data_34270 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34270 _Entry.Title ; AapA1 V26A toxin from helicobacter pylori 26695 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-11 _Entry.Accession_date 2018-05-11 _Entry.Last_release_date 2018-05-16 _Entry.Original_release_date 2018-05-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34270 stop_ 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 D. Korkut D. N. . . 34270 2 G. Salgado G. . . . 34270 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AapA1 V26A toxin from helicobacter pylori 26695' . 34270 TOXIN . 34270 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34270 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 30 34270 '1H chemical shifts' 209 34270 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 . . 2019-09-06 2018-05-11 update BMRB 'update entry citation' 34270 1 . . 2018-05-18 2018-05-11 original author 'original release' 34270 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GIF . 34270 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34270 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bbagen.2019.129423 _Citation.PubMed_ID 31476357 _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 . _Citation.Journal_volume . _Citation.Journal_issue . _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 2019 _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 D. Korkut D. N. . . 34270 1 2 I. Alves I. D. . . 34270 1 3 A. Vogel A. . . . 34270 1 4 S. Chabas S. . . . 34270 1 5 C. Sharma C. M. . . 34270 1 6 D. Martinez D. . . . 34270 1 7 A. Loquet A. . . . 34270 1 8 G. Salgado G. F. . . 34270 1 9 F. Darfeuille F. . . . 34270 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34270 _Assembly.ID 1 _Assembly.Name 'Uncharacterized protein' _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 . . . . . . 34270 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34270 _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 ; MATKHGKNSWKTLYLKISFL GCKVVALLKR ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3443.265 _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 . MET . 34270 1 2 . ALA . 34270 1 3 . THR . 34270 1 4 . LYS . 34270 1 5 . HIS . 34270 1 6 . GLY . 34270 1 7 . LYS . 34270 1 8 . ASN . 34270 1 9 . SER . 34270 1 10 . TRP . 34270 1 11 . LYS . 34270 1 12 . THR . 34270 1 13 . LEU . 34270 1 14 . TYR . 34270 1 15 . LEU . 34270 1 16 . LYS . 34270 1 17 . ILE . 34270 1 18 . SER . 34270 1 19 . PHE . 34270 1 20 . LEU . 34270 1 21 . GLY . 34270 1 22 . CYS . 34270 1 23 . LYS . 34270 1 24 . VAL . 34270 1 25 . VAL . 34270 1 26 . ALA . 34270 1 27 . LEU . 34270 1 28 . LEU . 34270 1 29 . LYS . 34270 1 30 . ARG . 