data_34453 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34453 _Entry.Title ; Solution structure of MeuNaTxalpha-1 toxin from Mesobuthus Eupeus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-20 _Entry.Accession_date 2019-11-20 _Entry.Last_release_date 2020-07-13 _Entry.Original_release_date 2020-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION 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. Mineev K. S. . . 34453 2 A. Kuzmenkov A. I. . . 34453 3 G. Khusainov G. A. . . 34453 4 A. Arseniev A. S. . . 34453 5 A. Vassilevski A. A. . . 34453 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Sodium channel blocker' . 34453 Toxin . 34453 alpha-toxin . 34453 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34453 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 156 34453 '15N chemical shifts' 65 34453 '1H chemical shifts' 410 34453 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-11-27 . original BMRB . 34453 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6THI 'BMRB Entry Tracking System' 34453 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34453 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of MeuNaTxalpha-1 toxin from Mesobuthus Eupeus ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 K. Mineev K. S. . . 34453 1 2 A. Kuzmenkov A. I. . . 34453 1 3 G. Khusainov G. A. . . 34453 1 4 A. Arseniev A. S. . . 34453 1 5 A. Vassilevski A. A. . . 34453 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34453 _Assembly.ID 1 _Assembly.Name 'Sodium channel neurotoxin MeuNaTxalpha-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34453 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 12 12 SG . 1 . 1 CYS 63 63 SG . . . . . . . . . . . . 34453 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 34453 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 34453 1 4 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 34453 1 5 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 34453 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34453 _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 ; VRDGYIADDKNCAYFCGRNA YCDEECKKKGAESGYCQWAG QYGNACWCYKLPDKVPIKVS GKCN ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7196.148 _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 . VAL . 34453 1 2 . ARG . 34453 1 3 . ASP . 34453 1 4 . GLY . 34453 1 5 . TYR . 34453 1 6 . ILE . 34453 1 7 . ALA . 34453 1 8 . ASP . 34453 1 9 . ASP . 34453 1 10 . LYS . 34453 1 11 . ASN . 34453 1 12 . CYS . 34453 1 13 . ALA . 34453 1 14 . TYR . 34453 1 15 . PHE . 34453 1 16 . CYS . 34453 1 17 . GLY . 34453 1 18 . ARG . 34453 1 19 . ASN . 34453 1 20 . ALA . 34453 1 21 . TYR . 34453 1 22 . CYS . 34453 1 23 . ASP . 34453 1 24 . GLU . 34453 1 25 . GLU . 34453 1 26 . CYS . 34453 1 27 . LYS . 34453 1 28 . LYS . 