CA . 34059 1 49 . 1 1 4 4 VAL CB C 13 33.093 0.000 . 1 . . . A 4 VAL CB . 34059 1 50 . 1 1 4 4 VAL CG1 C 13 18.687 0.000 . 1 . . . A 4 VAL CG1 . 34059 1 51 . 1 1 4 4 VAL CG2 C 13 16.355 0.000 . 1 . . . A 4 VAL CG2 . 34059 1 52 . 1 1 4 4 VAL N N 15 116.615 0.000 . 1 . . . A 4 VAL N . 34059 1 53 . 1 1 5 5 TYR H H 1 8.284 0.000 . 1 . . . A 5 TYR H . 34059 1 54 . 1 1 5 5 TYR HA H 1 4.874 0.000 . 1 . . . A 5 TYR HA . 34059 1 55 . 1 1 5 5 TYR HB2 H 1 2.573 0.000 . 1 . . . A 5 TYR HB2 . 34059 1 56 . 1 1 5 5 TYR HB3 H 1 2.364 0.000 . 1 . . . A 5 TYR HB3 . 34059 1 57 . 1 1 5 5 TYR HD1 H 1 6.763 0.000 . 1 . . . A 5 TYR HD1 . 34059 1 58 . 1 1 5 5 TYR HD2 H 1 6.763 0.000 . 1 . . . A 5 TYR HD2 . 34059 1 59 . 1 1 5 5 TYR HE1 H 1 6.566 0.000 . 1 . . . A 5 TYR HE1 . 34059 1 60 . 1 1 5 5 TYR HE2 H 1 6.566 0.000 . 1 . . . A 5 TYR HE2 . 34059 1 61 . 1 1 5 5 TYR CA C 13 55.189 0.000 . 1 . . . A 5 TYR CA . 34059 1 62 . 1 1 5 5 TYR CB C 13 36.706 0.000 . 1 . . . A 5 TYR CB . 34059 1 63 . 1 1 5 5 TYR CD1 C 13 130.312 0.000 . 1 . . . A 5 TYR CD1 . 34059 1 64 . 1 1 5 5 TYR CE1 C 13 115.730 0.000 . 1 . . . A 5 TYR CE1 . 34059 1 65 . 1 1 5 5 TYR N N 15 119.671 0.000 . 1 . . . A 5 TYR N . 34059 1 66 . 1 1 6 6 ALA H H 1 8.610 0.000 . 1 . . . A 6 ALA H . 34059 1 67 . 1 1 6 6 ALA HA H 1 4.349 0.000 . 1 . . . A 6 ALA HA . 34059 1 68 . 1 1 6 6 ALA HB1 H 1 0.841 0.000 . 1 . . . A 6 ALA HB1 . 34059 1 69 . 1 1 6 6 ALA HB2 H 1 0.841 0.000 . 1 . . . A 6 ALA HB2 . 34059 1 70 . 1 1 6 6 ALA HB3 H 1 0.841 0.000 . 1 . . . A 6 ALA HB3 . 34059 1 71 . 1 1 6 6 ALA CA C 13 47.461 0.000 . 1 . . . A 6 ALA CA . 34059 1 72 . 1 1 6 6 ALA CB C 13 19.337 0.000 . 1 . . . A 6 ALA CB . 34059 1 73 . 1 1 6 6 ALA N N 15 126.743 0.000 . 1 . . . A 6 ALA N . 34059 1 74 . 1 1 7 7 TYR H H 1 8.341 0.000 . 1 . . . A 7 TYR H . 34059 1 75 . 1 1 7 7 TYR HA H 1 5.555 0.000 . 1 . . . A 7 TYR HA . 34059 1 76 . 1 1 7 7 TYR HB2 H 1 2.620 0.000 . 2 . . . A 7 TYR HB2 . 34059 1 77 . 1 1 7 7 TYR HB3 H 1 2.620 0.000 . 2 . . . A 7 TYR HB3 . 34059 1 78 . 1 1 7 7 TYR HD1 H 1 6.797 0.000 . 1 . . . A 7 TYR HD1 . 34059 1 79 . 1 1 7 7 TYR HD2 H 1 6.797 0.000 . 1 . . . A 7 TYR HD2 . 34059 1 80 . 1 1 7 7 TYR HE1 H 1 6.637 0.000 . 1 . . . A 7 TYR HE1 . 34059 1 81 . 1 1 7 7 TYR HE2 H 1 6.637 0.000 . 1 . . . A 7 TYR HE2 . 34059 1 82 . 1 1 7 7 TYR CA C 13 54.337 0.000 . 1 . . . A 7 TYR CA . 