34270 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 34270 1 . ALA 2 2 34270 1 . THR 3 3 34270 1 . LYS 4 4 34270 1 . HIS 5 5 34270 1 . GLY 6 6 34270 1 . LYS 7 7 34270 1 . ASN 8 8 34270 1 . SER 9 9 34270 1 . TRP 10 10 34270 1 . LYS 11 11 34270 1 . THR 12 12 34270 1 . LEU 13 13 34270 1 . TYR 14 14 34270 1 . LEU 15 15 34270 1 . LYS 16 16 34270 1 . ILE 17 17 34270 1 . SER 18 18 34270 1 . PHE 19 19 34270 1 . LEU 20 20 34270 1 . GLY 21 21 34270 1 . CYS 22 22 34270 1 . LYS 23 23 34270 1 . VAL 24 24 34270 1 . VAL 25 25 34270 1 . ALA 26 26 34270 1 . LEU 27 27 34270 1 . LEU 28 28 34270 1 . LYS 29 29 34270 1 . ARG 30 30 34270 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 34270 _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 . 102617 organism . 'Helicobacter pylori SS1' 'Helicobacter pylori SS1' . . Bacteria . Helicobacter pylori . . . . . . . . . . . . . 34270 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 34270 _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' . . . . . . . . . . . . . . . . 34270 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34270 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM no labeling AapA1 V26A, 10 mM deuterated acetic acid, 10 mM deuterated DTT, 40 % deuterated TFE, trifluoroethanol/water. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'AapA1 V26A' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34270 1 2 'acetic acid' [U-2H] . . . . . . 10 . . mM . . . . 34270 1 3 DTT [U-2H] . . . . . . 10 . . mM . . . . 34270 1 4 TFE [U-2H] . . . . . . 40 . . % . . . . 34270 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 34270 _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' 10 . mM 34270 1 pH 4.7 . pH 34270 1 pressure 1 . atm 34270 1 temperature 303 . K 34270 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34270 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34270 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34270 1 . 'structure calculation' 34270 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34270 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34270 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34270 2 . 'peak picking' 34270 2 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 34270 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34270 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 34270 _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 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 34270 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 34270 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 34270 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34270 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34270 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34270 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 34270 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34270 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34270 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34270 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 34270 _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 $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-1H NOESY' . . . 34270 1 2 '2D 1H-1H TOCSY' . . . 