34453 1 29 . LYS . 34453 1 30 . GLY . 34453 1 31 . ALA . 34453 1 32 . GLU . 34453 1 33 . SER . 34453 1 34 . GLY . 34453 1 35 . TYR . 34453 1 36 . CYS . 34453 1 37 . GLN . 34453 1 38 . TRP . 34453 1 39 . ALA . 34453 1 40 . GLY . 34453 1 41 . GLN . 34453 1 42 . TYR . 34453 1 43 . GLY . 34453 1 44 . ASN . 34453 1 45 . ALA . 34453 1 46 . CYS . 34453 1 47 . TRP . 34453 1 48 . CYS . 34453 1 49 . TYR . 34453 1 50 . LYS . 34453 1 51 . LEU . 34453 1 52 . PRO . 34453 1 53 . ASP . 34453 1 54 . LYS . 34453 1 55 . VAL . 34453 1 56 . PRO . 34453 1 57 . ILE . 34453 1 58 . LYS . 34453 1 59 . VAL . 34453 1 60 . SER . 34453 1 61 . GLY . 34453 1 62 . LYS . 34453 1 63 . CYS . 34453 1 64 . ASN . 34453 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 . VAL 1 1 34453 1 . ARG 2 2 34453 1 . ASP 3 3 34453 1 . GLY 4 4 34453 1 . TYR 5 5 34453 1 . ILE 6 6 34453 1 . ALA 7 7 34453 1 . ASP 8 8 34453 1 . ASP 9 9 34453 1 . LYS 10 10 34453 1 . ASN 11 11 34453 1 . CYS 12 12 34453 1 . ALA 13 13 34453 1 . TYR 14 14 34453 1 . PHE 15 15 34453 1 . CYS 16 16 34453 1 . GLY 17 17 34453 1 . ARG 18 18 34453 1 . ASN 19 19 34453 1 . ALA 20 20 34453 1 . TYR 21 21 34453 1 . CYS 22 22 34453 1 . ASP 23 23 34453 1 . GLU 24 24 34453 1 . GLU 25 25 34453 1 . CYS 26 26 34453 1 . LYS 27 27 34453 1 . LYS 28 28 34453 1 . LYS 29 29 34453 1 . GLY 30 30 34453 1 . ALA 31 31 34453 1 . GLU 32 32 34453 1 . SER 33 33 34453 1 . GLY 34 34 34453 1 . TYR 35 35 34453 1 . CYS 36 36 34453 1 . GLN 37 37 34453 1 . TRP 38 38 34453 1 . ALA 39 39 34453 1 . GLY 40 40 34453 1 . GLN 41 41 34453 1 . TYR 42 42 34453 1 . GLY 43 43 34453 1 . ASN 44 44 34453 1 . ALA 45 45 34453 1 . CYS 46 46 34453 1 . TRP 47 47 34453 1 . CYS 48 48 34453 1 . TYR 49 49 34453 1 . LYS 50 50 34453 1 . LEU 51 51 34453 1 . PRO 52 52 34453 1 . ASP 53 53 34453 1 . LYS 54 54 34453 1 . VAL 55 55 34453 1 . PRO 56 56 34453 1 . ILE 57 57 34453 1 . LYS 58 58 34453 1 . VAL 59 59 34453 1 . SER 60 60 34453 1 . GLY 61 61 34453 1 . LYS 62 62 34453 1 . CYS 63 63 34453 1 . ASN 64 64 34453 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 34453 _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 . 34648 organism . 'Mesobuthus eupeus' 'Lesser Asian scorpion' . . Eukaryota Metazoa Mesobuthus eupeus . . . . . . . . . . . . . 34453 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 34453 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34453 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34453 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM MeuNaTx1, 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 MeuNaTx1 'natural abundance' . . 1 $entity_1 . . 2 . . mM 0.2 . . . 