34059 1 83 . 1 1 7 7 TYR CB C 13 39.337 0.000 . 1 . . . A 7 TYR CB . 34059 1 84 . 1 1 7 7 TYR CD1 C 13 130.763 0.000 . 1 . . . A 7 TYR CD1 . 34059 1 85 . 1 1 7 7 TYR CE1 C 13 115.544 0.000 . 1 . . . A 7 TYR CE1 . 34059 1 86 . 1 1 7 7 TYR N N 15 114.859 0.000 . 1 . . . A 7 TYR N . 34059 1 87 . 1 1 8 8 ARG H H 1 9.154 0.000 . 1 . . . A 8 ARG H . 34059 1 88 . 1 1 8 8 ARG HA H 1 4.711 0.000 . 1 . . . A 8 ARG HA . 34059 1 89 . 1 1 8 8 ARG HB2 H 1 1.667 0.000 . 2 . . . A 8 ARG HB2 . 34059 1 90 . 1 1 8 8 ARG HB3 H 1 1.667 0.000 . 2 . . . A 8 ARG HB3 . 34059 1 91 . 1 1 8 8 ARG HG2 H 1 1.306 0.000 . 2 . . . A 8 ARG HG2 . 34059 1 92 . 1 1 8 8 ARG HG3 H 1 1.187 0.000 . 2 . . . A 8 ARG HG3 . 34059 1 93 . 1 1 8 8 ARG HD2 H 1 2.443 0.000 . 2 . . . A 8 ARG HD2 . 34059 1 94 . 1 1 8 8 ARG HD3 H 1 2.612 0.000 . 2 . . . A 8 ARG HD3 . 34059 1 95 . 1 1 8 8 ARG HE H 1 6.450 0.000 . 1 . . . A 8 ARG HE . 34059 1 96 . 1 1 8 8 ARG CB C 13 30.493 0.000 . 1 . . . A 8 ARG CB . 34059 1 97 . 1 1 8 8 ARG CG C 13 23.235 0.000 . 1 . . . A 8 ARG CG . 34059 1 98 . 1 1 8 8 ARG CD C 13 40.372 0.000 . 1 . . . A 8 ARG CD . 34059 1 99 . 1 1 8 8 ARG N N 15 120.421 0.000 . 1 . . . A 8 ARG N . 34059 1 100 . 1 1 8 8 ARG NE N 15 83.093 0.000 . 1 . . . A 8 ARG NE . 34059 1 101 . 1 1 9 9 ARG H H 1 8.720 0.000 . 1 . . . A 9 ARG H . 34059 1 102 . 1 1 9 9 ARG HA H 1 4.860 0.000 . 1 . . . A 9 ARG HA . 34059 1 103 . 1 1 9 9 ARG HB2 H 1 1.540 0.000 . 1 . . . A 9 ARG HB2 . 34059 1 104 . 1 1 9 9 ARG HB3 H 1 1.454 0.000 . 1 . . . A 9 ARG HB3 . 34059 1 105 . 1 1 9 9 ARG HG2 H 1 1.279 0.000 . 1 . . . A 9 ARG HG2 . 34059 1 106 . 1 1 9 9 ARG HG3 H 1 1.189 0.000 . 1 . . . A 9 ARG HG3 . 34059 1 107 . 1 1 9 9 ARG HD2 H 1 2.904 0.000 . 2 . . . A 9 ARG HD2 . 34059 1 108 . 1 1 9 9 ARG HD3 H 1 2.904 0.000 . 2 . . . A 9 ARG HD3 . 34059 1 109 . 1 1 9 9 ARG HE H 1 7.191 0.000 . 1 . . . A 9 ARG HE . 34059 1 110 . 1 1 9 9 ARG CA C 13 52.614 0.000 . 1 . . . A 9 ARG CA . 34059 1 111 . 1 1 9 9 ARG CB C 13 28.260 0.000 . 1 . . . A 9 ARG CB . 34059 1 112 . 1 1 9 9 ARG CG C 13 25.123 0.000 . 1 . . . A 9 ARG CG . 34059 1 113 . 1 1 9 9 ARG CD C 13 40.314 0.000 . 1 . . . A 9 ARG CD . 34059 1 114 . 1 1 9 9 ARG N N 15 122.709 0.000 . 1 . . . A 9 ARG N . 34059 1 115 . 1 1 9 9 ARG NE N 15 83.500 0.000 . 1 . . . A 9 ARG NE . 34059 1 116 . 1 1 10 10 VAL H H 1 9.097 0.000 . 1 . . . A 10 VAL H . 