34270 1 3 '2D 1H-15N HSQC' . . . 34270 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.123 . . 1 . . 204 . A 1 MET HA . 34270 1 2 . 1 1 1 1 MET HG2 H 1 2.179 . . 1 . . 211 . A 1 MET HG2 . 34270 1 3 . 1 1 2 2 ALA H H 1 8.598 0.002 . 1 . . 15 . A 2 ALA H . 34270 1 4 . 1 1 2 2 ALA HA H 1 4.493 . . 1 . . 16 . A 2 ALA HA . 34270 1 5 . 1 1 2 2 ALA HB1 H 1 1.420 0.001 . 1 . . 18 . A 2 ALA HB1 . 34270 1 6 . 1 1 2 2 ALA HB2 H 1 1.420 0.001 . 1 . . 18 . A 2 ALA HB2 . 34270 1 7 . 1 1 2 2 ALA HB3 H 1 1.420 0.001 . 1 . . 18 . A 2 ALA HB3 . 34270 1 8 . 1 1 2 2 ALA N N 15 126.799 . . 1 . . 17 . A 2 ALA N . 34270 1 9 . 1 1 3 3 THR H H 1 8.030 0.0 . 1 . . 19 . A 3 THR H . 34270 1 10 . 1 1 3 3 THR HA H 1 4.364 0.003 . 1 . . 20 . A 3 THR HA . 34270 1 11 . 1 1 3 3 THR HB H 1 4.197 0.002 . 1 . . 21 . A 3 THR HB . 34270 1 12 . 1 1 3 3 THR HG21 H 1 1.177 0.0 . 1 . . 22 . A 3 THR HG21 . 34270 1 13 . 1 1 3 3 THR HG22 H 1 1.177 0.0 . 1 . . 22 . A 3 THR HG22 . 34270 1 14 . 1 1 3 3 THR HG23 H 1 1.177 0.0 . 1 . . 22 . A 3 THR HG23 . 34270 1 15 . 1 1 3 3 THR N N 15 113.180 . . 1 . . 23 . A 3 THR N . 34270 1 16 . 1 1 4 4 LYS H H 1 8.191 0.001 . 1 . . 24 . A 4 LYS H . 34270 1 17 . 1 1 4 4 LYS HA H 1 4.312 . . 1 . . 25 . A 4 LYS HA . 34270 1 18 . 1 1 4 4 LYS HB2 H 1 1.706 0.001 . 2 . . 27 . A 4 LYS HB2 . 34270 1 19 . 1 1 4 4 LYS HB3 H 1 1.794 . . 2 . . 28 . A 4 LYS HB3 . 34270 1 20 . 1 1 4 4 LYS HG2 H 1 1.368 . . 2 . . 29 . A 4 LYS HG2 . 34270 1 21 . 1 1 4 4 LYS HG3 H 1 1.426 . . 2 . . 30 . A 4 LYS HG3 . 34270 1 22 . 1 1 4 4 LYS HD2 H 1 1.662 . . 1 . . 33 . A 4 LYS HD2 . 34270 1 23 . 1 1 4 4 LYS HD3 H 1 1.662 . . 1 . . 34 . A 4 LYS HD3 . 34270 1 24 . 1 1 4 4 LYS HE2 H 1 2.967 . . 1 . . 32 . A 4 LYS HE2 . 34270 1 25 . 1 1 4 4 LYS HE3 H 1 2.967 . . 1 . . 31 . A 4 LYS HE3 . 34270 1 26 . 1 1 4 4 LYS N N 15 122.538 . . 1 . . 26 . A 4 LYS N . 34270 1 27 . 1 1 5 5 HIS H H 1 8.375 0.003 . 1 . . 35 . A 5 HIS H . 34270 1 28 . 1 1 5 5 HIS HA H 1 4.738 . . 1 . . 36 . A 5 HIS HA . 34270 1 29 . 1 1 5 5 HIS HB2 H 1 3.163 . . 2 . . 38 . A 5 HIS HB2 . 34270 1 30 . 1 1 5 5 HIS HB3 H 1 3.296 . . 2 . . 39 . A 5 HIS HB3 . 34270 1 31 . 1 1 5 5 HIS HD1 H 1 8.552 . . 1 . . 201 . A 5 HIS HD1 . 34270 1 32 . 1 1 5 5 HIS HD2 H 1 7.286 . . 1 . . 202 . A 5 HIS HD2 . 34270 1 33 . 1 1 5 5 HIS N N 15 118.390 . . 1 . . 37 . A 5 HIS N . 34270 1 34 . 1 1 6 6 GLY H H 1 8.354 0.001 . 1 . . 40 . A 6 GLY H . 34270 1 35 . 1 1 6 6 GLY HA2 H 1 3.973 0.001 . 2 . . 42 . A 6 GLY HA2 . 34270 1 36 . 1 1 6 6 GLY HA3 H 1 4.058 0.0 . 2 . . 43 . A 6 GLY HA3 . 34270 1 37 . 1 1 6 6 GLY N N 15 109.381 . . 1 . . 41 . A 6 GLY N . 34270 1 38 . 1 1 7 7 LYS H H 1 8.256 0.001 . 1 . . 44 . A 7 LYS H . 34270 1 39 . 1 1 7 7 LYS HA H 1 4.305 0.001 . 1 . . 45 . A 7 LYS HA . 34270 1 40 . 1 1 7 7 LYS HB2 H 1 1.773 0.001 . 2 . . 49 . A 7 LYS HB2 . 34270 1 41 . 1 1 7 7 LYS HB3 H 1 1.860 0.003 . 2 . . 50 . A 7 LYS HB3 . 34270 1 42 . 1 1 7 7 LYS HG2 H 1 1.417 0.004 . 2 . . 53 . A 7 LYS HG2 . 