34453 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 34453 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 34453 1 pH 7 0.1 pH 34453 1 pressure 1 . atm 34453 1 temperature 303 . K 34453 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34453 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34453 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34453 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34453 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34453 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34453 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34453 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34453 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34453 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34453 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34453 _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' . 600 . . . 34453 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 34453 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34453 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34453 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34453 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34453 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34453 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 34453 _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 . . . . . 34453 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34453 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34453 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 34453 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 TOCSY' . . . 34453 1 2 '2D 1H-1H NOESY' . . . 34453 1 3 '2D DQF-COSY' . . . 34453 1 4 '2D 1H-15N HSQC' . . . 34453 1 5 '2D 1H-13C HSQC' . . . 34453 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 VAL HA H 1 4.239 0.000 . 1 . . . . A 1 VAL HA . 34453 1 2 . 1 . 1 1 1 VAL HB H 1 1.735 0.000 . 1 . . . . A 1 VAL HB . 34453 1 3 . 1 . 1 1 1 VAL HG11 H 1 0.927 0.000 . 2 . . . . A 1 VAL HG11 . 34453 1 4 . 1 . 1 1 1 VAL HG12 H 1 0.927 0.000 . 2 . . . . A 1 VAL HG12 . 34453 1 5 . 1 . 1 1 1 VAL HG13 H 1 0.927 0.000 . 2 . . . . A 1 VAL HG13 . 34453 1 6 . 1 . 1 1 1 VAL HG21 H 1 0.846 0.000 . 2 . . . . A 1 VAL HG21 . 34453 1 7 . 1 . 1 1 1 VAL HG22 H 1 0.846 0.000 . 2 . . . . A 1 VAL HG22 . 34453 1 8 . 1 . 1 1 1 VAL HG23 H 1 0.846 0.000 . 2 . . . . A 1 VAL HG23 . 34453 1 9 . 1 . 1 1 1 VAL CB C 13 32.900 0.000 . 1 . . . . A 1 VAL CB . 34453 1 10 . 1 . 1 1 1 VAL CG1 C 13 21.077 0.000 . 1 . . . . A 1 VAL CG1 . 34453 1 11 . 1 . 1 1 1 VAL CG2 C 13 17.254 0.000 . 1 . . . . A 1 VAL CG2 . 34453 1 12 . 1 . 1 2 2 ARG H H 1 8.907 0.000 . 1 . . . . A 2 ARG H . 34453 1 13 . 1 . 1 2 2 ARG HA H 1 4.759 0.000 . 1 . . . . A 2 ARG HA . 34453 1 14 . 1 . 1 2 2 ARG HB2 H 1 1.915 0.000 . 2 . . . . A 2 ARG HB2 . 34453 1 15 . 1 . 1 2 2 ARG HB3 H 1 1.833 0.000 . 2 . . . . A 2 ARG HB3 . 34453 1 16 . 1 . 