data_34667 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34667 _Entry.Title ; NMR solution structure of BCR4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-20 _Entry.Accession_date 2021-09-20 _Entry.Last_release_date 2021-10-15 _Entry.Original_release_date 2021-10-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 K. Loth K. . . . 34667 2 F. Paquet F. . . . 34667 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34667 'Endosymbiosis Pesticide Antimicrobial Disulfide rich peptide BCR1 family' . 34667 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34667 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 34667 '15N chemical shifts' 32 34667 '1H chemical shifts' 334 34667 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 . . 2023-02-10 2021-09-20 update BMRB 'update entry citation' 34667 1 . . 2022-09-21 2021-09-20 original author 'original release' 34667 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7PQW 'BMRB Entry Tracking System' 34667 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34667 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36293341 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Aphid BCR4 Structure and Activity Uncover a New Defensin Peptide Superfamily ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 23 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _Citation.Journal_CSD 0353 _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 12480 _Citation.Page_last 12480 _Citation.Year 2022 _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 Karine Loth K. . . . 34667 1 2 Nicolas Parisot N. . . . 34667 1 3 Francoise Paquet F. . . . 34667 1 4 Hugo Terrasson H. . . . 34667 1 5 Catherine Sivignon C. . . . 34667 1 6 Isabelle Rahioui I. . . . 34667 1 7 Melanie 'Ribeiro Lopes' M. . . . 34667 1 8 Karen Gaget K. . . . 34667 1 9 Gabrielle Duport G. . . . 34667 1 10 Agnes Delmas A. F. . . 34667 1 11 Vincent Aucagne V. . . . 34667 1 12 Abdelaziz Heddi A. . . . 34667 1 13 Federica Calevro F. . . . 34667 1 14 Pedro 'da Silva' P. . . . 34667 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34667 _Assembly.ID 1 _Assembly.Name BCR4 _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 unit_1 1 $entity_1 A A yes . . . . . . 34667 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 34667 1 2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 34667 1 3 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 34667 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34667 _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 ; DFDPTEFKGPFPTIEICSKY CAVVCNYTSRPCYCVEAAKE RDQWFPYCYD ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5905.645 _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 . ASP . 34667 1 2 . PHE . 34667 1 3 . ASP . 34667 1 4 . PRO . 34667 1 5 . THR . 34667 1 6 . GLU . 34667 1 7 . PHE . 34667 1 8 . LYS . 34667 1 9 . GLY . 34667 1 10 . PRO . 34667 1 11 . PHE . 34667 1 12 . PRO . 34667 1 13 . THR . 34667 1 14 . ILE . 34667 1 15 . GLU . 34667 1 16 . ILE . 34667 1 17 . CYS . 34667 1 18 . SER . 34667 1 19 . LYS . 34667 1 20 . TYR . 34667 1 21 . CYS . 34667 1 22 . ALA . 34667 1 23 . VAL . 34667 1 24 . VAL . 34667 1 25 . CYS . 34667 1 26 . ASN . 34667 1 27 . TYR . 34667 1 28 . THR . 34667 1 29 . SER . 34667 1 30 . ARG . 34667 1 31 . PRO . 34667 1 32 . CYS . 34667 1 33 . TYR . 34667 1 34 . CYS . 34667 1 35 . VAL . 34667 1 36 . GLU . 34667 1 37 . ALA . 34667 1 38 . ALA . 34667 1 39 . LYS . 34667 1 40 . GLU . 34667 1 41 . ARG . 34667 1 42 . ASP . 34667 1 43 . GLN . 34667 1 44 . TRP . 34667 1 45 . PHE . 34667 1 46 . PRO . 34667 1 47 . TYR . 34667 1 48 . CYS . 34667 1 49 . TYR . 34667 1 50 . ASP . 34667 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 . ASP 1 1 34667 1 . PHE 2 2 34667 1 . ASP 3 3 34667 1 . PRO 4 4 34667 1 . THR 5 5 34667 1 . GLU 6 6 34667 1 . PHE 7 7 34667 1 . LYS 8 8 34667 1 . GLY 9 9 34667 1 . PRO 10 10 34667 1 . PHE 11 11 34667 1 . PRO 12 12 34667 1 . THR 13 13 34667 1 . ILE 14 14 34667 1 . GLU 15 15 34667 1 . ILE 16 16 34667 1 . CYS 17 17 34667 1 . SER 18 18 34667 1 . LYS 19 19 34667 1 . TYR 20 20 34667 1 . CYS 21 21 34667 1 . ALA 22 22 34667 1 . VAL 23 23 34667 1 . VAL 24 24 34667 1 . CYS 25 25 34667 1 . ASN 26 26 34667 1 . TYR 27 27 34667 1 . THR 28 28 34667 1 . SER 29 29 34667 1 . ARG 30 30 34667 1 . PRO 31 31 34667 1 . CYS 32 32 34667 1 . TYR 33 33 34667 1 . CYS 34 34 34667 1 . VAL 35 35 34667 1 . GLU 36 36 34667 1 . ALA 37 37 34667 1 . ALA 38 38 34667 1 . LYS 39 39 34667 1 . GLU 40 40 34667 1 . ARG 41 41 34667 1 . ASP 42 42 34667 1 . GLN 43 43 34667 1 . TRP 44 44 34667 1 . PHE 45 45 34667 1 . PRO 46 46 34667 1 . TYR 47 47 34667 1 . CYS 48 48 34667 1 . TYR 49 49 34667 1 . ASP 50 50 34667 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 34667 _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 . 7459 organism . Apis Bees . . Eukaryota Metazoa Apis . . . . . . . . . . . . . . 34667 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 34667 _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' . . . . . . . . . . . . . . . . 34667 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34667 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM unlabelled BCR4, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BCR4 unlabelled 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34667 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 34667 _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' 0 . 