data_27471 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27471 _Entry.Title ; peptide AapA1 toxin of Helicobacter pylori ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-03 _Entry.Accession_date 2018-05-03 _Entry.Last_release_date 2018-05-03 _Entry.Original_release_date 2018-05-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '1H chemical shift list' _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 Dursun Korkut . N. . . 27471 2 Gilmar Salgado . F. . . 27471 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27471 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 31 27471 '1H chemical shifts' 222 27471 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 . . 2020-02-28 . original BMRB . 27471 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27471 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31476357 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural insights into the AapA1 toxin of Helicobacter pylori ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Gen. Subj.' _Citation.Journal_name_full 'Biochimica et biophysica acta. General subjects' _Citation.Journal_volume 1864 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1872-8006 _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 129423 _Citation.Page_last 129423 _Citation.Year 2020 _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 'Dursun Nizam' Korkut D. N. . . 27471 1 2 Isabel Alves I. D. . . 27471 1 3 Alexander Vogel A. . . . 27471 1 4 Sandrine Chabas S. . . . 27471 1 5 Cynthia Sharma C. M. . . 27471 1 6 Denis Martinez D. . . . 27471 1 7 Antoine Loquet A. . . . 27471 1 8 Gilmar Salgado G. F. . . 27471 1 9 Fabien Darfeuille F. . . . 27471 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'peptide toxin antitoxin' 27471 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27471 _Assembly.ID 1 _Assembly.Name AapA1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3430 _Assembly.Enzyme_commission_number . _Assembly.Details 'single polypeptide' _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 AapA1 1 $AapA1 A . yes native no no . . . 27471 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AapA1 _Entity.Sf_category entity _Entity.Sf_framecode AapA1 _Entity.Entry_ID 27471 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AapA1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MATKHGKNSWKTLYLKISFL GCKVVVLLKR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-30 _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3435.22 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'toxin antitoxin' 27471 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27471 1 2 . ALA . 27471 1 3 . THR . 27471 1 4 . LYS . 27471 1 5 . HIS . 27471 1 6 . GLY . 27471 1 7 . LYS . 27471 1 8 . ASN . 27471 1 9 . SER . 27471 1 10 . TRP . 27471 1 11 . LYS . 27471 1 12 . THR . 27471 1 13 . LEU . 27471 1 14 . TYR . 27471 1 15 . LEU . 27471 1 16 . LYS . 27471 1 17 . ILE . 27471 1 18 . SER . 27471 1 19 . PHE . 27471 1 20 . LEU . 27471 1 21 . GLY . 27471 1 22 . CYS . 27471 1 23 . LYS . 27471 1 24 . VAL . 27471 1 25 . VAL . 27471 1 26 . VAL . 27471 1 27 . LEU . 27471 1 28 . LEU . 