1 2 2 ARG HG2 H 1 1.463 0.000 . 2 . . . . A 2 ARG HG2 . 34453 1 17 . 1 . 1 2 2 ARG HG3 H 1 1.395 0.000 . 2 . . . . A 2 ARG HG3 . 34453 1 18 . 1 . 1 2 2 ARG HD2 H 1 3.001 0.000 . 2 . . . . A 2 ARG HD2 . 34453 1 19 . 1 . 1 2 2 ARG HD3 H 1 3.093 0.000 . 2 . . . . A 2 ARG HD3 . 34453 1 20 . 1 . 1 2 2 ARG HE H 1 8.067 0.000 . 1 . . . . A 2 ARG HE . 34453 1 21 . 1 . 1 2 2 ARG CB C 13 32.658 0.000 . 1 . . . . A 2 ARG CB . 34453 1 22 . 1 . 1 2 2 ARG CG C 13 25.079 0.000 . 1 . . . . A 2 ARG CG . 34453 1 23 . 1 . 1 2 2 ARG CD C 13 41.946 0.000 . 1 . . . . A 2 ARG CD . 34453 1 24 . 1 . 1 2 2 ARG N N 15 118.648 0.000 . 1 . . . . A 2 ARG N . 34453 1 25 . 1 . 1 2 2 ARG NE N 15 119.032 0.000 . 1 . . . . A 2 ARG NE . 34453 1 26 . 1 . 1 3 3 ASP H H 1 8.182 0.000 . 1 . . . . A 3 ASP H . 34453 1 27 . 1 . 1 3 3 ASP HA H 1 5.155 0.000 . 1 . . . . A 3 ASP HA . 34453 1 28 . 1 . 1 3 3 ASP HB2 H 1 2.641 0.000 . 2 . . . . A 3 ASP HB2 . 34453 1 29 . 1 . 1 3 3 ASP HB3 H 1 2.757 0.000 . 2 . . . . A 3 ASP HB3 . 34453 1 30 . 1 . 1 3 3 ASP CA C 13 51.269 0.000 . 1 . . . . A 3 ASP CA . 34453 1 31 . 1 . 1 3 3 ASP CB C 13 42.714 0.000 . 1 . . . . A 3 ASP CB . 34453 1 32 . 1 . 1 3 3 ASP N N 15 120.337 0.000 . 1 . . . . A 3 ASP N . 34453 1 33 . 1 . 1 4 4 GLY H H 1 7.284 0.000 . 1 . . . . A 4 GLY H . 34453 1 34 . 1 . 1 4 4 GLY HA2 H 1 1.731 0.000 . 2 . . . . A 4 GLY HA2 . 34453 1 35 . 1 . 1 4 4 GLY HA3 H 1 3.433 0.000 . 2 . . . . A 4 GLY HA3 . 34453 1 36 . 1 . 1 4 4 GLY CA C 13 44.229 0.000 . 1 . . . . A 4 GLY CA . 34453 1 37 . 1 . 1 4 4 GLY N N 15 105.847 0.000 . 1 . . . . A 4 GLY N . 34453 1 38 . 1 . 1 5 5 TYR H H 1 8.140 0.000 . 1 . . . . A 5 TYR H . 34453 1 39 . 1 . 1 5 5 TYR HA H 1 5.183 0.000 . 1 . . . . A 5 TYR HA . 34453 1 40 . 1 . 1 5 5 TYR HB2 H 1 2.916 0.000 . 2 . . . . A 5 TYR HB2 . 34453 1 41 . 1 . 1 5 5 TYR HB3 H 1 3.036 0.000 . 2 . . . . A 5 TYR HB3 . 34453 1 42 . 1 . 1 5 5 TYR HD1 H 1 7.476 0.000 . 1 . . . . A 5 TYR HD1 . 34453 1 43 . 1 . 1 5 5 TYR HD2 H 1 7.476 0.000 . 1 . . . . A 5 TYR HD2 . 34453 1 44 . 1 . 1 5 5 TYR HE1 H 1 7.070 0.000 . 1 . . . . A 5 TYR HE1 . 34453 1 45 . 1 . 1 5 5 TYR HE2 H 1 7.070 0.000 . 1 . . . . A 5 TYR HE2 . 34453 1 46 . 1 . 1 5 5 TYR CA C 13 56.816 0.000 . 1 . . . . A 5 TYR CA . 34453 1 47 . 1 . 1 5 5 TYR CB C 13 37.311 0.000 . 1 . . . . A 5 TYR CB . 34453 1 48 . 1 . 1 5 5 TYR CD1 C 13 134.009 0.000 . 1 . . . . A 5 TYR CD1 . 34453 1 49 . 1 . 1 5 5 TYR CE1 C 13 118.308 0.000 . 1 . . . . A 5 TYR CE1 . 34453 1 50 . 1 . 1 5 5 TYR N N 15 118.112 0.000 . 1 . . . . A 5 TYR N . 34453 1 51 . 1 . 1 6 6 ILE H H 1 6.455 0.000 . 1 . . . . A 6 ILE H . 34453 1 52 . 1 . 1 6 6 ILE HA H 1 4.055 0.000 . 1 . . . . A 6 ILE HA . 34453 1 53 . 1 . 1 6 6 ILE HB H 1 1.652 0.000 . 1 . . . . A 6 ILE HB . 34453 1 54 . 1 . 1 6 6 ILE HG12 H 1 0.855 0.000 . 2 . . . . A 6 ILE HG12 . 