'Not defined' 34667 1 pH 4.8 . pH 34667 1 pressure 1 . atm 34667 1 temperature 298 . K 34667 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34667 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34667 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34667 1 'peak picking' . 34667 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34667 _Software.ID 2 _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" . . 34667 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34667 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 34667 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 34667 _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 'AVANCE III HD' . 700 . . . 34667 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 34667 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34667 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34667 1 3 'so-fast HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34667 1 4 13C-HSQC no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34667 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 34667 _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 0.251449530 . . . . . 34667 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34667 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34667 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 34667 _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 TOCSY' . . . 34667 1 2 '2D NOESY' . . . 34667 1 3 'so-fast HMQC' . . . 34667 1 4 13C-HSQC . . . 34667 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 $software_1 . . 34667 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 ASP HA H 1 4.196 . . . . . . . A 1 ASP HA . 34667 1 2 . 1 . 1 1 1 ASP HB2 H 1 2.627 . . . . . . . A 1 ASP HB2 . 34667 1 3 . 1 . 1 1 1 ASP HB3 H 1 2.779 . . . . . . . A 1 ASP HB3 . 34667 1 4 . 1 . 1 1 1 ASP CA C 13 53.461 . . . . . . . A 1 ASP CA . 34667 1 5 . 1 . 1 1 1 ASP CB C 13 39.871 . . . . . . . A 1 ASP CB . 34667 1 6 . 1 . 1 2 2 PHE H H 1 8.591 . . . . . . . A 2 PHE H . 34667 1 7 . 1 . 1 2 2 PHE HA H 1 4.520 . . . . . . . A 2 PHE HA . 34667 1 8 . 1 . 1 2 2 PHE HB2 H 1 2.875 . . . . . . . A 2 PHE HB2 . 34667 1 9 . 1 . 1 2 2 PHE HB3 H 1 2.875 . . . . . . . A 2 PHE HB3 . 34667 1 10 . 1 . 1 2 2 PHE HD1 H 1 7.176 . . . . . . . A 2 PHE HD1 . 34667 1 11 . 1 . 1 2 2 PHE HD2 H 1 7.176 . . . . . . . A 2 PHE HD2 . 34667 1 12 . 1 . 1 2 2 PHE HE1 H 1 7.086 . . . . . . . A 2 PHE HE1 . 34667 1 13 . 1 . 1 2 2 PHE HE2 H 1 7.086 . . . . . . . A 2 PHE HE2 . 34667 1 14 . 1 . 1 2 2 PHE HZ H 1 7.241 . . . . . . . A 2 PHE HZ . 34667 1 15 . 1 . 1 2 2 PHE CB C 13 39.911 . . . . . . . A 2 PHE CB . 34667 1 16 . 1 . 1 2 2 PHE CD1 C 13 131.195 . . . . . . . A 2 PHE CD1 . 34667 1 17 . 1 . 1 2 2 PHE CD2 C 13 131.195 . . . . . . . A 2 PHE CD2 . 34667 1 18 . 1 . 1 2 2 PHE N N 15 120.134 . . . . . . . A 2 PHE N . 34667 1 19 . 1 . 1 3 3 ASP H H 1 8.367 . . . . . . . A 3 ASP H . 34667 1 20 . 1 . 1 3 3 ASP HA H 1 4.920 . . . . . . . A 3 ASP HA . 34667 1 21 . 1 . 1 3 3 ASP HB2 H 1 2.799 . . . . . . . A 3 ASP HB2 . 34667 1 22 . 1 . 1 3 3 ASP HB3 H 1 2.531 . . . . . . . A 3 ASP HB3 . 34667 1 23 . 1 . 1 3 3 ASP CB C 13 41.646 . . . . . . . A 3 ASP CB . 34667 1 24 . 1 . 1 3 3 ASP N N 15 124.984 . . . . . . . A 3 ASP N . 34667 1 25 . 1 . 1 4 4 PRO HA H 1 4.434 . . . . . . . A 4 PRO HA . 34667 1 26 . 1 . 1 4 4 PRO HB2 H 1 2.032 . . . . . . . A 4 PRO HB2 . 34667 1 27 . 1 . 1 4 4 PRO HB3 H 1 2.228 . . . . . . . A 4 PRO HB3 . 34667 1 28 . 1 . 1 4 4 PRO HG2 H 1 1.995 . . . . . . . A 4 PRO HG2 . 34667 1 29 . 1 . 1 4 4 PRO HG3 H 1 2.020 . . . . . . . A 4 PRO HG3 . 34667 1 30 . 1 . 1 4 4 PRO HD2 H 1 3.671 . . . . . . . A 4 PRO HD2 . 34667 1 31 . 1 . 1 4 4 PRO HD3 H 1 3.901 . . . . . . . A 4 PRO HD3 . 34667 1 32 . 1 . 1 4 4 PRO CA C 13 63.928 . . . . . . . A 4 PRO CA . 34667 1 33 . 1 . 1 4 4 PRO CB C 13 32.394 . . . . . . . A 4 PRO CB . 34667 1 34 . 1 . 1 4 4 PRO CG C 13 26.983 . . . . . . . A 4 PRO CG . 34667 1 35 . 1 . 1 4 4 PRO CD C 13 50.976 . . . . . . . A 4 PRO CD . 34667 1 36 . 1 . 1 5 5 THR H H 1 8.254 . . . . . . . A 5 THR H . 34667 1 37 . 1 . 1 5 5 THR HA H 1 4.188 . . . . . . . A 5 THR HA . 34667 1 38 . 1 . 1 5 5 THR HB H 1 4.225 . . . . . . . A 5 THR HB . 34667 1 39 . 1 . 1 5 5 THR HG21 H 1 1.224 . . . . . . . A 5 THR HG21 . 34667 1 40 . 1 . 1 5 5 THR HG22 H 1 1.224 . . . . . . . A 5 THR HG22 . 34667 1 41 . 1 . 1 5 5 THR HG23 H 1 1.224 . . . . . . . A 5 THR HG23 . 34667 1 42 . 1 . 1 5 5 THR CA C 13 63.508 . . . . . . . A 5 THR CA . 34667 1 43 . 1 . 1 5 5 THR CB C 13 69.250 . . . . . . . A 5 THR CB . 34667 1 44 . 1 . 1 5 5 THR CG2 C 13 21.822 . . . . . . . A 5 THR CG2 . 34667 1 45 . 1 . 1 5 5 THR N N 15 111.725 . . . . . . . A 5 THR N . 34667 1 46 . 1 . 1 6 6 GLU H H 1 7.719 . . . . . . . A 6 GLU H . 34667 1 47 . 1 . 1 6 6 GLU HA H 1 4.311 . . . . . . . A 6 GLU HA . 34667 1 48 . 1 . 1 6 6 GLU HB2 H 1 2.038 . . . . . . . A 6 GLU HB2 . 34667 1 49 . 1 . 1 6 6 GLU HB3 H 1 1.875 . . . . . . . A 6 GLU HB3 . 34667 1 50 . 1 . 1 6 6 GLU HG2 H 1 2.160 . . . . . . . A 6 GLU HG2 . 34667 1 51 . 1 . 1 6 6 GLU HG3 H 1 2.250 . . . . . . . A 6 GLU HG3 . 34667 1 52 . 1 . 1 6 6 GLU CA C 13 56.295 . . . . . . . A 6 GLU CA . 34667 1 53 . 1 . 1 6 6 GLU CB C 13 30.554 . . . . . . . A 6 GLU CB . 34667 1 54 . 1 . 1 6 6 GLU CG C 13 35.140 . . . . . . . A 6 GLU CG . 34667 1 55 . 1 . 1 6 6 GLU N N 15 120.806 . . . . . . . A 6 GLU N . 34667 1 56 . 1 . 1 7 7 PHE H H 1 8.016 . . . . . . . A 7 PHE H . 34667 1 57 . 1 . 1 7 7 PHE HA H 1 4.539 . . . . . . . A 7 PHE HA . 