27471 1 29 . LYS . 27471 1 30 . ARG . 27471 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 . MET 1 1 27471 1 . ALA 2 2 27471 1 . THR 3 3 27471 1 . LYS 4 4 27471 1 . HIS 5 5 27471 1 . GLY 6 6 27471 1 . LYS 7 7 27471 1 . ASN 8 8 27471 1 . SER 9 9 27471 1 . TRP 10 10 27471 1 . LYS 11 11 27471 1 . THR 12 12 27471 1 . LEU 13 13 27471 1 . TYR 14 14 27471 1 . LEU 15 15 27471 1 . LYS 16 16 27471 1 . ILE 17 17 27471 1 . SER 18 18 27471 1 . PHE 19 19 27471 1 . LEU 20 20 27471 1 . GLY 21 21 27471 1 . CYS 22 22 27471 1 . LYS 23 23 27471 1 . VAL 24 24 27471 1 . VAL 25 25 27471 1 . VAL 26 26 27471 1 . LEU 27 27 27471 1 . LEU 28 28 27471 1 . LYS 29 29 27471 1 . ARG 30 30 27471 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 27471 _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 $AapA1 . 210 organism . 'Helicobacter pylori' 'Helicobacter pylori' . . Bacteria . Helicobacter pylori . . . . . . . . . . . . . 27471 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 27471 _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 $AapA1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 27471 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27471 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '40 % TFE, 60% buffer containing 10 mM acetic acid, 10 mM NaCl, 2 mM DTT at pH 4.7' _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 AapA1 'natural abundance' . . 1 $AapA1 . . 1.5 . . mM 5 . . . 27471 1 2 AapA1 'natural abundance' . . 1 $AapA1 . . 0.2 . . mM 5 . . . 27471 1 3 TFE 'natural abundance' . . . . . . 40 . . % . . . . 27471 1 4 'acetic acid' 'natural abundance' . . . . . . 10 . . mM . . . . 27471 1 5 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 27471 1 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27471 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 27471 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 30 5 mM 27471 1 pH 4.7 0.1 pH 27471 1 pressure 1 . atm 27471 1 temperature 303 1 K 27471 1 stop_ save_ ############################ # Computer software used # ############################ save_TopSpin_3.1 _Software.Sf_category software _Software.Sf_framecode TopSpin_3.1 _Software.Entry_ID 27471 _Software.ID 1 _Software.Type . _Software.Name TopSpin_3.1 _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27471 1 CCPN . . 27471 1 Goddard . . 27471 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27471 1 . collection 27471 1 . 'data analysis' 27471 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 27471 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27471 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27471 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 800 . . . 27471 1 2 spectrometer_2 Bruker Avance . 700 . . . 27471 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 27471 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27471 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27471 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27471 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 27471 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.00 internal direct 1.000000000 . . . . . 