34453 1 55 . 1 . 1 6 6 ILE HG13 H 1 1.379 0.000 . 2 . . . . A 6 ILE HG13 . 34453 1 56 . 1 . 1 6 6 ILE HG21 H 1 0.571 0.000 . 1 . . . . A 6 ILE HG21 . 34453 1 57 . 1 . 1 6 6 ILE HG22 H 1 0.571 0.000 . 1 . . . . A 6 ILE HG22 . 34453 1 58 . 1 . 1 6 6 ILE HG23 H 1 0.571 0.000 . 1 . . . . A 6 ILE HG23 . 34453 1 59 . 1 . 1 6 6 ILE HD11 H 1 0.192 0.000 . 1 . . . . A 6 ILE HD11 . 34453 1 60 . 1 . 1 6 6 ILE HD12 H 1 0.192 0.000 . 1 . . . . A 6 ILE HD12 . 34453 1 61 . 1 . 1 6 6 ILE HD13 H 1 0.192 0.000 . 1 . . . . A 6 ILE HD13 . 34453 1 62 . 1 . 1 6 6 ILE CB C 13 38.636 0.000 . 1 . . . . A 6 ILE CB . 34453 1 63 . 1 . 1 6 6 ILE CG1 C 13 26.192 0.000 . 1 . . . . A 6 ILE CG1 . 34453 1 64 . 1 . 1 6 6 ILE CG2 C 13 18.212 0.000 . 1 . . . . A 6 ILE CG2 . 34453 1 65 . 1 . 1 6 6 ILE CD1 C 13 12.918 0.000 . 1 . . . . A 6 ILE CD1 . 34453 1 66 . 1 . 1 6 6 ILE N N 15 119.141 0.000 . 1 . . . . A 6 ILE N . 34453 1 67 . 1 . 1 7 7 ALA H H 1 7.677 0.000 . 1 . . . . A 7 ALA H . 34453 1 68 . 1 . 1 7 7 ALA HA H 1 5.161 0.000 . 1 . . . . A 7 ALA HA . 34453 1 69 . 1 . 1 7 7 ALA HB1 H 1 0.981 0.000 . 1 . . . . A 7 ALA HB1 . 34453 1 70 . 1 . 1 7 7 ALA HB2 H 1 0.981 0.000 . 1 . . . . A 7 ALA HB2 . 34453 1 71 . 1 . 1 7 7 ALA HB3 H 1 0.981 0.000 . 1 . . . . A 7 ALA HB3 . 34453 1 72 . 1 . 1 7 7 ALA CA C 13 49.108 0.000 . 1 . . . . A 7 ALA CA . 34453 1 73 . 1 . 1 7 7 ALA CB C 13 21.975 0.000 . 1 . . . . A 7 ALA CB . 34453 1 74 . 1 . 1 7 7 ALA N N 15 123.523 0.000 . 1 . . . . A 7 ALA N . 34453 1 75 . 1 . 1 8 8 ASP H H 1 8.452 0.000 . 1 . . . . A 8 ASP H . 34453 1 76 . 1 . 1 8 8 ASP HA H 1 4.803 0.000 . 1 . . . . A 8 ASP HA . 34453 1 77 . 1 . 1 8 8 ASP HB2 H 1 3.163 0.000 . 2 . . . . A 8 ASP HB2 . 34453 1 78 . 1 . 1 8 8 ASP HB3 H 1 2.372 0.000 . 2 . . . . A 8 ASP HB3 . 34453 1 79 . 1 . 1 8 8 ASP CB C 13 40.672 0.000 . 1 . . . . A 8 ASP CB . 34453 1 80 . 1 . 1 8 8 ASP N N 15 120.074 0.000 . 1 . . . . A 8 ASP N . 34453 1 81 . 1 . 1 9 9 ASP H H 1 8.289 0.000 . 1 . . . . A 9 ASP H . 34453 1 82 . 1 . 1 9 9 ASP HA H 1 4.418 0.000 . 1 . . . . A 9 ASP HA . 34453 1 83 . 1 . 1 9 9 ASP HB2 H 1 2.754 0.000 . 2 . . . . A 9 ASP HB2 . 34453 1 84 . 1 . 1 9 9 ASP HB3 H 1 2.754 0.000 . 2 . . . . A 9 ASP HB3 . 34453 1 85 . 1 . 1 9 9 ASP CB C 13 39.659 0.000 . 1 . . . . A 9 ASP CB . 34453 1 86 . 1 . 1 9 9 ASP N N 15 115.522 0.000 . 1 . . . . A 9 ASP N . 34453 1 87 . 1 . 1 10 10 LYS H H 1 8.306 0.000 . 1 . . . . A 10 LYS H . 34453 1 88 . 1 . 1 10 10 LYS HA H 1 4.501 0.000 . 1 . . . . A 10 LYS HA . 34453 1 89 . 1 . 1 10 10 LYS HB2 H 1 1.868 0.000 . 2 . . . . A 10 LYS HB2 . 34453 1 90 . 1 . 1 10 10 LYS HB3 H 1 1.990 0.000 . 2 . . . . A 10 LYS HB3 . 34453 1 91 . 1 . 1 10 10 LYS HG2 H 1 1.390 0.000 . 2 . . . . A 10 LYS HG2 . 34453 1 92 . 1 . 1 10 10 LYS HG3 H 1 1.319 0.000 . 2 . . . . A 10 LYS HG3 . 