34667 1 58 . 1 . 1 7 7 PHE HB2 H 1 2.978 . . . . . . . A 7 PHE HB2 . 34667 1 59 . 1 . 1 7 7 PHE HB3 H 1 2.978 . . . . . . . A 7 PHE HB3 . 34667 1 60 . 1 . 1 7 7 PHE HD1 H 1 7.019 . . . . . . . A 7 PHE HD1 . 34667 1 61 . 1 . 1 7 7 PHE HD2 H 1 7.019 . . . . . . . A 7 PHE HD2 . 34667 1 62 . 1 . 1 7 7 PHE HE1 H 1 6.823 . . . . . . . A 7 PHE HE1 . 34667 1 63 . 1 . 1 7 7 PHE HE2 H 1 6.823 . . . . . . . A 7 PHE HE2 . 34667 1 64 . 1 . 1 7 7 PHE HZ H 1 6.891 . . . . . . . A 7 PHE HZ . 34667 1 65 . 1 . 1 7 7 PHE CB C 13 39.938 . . . . . . . A 7 PHE CB . 34667 1 66 . 1 . 1 7 7 PHE CD1 C 13 131.694 . . . . . . . A 7 PHE CD1 . 34667 1 67 . 1 . 1 7 7 PHE CD2 C 13 131.694 . . . . . . . A 7 PHE CD2 . 34667 1 68 . 1 . 1 7 7 PHE CE1 C 13 131.387 . . . . . . . A 7 PHE CE1 . 34667 1 69 . 1 . 1 7 7 PHE CE2 C 13 131.387 . . . . . . . A 7 PHE CE2 . 34667 1 70 . 1 . 1 7 7 PHE CZ C 13 130.376 . . . . . . . A 7 PHE CZ . 34667 1 71 . 1 . 1 7 7 PHE N N 15 121.790 . . . . . . . A 7 PHE N . 34667 1 72 . 1 . 1 8 8 LYS H H 1 8.018 . . . . . . . A 8 LYS H . 34667 1 73 . 1 . 1 8 8 LYS HA H 1 4.420 . . . . . . . A 8 LYS HA . 34667 1 74 . 1 . 1 8 8 LYS HB2 H 1 1.933 . . . . . . . A 8 LYS HB2 . 34667 1 75 . 1 . 1 8 8 LYS HB3 H 1 1.594 . . . . . . . A 8 LYS HB3 . 34667 1 76 . 1 . 1 8 8 LYS HG2 H 1 1.387 . . . . . . . A 8 LYS HG2 . 34667 1 77 . 1 . 1 8 8 LYS HG3 H 1 1.328 . . . . . . . A 8 LYS HG3 . 34667 1 78 . 1 . 1 8 8 LYS HD2 H 1 1.597 . . . . . . . A 8 LYS HD2 . 34667 1 79 . 1 . 1 8 8 LYS HD3 H 1 1.597 . . . . . . . A 8 LYS HD3 . 34667 1 80 . 1 . 1 8 8 LYS HE2 H 1 2.959 . . . . . . . A 8 LYS HE2 . 34667 1 81 . 1 . 1 8 8 LYS HE3 H 1 2.959 . . . . . . . A 8 LYS HE3 . 34667 1 82 . 1 . 1 8 8 LYS CB C 13 33.135 . . . . . . . A 8 LYS CB . 34667 1 83 . 1 . 1 8 8 LYS CG C 13 24.970 . . . . . . . A 8 LYS CG . 34667 1 84 . 1 . 1 8 8 LYS CD C 13 29.277 . . . . . . . A 8 LYS CD . 34667 1 85 . 1 . 1 8 8 LYS CE C 13 42.192 . . . . . . . A 8 LYS CE . 34667 1 86 . 1 . 1 8 8 LYS N N 15 121.790 . . . . . . . A 8 LYS N . 34667 1 87 . 1 . 1 10 10 PRO HA H 1 3.378 . . . . . . . A 10 PRO HA . 34667 1 88 . 1 . 1 10 10 PRO HB2 H 1 1.104 . . . . . . . A 10 PRO HB2 . 34667 1 89 . 1 . 1 10 10 PRO HB3 H 1 1.483 . . . . . . . A 10 PRO HB3 . 34667 1 90 . 1 . 1 10 10 PRO HG2 H 1 1.684 . . . . . . . A 10 PRO HG2 . 34667 1 91 . 1 . 1 10 10 PRO HG3 H 1 1.684 . . . . . . . A 10 PRO HG3 . 34667 1 92 . 1 . 1 10 10 PRO HD2 H 1 3.485 . . . . . . . A 10 PRO HD2 . 34667 1 93 . 1 . 1 10 10 PRO HD3 H 1 3.304 . . . . . . . A 10 PRO HD3 . 34667 1 94 . 1 . 1 10 10 PRO CA C 13 61.383 . . . . . . . A 10 PRO CA . 34667 1 95 . 1 . 1 10 10 PRO CG C 13 23.787 . . . . . . . A 10 PRO CG . 34667 1 96 . 1 . 1 10 10 PRO CD C 13 50.359 . . . . . . . A 10 PRO CD . 34667 1 97 . 1 . 1 11 11 PHE H H 1 9.334 . . . . . . . A 11 PHE H . 34667 1 98 . 1 . 1 11 11 PHE HA H 1 4.987 . . . . . . . A 11 PHE HA . 34667 1 99 . 1 . 1 11 11 PHE HB2 H 1 2.564 . . . . . . . A 11 PHE HB2 . 34667 1 100 . 1 . 1 11 11 PHE HB3 H 1 3.046 . . . . . . . A 11 PHE HB3 . 34667 1 101 . 1 . 1 11 11 PHE HD1 H 1 7.209 . . . . . . . A 11 PHE HD1 . 34667 1 102 . 1 . 1 11 11 PHE HD2 H 1 7.209 . . . . . . . A 11 PHE HD2 . 34667 1 103 . 1 . 1 11 11 PHE HE1 H 1 6.894 . . . . . . . A 11 PHE HE1 . 34667 1 104 . 1 . 1 11 11 PHE HE2 H 1 6.894 . . . . . . . A 11 PHE HE2 . 34667 1 105 . 1 . 1 11 11 PHE CB C 13 40.969 . . . . . . . A 11 PHE CB . 34667 1 106 . 1 . 1 11 11 PHE CD1 C 13 131.907 . . . . . . . A 11 PHE CD1 . 34667 1 107 . 1 . 1 11 11 PHE CD2 C 13 131.907 . . . . . . . A 11 PHE CD2 . 34667 1 108 . 1 . 1 12 12 PRO HA H 1 4.952 . . . . . . . A 12 PRO HA . 34667 1 109 . 1 . 1 12 12 PRO HB2 H 1 2.208 . . . . . . . A 12 PRO HB2 . 34667 1 110 . 1 . 1 12 12 PRO HB3 H 1 2.489 . . . . . . . A 12 PRO HB3 . 34667 1 111 . 1 . 1 12 12 PRO HG2 H 1 2.205 . . . . . . . A 12 PRO HG2 . 34667 1 112 . 1 . 1 12 12 PRO HG3 H 1 2.351 . . . . . . . A 12 PRO HG3 . 34667 1 113 . 1 . 1 12 12 PRO HD2 H 1 4.108 . . . . . . . A 12 PRO HD2 . 34667 1 114 . 1 . 1 12 12 PRO HD3 H 1 3.832 . . . . . . . A 12 PRO HD3 . 34667 1 115 . 1 . 1 12 12 PRO CB C 13 32.578 . . . . . . . A 12 PRO CB . 34667 1 116 . 1 . 1 12 12 PRO CG C 13 27.655 . . . . . . . A 12 PRO CG . 34667 1 117 . 1 . 1 12 12 PRO CD C 13 50.799 . . . . . . . A 12 PRO CD . 34667 1 118 . 1 . 1 13 13 THR H H 1 6.809 . . . . . . . A 13 THR H . 34667 1 119 . 1 . 1 13 13 THR HA H 1 4.586 . . . . . . . A 13 THR HA . 34667 1 120 . 1 . 1 13 13 THR HB H 1 4.557 . . . . . . . A 13 THR HB . 34667 1 121 . 1 . 1 13 13 THR HG21 H 1 1.227 . . . . . . . A 13 THR HG21 . 34667 1 122 . 1 . 1 13 13 THR HG22 H 1 1.227 . . . . . . . A 13 THR HG22 . 34667 1 123 . 1 . 1 13 13 THR HG23 H 1 1.227 . . . . . . . A 13 THR HG23 . 34667 1 124 . 1 . 1 13 13 THR CG2 C 13 22.259 . . . . . . . A 13 THR CG2 . 34667 1 125 . 1 . 1 13 13 THR N N 15 103.632 . . . . . . . A 13 THR N . 34667 1 126 . 1 . 1 14 14 ILE H H 1 8.122 . . . . . . . A 14 ILE H . 34667 1 127 . 1 . 1 14 14 ILE HA H 1 2.859 . . . . . . . A 14 ILE HA . 34667 1 128 . 1 . 1 14 14 ILE HB H 1 -0.302 . . . . . . . A 14 ILE HB . 34667 1 129 . 1 . 1 14 14 ILE HG12 H 1 0.709 . . . . . . . A 14 ILE HG12 . 34667 1 130 . 1 . 1 14 14 ILE HG13 H 1 0.672 . . . . . . . A 14 ILE HG13 . 34667 1 131 . 1 . 1 14 14 ILE HG21 H 1 0.473 . . . . . . . A 14 ILE HG21 . 34667 1 132 . 1 . 1 14 14 ILE HG22 H 1 0.473 . . . . . . . A 14 ILE HG22 . 34667 1 133 . 1 . 1 14 14 ILE HG23 H 1 0.473 . . . . . . . A 14 ILE HG23 . 34667 1 134 . 1 . 