27471 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 27471 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 27471 1 2 '2D 1H-1H TOCSY' . . . 27471 1 3 '2D 1H-13C HSQC' . . . 27471 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 1 $TopSpin_3.1 . . 27471 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET HA H 1 4.171 0.000 . . . . . . . 1 M HA . 27471 1 2 . 1 . 1 1 1 MET HB2 H 1 2.230 0.000 . . . . . . . 1 M QB . 27471 1 3 . 1 . 1 1 1 MET HB3 H 1 2.230 0.000 . . . . . . . 1 M QB . 27471 1 4 . 1 . 1 2 2 ALA H H 1 8.680 0.000 . . . . . . . 2 A HN . 27471 1 5 . 1 . 1 2 2 ALA HA H 1 4.539 0.000 . . . . . . . 2 A HA . 27471 1 6 . 1 . 1 2 2 ALA HB1 H 1 1.466 0.000 . . . . . . . 2 A QB . 27471 1 7 . 1 . 1 2 2 ALA HB2 H 1 1.466 0.000 . . . . . . . 2 A QB . 27471 1 8 . 1 . 1 2 2 ALA HB3 H 1 1.466 0.000 . . . . . . . 2 A QB . 27471 1 9 . 1 . 1 2 2 ALA N N 15 126.916 0.000 . . . . . . . 2 A N . 27471 1 10 . 1 . 1 3 3 THR H H 1 8.123 0.000 . . . . . . . 3 T HN . 27471 1 11 . 1 . 1 3 3 THR HA H 1 4.405 0.000 . . . . . . . 3 T HA . 27471 1 12 . 1 . 1 3 3 THR HB H 1 4.237 0.000 . . . . . . . 3 T HB . 27471 1 13 . 1 . 1 3 3 THR HG21 H 1 1.223 0.000 . . . . . . . 3 T QG2 . 27471 1 14 . 1 . 1 3 3 THR HG22 H 1 1.223 0.000 . . . . . . . 3 T QG2 . 27471 1 15 . 1 . 1 3 3 THR HG23 H 1 1.223 0.000 . . . . . . . 3 T QG2 . 27471 1 16 . 1 . 1 3 3 THR N N 15 113.359 0.000 . . . . . . . 3 T N . 27471 1 17 . 1 . 1 4 4 LYS H H 1 8.283 0.000 . . . . . . . 4 K HN . 27471 1 18 . 1 . 1 4 4 LYS HA H 1 4.353 0.000 . . . . . . . 4 K HA . 27471 1 19 . 1 . 1 4 4 LYS HB2 H 1 1.759 0.000 . . . . . . . 4 K HB2 . 27471 1 20 . 1 . 1 4 4 LYS HB3 H 1 1.838 0.000 . . . . . . . 4 K HB3 . 27471 1 21 . 1 . 1 4 4 LYS HG2 H 1 1.475 0.000 . . . . . . . 4 K HG2 . 27471 1 22 . 1 . 1 4 4 LYS HG3 H 1 1.409 0.000 . . . . . . . 4 K HG3 . 27471 1 23 . 1 . 1 4 4 LYS HD2 H 1 1.711 0.000 . . . . . . . 4 K QD . 27471 1 24 . 1 . 1 4 4 LYS HD3 H 1 1.711 0.000 . . . . . . . 4 K QD . 27471 1 25 . 1 . 1 4 4 LYS HE2 H 1 3.021 0.000 . . . . . . . 4 K QE . 27471 1 26 . 1 . 1 4 4 LYS HE3 H 1 3.021 0.000 . . . . . . . 4 K QE . 27471 1 27 . 1 . 1 4 4 LYS N N 15 122.721 0.000 . . . . . . . 4 K N . 27471 1 28 . 1 . 1 5 5 HIS H H 1 8.470 0.000 . . . . . . . 5 H HN . 27471 1 29 . 1 . 1 5 5 HIS HA H 1 4.794 0.000 . . . . . . . 5 H HA . 27471 1 30 . 1 . 1 5 5 HIS HB2 H 1 3.219 0.000 . . . . . . . 5 H HB2 . 27471 1 31 . 1 . 1 5 5 HIS HB3 H 1 3.344 0.000 . . . . . . . 5 H HB3 . 27471 1 32 . 1 . 1 5 5 HIS HD1 H 1 7.349 0.000 . . . . . . . 5 H HD1 . 27471 1 33 . 1 . 1 5 5 HIS N N 15 118.357 0.000 . . . . . . . 5 H N . 27471 1 34 . 1 . 1 6 6 GLY H H 1 8.447 0.000 . . . . . . . 6 G HN . 27471 1 35 . 1 . 1 6 6 GLY HA2 H 1 4.030 0.000 . . . . . . . 6 G HA1 . 27471 1 36 . 1 . 1 6 6 GLY HA3 H 1 4.106 0.000 . . . . . . . 6 G HA2 . 27471 1 37 . 1 . 1 6 6 GLY N N 15 109.207 0.000 . . . . . . . 6 G N . 27471 1 38 . 1 . 1 7 7 LYS H H 1 8.348 0.000 . . . . . . . 7 K HN . 27471 1 39 . 1 . 1 7 7 LYS HA H 1 4.350 0.000 . . . . . . . 7 K HA . 27471 1 40 . 1 . 1 7 7 LYS HB2 H 1 1.833 0.000 . . . . . . . 7 K HB2 . 27471 1 41 . 1 . 1 7 7 LYS HB3 H 1 1.915 0.000 . . . . . . . 