34453 1 93 . 1 . 1 10 10 LYS HD2 H 1 1.639 0.000 . 2 . . . . A 10 LYS HD2 . 34453 1 94 . 1 . 1 10 10 LYS HD3 H 1 1.639 0.000 . 2 . . . . A 10 LYS HD3 . 34453 1 95 . 1 . 1 10 10 LYS HE2 H 1 2.978 0.000 . 2 . . . . A 10 LYS HE2 . 34453 1 96 . 1 . 1 10 10 LYS HE3 H 1 2.978 0.000 . 2 . . . . A 10 LYS HE3 . 34453 1 97 . 1 . 1 10 10 LYS CB C 13 32.142 0.000 . 1 . . . . A 10 LYS CB . 34453 1 98 . 1 . 1 10 10 LYS CG C 13 24.345 0.000 . 1 . . . . A 10 LYS CG . 34453 1 99 . 1 . 1 10 10 LYS CD C 13 28.486 0.000 . 1 . . . . A 10 LYS CD . 34453 1 100 . 1 . 1 10 10 LYS CE C 13 41.908 0.000 . 1 . . . . A 10 LYS CE . 34453 1 101 . 1 . 1 10 10 LYS N N 15 120.445 0.000 . 1 . . . . A 10 LYS N . 34453 1 102 . 1 . 1 11 11 ASN H H 1 8.150 0.000 . 1 . . . . A 11 ASN H . 34453 1 103 . 1 . 1 11 11 ASN HA H 1 4.179 0.000 . 1 . . . . A 11 ASN HA . 34453 1 104 . 1 . 1 11 11 ASN HB2 H 1 2.491 0.000 . 2 . . . . A 11 ASN HB2 . 34453 1 105 . 1 . 1 11 11 ASN HB3 H 1 3.584 0.000 . 2 . . . . A 11 ASN HB3 . 34453 1 106 . 1 . 1 11 11 ASN HD21 H 1 7.330 0.000 . 2 . . . . A 11 ASN HD21 . 34453 1 107 . 1 . 1 11 11 ASN HD22 H 1 6.883 0.000 . 2 . . . . A 11 ASN HD22 . 34453 1 108 . 1 . 1 11 11 ASN CB C 13 37.877 0.000 . 1 . . . . A 11 ASN CB . 34453 1 109 . 1 . 1 11 11 ASN N N 15 114.096 0.000 . 1 . . . . A 11 ASN N . 34453 1 110 . 1 . 1 11 11 ASN ND2 N 15 111.310 0.000 . 1 . . . . A 11 ASN ND2 . 34453 1 111 . 1 . 1 12 12 CYS H H 1 8.655 0.000 . 1 . . . . A 12 CYS H . 34453 1 112 . 1 . 1 12 12 CYS HA H 1 4.776 0.000 . 1 . . . . A 12 CYS HA . 34453 1 113 . 1 . 1 12 12 CYS HB2 H 1 3.475 0.000 . 2 . . . . A 12 CYS HB2 . 34453 1 114 . 1 . 1 12 12 CYS HB3 H 1 3.080 0.000 . 2 . . . . A 12 CYS HB3 . 34453 1 115 . 1 . 1 12 12 CYS CB C 13 43.821 0.000 . 1 . . . . A 12 CYS CB . 34453 1 116 . 1 . 1 12 12 CYS N N 15 118.740 0.000 . 1 . . . . A 12 CYS N . 34453 1 117 . 1 . 1 13 13 ALA H H 1 7.951 0.000 . 1 . . . . A 13 ALA H . 34453 1 118 . 1 . 1 13 13 ALA HA H 1 4.567 0.000 . 1 . . . . A 13 ALA HA . 34453 1 119 . 1 . 1 13 13 ALA HB1 H 1 1.032 0.000 . 1 . . . . A 13 ALA HB1 . 34453 1 120 . 1 . 1 13 13 ALA HB2 H 1 1.032 0.000 . 1 . . . . A 13 ALA HB2 . 34453 1 121 . 1 . 1 13 13 ALA HB3 H 1 1.032 0.000 . 1 . . . . A 13 ALA HB3 . 34453 1 122 . 1 . 1 13 13 ALA CA C 13 50.936 0.000 . 1 . . . . A 13 ALA CA . 34453 1 123 . 1 . 1 13 13 ALA CB C 13 17.880 0.000 . 1 . . . . A 13 ALA CB . 34453 1 124 . 1 . 1 13 13 ALA N N 15 123.771 0.000 . 1 . . . . A 13 ALA N . 34453 1 125 . 1 . 1 14 14 TYR H H 1 8.958 0.000 . 1 . . . . A 14 TYR H . 34453 1 126 . 1 . 1 14 14 TYR HA H 1 4.480 0.000 . 1 . . . . A 14 TYR HA . 34453 1 127 . 1 . 1 14 14 TYR HB2 H 1 3.023 0.000 . 2 . . . . A 14 TYR HB2 . 34453 1 128 . 1 . 1 14 14 TYR HB3 H 1 2.826 0.000 . 2 . . . . A 14 TYR HB3 . 34453 1 129 . 1 . 