1 14 14 ILE HD11 H 1 0.574 . . . . . . . A 14 ILE HD11 . 34667 1 135 . 1 . 1 14 14 ILE HD12 H 1 0.574 . . . . . . . A 14 ILE HD12 . 34667 1 136 . 1 . 1 14 14 ILE HD13 H 1 0.574 . . . . . . . A 14 ILE HD13 . 34667 1 137 . 1 . 1 14 14 ILE CA C 13 63.787 . . . . . . . A 14 ILE CA . 34667 1 138 . 1 . 1 14 14 ILE CB C 13 36.135 . . . . . . . A 14 ILE CB . 34667 1 139 . 1 . 1 14 14 ILE CG1 C 13 29.594 . . . . . . . A 14 ILE CG1 . 34667 1 140 . 1 . 1 14 14 ILE CG2 C 13 15.654 . . . . . . . A 14 ILE CG2 . 34667 1 141 . 1 . 1 14 14 ILE CD1 C 13 13.522 . . . . . . . A 14 ILE CD1 . 34667 1 142 . 1 . 1 14 14 ILE N N 15 119.170 . . . . . . . A 14 ILE N . 34667 1 143 . 1 . 1 15 15 GLU H H 1 8.310 . . . . . . . A 15 GLU H . 34667 1 144 . 1 . 1 15 15 GLU HA H 1 3.813 . . . . . . . A 15 GLU HA . 34667 1 145 . 1 . 1 15 15 GLU HB2 H 1 1.767 . . . . . . . A 15 GLU HB2 . 34667 1 146 . 1 . 1 15 15 GLU HB3 H 1 1.968 . . . . . . . A 15 GLU HB3 . 34667 1 147 . 1 . 1 15 15 GLU HG2 H 1 2.311 . . . . . . . A 15 GLU HG2 . 34667 1 148 . 1 . 1 15 15 GLU HG3 H 1 2.131 . . . . . . . A 15 GLU HG3 . 34667 1 149 . 1 . 1 15 15 GLU CA C 13 60.723 . . . . . . . A 15 GLU CA . 34667 1 150 . 1 . 1 15 15 GLU CB C 13 28.490 . . . . . . . A 15 GLU CB . 34667 1 151 . 1 . 1 15 15 GLU CG C 13 36.677 . . . . . . . A 15 GLU CG . 34667 1 152 . 1 . 1 15 15 GLU N N 15 124.425 . . . . . . . A 15 GLU N . 34667 1 153 . 1 . 1 16 16 ILE H H 1 8.481 . . . . . . . A 16 ILE H . 34667 1 154 . 1 . 1 16 16 ILE HA H 1 3.933 . . . . . . . A 16 ILE HA . 34667 1 155 . 1 . 1 16 16 ILE HB H 1 1.258 . . . . . . . A 16 ILE HB . 34667 1 156 . 1 . 1 16 16 ILE HG12 H 1 1.667 . . . . . . . A 16 ILE HG12 . 34667 1 157 . 1 . 1 16 16 ILE HG13 H 1 0.565 . . . . . . . A 16 ILE HG13 . 34667 1 158 . 1 . 1 16 16 ILE HG21 H 1 0.832 . . . . . . . A 16 ILE HG21 . 34667 1 159 . 1 . 1 16 16 ILE HG22 H 1 0.832 . . . . . . . A 16 ILE HG22 . 34667 1 160 . 1 . 1 16 16 ILE HG23 H 1 0.832 . . . . . . . A 16 ILE HG23 . 34667 1 161 . 1 . 1 16 16 ILE HD11 H 1 0.967 . . . . . . . A 16 ILE HD11 . 34667 1 162 . 1 . 1 16 16 ILE HD12 H 1 0.967 . . . . . . . A 16 ILE HD12 . 34667 1 163 . 1 . 1 16 16 ILE HD13 H 1 0.967 . . . . . . . A 16 ILE HD13 . 34667 1 164 . 1 . 1 16 16 ILE CA C 13 63.934 . . . . . . . A 16 ILE CA . 34667 1 165 . 1 . 1 16 16 ILE CB C 13 31.211 . . . . . . . A 16 ILE CB . 34667 1 166 . 1 . 1 16 16 ILE CG2 C 13 13.609 . . . . . . . A 16 ILE CG2 . 34667 1 167 . 1 . 1 16 16 ILE CD1 C 13 13.357 . . . . . . . A 16 ILE CD1 . 34667 1 168 . 1 . 1 17 17 CYS H H 1 7.611 . . . . . . . A 17 CYS H . 34667 1 169 . 1 . 1 17 17 CYS HA H 1 3.587 . . . . . . . A 17 CYS HA . 34667 1 170 . 1 . 1 17 17 CYS HB2 H 1 1.573 . . . . . . . A 17 CYS HB2 . 34667 1 171 . 1 . 1 17 17 CYS HB3 H 1 1.105 . . . . . . . A 17 CYS HB3 . 34667 1 172 . 1 . 1 17 17 CYS CA C 13 64.577 . . . . . . . A 17 CYS CA . 34667 1 173 . 1 . 1 17 17 CYS CB C 13 38.481 . . . . . . . A 17 CYS CB . 34667 1 174 . 1 . 1 17 17 CYS N N 15 120.227 . . . . . . . A 17 CYS N . 34667 1 175 . 1 . 1 18 18 SER H H 1 8.668 . . . . . . . A 18 SER H . 34667 1 176 . 1 . 1 18 18 SER HA H 1 3.891 . . . . . . . A 18 SER HA . 34667 1 177 . 1 . 1 18 18 SER HB2 H 1 3.883 . . . . . . . A 18 SER HB2 . 34667 1 178 . 1 . 1 18 18 SER HB3 H 1 3.847 . . . . . . . A 18 SER HB3 . 34667 1 179 . 1 . 1 18 18 SER CA C 13 62.174 . . . . . . . A 18 SER CA . 34667 1 180 . 1 . 1 18 18 SER CB C 13 62.894 . . . . . . . A 18 SER CB . 34667 1 181 . 1 . 1 18 18 SER N N 15 114.464 . . . . . . . A 18 SER N . 34667 1 182 . 1 . 1 19 19 LYS H H 1 7.205 . . . . . . . A 19 LYS H . 34667 1 183 . 1 . 1 19 19 LYS HA H 1 3.898 . . . . . . . A 19 LYS HA . 34667 1 184 . 1 . 1 19 19 LYS HB2 H 1 1.534 . . . . . . . A 19 LYS HB2 . 34667 1 185 . 1 . 1 19 19 LYS HB3 H 1 1.587 . . . . . . . A 19 LYS HB3 . 34667 1 186 . 1 . 1 19 19 LYS HG2 H 1 0.714 . . . . . . . A 19 LYS HG2 . 34667 1 187 . 1 . 1 19 19 LYS HG3 H 1 1.152 . . . . . . . A 19 LYS HG3 . 34667 1 188 . 1 . 1 19 19 LYS HD2 H 1 1.366 . . . . . . . A 19 LYS HD2 . 34667 1 189 . 1 . 1 19 19 LYS HD3 H 1 1.435 . . . . . . . A 19 LYS HD3 . 34667 1 190 . 1 . 1 19 19 LYS HE2 H 1 2.765 . . . . . . . A 19 LYS HE2 . 34667 1 191 . 1 . 1 19 19 LYS HE3 H 1 2.764 . . . . . . . A 19 LYS HE3 . 34667 1 192 . 1 . 1 19 19 LYS CA C 13 58.650 . . . . . . . A 19 LYS CA . 34667 1 193 . 1 . 1 19 19 LYS CB C 13 31.982 . . . . . . . A 19 LYS CB . 34667 1 194 . 1 . 1 19 19 LYS CG C 13 24.534 . . . . . . . A 19 LYS CG . 34667 1 195 . 1 . 1 19 19 LYS CE C 13 42.067 . . . . . . . A 19 LYS CE . 34667 1 196 . 1 . 1 19 19 LYS N N 15 121.625 . . . . . . . A 19 LYS N . 34667 1 197 . 1 . 1 20 20 TYR H H 1 7.633 . . . . . . . A 20 TYR H . 34667 1 198 . 1 . 1 20 20 TYR HA H 1 3.124 . . . . . . . A 20 TYR HA . 34667 1 199 . 1 . 1 20 20 TYR HB2 H 1 2.977 . . . . . . . A 20 TYR HB2 . 34667 1 200 . 1 . 1 20 20 TYR HB3 H 1 3.126 . . . . . . . A 20 TYR HB3 . 34667 1 201 . 1 . 1 20 20 TYR HD1 H 1 6.864 . . . . . . . A 20 TYR HD1 . 34667 1 202 . 1 . 1 20 20 TYR HD2 H 1 6.864 . . . . . . . A 20 TYR HD2 . 34667 1 203 . 1 . 1 20 20 TYR HE1 H 1 6.745 . . . . . . . A 20 TYR HE1 . 34667 1 204 . 1 . 1 20 20 TYR HE2 H 1 6.745 . . . . . . . A 20 TYR HE2 . 34667 1 205 . 1 . 1 20 20 TYR CA C 13 60.633 . . . . . . . A 20 TYR CA . 34667 1 206 . 1 . 1 20 20 TYR CB C 13 43.694 . . . . . . . A 20 TYR CB . 34667 1 207 . 1 . 1 20 20 TYR CD1 C 13 133.391 . . . . . . . A 20 TYR CD1 . 34667 1 208 . 1 . 1 20 20 TYR CD2 C 13 133.391 . . . . . . . A 20 TYR CD2 . 34667 1 209 . 1 . 