34059 1 117 . 1 1 10 10 VAL HA H 1 4.018 0.000 . 1 . . . A 10 VAL HA . 34059 1 118 . 1 1 10 10 VAL HB H 1 1.818 0.000 . 1 . . . A 10 VAL HB . 34059 1 119 . 1 1 10 10 VAL HG11 H 1 0.820 0.000 . 2 . . . A 10 VAL HG11 . 34059 1 120 . 1 1 10 10 VAL HG12 H 1 0.820 0.000 . 2 . . . A 10 VAL HG12 . 34059 1 121 . 1 1 10 10 VAL HG13 H 1 0.820 0.000 . 2 . . . A 10 VAL HG13 . 34059 1 122 . 1 1 10 10 VAL HG21 H 1 0.711 0.000 . 2 . . . A 10 VAL HG21 . 34059 1 123 . 1 1 10 10 VAL HG22 H 1 0.711 0.000 . 2 . . . A 10 VAL HG22 . 34059 1 124 . 1 1 10 10 VAL HG23 H 1 0.711 0.000 . 2 . . . A 10 VAL HG23 . 34059 1 125 . 1 1 10 10 VAL CA C 13 59.294 0.000 . 1 . . . A 10 VAL CA . 34059 1 126 . 1 1 10 10 VAL CB C 13 31.180 0.000 . 1 . . . A 10 VAL CB . 34059 1 127 . 1 1 10 10 VAL CG1 C 13 23.625 0.000 . 1 . . . A 10 VAL CG1 . 34059 1 128 . 1 1 10 10 VAL CG2 C 13 17.815 0.000 . 1 . . . A 10 VAL CG2 . 34059 1 129 . 1 1 10 10 VAL N N 15 127.396 0.000 . 1 . . . A 10 VAL N . 34059 1 130 . 1 1 11 11 ARG H H 1 9.459 0.000 . 1 . . . A 11 ARG H . 34059 1 131 . 1 1 11 11 ARG HA H 1 3.719 0.000 . 1 . . . A 11 ARG HA . 34059 1 132 . 1 1 11 11 ARG HB2 H 1 1.892 0.000 . 2 . . . A 11 ARG HB2 . 34059 1 133 . 1 1 11 11 ARG HB3 H 1 1.740 0.000 . 2 . . . A 11 ARG HB3 . 34059 1 134 . 1 1 11 11 ARG HG2 H 1 1.494 0.000 . 2 . . . A 11 ARG HG2 . 34059 1 135 . 1 1 11 11 ARG HG3 H 1 1.494 0.000 . 2 . . . A 11 ARG HG3 . 34059 1 136 . 1 1 11 11 ARG HD2 H 1 3.103 0.000 . 2 . . . A 11 ARG HD2 . 34059 1 137 . 1 1 11 11 ARG HD3 H 1 3.103 0.000 . 2 . . . A 11 ARG HD3 . 34059 1 138 . 1 1 11 11 ARG HE H 1 7.104 0.000 . 1 . . . A 11 ARG HE . 34059 1 139 . 1 1 11 11 ARG CA C 13 54.485 0.000 . 1 . . . A 11 ARG CA . 34059 1 140 . 1 1 11 11 ARG CB C 13 25.179 0.000 . 1 . . . A 11 ARG CB . 34059 1 141 . 1 1 11 11 ARG CG C 13 25.223 0.000 . 1 . . . A 11 ARG CG . 34059 1 142 . 1 1 11 11 ARG CD C 13 40.626 0.000 . 1 . . . A 11 ARG CD . 34059 1 143 . 1 1 11 11 ARG N N 15 128.020 0.000 . 1 . . . A 11 ARG N . 34059 1 144 . 1 1 11 11 ARG NE N 15 84.290 0.000 . 1 . . . A 11 ARG NE . 34059 1 145 . 1 1 12 12 GLY H H 1 8.359 0.000 . 1 . . . A 12 GLY H . 34059 1 146 . 1 1 12 12 GLY HA2 H 1 4.100 0.000 . 1 . . . A 12 GLY HA2 . 34059 1 147 . 1 1 12 12 GLY HA3 H 1 3.419 0.000 . 1 . . . A 12 GLY HA3 . 34059 1 148 . 1 1 12 12 GLY CA C 13 42.599 0.000 . 1 . . . A 12 GLY CA . 