7 K HB3 . 27471 1 42 . 1 . 1 7 7 LYS HG2 H 1 1.464 0.000 . . . . . . . 7 K HG2 . 27471 1 43 . 1 . 1 7 7 LYS HG3 H 1 1.514 0.000 . . . . . . . 7 K HG3 . 27471 1 44 . 1 . 1 7 7 LYS HD2 H 1 1.711 0.000 . . . . . . . 7 K QD . 27471 1 45 . 1 . 1 7 7 LYS HD3 H 1 1.711 0.000 . . . . . . . 7 K QD . 27471 1 46 . 1 . 1 7 7 LYS HE2 H 1 3.041 0.000 . . . . . . . 7 K QE . 27471 1 47 . 1 . 1 7 7 LYS HE3 H 1 3.041 0.000 . . . . . . . 7 K QE . 27471 1 48 . 1 . 1 7 7 LYS N N 15 120.646 0.000 . . . . . . . 7 K N . 27471 1 49 . 1 . 1 8 8 ASN H H 1 8.522 0.000 . . . . . . . 8 N HN . 27471 1 50 . 1 . 1 8 8 ASN HA H 1 4.767 0.000 . . . . . . . 8 N HA . 27471 1 51 . 1 . 1 8 8 ASN HB2 H 1 2.797 0.000 . . . . . . . 8 N QB . 27471 1 52 . 1 . 1 8 8 ASN HB3 H 1 2.797 0.000 . . . . . . . 8 N QB . 27471 1 53 . 1 . 1 8 8 ASN HD21 H 1 6.854 0.000 . . . . . . . 8 N HD21 . 27471 1 54 . 1 . 1 8 8 ASN HD22 H 1 7.560 0.000 . . . . . . . 8 N HD22 . 27471 1 55 . 1 . 1 8 8 ASN N N 15 118.151 0.000 . . . . . . . 8 N N . 27471 1 56 . 1 . 1 8 8 ASN ND2 N 15 111.724 0.000 . . . . . . . 8 N ND2 . 27471 1 57 . 1 . 1 9 9 SER H H 1 8.269 0.000 . . . . . . . 9 S HN . 27471 1 58 . 1 . 1 9 9 SER HA H 1 4.424 0.000 . . . . . . . 9 S HA . 27471 1 59 . 1 . 1 9 9 SER HB2 H 1 3.947 0.000 . . . . . . . 9 S HB2 . 27471 1 60 . 1 . 1 9 9 SER HB3 H 1 3.923 0.000 . . . . . . . 9 S HB3 . 27471 1 61 . 1 . 1 9 9 SER N N 15 116.324 0.000 . . . . . . . 9 S N . 27471 1 62 . 1 . 1 10 10 TRP H H 1 8.034 0.000 . . . . . . . 10 W HN . 27471 1 63 . 1 . 1 10 10 TRP HA H 1 4.505 0.000 . . . . . . . 10 W HA . 27471 1 64 . 1 . 1 10 10 TRP HB2 H 1 3.422 0.000 . . . . . . . 10 W HB2 . 27471 1 65 . 1 . 1 10 10 TRP HB3 H 1 3.341 0.000 . . . . . . . 10 W HB3 . 27471 1 66 . 1 . 1 10 10 TRP HD1 H 1 7.351 0.000 . . . . . . . 10 W HD1 . 27471 1 67 . 1 . 1 10 10 TRP HE1 H 1 9.899 0.000 . . . . . . . 10 W HE1 . 27471 1 68 . 1 . 1 10 10 TRP HE3 H 1 7.516 0.000 . . . . . . . 10 W HE3 . 27471 1 69 . 1 . 1 10 10 TRP HZ2 H 1 7.428 0.000 . . . . . . . 10 W HZ2 . 27471 1 70 . 1 . 1 10 10 TRP HZ3 H 1 6.967 0.000 . . . . . . . 10 W HZ3 . 27471 1 71 . 1 . 1 10 10 TRP HH2 H 1 7.119 0.000 . . . . . . . 10 W HH2 . 27471 1 72 . 1 . 1 10 10 TRP N N 15 122.523 0.000 . . . . . . . 10 W N . 27471 1 73 . 1 . 1 10 10 TRP NE1 N 15 127.644 0.000 . . . . . . . 10 W NE1 . 27471 1 74 . 1 . 1 11 11 LYS H H 1 7.646 0.000 . . . . . . . 11 K HN . 27471 1 75 . 1 . 1 11 11 LYS HA H 1 3.827 0.000 . . . . . . . 11 K HA . 27471 1 76 . 1 . 1 11 11 LYS HB2 H 1 1.645 0.000 . . . . . . . 11 K HB2 . 27471 1 77 . 1 . 1 11 11 LYS HB3 H 1 1.750 0.000 . . . . . . . 11 K HB3 . 27471 1 78 . 1 . 1 11 11 LYS HG2 H 1 1.060 0.000 . . . . . . . 11 K HG2 . 27471 1 79 . 1 . 1 11 11 LYS HG3 H 1 1.112 0.000 . . . . . . . 11 K HG3 . 27471 1 80 . 1 . 1 11 11 LYS HE2 H 1 2.917 0.000 . . . . . . . 11 K QE . 27471 1 81 . 1 . 1 11 11 LYS HE3 H 1 2.917 0.000 . . . . . . . 11 K QE . 27471 1 82 . 1 . 1 11 11 LYS N N 15 119.155 0.000 . . . . . . . 11 K N . 27471 1 83 . 1 . 1 12 12 THR H H 1 7.633 0.000 . . . . . . . 12 T HN . 27471 1 84 . 1 . 1 12 12 THR HA H 1 3.963 0.000 . . . . . . . 12 T HA . 27471 1 85 . 1 . 