1 20 20 TYR CE1 C 13 118.110 . . . . . . . A 20 TYR CE1 . 34667 1 210 . 1 . 1 20 20 TYR CE2 C 13 118.110 . . . . . . . A 20 TYR CE2 . 34667 1 211 . 1 . 1 21 21 CYS H H 1 7.707 . . . . . . . A 21 CYS H . 34667 1 212 . 1 . 1 21 21 CYS HA H 1 3.824 . . . . . . . A 21 CYS HA . 34667 1 213 . 1 . 1 21 21 CYS HB2 H 1 2.946 . . . . . . . A 21 CYS HB2 . 34667 1 214 . 1 . 1 21 21 CYS HB3 H 1 3.314 . . . . . . . A 21 CYS HB3 . 34667 1 215 . 1 . 1 22 22 ALA H H 1 8.733 . . . . . . . A 22 ALA H . 34667 1 216 . 1 . 1 22 22 ALA HA H 1 3.773 . . . . . . . A 22 ALA HA . 34667 1 217 . 1 . 1 22 22 ALA HB1 H 1 1.492 . . . . . . . A 22 ALA HB1 . 34667 1 218 . 1 . 1 22 22 ALA HB2 H 1 1.492 . . . . . . . A 22 ALA HB2 . 34667 1 219 . 1 . 1 22 22 ALA HB3 H 1 1.492 . . . . . . . A 22 ALA HB3 . 34667 1 220 . 1 . 1 22 22 ALA CA C 13 55.725 . . . . . . . A 22 ALA CA . 34667 1 221 . 1 . 1 22 22 ALA CB C 13 18.103 . . . . . . . A 22 ALA CB . 34667 1 222 . 1 . 1 23 23 VAL H H 1 7.556 . . . . . . . A 23 VAL H . 34667 1 223 . 1 . 1 23 23 VAL HA H 1 3.900 . . . . . . . A 23 VAL HA . 34667 1 224 . 1 . 1 23 23 VAL HB H 1 2.257 . . . . . . . A 23 VAL HB . 34667 1 225 . 1 . 1 23 23 VAL HG11 H 1 1.107 . . . . . . . A 23 VAL HG11 . 34667 1 226 . 1 . 1 23 23 VAL HG12 H 1 1.107 . . . . . . . A 23 VAL HG12 . 34667 1 227 . 1 . 1 23 23 VAL HG13 H 1 1.107 . . . . . . . A 23 VAL HG13 . 34667 1 228 . 1 . 1 23 23 VAL HG21 H 1 1.043 . . . . . . . A 23 VAL HG21 . 34667 1 229 . 1 . 1 23 23 VAL HG22 H 1 1.043 . . . . . . . A 23 VAL HG22 . 34667 1 230 . 1 . 1 23 23 VAL HG23 H 1 1.043 . . . . . . . A 23 VAL HG23 . 34667 1 231 . 1 . 1 23 23 VAL CA C 13 64.989 . . . . . . . A 23 VAL CA . 34667 1 232 . 1 . 1 23 23 VAL CB C 13 32.098 . . . . . . . A 23 VAL CB . 34667 1 233 . 1 . 1 23 23 VAL CG1 C 13 18.786 . . . . . . . A 23 VAL CG1 . 34667 1 234 . 1 . 1 23 23 VAL CG2 C 13 21.265 . . . . . . . A 23 VAL CG2 . 34667 1 235 . 1 . 1 23 23 VAL N N 15 116.428 . . . . . . . A 23 VAL N . 34667 1 236 . 1 . 1 24 24 VAL H H 1 7.901 . . . . . . . A 24 VAL H . 34667 1 237 . 1 . 1 24 24 VAL HA H 1 3.825 . . . . . . . A 24 VAL HA . 34667 1 238 . 1 . 1 24 24 VAL HB H 1 2.168 . . . . . . . A 24 VAL HB . 34667 1 239 . 1 . 1 24 24 VAL HG11 H 1 1.253 . . . . . . . A 24 VAL HG11 . 34667 1 240 . 1 . 1 24 24 VAL HG12 H 1 1.253 . . . . . . . A 24 VAL HG12 . 34667 1 241 . 1 . 1 24 24 VAL HG13 H 1 1.253 . . . . . . . A 24 VAL HG13 . 34667 1 242 . 1 . 1 24 24 VAL HG21 H 1 1.040 . . . . . . . A 24 VAL HG21 . 34667 1 243 . 1 . 1 24 24 VAL HG22 H 1 1.040 . . . . . . . A 24 VAL HG22 . 34667 1 244 . 1 . 1 24 24 VAL HG23 H 1 1.040 . . . . . . . A 24 VAL HG23 . 34667 1 245 . 1 . 1 24 24 VAL CA C 13 65.981 . . . . . . . A 24 VAL CA . 34667 1 246 . 1 . 1 24 24 VAL CB C 13 31.964 . . . . . . . A 24 VAL CB . 34667 1 247 . 1 . 1 24 24 VAL CG1 C 13 23.054 . . . . . . . A 24 VAL CG1 . 34667 1 248 . 1 . 1 24 24 VAL CG2 C 13 21.718 . . . . . . . A 24 VAL CG2 . 34667 1 249 . 1 . 1 24 24 VAL N N 15 120.799 . . . . . . . A 24 VAL N . 34667 1 250 . 1 . 1 25 25 CYS H H 1 8.188 . . . . . . . A 25 CYS H . 34667 1 251 . 1 . 1 25 25 CYS HA H 1 4.618 . . . . . . . A 25 CYS HA . 34667 1 252 . 1 . 1 25 25 CYS HB2 H 1 1.921 . . . . . . . A 25 CYS HB2 . 34667 1 253 . 1 . 1 25 25 CYS HB3 H 1 2.411 . . . . . . . A 25 CYS HB3 . 34667 1 254 . 1 . 1 25 25 CYS N N 15 114.884 . . . . . . . A 25 CYS N . 34667 1 255 . 1 . 1 26 26 ASN H H 1 7.903 . . . . . . . A 26 ASN H . 34667 1 256 . 1 . 1 26 26 ASN HA H 1 4.416 . . . . . . . A 26 ASN HA . 34667 1 257 . 1 . 1 26 26 ASN HB2 H 1 3.158 . . . . . . . A 26 ASN HB2 . 34667 1 258 . 1 . 1 26 26 ASN HB3 H 1 2.733 . . . . . . . A 26 ASN HB3 . 34667 1 259 . 1 . 1 26 26 ASN HD21 H 1 6.805 . . . . . . . A 26 ASN HD21 . 34667 1 260 . 1 . 1 26 26 ASN HD22 H 1 7.551 . . . . . . . A 26 ASN HD22 . 34667 1 261 . 1 . 1 26 26 ASN CA C 13 54.268 . . . . . . . A 26 ASN CA . 34667 1 262 . 1 . 1 26 26 ASN CB C 13 37.389 . . . . . . . A 26 ASN CB . 34667 1 263 . 1 . 1 26 26 ASN N N 15 118.154 . . . . . . . A 26 ASN N . 34667 1 264 . 1 . 1 26 26 ASN ND2 N 15 111.990 . . . . . . . A 26 ASN ND2 . 34667 1 265 . 1 . 1 27 27 TYR H H 1 8.258 . . . . . . . A 27 TYR H . 34667 1 266 . 1 . 1 27 27 TYR HA H 1 4.895 . . . . . . . A 27 TYR HA . 34667 1 267 . 1 . 1 27 27 TYR HB2 H 1 3.079 . . . . . . . A 27 TYR HB2 . 34667 1 268 . 1 . 1 27 27 TYR HB3 H 1 2.936 . . . . . . . A 27 TYR HB3 . 34667 1 269 . 1 . 1 27 27 TYR HD1 H 1 6.865 . . . . . . . A 27 TYR HD1 . 34667 1 270 . 1 . 1 27 27 TYR HD2 H 1 6.865 . . . . . . . A 27 TYR HD2 . 34667 1 271 . 1 . 1 27 27 TYR HE1 H 1 6.866 . . . . . . . A 27 TYR HE1 . 34667 1 272 . 1 . 1 27 27 TYR HE2 H 1 6.866 . . . . . . . A 27 TYR HE2 . 34667 1 273 . 1 . 1 27 27 TYR CB C 13 39.655 . . . . . . . A 27 TYR CB . 34667 1 274 . 1 . 1 27 27 TYR CD1 C 13 132.006 . . . . . . . A 27 TYR CD1 . 34667 1 275 . 1 . 1 27 27 TYR CD2 C 13 132.006 . . . . . . . A 27 TYR CD2 . 34667 1 276 . 1 . 1 27 27 TYR CE1 C 13 118.510 . . . . . . . A 27 TYR CE1 . 34667 1 277 . 1 . 1 27 27 TYR CE2 C 13 118.510 . . . . . . . A 27 TYR CE2 . 34667 1 278 . 1 . 1 27 27 TYR N N 15 117.454 . . . . . . . A 27 TYR N . 34667 1 279 . 1 . 1 28 28 THR H H 1 8.268 . . . . . . . A 28 THR H . 34667 1 280 . 1 . 1 28 28 THR HA H 1 4.424 . . . . . . . A 28 THR HA . 34667 1 281 . 1 . 1 28 28 THR HB H 1 4.239 . . . . . . . A 28 THR HB . 34667 1 282 . 1 . 1 28 28 THR HG21 H 1 1.155 . . . . . . . A 28 THR HG21 . 34667 1 283 . 1 . 1 28 28 THR HG22 H 1 1.155 . . . . . . . A 28 THR HG22 . 34667 1 284 . 