1 14 14 TYR HD1 H 1 7.057 0.000 . 1 . . . . A 14 TYR HD1 . 34453 1 130 . 1 . 1 14 14 TYR HD2 H 1 7.057 0.000 . 1 . . . . A 14 TYR HD2 . 34453 1 131 . 1 . 1 14 14 TYR HE1 H 1 6.583 0.000 . 1 . . . . A 14 TYR HE1 . 34453 1 132 . 1 . 1 14 14 TYR HE2 H 1 6.583 0.000 . 1 . . . . A 14 TYR HE2 . 34453 1 133 . 1 . 1 14 14 TYR CB C 13 37.204 0.000 . 1 . . . . A 14 TYR CB . 34453 1 134 . 1 . 1 14 14 TYR CD1 C 13 131.901 0.000 . 1 . . . . A 14 TYR CD1 . 34453 1 135 . 1 . 1 14 14 TYR CE1 C 13 117.703 0.000 . 1 . . . . A 14 TYR CE1 . 34453 1 136 . 1 . 1 14 14 TYR N N 15 122.572 0.000 . 1 . . . . A 14 TYR N . 34453 1 137 . 1 . 1 15 15 PHE H H 1 7.718 0.000 . 1 . . . . A 15 PHE H . 34453 1 138 . 1 . 1 15 15 PHE HA H 1 5.087 0.000 . 1 . . . . A 15 PHE HA . 34453 1 139 . 1 . 1 15 15 PHE HB2 H 1 3.052 0.000 . 2 . . . . A 15 PHE HB2 . 34453 1 140 . 1 . 1 15 15 PHE HB3 H 1 3.107 0.000 . 2 . . . . A 15 PHE HB3 . 34453 1 141 . 1 . 1 15 15 PHE HD1 H 1 7.326 0.000 . 1 . . . . A 15 PHE HD1 . 34453 1 142 . 1 . 1 15 15 PHE HD2 H 1 7.326 0.000 . 1 . . . . A 15 PHE HD2 . 34453 1 143 . 1 . 1 15 15 PHE HE1 H 1 7.366 0.000 . 1 . . . . A 15 PHE HE1 . 34453 1 144 . 1 . 1 15 15 PHE HE2 H 1 7.366 0.000 . 1 . . . . A 15 PHE HE2 . 34453 1 145 . 1 . 1 15 15 PHE HZ H 1 7.283 0.000 . 1 . . . . A 15 PHE HZ . 34453 1 146 . 1 . 1 15 15 PHE CA C 13 57.967 0.000 . 1 . . . . A 15 PHE CA . 34453 1 147 . 1 . 1 15 15 PHE CB C 13 38.562 0.000 . 1 . . . . A 15 PHE CB . 34453 1 148 . 1 . 1 15 15 PHE CD1 C 13 131.381 0.000 . 1 . . . . A 15 PHE CD1 . 34453 1 149 . 1 . 1 15 15 PHE CE1 C 13 131.078 0.000 . 1 . . . . A 15 PHE CE1 . 34453 1 150 . 1 . 1 15 15 PHE CZ C 13 129.519 0.000 . 1 . . . . A 15 PHE CZ . 34453 1 151 . 1 . 1 15 15 PHE N N 15 124.237 0.000 . 1 . . . . A 15 PHE N . 34453 1 152 . 1 . 1 16 16 CYS H H 1 7.484 0.000 . 1 . . . . A 16 CYS H . 34453 1 153 . 1 . 1 16 16 CYS HA H 1 4.810 0.000 . 1 . . . . A 16 CYS HA . 34453 1 154 . 1 . 1 16 16 CYS HB2 H 1 3.246 0.000 . 2 . . . . A 16 CYS HB2 . 34453 1 155 . 1 . 1 16 16 CYS HB3 H 1 3.119 0.000 . 2 . . . . A 16 CYS HB3 . 34453 1 156 . 1 . 1 16 16 CYS CB C 13 47.904 0.000 . 1 . . . . A 16 CYS CB . 34453 1 157 . 1 . 1 16 16 CYS N N 15 116.970 0.000 . 1 . . . . A 16 CYS N . 34453 1 158 . 1 . 1 17 17 GLY H H 1 8.755 0.000 . 1 . . . . A 17 GLY H . 34453 1 159 . 1 . 1 17 17 GLY HA2 H 1 4.428 0.000 . 2 . . . . A 17 GLY HA2 . 34453 1 160 . 1 . 1 17 17 GLY HA3 H 1 3.731 0.000 . 2 . . . . A 17 GLY HA3 . 34453 1 161 . 1 . 1 17 17 GLY CA C 13 44.452 0.000 . 1 . . . . A 17 GLY CA . 34453 1 162 . 1 . 1 18 18 ARG H H 1 7.477 0.000 . 1 . . . . A 18 ARG H . 34453 1 163 . 1 . 1 18 18 ARG HA H 1 4.989 0.000 . 1 . . . . A 18 ARG HA . 34453 1 164 . 1 . 1 18 18 ARG HB2 H 1 2.155 0.000 . 2 . . . . A 18 ARG HB2 . 34453 1 165 . 1 . 1 18 18 ARG HB3 H 1 1.995 0.000 . 