1 12 12 THR HB H 1 4.281 0.000 . . . . . . . 12 T HB . 27471 1 86 . 1 . 1 12 12 THR HG21 H 1 1.292 0.000 . . . . . . . 12 T QG2 . 27471 1 87 . 1 . 1 12 12 THR HG22 H 1 1.292 0.000 . . . . . . . 12 T QG2 . 27471 1 88 . 1 . 1 12 12 THR HG23 H 1 1.292 0.000 . . . . . . . 12 T QG2 . 27471 1 89 . 1 . 1 12 12 THR N N 15 111.427 0.000 . . . . . . . 12 T N . 27471 1 90 . 1 . 1 13 13 LEU H H 1 7.563 0.000 . . . . . . . 13 L HN . 27471 1 91 . 1 . 1 13 13 LEU HA H 1 4.148 0.000 . . . . . . . 13 L HA . 27471 1 92 . 1 . 1 13 13 LEU HB2 H 1 1.689 0.000 . . . . . . . 13 L QB . 27471 1 93 . 1 . 1 13 13 LEU HB3 H 1 1.689 0.000 . . . . . . . 13 L QB . 27471 1 94 . 1 . 1 13 13 LEU HG H 1 1.858 0.000 . . . . . . . 13 L HG . 27471 1 95 . 1 . 1 13 13 LEU HD21 H 1 0.937 0.000 . . . . . . . 13 L QD2 . 27471 1 96 . 1 . 1 13 13 LEU HD22 H 1 0.937 0.000 . . . . . . . 13 L QD2 . 27471 1 97 . 1 . 1 13 13 LEU HD23 H 1 0.937 0.000 . . . . . . . 13 L QD2 . 27471 1 98 . 1 . 1 13 13 LEU N N 15 122.380 0.000 . . . . . . . 13 L N . 27471 1 99 . 1 . 1 14 14 TYR H H 1 8.210 0.000 . . . . . . . 14 Y HN . 27471 1 100 . 1 . 1 14 14 TYR HA H 1 4.133 0.000 . . . . . . . 14 Y HA . 27471 1 101 . 1 . 1 14 14 TYR HB2 H 1 3.057 0.000 . . . . . . . 14 Y HB2 . 27471 1 102 . 1 . 1 14 14 TYR HB3 H 1 2.980 0.000 . . . . . . . 14 Y HB3 . 27471 1 103 . 1 . 1 14 14 TYR HD1 H 1 7.054 0.000 . . . . . . . 14 Y QD . 27471 1 104 . 1 . 1 14 14 TYR HD2 H 1 7.054 0.000 . . . . . . . 14 Y QD . 27471 1 105 . 1 . 1 14 14 TYR HE1 H 1 6.821 0.000 . . . . . . . 14 Y QE . 27471 1 106 . 1 . 1 14 14 TYR HE2 H 1 6.821 0.000 . . . . . . . 14 Y QE . 27471 1 107 . 1 . 1 14 14 TYR N N 15 117.925 0.000 . . . . . . . 14 Y N . 27471 1 108 . 1 . 1 15 15 LEU H H 1 8.180 0.000 . . . . . . . 15 L HN . 27471 1 109 . 1 . 1 15 15 LEU HA H 1 3.967 0.000 . . . . . . . 15 L HA . 27471 1 110 . 1 . 1 15 15 LEU HB2 H 1 1.923 0.000 . . . . . . . 15 L HB2 . 27471 1 111 . 1 . 1 15 15 LEU HB3 H 1 1.847 0.000 . . . . . . . 15 L HB3 . 27471 1 112 . 1 . 1 15 15 LEU HG H 1 1.604 0.000 . . . . . . . 15 L HG . 27471 1 113 . 1 . 1 15 15 LEU HD21 H 1 0.932 0.000 . . . . . . . 15 L QD2 . 27471 1 114 . 1 . 1 15 15 LEU HD22 H 1 0.932 0.000 . . . . . . . 15 L QD2 . 27471 1 115 . 1 . 1 15 15 LEU HD23 H 1 0.932 0.000 . . . . . . . 15 L QD2 . 27471 1 116 . 1 . 1 15 15 LEU N N 15 120.701 0.000 . . . . . . . 15 L N . 27471 1 117 . 1 . 1 16 16 LYS H H 1 7.942 0.000 . . . . . . . 16 K HN . 27471 1 118 . 1 . 1 16 16 LYS HA H 1 4.064 0.000 . . . . . . . 16 K HA . 27471 1 119 . 1 . 1 16 16 LYS HB2 H 1 2.074 0.000 . . . . . . . 16 K HB2 . 27471 1 120 . 1 . 1 16 16 LYS HB3 H 1 1.974 0.000 . . . . . . . 16 K HB3 . 27471 1 121 . 1 . 1 16 16 LYS HG2 H 1 1.442 0.000 . . . . . . . 16 K HG2 . 27471 1 122 . 1 . 1 16 16 LYS HG3 H 1 1.290 0.000 . . . . . . . 16 K HG3 . 27471 1 123 . 1 . 1 16 16 LYS HD2 H 1 1.702 0.000 . . . . . . . 16 K QD . 27471 1 124 . 1 . 1 16 16 LYS HD3 H 1 1.702 0.000 . . . . . . . 16 K QD . 27471 1 125 . 1 . 1 16 16 LYS HE2 H 1 2.922 0.000 . . . . . . . 16 K QE . 27471 1 126 . 1 . 1 16 16 LYS HE3 H 1 2.922 0.000 . . . . . . . 16 K QE . 27471 1 127 . 1 . 1 16 16 LYS N N 15 119.019 0.000 . . . . . . . 