1 . 1 28 28 THR HG23 H 1 1.155 . . . . . . . A 28 THR HG23 . 34667 1 285 . 1 . 1 28 28 THR CA C 13 61.786 . . . . . . . A 28 THR CA . 34667 1 286 . 1 . 1 28 28 THR CB C 13 69.865 . . . . . . . A 28 THR CB . 34667 1 287 . 1 . 1 28 28 THR CG2 C 13 21.531 . . . . . . . A 28 THR CG2 . 34667 1 288 . 1 . 1 28 28 THR N N 15 113.744 . . . . . . . A 28 THR N . 34667 1 289 . 1 . 1 29 29 SER H H 1 8.414 . . . . . . . A 29 SER H . 34667 1 290 . 1 . 1 29 29 SER HA H 1 4.340 . . . . . . . A 29 SER HA . 34667 1 291 . 1 . 1 29 29 SER HB2 H 1 3.908 . . . . . . . A 29 SER HB2 . 34667 1 292 . 1 . 1 29 29 SER HB3 H 1 3.934 . . . . . . . A 29 SER HB3 . 34667 1 293 . 1 . 1 29 29 SER CA C 13 58.632 . . . . . . . A 29 SER CA . 34667 1 294 . 1 . 1 29 29 SER CB C 13 63.141 . . . . . . . A 29 SER CB . 34667 1 295 . 1 . 1 29 29 SER N N 15 116.464 . . . . . . . A 29 SER N . 34667 1 296 . 1 . 1 30 30 ARG H H 1 7.514 . . . . . . . A 30 ARG H . 34667 1 297 . 1 . 1 30 30 ARG HA H 1 4.679 . . . . . . . A 30 ARG HA . 34667 1 298 . 1 . 1 30 30 ARG HB2 H 1 1.628 . . . . . . . A 30 ARG HB2 . 34667 1 299 . 1 . 1 30 30 ARG HB3 H 1 1.510 . . . . . . . A 30 ARG HB3 . 34667 1 300 . 1 . 1 30 30 ARG HG2 H 1 1.456 . . . . . . . A 30 ARG HG2 . 34667 1 301 . 1 . 1 30 30 ARG HG3 H 1 1.364 . . . . . . . A 30 ARG HG3 . 34667 1 302 . 1 . 1 30 30 ARG HD2 H 1 2.534 . . . . . . . A 30 ARG HD2 . 34667 1 303 . 1 . 1 30 30 ARG HD3 H 1 2.709 . . . . . . . A 30 ARG HD3 . 34667 1 304 . 1 . 1 30 30 ARG HE H 1 6.763 . . . . . . . A 30 ARG HE . 34667 1 305 . 1 . 1 30 30 ARG CB C 13 30.815 . . . . . . . A 30 ARG CB . 34667 1 306 . 1 . 1 30 30 ARG CG C 13 29.336 . . . . . . . A 30 ARG CG . 34667 1 307 . 1 . 1 30 30 ARG CD C 13 43.472 . . . . . . . A 30 ARG CD . 34667 1 308 . 1 . 1 30 30 ARG N N 15 120.652 . . . . . . . A 30 ARG N . 34667 1 309 . 1 . 1 30 30 ARG NE N 15 116.410 . . . . . . . A 30 ARG NE . 34667 1 310 . 1 . 1 31 31 PRO HA H 1 4.323 . . . . . . . A 31 PRO HA . 34667 1 311 . 1 . 1 31 31 PRO HB2 H 1 1.786 . . . . . . . A 31 PRO HB2 . 34667 1 312 . 1 . 1 31 31 PRO HB3 H 1 2.262 . . . . . . . A 31 PRO HB3 . 34667 1 313 . 1 . 1 31 31 PRO HG2 H 1 1.966 . . . . . . . A 31 PRO HG2 . 34667 1 314 . 1 . 1 31 31 PRO HG3 H 1 2.050 . . . . . . . A 31 PRO HG3 . 34667 1 315 . 1 . 1 31 31 PRO HD2 H 1 3.579 . . . . . . . A 31 PRO HD2 . 34667 1 316 . 1 . 1 31 31 PRO HD3 H 1 3.785 . . . . . . . A 31 PRO HD3 . 34667 1 317 . 1 . 1 31 31 PRO CA C 13 63.079 . . . . . . . A 31 PRO CA . 34667 1 318 . 1 . 1 31 31 PRO CB C 13 32.423 . . . . . . . A 31 PRO CB . 34667 1 319 . 1 . 1 31 31 PRO CG C 13 27.690 . . . . . . . A 31 PRO CG . 34667 1 320 . 1 . 1 31 31 PRO CD C 13 50.649 . . . . . . . A 31 PRO CD . 34667 1 321 . 1 . 1 32 32 CYS H H 1 8.419 . . . . . . . A 32 CYS H . 34667 1 322 . 1 . 1 32 32 CYS HA H 1 5.068 . . . . . . . A 32 CYS HA . 34667 1 323 . 1 . 1 32 32 CYS HB2 H 1 3.189 . . . . . . . A 32 CYS HB2 . 34667 1 324 . 1 . 1 32 32 CYS HB3 H 1 2.787 . . . . . . . A 32 CYS HB3 . 34667 1 325 . 1 . 1 32 32 CYS N N 15 122.672 . . . . . . . A 32 CYS N . 34667 1 326 . 1 . 1 33 33 TYR H H 1 9.141 . . . . . . . A 33 TYR H . 34667 1 327 . 1 . 1 33 33 TYR HA H 1 5.027 . . . . . . . A 33 TYR HA . 34667 1 328 . 1 . 1 33 33 TYR HB2 H 1 3.075 . . . . . . . A 33 TYR HB2 . 34667 1 329 . 1 . 1 33 33 TYR HB3 H 1 3.076 . . . . . . . A 33 TYR HB3 . 34667 1 330 . 1 . 1 33 33 TYR HD1 H 1 7.085 . . . . . . . A 33 TYR HD1 . 34667 1 331 . 1 . 1 33 33 TYR HD2 H 1 7.085 . . . . . . . A 33 TYR HD2 . 34667 1 332 . 1 . 1 33 33 TYR HE1 H 1 6.638 . . . . . . . A 33 TYR HE1 . 34667 1 333 . 1 . 1 33 33 TYR HE2 H 1 6.638 . . . . . . . A 33 TYR HE2 . 34667 1 334 . 1 . 1 33 33 TYR CB C 13 40.880 . . . . . . . A 33 TYR CB . 34667 1 335 . 1 . 1 33 33 TYR CD1 C 13 133.701 . . . . . . . A 33 TYR CD1 . 34667 1 336 . 1 . 1 33 33 TYR CD2 C 13 133.701 . . . . . . . A 33 TYR CD2 . 34667 1 337 . 1 . 1 33 33 TYR CE1 C 13 117.914 . . . . . . . A 33 TYR CE1 . 34667 1 338 . 1 . 1 33 33 TYR CE2 C 13 117.914 . . . . . . . A 33 TYR CE2 . 34667 1 339 . 1 . 1 34 34 CYS H H 1 8.773 . . . . . . . A 34 CYS H . 34667 1 340 . 1 . 1 34 34 CYS HA H 1 5.747 . . . . . . . A 34 CYS HA . 34667 1 341 . 1 . 1 34 34 CYS HB2 H 1 3.878 . . . . . . . A 34 CYS HB2 . 34667 1 342 . 1 . 1 34 34 CYS HB3 H 1 3.071 . . . . . . . A 34 CYS HB3 . 34667 1 343 . 1 . 1 34 34 CYS CA C 13 56.423 . . . . . . . A 34 CYS CA . 34667 1 344 . 1 . 1 35 35 VAL H H 1 9.260 . . . . . . . A 35 VAL H . 34667 1 345 . 1 . 1 35 35 VAL HA H 1 4.805 . . . . . . . A 35 VAL HA . 34667 1 346 . 1 . 1 35 35 VAL HB H 1 2.125 . . . . . . . A 35 VAL HB . 34667 1 347 . 1 . 1 35 35 VAL HG11 H 1 0.929 . . . . . . . A 35 VAL HG11 . 34667 1 348 . 1 . 1 35 35 VAL HG12 H 1 0.929 . . . . . . . A 35 VAL HG12 . 34667 1 349 . 1 . 1 35 35 VAL HG13 H 1 0.929 . . . . . . . A 35 VAL HG13 . 34667 1 350 . 1 . 1 35 35 VAL HG21 H 1 0.894 . . . . . . . A 35 VAL HG21 . 34667 1 351 . 1 . 1 35 35 VAL HG22 H 1 0.894 . . . . . . . A 35 VAL HG22 . 34667 1 352 . 1 . 1 35 35 VAL HG23 H 1 0.894 . . . . . . . A 35 VAL HG23 . 34667 1 353 . 1 . 1 35 35 VAL CB C 13 35.907 . . . . . . . A 35 VAL CB . 34667 1 354 . 1 . 1 35 35 VAL CG1 C 13 21.562 . . . . . . . A 35 VAL CG1 . 34667 1 355 . 1 . 1 35 35 VAL CG2 C 13 19.500 . . . . . . . A 35 VAL CG2 . 34667 1 356 . 1 . 1 36 36 GLU H H 1 6.846 . . . . . . . A 36 GLU H . 34667 1 357 . 1 . 1 36 36 GLU HA H 1 4.458 . . . . . . . A 36 GLU HA . 34667 1 358 . 1 . 1 36 36 GLU HB2 H 1 1.931 . . . . . . . A 36 GLU HB2 . 34667 1 359 . 