34270 1 43 . 1 1 7 7 LYS HG3 H 1 1.473 0.0 . 2 . . 54 . A 7 LYS HG3 . 34270 1 44 . 1 1 7 7 LYS HD2 H 1 1.694 . . 1 . . 51 . A 7 LYS HD2 . 34270 1 45 . 1 1 7 7 LYS HD3 H 1 1.694 . . 1 . . 52 . A 7 LYS HD3 . 34270 1 46 . 1 1 7 7 LYS HE2 H 1 2.987 . . 1 . . 48 . A 7 LYS HE2 . 34270 1 47 . 1 1 7 7 LYS HE3 H 1 2.987 . . 1 . . 47 . A 7 LYS HE3 . 34270 1 48 . 1 1 7 7 LYS N N 15 120.661 . . 1 . . 46 . A 7 LYS N . 34270 1 49 . 1 1 8 8 ASN H H 1 8.420 0.001 . 1 . . 58 . A 8 ASN H . 34270 1 50 . 1 1 8 8 ASN HA H 1 4.714 0.001 . 1 . . 55 . A 8 ASN HA . 34270 1 51 . 1 1 8 8 ASN HB2 H 1 2.747 0.002 . 1 . . 56 . A 8 ASN HB2 . 34270 1 52 . 1 1 8 8 ASN HB3 H 1 2.747 0.002 . 1 . . 57 . A 8 ASN HB3 . 34270 1 53 . 1 1 8 8 ASN HD21 H 1 7.455 . . 1 . . 12 . A 8 ASN HD21 . 34270 1 54 . 1 1 8 8 ASN HD22 H 1 6.752 . . 1 . . 13 . A 8 ASN HD22 . 34270 1 55 . 1 1 8 8 ASN N N 15 118.263 . . 1 . . 59 . A 8 ASN N . 34270 1 56 . 1 1 8 8 ASN ND2 N 15 111.687 0.006 . 1 . . 14 . A 8 ASN ND2 . 34270 1 57 . 1 1 9 9 SER H H 1 8.195 0.001 . 1 . . 60 . A 9 SER H . 34270 1 58 . 1 1 9 9 SER HA H 1 4.393 0.001 . 1 . . 62 . A 9 SER HA . 34270 1 59 . 1 1 9 9 SER HB2 H 1 3.868 0.004 . 2 . . 63 . A 9 SER HB2 . 34270 1 60 . 1 1 9 9 SER HB3 H 1 3.919 0.0 . 2 . . 64 . A 9 SER HB3 . 34270 1 61 . 1 1 9 9 SER N N 15 116.318 . . 1 . . 61 . A 9 SER N . 34270 1 62 . 1 1 10 10 TRP H H 1 7.983 0.001 . 1 . . 5 . A 10 TRP H . 34270 1 63 . 1 1 10 10 TRP HA H 1 4.475 0.001 . 1 . . 65 . A 10 TRP HA . 34270 1 64 . 1 1 10 10 TRP HB2 H 1 3.305 0.003 . 2 . . 66 . A 10 TRP HB2 . 34270 1 65 . 1 1 10 10 TRP HB3 H 1 3.369 0.004 . 2 . . 67 . A 10 TRP HB3 . 34270 1 66 . 1 1 10 10 TRP HD1 H 1 7.297 0.001 . 1 . . 2 . A 10 TRP HD1 . 34270 1 67 . 1 1 10 10 TRP HE1 H 1 9.836 0.001 . 1 . . 1 . A 10 TRP HE1 . 34270 1 68 . 1 1 10 10 TRP HE3 H 1 7.482 0.002 . 1 . . 7 . A 10 TRP HE3 . 34270 1 69 . 1 1 10 10 TRP HZ2 H 1 7.386 0.003 . 1 . . 3 . A 10 TRP HZ2 . 34270 1 70 . 1 1 10 10 TRP HZ3 H 1 6.941 0.001 . 1 . . 8 . A 10 TRP HZ3 . 34270 1 71 . 1 1 10 10 TRP HH2 H 1 7.086 . . 1 . . 9 . A 10 TRP HH2 . 34270 1 72 . 1 1 10 10 TRP N N 15 122.485 . . 1 . . 6 . A 10 TRP N . 34270 1 73 . 1 1 10 10 TRP NE1 N 15 127.575 . . 1 . . 4 . A 10 TRP NE1 . 34270 1 74 . 1 1 11 11 LYS H H 1 7.605 0.001 . 1 . . 68 . A 11 LYS H . 34270 1 75 . 1 1 11 11 LYS HA H 1 3.804 0.001 . 1 . . 69 . A 11 LYS HA . 34270 1 76 . 1 1 11 11 LYS HB2 H 1 1.604 0.001 . 2 . . 73 . A 11 LYS HB2 . 34270 1 77 . 1 1 11 11 LYS HB3 H 1 1.712 0.0 . 2 . . 74 . A 11 LYS HB3 . 34270 1 78 . 1 1 11 11 LYS HG2 H 1 1.061 0.003 . 2 . . 205 . A 11 LYS HG2 . 34270 1 79 . 1 1 11 11 LYS HG3 H 1 1.092 0.002 . 2 . . 206 . A 11 LYS HG3 . 34270 1 80 . 1 1 11 11 LYS HD2 H 1 1.584 0.002 . 1 . . 269 . A 11 LYS HD2 . 34270 1 81 . 1 1 11 11 LYS HD3 H 1 1.584 0.002 . 1 . . 268 . A 11 LYS HD3 . 34270 1 82 . 1 1 11 11 LYS HE2 H 1 2.887 0.002 . 1 . . 72 . A 11 LYS HE2 . 34270 1 83 . 1 1 11 11 LYS HE3 H 1 2.887 0.002 . 1 . . 71 . A 11 LYS HE3 . 