16 K N . 27471 1 128 . 1 . 1 17 17 ILE H H 1 8.534 0.000 . . . . . . . 17 I HN . 27471 1 129 . 1 . 1 17 17 ILE HA H 1 3.838 0.000 . . . . . . . 17 I HA . 27471 1 130 . 1 . 1 17 17 ILE HB H 1 1.903 0.000 . . . . . . . 17 I HB . 27471 1 131 . 1 . 1 17 17 ILE HG12 H 1 1.256 0.000 . . . . . . . 17 I QG1 . 27471 1 132 . 1 . 1 17 17 ILE HG13 H 1 1.256 0.000 . . . . . . . 17 I QG1 . 27471 1 133 . 1 . 1 17 17 ILE HG21 H 1 0.934 0.000 . . . . . . . 17 I QG2 . 27471 1 134 . 1 . 1 17 17 ILE HG22 H 1 0.934 0.000 . . . . . . . 17 I QG2 . 27471 1 135 . 1 . 1 17 17 ILE HG23 H 1 0.934 0.000 . . . . . . . 17 I QG2 . 27471 1 136 . 1 . 1 17 17 ILE HD11 H 1 0.851 0.000 . . . . . . . 17 I QD1 . 27471 1 137 . 1 . 1 17 17 ILE HD12 H 1 0.851 0.000 . . . . . . . 17 I QD1 . 27471 1 138 . 1 . 1 17 17 ILE HD13 H 1 0.851 0.000 . . . . . . . 17 I QD1 . 27471 1 139 . 1 . 1 17 17 ILE N N 15 117.741 0.000 . . . . . . . 17 I N . 27471 1 140 . 1 . 1 18 18 SER H H 1 8.145 0.000 . . . . . . . 18 S HN . 27471 1 141 . 1 . 1 18 18 SER HA H 1 4.143 0.000 . . . . . . . 18 S HA . 27471 1 142 . 1 . 1 18 18 SER HB2 H 1 3.920 0.000 . . . . . . . 18 S HB2 . 27471 1 143 . 1 . 1 18 18 SER HB3 H 1 3.694 0.000 . . . . . . . 18 S HB3 . 27471 1 144 . 1 . 1 18 18 SER N N 15 116.397 0.000 . . . . . . . 18 S N . 27471 1 145 . 1 . 1 19 19 PHE H H 1 8.169 0.000 . . . . . . . 19 F HN . 27471 1 146 . 1 . 1 19 19 PHE HA H 1 4.437 0.000 . . . . . . . 19 F HA . 27471 1 147 . 1 . 1 19 19 PHE HB2 H 1 3.262 0.000 . . . . . . . 19 F QB . 27471 1 148 . 1 . 1 19 19 PHE HB3 H 1 3.262 0.000 . . . . . . . 19 F QB . 27471 1 149 . 1 . 1 19 19 PHE HD1 H 1 7.270 0.000 . . . . . . . 19 F QD . 27471 1 150 . 1 . 1 19 19 PHE HD2 H 1 7.270 0.000 . . . . . . . 19 F QD . 27471 1 151 . 1 . 1 19 19 PHE HE1 H 1 7.301 0.000 . . . . . . . 19 F QE . 27471 1 152 . 1 . 1 19 19 PHE HE2 H 1 7.301 0.000 . . . . . . . 19 F QE . 27471 1 153 . 1 . 1 19 19 PHE N N 15 122.036 0.000 . . . . . . . 19 F N . 27471 1 154 . 1 . 1 20 20 LEU H H 1 8.240 0.000 . . . . . . . 20 L HN . 27471 1 155 . 1 . 1 20 20 LEU HA H 1 4.130 0.000 . . . . . . . 20 L HA . 27471 1 156 . 1 . 1 20 20 LEU HB2 H 1 1.888 0.000 . . . . . . . 20 L QB . 27471 1 157 . 1 . 1 20 20 LEU HB3 H 1 1.888 0.000 . . . . . . . 20 L QB . 27471 1 158 . 1 . 1 20 20 LEU HG H 1 1.633 0.000 . . . . . . . 20 L HG . 27471 1 159 . 1 . 1 20 20 LEU HD21 H 1 0.939 0.000 . . . . . . . 20 L QD2 . 27471 1 160 . 1 . 1 20 20 LEU HD22 H 1 0.939 0.000 . . . . . . . 20 L QD2 . 27471 1 161 . 1 . 1 20 20 LEU HD23 H 1 0.939 0.000 . . . . . . . 20 L QD2 . 27471 1 162 . 1 . 1 20 20 LEU N N 15 119.824 0.000 . . . . . . . 20 L N . 27471 1 163 . 1 . 1 21 21 GLY H H 1 8.336 0.000 . . . . . . . 21 G HN . 27471 1 164 . 1 . 1 21 21 GLY HA2 H 1 3.865 0.000 . . . . . . . 21 G HA1 . 27471 1 165 . 1 . 1 21 21 GLY HA3 H 1 3.927 0.000 . . . . . . . 21 G HA2 . 27471 1 166 . 1 . 1 21 21 GLY N N 15 105.579 0.000 . . . . . . . 21 G N . 27471 1 167 . 1 . 1 22 22 CYS H H 1 7.940 0.000 . . . . . . . 22 C HN . 27471 1 168 . 1 . 1 22 22 CYS HA H 1 4.315 0.000 . . . . . . . 22 C HA . 27471 1 169 . 1 . 1 22 22 CYS HB2 H 1 2.949 0.000 . . . . . . . 22 C HB2 . 