1 . 1 36 36 GLU HB3 H 1 1.958 . . . . . . . A 36 GLU HB3 . 34667 1 360 . 1 . 1 36 36 GLU HG3 H 1 3.173 . . . . . . . A 36 GLU HG3 . 34667 1 361 . 1 . 1 37 37 ALA H H 1 8.427 . . . . . . . A 37 ALA H . 34667 1 362 . 1 . 1 37 37 ALA HA H 1 4.246 . . . . . . . A 37 ALA HA . 34667 1 363 . 1 . 1 37 37 ALA HB1 H 1 1.484 . . . . . . . A 37 ALA HB1 . 34667 1 364 . 1 . 1 37 37 ALA HB2 H 1 1.484 . . . . . . . A 37 ALA HB2 . 34667 1 365 . 1 . 1 37 37 ALA HB3 H 1 1.484 . . . . . . . A 37 ALA HB3 . 34667 1 366 . 1 . 1 37 37 ALA CA C 13 52.499 . . . . . . . A 37 ALA CA . 34667 1 367 . 1 . 1 37 37 ALA CB C 13 19.653 . . . . . . . A 37 ALA CB . 34667 1 368 . 1 . 1 37 37 ALA N N 15 128.316 . . . . . . . A 37 ALA N . 34667 1 369 . 1 . 1 38 38 ALA H H 1 8.230 . . . . . . . A 38 ALA H . 34667 1 370 . 1 . 1 38 38 ALA HA H 1 4.113 . . . . . . . A 38 ALA HA . 34667 1 371 . 1 . 1 38 38 ALA HB1 H 1 1.377 . . . . . . . A 38 ALA HB1 . 34667 1 372 . 1 . 1 38 38 ALA HB2 H 1 1.377 . . . . . . . A 38 ALA HB2 . 34667 1 373 . 1 . 1 38 38 ALA HB3 H 1 1.377 . . . . . . . A 38 ALA HB3 . 34667 1 374 . 1 . 1 38 38 ALA CA C 13 53.757 . . . . . . . A 38 ALA CA . 34667 1 375 . 1 . 1 38 38 ALA CB C 13 19.199 . . . . . . . A 38 ALA CB . 34667 1 376 . 1 . 1 38 38 ALA N N 15 122.964 . . . . . . . A 38 ALA N . 34667 1 377 . 1 . 1 39 39 LYS H H 1 8.294 . . . . . . . A 39 LYS H . 34667 1 378 . 1 . 1 39 39 LYS HA H 1 4.171 . . . . . . . A 39 LYS HA . 34667 1 379 . 1 . 1 39 39 LYS HB2 H 1 1.905 . . . . . . . A 39 LYS HB2 . 34667 1 380 . 1 . 1 39 39 LYS HB3 H 1 1.806 . . . . . . . A 39 LYS HB3 . 34667 1 381 . 1 . 1 39 39 LYS HG2 H 1 1.339 . . . . . . . A 39 LYS HG2 . 34667 1 382 . 1 . 1 39 39 LYS HG3 H 1 1.385 . . . . . . . A 39 LYS HG3 . 34667 1 383 . 1 . 1 39 39 LYS HD2 H 1 1.645 . . . . . . . A 39 LYS HD2 . 34667 1 384 . 1 . 1 39 39 LYS HD3 H 1 1.645 . . . . . . . A 39 LYS HD3 . 34667 1 385 . 1 . 1 39 39 LYS HE2 H 1 2.959 . . . . . . . A 39 LYS HE2 . 34667 1 386 . 1 . 1 39 39 LYS HE3 H 1 2.959 . . . . . . . A 39 LYS HE3 . 34667 1 387 . 1 . 1 39 39 LYS CA C 13 56.929 . . . . . . . A 39 LYS CA . 34667 1 388 . 1 . 1 39 39 LYS CB C 13 32.386 . . . . . . . A 39 LYS CB . 34667 1 389 . 1 . 1 39 39 LYS CG C 13 24.970 . . . . . . . A 39 LYS CG . 34667 1 390 . 1 . 1 39 39 LYS CD C 13 29.013 . . . . . . . A 39 LYS CD . 34667 1 391 . 1 . 1 39 39 LYS CE C 13 42.192 . . . . . . . A 39 LYS CE . 34667 1 392 . 1 . 1 39 39 LYS N N 15 115.436 . . . . . . . A 39 LYS N . 34667 1 393 . 1 . 1 40 40 GLU H H 1 7.485 . . . . . . . A 40 GLU H . 34667 1 394 . 1 . 1 40 40 GLU HA H 1 4.421 . . . . . . . A 40 GLU HA . 34667 1 395 . 1 . 1 40 40 GLU HB2 H 1 1.925 . . . . . . . A 40 GLU HB2 . 34667 1 396 . 1 . 1 40 40 GLU HB3 H 1 1.758 . . . . . . . A 40 GLU HB3 . 34667 1 397 . 1 . 1 40 40 GLU HG2 H 1 2.217 . . . . . . . A 40 GLU HG2 . 34667 1 398 . 1 . 1 40 40 GLU HG3 H 1 2.215 . . . . . . . A 40 GLU HG3 . 34667 1 399 . 1 . 1 40 40 GLU CA C 13 55.422 . . . . . . . A 40 GLU CA . 34667 1 400 . 1 . 1 40 40 GLU CB C 13 30.325 . . . . . . . A 40 GLU CB . 34667 1 401 . 1 . 1 40 40 GLU CG C 13 35.123 . . . . . . . A 40 GLU CG . 34667 1 402 . 1 . 1 41 41 ARG H H 1 8.148 . . . . . . . A 41 ARG H . 34667 1 403 . 1 . 1 41 41 ARG HA H 1 4.179 . . . . . . . A 41 ARG HA . 34667 1 404 . 1 . 1 41 41 ARG HB2 H 1 1.810 . . . . . . . A 41 ARG HB2 . 34667 1 405 . 1 . 1 41 41 ARG HB3 H 1 1.726 . . . . . . . A 41 ARG HB3 . 34667 1 406 . 1 . 1 41 41 ARG HG2 H 1 1.620 . . . . . . . A 41 ARG HG2 . 34667 1 407 . 1 . 1 41 41 ARG HG3 H 1 1.618 . . . . . . . A 41 ARG HG3 . 34667 1 408 . 1 . 1 41 41 ARG HD2 H 1 3.193 . . . . . . . A 41 ARG HD2 . 34667 1 409 . 1 . 1 41 41 ARG HD3 H 1 3.192 . . . . . . . A 41 ARG HD3 . 34667 1 410 . 1 . 1 41 41 ARG HE H 1 7.240 . . . . . . . A 41 ARG HE . 34667 1 411 . 1 . 1 41 41 ARG CA C 13 55.960 . . . . . . . A 41 ARG CA . 34667 1 412 . 1 . 1 41 41 ARG CB C 13 30.764 . . . . . . . A 41 ARG CB . 34667 1 413 . 1 . 1 41 41 ARG CG C 13 26.825 . . . . . . . A 41 ARG CG . 34667 1 414 . 1 . 1 41 41 ARG CD C 13 43.164 . . . . . . . A 41 ARG CD . 34667 1 415 . 1 . 1 41 41 ARG N N 15 119.353 . . . . . . . A 41 ARG N . 34667 1 416 . 1 . 1 41 41 ARG NE N 15 116.581 . . . . . . . A 41 ARG NE . 34667 1 417 . 1 . 1 42 42 ASP H H 1 8.925 . . . . . . . A 42 ASP H . 34667 1 418 . 1 . 1 42 42 ASP HA H 1 4.509 . . . . . . . A 42 ASP HA . 34667 1 419 . 1 . 1 42 42 ASP HB2 H 1 3.069 . . . . . . . A 42 ASP HB2 . 34667 1 420 . 1 . 1 42 42 ASP HB3 H 1 2.924 . . . . . . . A 42 ASP HB3 . 34667 1 421 . 1 . 1 42 42 ASP CA C 13 55.164 . . . . . . . A 42 ASP CA . 34667 1 422 . 1 . 1 42 42 ASP CB C 13 38.675 . . . . . . . A 42 ASP CB . 34667 1 423 . 1 . 1 42 42 ASP N N 15 117.678 . . . . . . . A 42 ASP N . 34667 1 424 . 1 . 1 43 43 GLN H H 1 7.328 . . . . . . . A 43 GLN H . 34667 1 425 . 1 . 1 43 43 GLN HA H 1 4.518 . . . . . . . A 43 GLN HA . 34667 1 426 . 1 . 1 43 43 GLN HB2 H 1 1.807 . . . . . . . A 43 GLN HB2 . 34667 1 427 . 1 . 1 43 43 GLN HB3 H 1 1.709 . . . . . . . A 43 GLN HB3 . 34667 1 428 . 1 . 1 43 43 GLN HG2 H 1 2.059 . . . . . . . A 43 GLN HG2 . 34667 1 429 . 1 . 1 43 43 GLN HG3 H 1 2.242 . . . . . . . A 43 GLN HG3 . 34667 1 430 . 1 . 1 43 43 GLN HE21 H 1 6.596 . . . . . . . A 43 GLN HE21 . 34667 1 431 . 1 . 1 43 43 GLN HE22 H 1 7.334 . . . . . . . A 43 GLN HE22 . 34667 1 432 . 1 . 1 43 43 GLN CB C 13 30.749 . . . . . . . A 43 GLN CB . 34667 1 433 . 1 . 1 43 43 GLN NE2 N 15 110.176 . . . . . . . A 43 GLN NE2 . 34667 1 434 . 1 . 