34270 1 84 . 1 1 11 11 LYS N N 15 119.195 . . 1 . . 70 . A 11 LYS N . 34270 1 85 . 1 1 12 12 THR H H 1 7.579 0.003 . 1 . . 75 . A 12 THR H . 34270 1 86 . 1 1 12 12 THR HA H 1 3.934 0.0 . 1 . . 77 . A 12 THR HA . 34270 1 87 . 1 1 12 12 THR HB H 1 4.235 0.001 . 1 . . 76 . A 12 THR HB . 34270 1 88 . 1 1 12 12 THR HG21 H 1 1.250 0.002 . 1 . . 78 . A 12 THR HG21 . 34270 1 89 . 1 1 12 12 THR HG22 H 1 1.250 0.002 . 1 . . 78 . A 12 THR HG22 . 34270 1 90 . 1 1 12 12 THR HG23 H 1 1.250 0.002 . 1 . . 78 . A 12 THR HG23 . 34270 1 91 . 1 1 12 12 THR N N 15 111.430 . . 1 . . 79 . A 12 THR N . 34270 1 92 . 1 1 13 13 LEU H H 1 7.517 0.001 . 1 . . 80 . A 13 LEU H . 34270 1 93 . 1 1 13 13 LEU HA H 1 4.106 0.002 . 1 . . 81 . A 13 LEU HA . 34270 1 94 . 1 1 13 13 LEU HB2 H 1 1.798 0.002 . 1 . . 85 . A 13 LEU HB2 . 34270 1 95 . 1 1 13 13 LEU HB3 H 1 1.798 0.002 . 1 . . 86 . A 13 LEU HB3 . 34270 1 96 . 1 1 13 13 LEU HG H 1 1.654 0.002 . 1 . . 84 . A 13 LEU HG . 34270 1 97 . 1 1 13 13 LEU HD21 H 1 0.896 0.002 . 1 . . 83 . A 13 LEU HD21 . 34270 1 98 . 1 1 13 13 LEU HD22 H 1 0.896 0.002 . 1 . . 83 . A 13 LEU HD22 . 34270 1 99 . 1 1 13 13 LEU HD23 H 1 0.896 0.002 . 1 . . 83 . A 13 LEU HD23 . 34270 1 100 . 1 1 13 13 LEU N N 15 122.443 . . 1 . . 82 . A 13 LEU N . 34270 1 101 . 1 1 14 14 TYR H H 1 8.127 0.001 . 1 . . 87 . A 14 TYR H . 34270 1 102 . 1 1 14 14 TYR HA H 1 4.099 0.001 . 1 . . 88 . A 14 TYR HA . 34270 1 103 . 1 1 14 14 TYR HB2 H 1 2.940 0.002 . 2 . . 90 . A 14 TYR HB2 . 34270 1 104 . 1 1 14 14 TYR HB3 H 1 3.013 0.001 . 2 . . 91 . A 14 TYR HB3 . 34270 1 105 . 1 1 14 14 TYR HD1 H 1 7.016 0.002 . 1 . . 10 . A 14 TYR HD1 . 34270 1 106 . 1 1 14 14 TYR HD2 H 1 7.016 0.002 . 1 . . 10 . A 14 TYR HD2 . 34270 1 107 . 1 1 14 14 TYR HE1 H 1 6.790 0.002 . 1 . . 11 . A 14 TYR HE1 . 34270 1 108 . 1 1 14 14 TYR HE2 H 1 6.790 0.002 . 1 . . 11 . A 14 TYR HE2 . 34270 1 109 . 1 1 14 14 TYR N N 15 117.893 . . 1 . . 89 . A 14 TYR N . 34270 1 110 . 1 1 15 15 LEU H H 1 8.105 0.001 . 1 . . 92 . A 15 LEU H . 34270 1 111 . 1 1 15 15 LEU HA H 1 3.928 0.004 . 1 . . 94 . A 15 LEU HA . 34270 1 112 . 1 1 15 15 LEU HB2 H 1 1.878 0.001 . 1 . . 96 . A 15 LEU HB2 . 34270 1 113 . 1 1 15 15 LEU HB3 H 1 1.878 0.001 . 1 . . 97 . A 15 LEU HB3 . 34270 1 114 . 1 1 15 15 LEU HG H 1 1.562 0.001 . 1 . . 95 . A 15 LEU HG . 34270 1 115 . 1 1 15 15 LEU HD21 H 1 0.894 0.001 . 1 . . 98 . A 15 LEU HD21 . 34270 1 116 . 1 1 15 15 LEU HD22 H 1 0.894 0.001 . 1 . . 98 . A 15 LEU HD22 . 34270 1 117 . 1 1 15 15 LEU HD23 H 1 0.894 0.001 . 1 . . 98 . A 15 LEU HD23 . 34270 1 118 . 1 1 15 15 LEU N N 15 120.685 . . 1 . . 93 . A 15 LEU N . 34270 1 119 . 1 1 16 16 LYS H H 1 7.878 0.001 . 1 . . 99 . A 16 LYS H . 34270 1 120 . 1 1 16 16 LYS HA H 1 4.025 0.002 . 1 . . 100 . A 16 LYS HA . 34270 1 121 . 1 1 16 16 LYS HB2 H 1 1.941 0.002 . 2 . . 102 . A 16 LYS HB2 . 34270 1 122 . 1 1 16 16 LYS HB3 H 1 2.027 0.001 . 2 . . 103 . A 16 LYS HB3 . 34270 1 123 . 1 1 16 16 LYS HG2 H 1 1.405 0.001 . 