27471 1 170 . 1 . 1 22 22 CYS HB3 H 1 3.069 0.000 . . . . . . . 22 C HB3 . 27471 1 171 . 1 . 1 22 22 CYS N N 15 117.547 0.000 . . . . . . . 22 C N . 27471 1 172 . 1 . 1 23 23 LYS H H 1 7.868 0.000 . . . . . . . 23 K HN . 27471 1 173 . 1 . 1 23 23 LYS HA H 1 4.111 0.000 . . . . . . . 23 K HA . 27471 1 174 . 1 . 1 23 23 LYS HB2 H 1 1.914 0.000 . . . . . . . 23 K HB2 . 27471 1 175 . 1 . 1 23 23 LYS HB3 H 1 1.916 0.000 . . . . . . . 23 K HB3 . 27471 1 176 . 1 . 1 23 23 LYS HG2 H 1 1.414 0.000 . . . . . . . 23 K HG2 . 27471 1 177 . 1 . 1 23 23 LYS HG3 H 1 1.508 0.000 . . . . . . . 23 K HG3 . 27471 1 178 . 1 . 1 23 23 LYS HD2 H 1 1.704 0.000 . . . . . . . 23 K QD . 27471 1 179 . 1 . 1 23 23 LYS HD3 H 1 1.704 0.000 . . . . . . . 23 K QD . 27471 1 180 . 1 . 1 23 23 LYS HE2 H 1 2.896 0.000 . . . . . . . 23 K QE . 27471 1 181 . 1 . 1 23 23 LYS HE3 H 1 2.896 0.000 . . . . . . . 23 K QE . 27471 1 182 . 1 . 1 23 23 LYS N N 15 119.364 0.000 . . . . . . . 23 K N . 27471 1 183 . 1 . 1 24 24 VAL H H 1 7.830 0.000 . . . . . . . 24 V HN . 27471 1 184 . 1 . 1 24 24 VAL HA H 1 3.770 0.000 . . . . . . . 24 V HA . 27471 1 185 . 1 . 1 24 24 VAL HB H 1 2.199 0.000 . . . . . . . 24 V HB . 27471 1 186 . 1 . 1 24 24 VAL HG11 H 1 0.968 0.000 . . . . . . . 24 V QG1 . 27471 1 187 . 1 . 1 24 24 VAL HG12 H 1 0.968 0.000 . . . . . . . 24 V QG1 . 27471 1 188 . 1 . 1 24 24 VAL HG13 H 1 0.968 0.000 . . . . . . . 24 V QG1 . 27471 1 189 . 1 . 1 24 24 VAL HG21 H 1 1.038 0.000 . . . . . . . 24 V QG2 . 27471 1 190 . 1 . 1 24 24 VAL HG22 H 1 1.038 0.000 . . . . . . . 24 V QG2 . 27471 1 191 . 1 . 1 24 24 VAL HG23 H 1 1.038 0.000 . . . . . . . 24 V QG2 . 27471 1 192 . 1 . 1 24 24 VAL N N 15 117.394 0.000 . . . . . . . 24 V N . 27471 1 193 . 1 . 1 25 25 VAL H H 1 7.590 0.000 . . . . . . . 25 V HN . 27471 1 194 . 1 . 1 25 25 VAL HA H 1 3.706 0.000 . . . . . . . 25 V HA . 27471 1 195 . 1 . 1 25 25 VAL HB H 1 2.199 0.000 . . . . . . . 25 V HB . 27471 1 196 . 1 . 1 25 25 VAL HG11 H 1 0.968 0.000 . . . . . . . 25 V QG1 . 27471 1 197 . 1 . 1 25 25 VAL HG12 H 1 0.968 0.000 . . . . . . . 25 V QG1 . 27471 1 198 . 1 . 1 25 25 VAL HG13 H 1 0.968 0.000 . . . . . . . 25 V QG1 . 27471 1 199 . 1 . 1 25 25 VAL HG21 H 1 1.058 0.000 . . . . . . . 25 V QG2 . 27471 1 200 . 1 . 1 25 25 VAL HG22 H 1 1.058 0.000 . . . . . . . 25 V QG2 . 27471 1 201 . 1 . 1 25 25 VAL HG23 H 1 1.058 0.000 . . . . . . . 25 V QG2 . 27471 1 202 . 1 . 1 25 25 VAL N N 15 117.646 0.000 . . . . . . . 25 V N . 27471 1 203 . 1 . 1 26 26 VAL H H 1 7.464 0.000 . . . . . . . 26 V HN . 27471 1 204 . 1 . 1 26 26 VAL HA H 1 3.763 0.000 . . . . . . . 26 V HA . 27471 1 205 . 1 . 1 26 26 VAL HB H 1 2.207 0.000 . . . . . . . 26 V HB . 27471 1 206 . 1 . 1 26 26 VAL HG11 H 1 0.973 0.000 . . . . . . . 26 V QG1 . 27471 1 207 . 1 . 1 26 26 VAL HG12 H 1 0.973 0.000 . . . . . . . 26 V QG1 . 27471 1 208 . 1 . 1 26 26 VAL HG13 H 1 0.973 0.000 . . . . . . . 26 V QG1 . 27471 1 209 . 1 . 1 26 26 VAL HG21 H 1 1.059 0.000 . . . . . . . 26 V QG2 . 27471 1 210 . 1 . 1 26 26 VAL HG22 H 1 1.059 0.000 . . . . . . . 26 V QG2 . 27471 1 211 . 1 . 1 26 26 VAL HG23 H 1 1.059 0.000 . . . . . . . 26 V QG2 . 