34059 1 149 . 1 1 12 12 GLY N N 15 102.673 0.000 . 1 . . . A 12 GLY N . 34059 1 150 . 1 1 13 13 VAL H H 1 7.690 0.000 . 1 . . . A 13 VAL H . 34059 1 151 . 1 1 13 13 VAL HA H 1 4.126 0.000 . 1 . . . A 13 VAL HA . 34059 1 152 . 1 1 13 13 VAL HB H 1 1.957 0.000 . 1 . . . A 13 VAL HB . 34059 1 153 . 1 1 13 13 VAL HG11 H 1 0.783 0.000 . 2 . . . A 13 VAL HG11 . 34059 1 154 . 1 1 13 13 VAL HG12 H 1 0.783 0.000 . 2 . . . A 13 VAL HG12 . 34059 1 155 . 1 1 13 13 VAL HG13 H 1 0.783 0.000 . 2 . . . A 13 VAL HG13 . 34059 1 156 . 1 1 13 13 VAL HG21 H 1 0.790 0.000 . 2 . . . A 13 VAL HG21 . 34059 1 157 . 1 1 13 13 VAL HG22 H 1 0.790 0.000 . 2 . . . A 13 VAL HG22 . 34059 1 158 . 1 1 13 13 VAL HG23 H 1 0.790 0.000 . 2 . . . A 13 VAL HG23 . 34059 1 159 . 1 1 13 13 VAL CA C 13 58.369 0.000 . 1 . . . A 13 VAL CA . 34059 1 160 . 1 1 13 13 VAL CB C 13 31.527 0.000 . 1 . . . A 13 VAL CB . 34059 1 161 . 1 1 13 13 VAL CG1 C 13 18.418 0.000 . 1 . . . A 13 VAL CG1 . 34059 1 162 . 1 1 13 13 VAL CG2 C 13 17.933 0.000 . 1 . . . A 13 VAL CG2 . 34059 1 163 . 1 1 13 13 VAL N N 15 122.001 0.000 . 1 . . . A 13 VAL N . 34059 1 164 . 1 1 14 14 LEU H H 1 8.536 0.000 . 1 . . . A 14 LEU H . 34059 1 165 . 1 1 14 14 LEU HA H 1 4.462 0.000 . 1 . . . A 14 LEU HA . 34059 1 166 . 1 1 14 14 LEU HB2 H 1 1.381 0.000 . 2 . . . A 14 LEU HB2 . 34059 1 167 . 1 1 14 14 LEU HB3 H 1 1.381 0.000 . 2 . . . A 14 LEU HB3 . 34059 1 168 . 1 1 14 14 LEU HD11 H 1 0.558 0.000 . 2 . . . A 14 LEU HD11 . 34059 1 169 . 1 1 14 14 LEU HD12 H 1 0.558 0.000 . 2 . . . A 14 LEU HD12 . 34059 1 170 . 1 1 14 14 LEU HD13 H 1 0.558 0.000 . 2 . . . A 14 LEU HD13 . 34059 1 171 . 1 1 14 14 LEU HD21 H 1 0.604 0.000 . 2 . . . A 14 LEU HD21 . 34059 1 172 . 1 1 14 14 LEU HD22 H 1 0.604 0.000 . 2 . . . A 14 LEU HD22 . 34059 1 173 . 1 1 14 14 LEU HD23 H 1 0.604 0.000 . 2 . . . A 14 LEU HD23 . 34059 1 174 . 1 1 14 14 LEU CA C 13 52.465 0.000 . 1 . . . A 14 LEU CA . 34059 1 175 . 1 1 14 14 LEU CB C 13 39.639 0.000 . 1 . . . A 14 LEU CB . 34059 1 176 . 1 1 14 14 LEU CD1 C 13 21.393 0.000 . 1 . . . A 14 LEU CD1 . 34059 1 177 . 1 1 14 14 LEU CD2 C 13 21.761 0.000 . 1 . . . A 14 LEU CD2 . 34059 1 178 . 1 1 14 14 LEU N N 15 126.674 0.000 . 1 . . . A 14 LEU N . 34059 1 179 . 1 1 15 15 VAL H H 1 9.328 0.000 . 1 . . . A 15 VAL H . 34059 1 180 . 1 1 15 15 VAL HA H 1 4.308 0.000 . 1 . . . A 15 VAL HA . 