1 . . 208 . A 16 LYS HG2 . 34270 1 124 . 1 1 16 16 LYS HG3 H 1 1.405 0.001 . 1 . . 207 . A 16 LYS HG3 . 34270 1 125 . 1 1 16 16 LYS HD2 H 1 1.659 0.001 . 1 . . 112 . A 16 LYS HD2 . 34270 1 126 . 1 1 16 16 LYS HD3 H 1 1.659 0.001 . 1 . . 113 . A 16 LYS HD3 . 34270 1 127 . 1 1 16 16 LYS HE2 H 1 2.893 0.002 . 1 . . 210 . A 16 LYS HE2 . 34270 1 128 . 1 1 16 16 LYS HE3 H 1 2.893 0.002 . 1 . . 209 . A 16 LYS HE3 . 34270 1 129 . 1 1 16 16 LYS N N 15 118.956 . . 1 . . 101 . A 16 LYS N . 34270 1 130 . 1 1 17 17 ILE H H 1 8.450 0.0 . 1 . . 104 . A 17 ILE H . 34270 1 131 . 1 1 17 17 ILE HA H 1 3.804 0.002 . 1 . . 105 . A 17 ILE HA . 34270 1 132 . 1 1 17 17 ILE HB H 1 1.872 0.002 . 1 . . 107 . A 17 ILE HB . 34270 1 133 . 1 1 17 17 ILE HG12 H 1 1.228 0.001 . 1 . . 108 . A 17 ILE HG12 . 34270 1 134 . 1 1 17 17 ILE HG13 H 1 1.228 0.001 . 1 . . 109 . A 17 ILE HG13 . 34270 1 135 . 1 1 17 17 ILE HG21 H 1 0.898 0.002 . 1 . . 110 . A 17 ILE HG21 . 34270 1 136 . 1 1 17 17 ILE HG22 H 1 0.898 0.002 . 1 . . 110 . A 17 ILE HG22 . 34270 1 137 . 1 1 17 17 ILE HG23 H 1 0.898 0.002 . 1 . . 110 . A 17 ILE HG23 . 34270 1 138 . 1 1 17 17 ILE HD11 H 1 0.815 0.002 . 1 . . 111 . A 17 ILE HD11 . 34270 1 139 . 1 1 17 17 ILE HD12 H 1 0.815 0.002 . 1 . . 111 . A 17 ILE HD12 . 34270 1 140 . 1 1 17 17 ILE HD13 H 1 0.815 0.002 . 1 . . 111 . A 17 ILE HD13 . 34270 1 141 . 1 1 17 17 ILE N N 15 117.789 . . 1 . . 106 . A 17 ILE N . 34270 1 142 . 1 1 18 18 SER H H 1 8.090 0.001 . 1 . . 114 . A 18 SER H . 34270 1 143 . 1 1 18 18 SER HA H 1 4.119 0.0 . 1 . . 115 . A 18 SER HA . 34270 1 144 . 1 1 18 18 SER HB2 H 1 3.668 0.002 . 2 . . 117 . A 18 SER HB2 . 34270 1 145 . 1 1 18 18 SER HB3 H 1 3.885 0.0 . 2 . . 118 . A 18 SER HB3 . 34270 1 146 . 1 1 18 18 SER N N 15 116.504 . . 1 . . 116 . A 18 SER N . 34270 1 147 . 1 1 19 19 PHE H H 1 8.135 0.001 . 1 . . 119 . A 19 PHE H . 34270 1 148 . 1 1 19 19 PHE HA H 1 4.392 0.003 . 1 . . 120 . A 19 PHE HA . 34270 1 149 . 1 1 19 19 PHE HB2 H 1 3.228 0.001 . 1 . . 122 . A 19 PHE HB2 . 34270 1 150 . 1 1 19 19 PHE HB3 H 1 3.228 0.001 . 1 . . 123 . A 19 PHE HB3 . 34270 1 151 . 1 1 19 19 PHE HD1 H 1 7.232 0.001 . 1 . . 203 . A 19 PHE HD1 . 34270 1 152 . 1 1 19 19 PHE HD2 H 1 7.232 0.001 . 1 . . 203 . A 19 PHE HD2 . 34270 1 153 . 1 1 19 19 PHE HE1 H 1 7.264 0.002 . 1 . . 214 . A 19 PHE HE1 . 34270 1 154 . 1 1 19 19 PHE HE2 H 1 7.264 0.002 . 1 . . 214 . A 19 PHE HE2 . 34270 1 155 . 1 1 19 19 PHE N N 15 122.180 . . 1 . . 121 . A 19 PHE N . 34270 1 156 . 1 1 20 20 LEU H H 1 8.201 0.001 . 1 . . 124 . A 20 LEU H . 34270 1 157 . 1 1 20 20 LEU HA H 1 4.081 0.003 . 1 . . 126 . A 20 LEU HA . 34270 1 158 . 1 1 20 20 LEU HB2 H 1 1.851 0.002 . 1 . . 128 . A 20 LEU HB2 . 34270 1 159 . 1 1 20 20 LEU HB3 H 1 1.851 0.002 . 1 . . 127 . A 20 LEU HB3 . 34270 1 160 . 1 1 20 20 LEU HG H 1 1.641 0.001 . 1 . . 129 . A 20 LEU HG . 34270 1 161 . 1 1 20 20 LEU HD21 H 1 0.897 0.002 . 1 . . 130 . A 20 LEU HD21 . 34270 1 162 . 