27471 1 212 . 1 . 1 26 26 VAL N N 15 117.313 0.000 . . . . . . . 26 V N . 27471 1 213 . 1 . 1 27 27 LEU H H 1 7.820 0.000 . . . . . . . 27 L HN . 27471 1 214 . 1 . 1 27 27 LEU HA H 1 4.182 0.000 . . . . . . . 27 L HA . 27471 1 215 . 1 . 1 27 27 LEU HB2 H 1 1.776 0.000 . . . . . . . 27 L HB2 . 27471 1 216 . 1 . 1 27 27 LEU HB3 H 1 1.919 0.000 . . . . . . . 27 L HB3 . 27471 1 217 . 1 . 1 27 27 LEU HG H 1 1.616 0.000 . . . . . . . 27 L HG . 27471 1 218 . 1 . 1 27 27 LEU HD11 H 1 0.882 0.000 . . . . . . . 27 L QD1 . 27471 1 219 . 1 . 1 27 27 LEU HD12 H 1 0.882 0.000 . . . . . . . 27 L QD1 . 27471 1 220 . 1 . 1 27 27 LEU HD13 H 1 0.882 0.000 . . . . . . . 27 L QD1 . 27471 1 221 . 1 . 1 27 27 LEU HD21 H 1 0.905 0.000 . . . . . . . 27 L QD2 . 27471 1 222 . 1 . 1 27 27 LEU HD22 H 1 0.905 0.000 . . . . . . . 27 L QD2 . 27471 1 223 . 1 . 1 27 27 LEU HD23 H 1 0.905 0.000 . . . . . . . 27 L QD2 . 27471 1 224 . 1 . 1 27 27 LEU N N 15 119.418 0.000 . . . . . . . 27 L N . 27471 1 225 . 1 . 1 28 28 LEU H H 1 7.985 0.000 . . . . . . . 28 L HN . 27471 1 226 . 1 . 1 28 28 LEU HA H 1 4.292 0.000 . . . . . . . 28 L HA . 27471 1 227 . 1 . 1 28 28 LEU HB2 H 1 1.879 0.000 . . . . . . . 28 L QB . 27471 1 228 . 1 . 1 28 28 LEU HB3 H 1 1.879 0.000 . . . . . . . 28 L QB . 27471 1 229 . 1 . 1 28 28 LEU HG H 1 1.565 0.000 . . . . . . . 28 L HG . 27471 1 230 . 1 . 1 28 28 LEU HD21 H 1 0.864 0.000 . . . . . . . 28 L QD2 . 27471 1 231 . 1 . 1 28 28 LEU HD22 H 1 0.864 0.000 . . . . . . . 28 L QD2 . 27471 1 232 . 1 . 1 28 28 LEU HD23 H 1 0.864 0.000 . . . . . . . 28 L QD2 . 27471 1 233 . 1 . 1 28 28 LEU N N 15 117.697 0.000 . . . . . . . 28 L N . 27471 1 234 . 1 . 1 29 29 LYS H H 1 7.921 0.000 . . . . . . . 29 K HN . 27471 1 235 . 1 . 1 29 29 LYS HA H 1 4.313 0.000 . . . . . . . 29 K HA . 27471 1 236 . 1 . 1 29 29 LYS HB2 H 1 1.954 0.000 . . . . . . . 29 K HB2 . 27471 1 237 . 1 . 1 29 29 LYS HB3 H 1 1.879 0.000 . . . . . . . 29 K HB3 . 27471 1 238 . 1 . 1 29 29 LYS HG2 H 1 1.496 0.000 . . . . . . . 29 K QG . 27471 1 239 . 1 . 1 29 29 LYS HG3 H 1 1.496 0.000 . . . . . . . 29 K QG . 27471 1 240 . 1 . 1 29 29 LYS HD2 H 1 1.706 0.000 . . . . . . . 29 K HD2 . 27471 1 241 . 1 . 1 29 29 LYS HE2 H 1 2.982 0.000 . . . . . . . 29 K QE . 27471 1 242 . 1 . 1 29 29 LYS HE3 H 1 2.982 0.000 . . . . . . . 29 K QE . 27471 1 243 . 1 . 1 29 29 LYS N N 15 118.101 0.000 . . . . . . . 29 K N . 27471 1 244 . 1 . 1 30 30 ARG H H 1 7.922 0.000 . . . . . . . 30 R HN . 27471 1 245 . 1 . 1 30 30 ARG HA H 1 4.359 0.000 . . . . . . . 30 R HA . 27471 1 246 . 1 . 1 30 30 ARG HB2 H 1 1.907 0.000 . . . . . . . 30 R HB2 . 27471 1 247 . 1 . 1 30 30 ARG HB3 H 1 2.015 0.000 . . . . . . . 30 R HB3 . 27471 1 248 . 1 . 1 30 30 ARG HG2 H 1 1.734 0.000 . . . . . . . 30 R QG . 27471 1 249 . 1 . 1 30 30 ARG HG3 H 1 1.734 0.000 . . . . . . . 30 R QG . 27471 1 250 . 1 . 1 30 30 ARG HD2 H 1 3.226 0.000 . . . . . . . 30 R QD . 27471 1 251 . 1 . 1 30 30 ARG HD3 H 1 3.226 0.000 . . . . . . . 30 R QD . 27471 1 252 . 1 . 1 30 30 ARG HE H 1 7.192 0.000 . . . . . . . 30 R HE . 27471 1 253 . 1 . 1 30 30 ARG N N 15 120.488 0.000 . . . . . . . 30 R N . 27471 1 stop_ save_