34059 1 181 . 1 1 15 15 VAL HB H 1 1.964 0.000 . 1 . . . A 15 VAL HB . 34059 1 182 . 1 1 15 15 VAL HG11 H 1 0.827 0.000 . 2 . . . A 15 VAL HG11 . 34059 1 183 . 1 1 15 15 VAL HG12 H 1 0.827 0.000 . 2 . . . A 15 VAL HG12 . 34059 1 184 . 1 1 15 15 VAL HG13 H 1 0.827 0.000 . 2 . . . A 15 VAL HG13 . 34059 1 185 . 1 1 15 15 VAL HG21 H 1 0.841 0.000 . 2 . . . A 15 VAL HG21 . 34059 1 186 . 1 1 15 15 VAL HG22 H 1 0.841 0.000 . 2 . . . A 15 VAL HG22 . 34059 1 187 . 1 1 15 15 VAL HG23 H 1 0.841 0.000 . 2 . . . A 15 VAL HG23 . 34059 1 188 . 1 1 15 15 VAL CA C 13 58.646 0.000 . 1 . . . A 15 VAL CA . 34059 1 189 . 1 1 15 15 VAL CB C 13 32.021 0.000 . 1 . . . A 15 VAL CB . 34059 1 190 . 1 1 15 15 VAL CG1 C 13 18.434 0.000 . 1 . . . A 15 VAL CG1 . 34059 1 191 . 1 1 15 15 VAL CG2 C 13 18.203 0.000 . 1 . . . A 15 VAL CG2 . 34059 1 192 . 1 1 15 15 VAL N N 15 126.823 0.000 . 1 . . . A 15 VAL N . 34059 1 193 . 1 1 16 16 ARG H H 1 8.471 0.000 . 1 . . . A 16 ARG H . 34059 1 194 . 1 1 16 16 ARG HA H 1 4.496 0.000 . 1 . . . A 16 ARG HA . 34059 1 195 . 1 1 16 16 ARG HB2 H 1 1.572 0.000 . 2 . . . A 16 ARG HB2 . 34059 1 196 . 1 1 16 16 ARG HB3 H 1 1.354 0.000 . 2 . . . A 16 ARG HB3 . 34059 1 197 . 1 1 16 16 ARG HG2 H 1 1.107 0.000 . 2 . . . A 16 ARG HG2 . 34059 1 198 . 1 1 16 16 ARG HG3 H 1 0.856 0.000 . 2 . . . A 16 ARG HG3 . 34059 1 199 . 1 1 16 16 ARG HD2 H 1 2.638 0.000 . 2 . . . A 16 ARG HD2 . 34059 1 200 . 1 1 16 16 ARG HD3 H 1 2.427 0.000 . 2 . . . A 16 ARG HD3 . 34059 1 201 . 1 1 16 16 ARG HE H 1 6.541 0.000 . 1 . . . A 16 ARG HE . 34059 1 202 . 1 1 16 16 ARG CA C 13 52.277 0.000 . 1 . . . A 16 ARG CA . 34059 1 203 . 1 1 16 16 ARG CB C 13 29.311 0.000 . 1 . . . A 16 ARG CB . 34059 1 204 . 1 1 16 16 ARG CG C 13 24.505 0.000 . 1 . . . A 16 ARG CG . 34059 1 205 . 1 1 16 16 ARG CD C 13 40.638 0.000 . 1 . . . A 16 ARG CD . 34059 1 206 . 1 1 16 16 ARG N N 15 127.395 0.000 . 1 . . . A 16 ARG N . 34059 1 207 . 1 1 16 16 ARG NE N 15 83.749 0.000 . 1 . . . A 16 ARG NE . 34059 1 208 . 1 1 17 17 TYR H H 1 9.207 0.000 . 1 . . . A 17 TYR H . 34059 1 209 . 1 1 17 17 TYR HA H 1 4.801 0.000 . 1 . . . A 17 TYR HA . 34059 1 210 . 1 1 17 17 TYR HB2 H 1 2.847 0.000 . 1 . . . A 17 TYR HB2 . 34059 1 211 . 1 1 17 17 TYR HB3 H 1 2.732 0.000 . 1 . . . A 17 TYR HB3 . 34059 1 212 . 1 1 17 17 TYR HD1 H 1 6.786 0.000 . 1 . . . A 17 TYR HD1 . 