1 1 20 20 LEU HD22 H 1 0.897 0.002 . 1 . . 130 . A 20 LEU HD22 . 34270 1 163 . 1 1 20 20 LEU HD23 H 1 0.897 0.002 . 1 . . 130 . A 20 LEU HD23 . 34270 1 164 . 1 1 20 20 LEU N N 15 120.050 . . 1 . . 125 . A 20 LEU N . 34270 1 165 . 1 1 21 21 GLY H H 1 8.351 0.001 . 1 . . 131 . A 21 GLY H . 34270 1 166 . 1 1 21 21 GLY HA2 H 1 3.796 0.002 . 2 . . 132 . A 21 GLY HA2 . 34270 1 167 . 1 1 21 21 GLY HA3 H 1 3.883 0.001 . 2 . . 133 . A 21 GLY HA3 . 34270 1 168 . 1 1 21 21 GLY N N 15 105.711 . . 1 . . 134 . A 21 GLY N . 34270 1 169 . 1 1 22 22 CYS H H 1 7.871 0.001 . 1 . . 135 . A 22 CYS H . 34270 1 170 . 1 1 22 22 CYS HA H 1 4.219 0.001 . 1 . . 136 . A 22 CYS HA . 34270 1 171 . 1 1 22 22 CYS HB2 H 1 2.906 0.002 . 2 . . 137 . A 22 CYS HB2 . 34270 1 172 . 1 1 22 22 CYS HB3 H 1 3.045 0.002 . 2 . . 138 . A 22 CYS HB3 . 34270 1 173 . 1 1 22 22 CYS N N 15 117.411 . . 1 . . 139 . A 22 CYS N . 34270 1 174 . 1 1 23 23 LYS H H 1 7.818 0.002 . 1 . . 140 . A 23 LYS H . 34270 1 175 . 1 1 23 23 LYS HA H 1 4.074 0.002 . 1 . . 141 . A 23 LYS HA . 34270 1 176 . 1 1 23 23 LYS HB2 H 1 1.857 0.002 . 2 . . 144 . A 23 LYS HB2 . 34270 1 177 . 1 1 23 23 LYS HB3 H 1 1.911 0.002 . 2 . . 145 . A 23 LYS HB3 . 34270 1 178 . 1 1 23 23 LYS HG2 H 1 1.356 0.0 . 2 . . 148 . A 23 LYS HG2 . 34270 1 179 . 1 1 23 23 LYS HG3 H 1 1.446 0.003 . 2 . . 149 . A 23 LYS HG3 . 34270 1 180 . 1 1 23 23 LYS HD2 H 1 1.622 0.002 . 1 . . 146 . A 23 LYS HD2 . 34270 1 181 . 1 1 23 23 LYS HD3 H 1 1.622 0.002 . 1 . . 147 . A 23 LYS HD3 . 34270 1 182 . 1 1 23 23 LYS HE2 H 1 2.843 0.004 . 1 . . 143 . A 23 LYS HE2 . 34270 1 183 . 1 1 23 23 LYS HE3 H 1 2.843 0.004 . 1 . . 142 . A 23 LYS HE3 . 34270 1 184 . 1 1 23 23 LYS N N 15 120.335 . . 1 . . 150 . A 23 LYS N . 34270 1 185 . 1 1 24 24 VAL H H 1 7.896 0.001 . 1 . . 151 . A 24 VAL H . 34270 1 186 . 1 1 24 24 VAL HA H 1 3.701 0.001 . 1 . . 152 . A 24 VAL HA . 34270 1 187 . 1 1 24 24 VAL HB H 1 2.167 0.001 . 1 . . 153 . A 24 VAL HB . 34270 1 188 . 1 1 24 24 VAL HG11 H 1 0.916 0.001 . 2 . . 154 . A 24 VAL HG11 . 34270 1 189 . 1 1 24 24 VAL HG12 H 1 0.916 0.001 . 2 . . 154 . A 24 VAL HG12 . 34270 1 190 . 1 1 24 24 VAL HG13 H 1 0.916 0.001 . 2 . . 154 . A 24 VAL HG13 . 34270 1 191 . 1 1 24 24 VAL HG21 H 1 1.002 0.001 . 2 . . 155 . A 24 VAL HG21 . 34270 1 192 . 1 1 24 24 VAL HG22 H 1 1.002 0.001 . 2 . . 155 . A 24 VAL HG22 . 34270 1 193 . 1 1 24 24 VAL HG23 H 1 1.002 0.001 . 2 . . 155 . A 24 VAL HG23 . 34270 1 194 . 1 1 24 24 VAL N N 15 118.265 . . 1 . . 156 . A 24 VAL N . 34270 1 195 . 1 1 25 25 VAL H H 1 7.757 0.001 . 1 . . 157 . A 25 VAL H . 34270 1 196 . 1 1 25 25 VAL HA H 1 3.613 0.001 . 1 . . 159 . A 25 VAL HA . 34270 1 197 . 1 1 25 25 VAL HB H 1 2.094 0.001 . 1 . . 160 . A 25 VAL HB . 34270 1 198 . 1 1 25 25 VAL HG11 H 1 0.924 0.002 . 2 . . 161 . A 25 VAL HG11 . 34270 1 199 . 1 1 25 25 VAL HG12 H 1 0.924 0.002 . 2 . . 161 . A 25 VAL HG12 . 34270 1 200 . 1 1 25 25 VAL HG13 H 1 0.924 0.002 . 2 . . 161 . A 25 VAL HG13 . 