1 44 44 TRP H H 1 8.754 . . . . . . . A 44 TRP H . 34667 1 435 . 1 . 1 44 44 TRP HA H 1 4.953 . . . . . . . A 44 TRP HA . 34667 1 436 . 1 . 1 44 44 TRP HB2 H 1 2.786 . . . . . . . A 44 TRP HB2 . 34667 1 437 . 1 . 1 44 44 TRP HB3 H 1 3.044 . . . . . . . A 44 TRP HB3 . 34667 1 438 . 1 . 1 44 44 TRP HD1 H 1 6.733 . . . . . . . A 44 TRP HD1 . 34667 1 439 . 1 . 1 44 44 TRP HE1 H 1 10.124 . . . . . . . A 44 TRP HE1 . 34667 1 440 . 1 . 1 44 44 TRP HE3 H 1 7.012 . . . . . . . A 44 TRP HE3 . 34667 1 441 . 1 . 1 44 44 TRP HZ2 H 1 7.457 . . . . . . . A 44 TRP HZ2 . 34667 1 442 . 1 . 1 44 44 TRP HZ3 H 1 7.055 . . . . . . . A 44 TRP HZ3 . 34667 1 443 . 1 . 1 44 44 TRP HH2 H 1 7.214 . . . . . . . A 44 TRP HH2 . 34667 1 444 . 1 . 1 44 44 TRP CD1 C 13 117.937 . . . . . . . A 44 TRP CD1 . 34667 1 445 . 1 . 1 44 44 TRP CE3 C 13 118.749 . . . . . . . A 44 TRP CE3 . 34667 1 446 . 1 . 1 44 44 TRP CZ2 C 13 115.211 . . . . . . . A 44 TRP CZ2 . 34667 1 447 . 1 . 1 44 44 TRP CZ3 C 13 122.969 . . . . . . . A 44 TRP CZ3 . 34667 1 448 . 1 . 1 44 44 TRP CH2 C 13 124.897 . . . . . . . A 44 TRP CH2 . 34667 1 449 . 1 . 1 45 45 PHE H H 1 9.668 . . . . . . . A 45 PHE H . 34667 1 450 . 1 . 1 45 45 PHE HA H 1 5.362 . . . . . . . A 45 PHE HA . 34667 1 451 . 1 . 1 45 45 PHE HB2 H 1 2.796 . . . . . . . A 45 PHE HB2 . 34667 1 452 . 1 . 1 45 45 PHE HB3 H 1 3.098 . . . . . . . A 45 PHE HB3 . 34667 1 453 . 1 . 1 45 45 PHE HD1 H 1 7.244 . . . . . . . A 45 PHE HD1 . 34667 1 454 . 1 . 1 45 45 PHE HD2 H 1 7.244 . . . . . . . A 45 PHE HD2 . 34667 1 455 . 1 . 1 45 45 PHE HE1 H 1 7.086 . . . . . . . A 45 PHE HE1 . 34667 1 456 . 1 . 1 45 45 PHE HE2 H 1 7.086 . . . . . . . A 45 PHE HE2 . 34667 1 457 . 1 . 1 45 45 PHE HZ H 1 7.213 . . . . . . . A 45 PHE HZ . 34667 1 458 . 1 . 1 45 45 PHE CA C 13 55.517 . . . . . . . A 45 PHE CA . 34667 1 459 . 1 . 1 45 45 PHE CB C 13 42.402 . . . . . . . A 45 PHE CB . 34667 1 460 . 1 . 1 45 45 PHE CD1 C 13 132.251 . . . . . . . A 45 PHE CD1 . 34667 1 461 . 1 . 1 45 45 PHE CD2 C 13 132.251 . . . . . . . A 45 PHE CD2 . 34667 1 462 . 1 . 1 45 45 PHE CZ C 13 54.786 . . . . . . . A 45 PHE CZ . 34667 1 463 . 1 . 1 46 46 PRO HA H 1 4.813 . . . . . . . A 46 PRO HA . 34667 1 464 . 1 . 1 46 46 PRO HB2 H 1 2.141 . . . . . . . A 46 PRO HB2 . 34667 1 465 . 1 . 1 46 46 PRO HB3 H 1 2.144 . . . . . . . A 46 PRO HB3 . 34667 1 466 . 1 . 1 46 46 PRO HG2 H 1 1.955 . . . . . . . A 46 PRO HG2 . 34667 1 467 . 1 . 1 46 46 PRO HG3 H 1 1.954 . . . . . . . A 46 PRO HG3 . 34667 1 468 . 1 . 1 46 46 PRO HD2 H 1 4.131 . . . . . . . A 46 PRO HD2 . 34667 1 469 . 1 . 1 46 46 PRO HD3 H 1 4.244 . . . . . . . A 46 PRO HD3 . 34667 1 470 . 1 . 1 46 46 PRO CD C 13 50.596 . . . . . . . A 46 PRO CD . 34667 1 471 . 1 . 1 47 47 TYR H H 1 9.034 . . . . . . . A 47 TYR H . 34667 1 472 . 1 . 1 47 47 TYR HA H 1 4.703 . . . . . . . A 47 TYR HA . 34667 1 473 . 1 . 1 47 47 TYR HB2 H 1 2.601 . . . . . . . A 47 TYR HB2 . 34667 1 474 . 1 . 1 47 47 TYR HB3 H 1 2.922 . . . . . . . A 47 TYR HB3 . 34667 1 475 . 1 . 1 47 47 TYR HD1 H 1 7.067 . . . . . . . A 47 TYR HD1 . 34667 1 476 . 1 . 1 47 47 TYR HD2 H 1 7.067 . . . . . . . A 47 TYR HD2 . 34667 1 477 . 1 . 1 47 47 TYR HE1 H 1 6.758 . . . . . . . A 47 TYR HE1 . 34667 1 478 . 1 . 1 47 47 TYR HE2 H 1 6.758 . . . . . . . A 47 TYR HE2 . 34667 1 479 . 1 . 1 47 47 TYR CB C 13 39.879 . . . . . . . A 47 TYR CB . 34667 1 480 . 1 . 1 47 47 TYR CD1 C 13 58.426 . . . . . . . A 47 TYR CD1 . 34667 1 481 . 1 . 1 47 47 TYR CD2 C 13 58.426 . . . . . . . A 47 TYR CD2 . 34667 1 482 . 1 . 1 47 47 TYR CE1 C 13 118.222 . . . . . . . A 47 TYR CE1 . 34667 1 483 . 1 . 1 47 47 TYR CE2 C 13 118.222 . . . . . . . A 47 TYR CE2 . 34667 1 484 . 1 . 1 47 47 TYR N N 15 126.926 . . . . . . . A 47 TYR N . 34667 1 485 . 1 . 1 48 48 CYS H H 1 7.845 . . . . . . . A 48 CYS H . 34667 1 486 . 1 . 1 48 48 CYS HA H 1 4.824 . . . . . . . A 48 CYS HA . 34667 1 487 . 1 . 1 48 48 CYS HB2 H 1 2.976 . . . . . . . A 48 CYS HB2 . 34667 1 488 . 1 . 1 48 48 CYS HB3 H 1 2.527 . . . . . . . A 48 CYS HB3 . 34667 1 489 . 1 . 1 49 49 TYR H H 1 7.316 . . . . . . . A 49 TYR H . 34667 1 490 . 1 . 1 49 49 TYR HA H 1 4.455 . . . . . . . A 49 TYR HA . 34667 1 491 . 1 . 1 49 49 TYR HB2 H 1 2.580 . . . . . . . A 49 TYR HB2 . 34667 1 492 . 1 . 1 49 49 TYR HB3 H 1 2.971 . . . . . . . A 49 TYR HB3 . 34667 1 493 . 1 . 1 49 49 TYR HD1 H 1 6.864 . . . . . . . A 49 TYR HD1 . 34667 1 494 . 1 . 1 49 49 TYR HD2 H 1 6.864 . . . . . . . A 49 TYR HD2 . 34667 1 495 . 1 . 1 49 49 TYR HE1 H 1 6.746 . . . . . . . A 49 TYR HE1 . 34667 1 496 . 1 . 1 49 49 TYR HE2 H 1 6.746 . . . . . . . A 49 TYR HE2 . 34667 1 497 . 1 . 1 49 49 TYR CB C 13 39.242 . . . . . . . A 49 TYR CB . 34667 1 498 . 1 . 1 49 49 TYR CD1 C 13 132.731 . . . . . . . A 49 TYR CD1 . 34667 1 499 . 1 . 1 49 49 TYR CD2 C 13 132.731 . . . . . . . A 49 TYR CD2 . 34667 1 500 . 1 . 1 49 49 TYR CE1 C 13 118.156 . . . . . . . A 49 TYR CE1 . 34667 1 501 . 1 . 1 49 49 TYR CE2 C 13 118.156 . . . . . . . A 49 TYR CE2 . 34667 1 502 . 1 . 1 50 50 ASP H H 1 7.877 . . . . . . . A 50 ASP H . 34667 1 503 . 1 . 1 50 50 ASP HA H 1 4.368 . . . . . . . A 50 ASP HA . 34667 1 504 . 1 . 1 50 50 ASP HB2 H 1 2.577 . . . . . . . A 50 ASP HB2 . 34667 1 505 . 1 . 1 50 50 ASP HB3 H 1 2.662 . . . . . . . A 50 ASP HB3 . 34667 1 506 . 1 . 1 50 50 ASP CA C 13 55.464 . . . . . . . A 50 ASP CA . 34667 1 507 . 1 . 1 50 50 ASP CB C 13 41.759 . . . . . . . A 50 ASP CB . 34667 1 508 . 1 . 1 50 50 ASP N N 15 125.456 . . . . . . . A 50 ASP N . 34667 1 stop_ save_