34059 1 213 . 1 1 17 17 TYR HD2 H 1 6.786 0.000 . 1 . . . A 17 TYR HD2 . 34059 1 214 . 1 1 17 17 TYR HE1 H 1 6.318 0.000 . 1 . . . A 17 TYR HE1 . 34059 1 215 . 1 1 17 17 TYR HE2 H 1 6.318 0.000 . 1 . . . A 17 TYR HE2 . 34059 1 216 . 1 1 17 17 TYR CA C 13 53.092 0.000 . 1 . . . A 17 TYR CA . 34059 1 217 . 1 1 17 17 TYR CB C 13 38.179 0.000 . 1 . . . A 17 TYR CB . 34059 1 218 . 1 1 17 17 TYR CD1 C 13 131.507 0.000 . 1 . . . A 17 TYR CD1 . 34059 1 219 . 1 1 17 17 TYR CE1 C 13 115.119 0.000 . 1 . . . A 17 TYR CE1 . 34059 1 220 . 1 1 17 17 TYR N N 15 125.764 0.000 . 1 . . . A 17 TYR N . 34059 1 221 . 1 1 18 18 ARG H H 1 8.476 0.000 . 1 . . . A 18 ARG H . 34059 1 222 . 1 1 18 18 ARG HA H 1 4.342 0.000 . 1 . . . A 18 ARG HA . 34059 1 223 . 1 1 18 18 ARG HB2 H 1 1.519 0.000 . 1 . . . A 18 ARG HB2 . 34059 1 224 . 1 1 18 18 ARG HB3 H 1 1.278 0.000 . 1 . . . A 18 ARG HB3 . 34059 1 225 . 1 1 18 18 ARG HG2 H 1 1.093 0.000 . 2 . . . A 18 ARG HG2 . 34059 1 226 . 1 1 18 18 ARG HG3 H 1 0.870 0.000 . 2 . . . A 18 ARG HG3 . 34059 1 227 . 1 1 18 18 ARG HD2 H 1 2.659 0.000 . 2 . . . A 18 ARG HD2 . 34059 1 228 . 1 1 18 18 ARG HD3 H 1 2.742 0.000 . 2 . . . A 18 ARG HD3 . 34059 1 229 . 1 1 18 18 ARG HE H 1 6.760 0.000 . 1 . . . A 18 ARG HE . 34059 1 230 . 1 1 18 18 ARG CA C 13 52.051 0.000 . 1 . . . A 18 ARG CA . 34059 1 231 . 1 1 18 18 ARG CB C 13 29.491 0.000 . 1 . . . A 18 ARG CB . 34059 1 232 . 1 1 18 18 ARG CG C 13 24.635 0.000 . 1 . . . A 18 ARG CG . 34059 1 233 . 1 1 18 18 ARG CD C 13 40.773 0.000 . 1 . . . A 18 ARG CD . 34059 1 234 . 1 1 18 18 ARG N N 15 121.385 0.000 . 1 . . . A 18 ARG N . 34059 1 235 . 1 1 18 18 ARG NE N 15 84.136 0.000 . 1 . . . A 18 ARG NE . 34059 1 236 . 1 1 19 19 ARG H H 1 8.674 0.000 . 1 . . . A 19 ARG H . 34059 1 237 . 1 1 19 19 ARG HA H 1 4.387 0.000 . 1 . . . A 19 ARG HA . 34059 1 238 . 1 1 19 19 ARG HB2 H 1 1.280 0.000 . 2 . . . A 19 ARG HB2 . 34059 1 239 . 1 1 19 19 ARG HB3 H 1 1.504 0.000 . 2 . . . A 19 ARG HB3 . 34059 1 240 . 1 1 19 19 ARG HG2 H 1 1.375 0.000 . 2 . . . A 19 ARG HG2 . 34059 1 241 . 1 1 19 19 ARG HG3 H 1 1.179 0.000 . 2 . . . A 19 ARG HG3 . 34059 1 242 . 1 1 19 19 ARG HD2 H 1 2.942 0.000 . 2 . . . A 19 ARG HD2 . 34059 1 243 . 1 1 19 19 ARG HD3 H 1 2.832 0.000 . 2 . . . A 19 ARG HD3 . 34059 1 244 . 1 1 19 19 ARG HE H 1 6.764 0.000 . 1 . . . A 19 ARG HE . 34059 1 245 . 