34270 1 201 . 1 1 25 25 VAL HG21 H 1 1.024 0.001 . 2 . . 162 . A 25 VAL HG21 . 34270 1 202 . 1 1 25 25 VAL HG22 H 1 1.024 0.001 . 2 . . 162 . A 25 VAL HG22 . 34270 1 203 . 1 1 25 25 VAL HG23 H 1 1.024 0.001 . 2 . . 162 . A 25 VAL HG23 . 34270 1 204 . 1 1 25 25 VAL N N 15 118.078 . . 1 . . 158 . A 25 VAL N . 34270 1 205 . 1 1 26 26 ALA H H 1 7.540 0.001 . 1 . . 163 . A 26 ALA H . 34270 1 206 . 1 1 26 26 ALA HA H 1 4.059 0.001 . 1 . . 165 . A 26 ALA HA . 34270 1 207 . 1 1 26 26 ALA HB1 H 1 1.468 0.002 . 1 . . 166 . A 26 ALA HB1 . 34270 1 208 . 1 1 26 26 ALA HB2 H 1 1.468 0.002 . 1 . . 166 . A 26 ALA HB2 . 34270 1 209 . 1 1 26 26 ALA HB3 H 1 1.468 0.002 . 1 . . 166 . A 26 ALA HB3 . 34270 1 210 . 1 1 26 26 ALA N N 15 120.114 . . 1 . . 164 . A 26 ALA N . 34270 1 211 . 1 1 27 27 LEU H H 1 7.780 0.002 . 1 . . 167 . A 27 LEU H . 34270 1 212 . 1 1 27 27 LEU HA H 1 4.156 0.001 . 1 . . 168 . A 27 LEU HA . 34270 1 213 . 1 1 27 27 LEU HB2 H 1 1.770 0.002 . 2 . . 212 . A 27 LEU HB2 . 34270 1 214 . 1 1 27 27 LEU HB3 H 1 1.915 . . 2 . . 213 . A 27 LEU HB3 . 34270 1 215 . 1 1 27 27 LEU HG H 1 1.627 0.001 . 1 . . 170 . A 27 LEU HG . 34270 1 216 . 1 1 27 27 LEU HD21 H 1 0.860 0.0 . 1 . . 171 . A 27 LEU HD21 . 34270 1 217 . 1 1 27 27 LEU HD22 H 1 0.860 0.0 . 1 . . 171 . A 27 LEU HD22 . 34270 1 218 . 1 1 27 27 LEU HD23 H 1 0.860 0.0 . 1 . . 171 . A 27 LEU HD23 . 34270 1 219 . 1 1 27 27 LEU N N 15 117.467 . . 1 . . 169 . A 27 LEU N . 34270 1 220 . 1 1 28 28 LEU H H 1 7.951 0.001 . 1 . . 172 . A 28 LEU H . 34270 1 221 . 1 1 28 28 LEU HA H 1 4.223 0.001 . 1 . . 173 . A 28 LEU HA . 34270 1 222 . 1 1 28 28 LEU HB2 H 1 1.854 0.0 . 1 . . 174 . A 28 LEU HB2 . 34270 1 223 . 1 1 28 28 LEU HB3 H 1 1.854 0.0 . 1 . . 175 . A 28 LEU HB3 . 34270 1 224 . 1 1 28 28 LEU HG H 1 1.523 0.0 . 1 . . 176 . A 28 LEU HG . 34270 1 225 . 1 1 28 28 LEU HD21 H 1 0.836 0.002 . 1 . . 177 . A 28 LEU HD21 . 34270 1 226 . 1 1 28 28 LEU HD22 H 1 0.836 0.002 . 1 . . 177 . A 28 LEU HD22 . 34270 1 227 . 1 1 28 28 LEU HD23 H 1 0.836 0.002 . 1 . . 177 . A 28 LEU HD23 . 34270 1 228 . 1 1 28 28 LEU N N 15 118.458 . . 1 . . 178 . A 28 LEU N . 34270 1 229 . 1 1 29 29 LYS H H 1 7.886 0.002 . 1 . . 190 . A 29 LYS H . 34270 1 230 . 1 1 29 29 LYS HA H 1 4.258 0.0 . 1 . . 192 . A 29 LYS HA . 34270 1 231 . 1 1 29 29 LYS HB2 H 1 1.924 . . 2 . . 195 . A 29 LYS HB2 . 34270 1 232 . 1 1 29 29 LYS HB3 H 1 1.852 . . 2 . . 196 . A 29 LYS HB3 . 34270 1 233 . 1 1 29 29 LYS HG2 H 1 1.461 0.0 . 2 . . 197 . A 29 LYS HG2 . 34270 1 234 . 1 1 29 29 LYS HG3 H 1 1.529 . . 2 . . 198 . A 29 LYS HG3 . 34270 1 235 . 1 1 29 29 LYS HD2 H 1 1.649 . . 1 . . 199 . A 29 LYS HD2 . 34270 1 236 . 1 1 29 29 LYS HD3 H 1 1.649 . . 1 . . 200 . A 29 LYS HD3 . 34270 1 237 . 1 1 29 29 LYS HE2 H 1 2.950 . . 1 . . 193 . A 29 LYS HE2 . 34270 1 238 . 1 1 29 29 LYS HE3 H 1 2.950 . . 1 . . 194 . A 29 LYS HE3 . 34270 1 239 . 1 1 29 29 LYS N N 15 117.930 . . 1 . . 191 . A 29 LYS N . 34270 1 stop_ save_