1 1 19 19 ARG CA C 13 52.247 0.000 . 1 . . . A 19 ARG CA . 34059 1 246 . 1 1 19 19 ARG CB C 13 30.044 0.000 . 1 . . . A 19 ARG CB . 34059 1 247 . 1 1 19 19 ARG CG C 13 24.521 0.000 . 1 . . . A 19 ARG CG . 34059 1 248 . 1 1 19 19 ARG CD C 13 40.645 0.000 . 1 . . . A 19 ARG CD . 34059 1 249 . 1 1 19 19 ARG N N 15 128.635 0.000 . 1 . . . A 19 ARG N . 34059 1 250 . 1 1 19 19 ARG NE N 15 83.934 0.000 . 1 . . . A 19 ARG NE . 34059 1 251 . 1 1 20 20 CYS H H 1 8.359 0.000 . 1 . . . A 20 CYS H . 34059 1 252 . 1 1 20 20 CYS HA H 1 5.658 0.000 . 1 . . . A 20 CYS HA . 34059 1 253 . 1 1 20 20 CYS HB2 H 1 2.774 0.000 . 1 . . . A 20 CYS HB2 . 34059 1 254 . 1 1 20 20 CYS HB3 H 1 2.634 0.000 . 1 . . . A 20 CYS HB3 . 34059 1 255 . 1 1 20 20 CYS CA C 13 52.365 0.000 . 1 . . . A 20 CYS CA . 34059 1 256 . 1 1 20 20 CYS CB C 13 45.441 0.000 . 1 . . . A 20 CYS CB . 34059 1 257 . 1 1 20 20 CYS N N 15 122.126 0.000 . 1 . . . A 20 CYS N . 34059 1 258 . 1 1 21 21 TRP H H 1 8.929 0.000 . 1 . . . A 21 TRP H . 34059 1 259 . 1 1 21 21 TRP HA H 1 4.403 0.000 . 1 . . . A 21 TRP HA . 34059 1 260 . 1 1 21 21 TRP HB2 H 1 3.164 0.000 . 1 . . . A 21 TRP HB2 . 34059 1 261 . 1 1 21 21 TRP HB3 H 1 2.973 0.000 . 1 . . . A 21 TRP HB3 . 34059 1 262 . 1 1 21 21 TRP HD1 H 1 7.019 0.000 . 1 . . . A 21 TRP HD1 . 34059 1 263 . 1 1 21 21 TRP HE1 H 1 9.717 0.000 . 1 . . . A 21 TRP HE1 . 34059 1 264 . 1 1 21 21 TRP HE3 H 1 7.181 0.000 . 1 . . . A 21 TRP HE3 . 34059 1 265 . 1 1 21 21 TRP HZ2 H 1 7.137 0.000 . 1 . . . A 21 TRP HZ2 . 34059 1 266 . 1 1 21 21 TRP HZ3 H 1 6.936 0.000 . 1 . . . A 21 TRP HZ3 . 34059 1 267 . 1 1 21 21 TRP HH2 H 1 6.773 0.000 . 1 . . . A 21 TRP HH2 . 34059 1 268 . 1 1 21 21 TRP CA C 13 56.807 0.000 . 1 . . . A 21 TRP CA . 34059 1 269 . 1 1 21 21 TRP CB C 13 28.339 0.000 . 1 . . . A 21 TRP CB . 34059 1 270 . 1 1 21 21 TRP CD1 C 13 124.787 0.000 . 1 . . . A 21 TRP CD1 . 34059 1 271 . 1 1 21 21 TRP CE3 C 13 119.448 0.000 . 1 . . . A 21 TRP CE3 . 34059 1 272 . 1 1 21 21 TRP CZ2 C 13 111.825 0.000 . 1 . . . A 21 TRP CZ2 . 34059 1 273 . 1 1 21 21 TRP CZ3 C 13 121.467 0.000 . 1 . . . A 21 TRP CZ3 . 34059 1 274 . 1 1 21 21 TRP CH2 C 13 119.422 0.000 . 1 . . . A 21 TRP CH2 . 34059 1 275 . 1 1 21 21 TRP N N 15 129.318 0.000 . 1 . . . A 21 TRP N . 34059 1 276 . 1 1 21 21 TRP NE1 N 15 128.396 0.000 . 1 . . . A 21 TRP NE1 . 34059 1 stop_ save_