2 . . . . A 18 ARG HB3 . 34453 1 166 . 1 . 1 18 18 ARG HG2 H 1 1.840 0.000 . 2 . . . . A 18 ARG HG2 . 34453 1 167 . 1 . 1 18 18 ARG HG3 H 1 1.741 0.000 . 2 . . . . A 18 ARG HG3 . 34453 1 168 . 1 . 1 18 18 ARG HD2 H 1 3.372 0.000 . 2 . . . . A 18 ARG HD2 . 34453 1 169 . 1 . 1 18 18 ARG HD3 H 1 3.372 0.000 . 2 . . . . A 18 ARG HD3 . 34453 1 170 . 1 . 1 18 18 ARG HE H 1 7.335 0.000 . 1 . . . . A 18 ARG HE . 34453 1 171 . 1 . 1 18 18 ARG CA C 13 54.430 0.000 . 1 . . . . A 18 ARG CA . 34453 1 172 . 1 . 1 18 18 ARG CB C 13 33.313 0.000 . 1 . . . . A 18 ARG CB . 34453 1 173 . 1 . 1 18 18 ARG CG C 13 27.277 0.000 . 1 . . . . A 18 ARG CG . 34453 1 174 . 1 . 1 18 18 ARG CD C 13 43.109 0.000 . 1 . . . . A 18 ARG CD . 34453 1 175 . 1 . 1 18 18 ARG N N 15 117.532 0.000 . 1 . . . . A 18 ARG N . 34453 1 176 . 1 . 1 19 19 ASN H H 1 9.454 0.000 . 1 . . . . A 19 ASN H . 34453 1 177 . 1 . 1 19 19 ASN HA H 1 4.525 0.000 . 1 . . . . A 19 ASN HA . 34453 1 178 . 1 . 1 19 19 ASN HB2 H 1 3.355 0.000 . 2 . . . . A 19 ASN HB2 . 34453 1 179 . 1 . 1 19 19 ASN HB3 H 1 3.054 0.000 . 2 . . . . A 19 ASN HB3 . 34453 1 180 . 1 . 1 19 19 ASN HD21 H 1 7.931 0.000 . 2 . . . . A 19 ASN HD21 . 34453 1 181 . 1 . 1 19 19 ASN HD22 H 1 7.244 0.000 . 2 . . . . A 19 ASN HD22 . 34453 1 182 . 1 . 1 19 19 ASN CB C 13 37.822 0.000 . 1 . . . . A 19 ASN CB . 34453 1 183 . 1 . 1 19 19 ASN ND2 N 15 112.970 0.000 . 1 . . . . A 19 ASN ND2 . 34453 1 184 . 1 . 1 20 20 ALA H H 1 9.145 0.000 . 1 . . . . A 20 ALA H . 34453 1 185 . 1 . 1 20 20 ALA HA H 1 4.289 0.000 . 1 . . . . A 20 ALA HA . 34453 1 186 . 1 . 1 20 20 ALA HB1 H 1 1.577 0.000 . 1 . . . . A 20 ALA HB1 . 34453 1 187 . 1 . 1 20 20 ALA HB2 H 1 1.577 0.000 . 1 . . . . A 20 ALA HB2 . 34453 1 188 . 1 . 1 20 20 ALA HB3 H 1 1.577 0.000 . 1 . . . . A 20 ALA HB3 . 34453 1 189 . 1 . 1 20 20 ALA CB C 13 18.134 0.000 . 1 . . . . A 20 ALA CB . 34453 1 190 . 1 . 1 20 20 ALA N N 15 121.748 0.000 . 1 . . . . A 20 ALA N . 34453 1 191 . 1 . 1 21 21 TYR H H 1 6.670 0.000 . 1 . . . . A 21 TYR H . 34453 1 192 . 1 . 1 21 21 TYR HA H 1 4.503 0.000 . 1 . . . . A 21 TYR HA . 34453 1 193 . 1 . 1 21 21 TYR HB2 H 1 3.412 0.000 . 2 . . . . A 21 TYR HB2 . 34453 1 194 . 1 . 1 21 21 TYR HB3 H 1 3.129 0.000 . 2 . . . . A 21 TYR HB3 . 34453 1 195 . 1 . 1 21 21 TYR HD1 H 1 7.201 0.000 . 1 . . . . A 21 TYR HD1 . 34453 1 196 . 1 . 1 21 21 TYR HD2 H 1 7.201 0.000 . 1 . . . . A 21 TYR HD2 . 34453 1 197 . 1 . 1 21 21 TYR HE1 H 1 6.910 0.000 . 1 . . . . A 21 TYR HE1 . 34453 1 198 . 1 . 1 21 21 TYR HE2 H 1 6.910 0.000 . 1 . . . . A 21 TYR HE2 . 34453 1 199 . 1 . 1 21 21 TYR CB C 13 38.680 0.000 . 1 . . . . A 21 TYR CB . 34453 1 200 . 1 . 1 21 21 TYR CD1 C 13 133.122 0.000 . 1 . . . . A 21 TYR CD1 . 34453 1 201 . 1 . 1 21 21 TYR CE1 C 13 118.687 0.000 . 1 . . . . A 21 TYR CE1 . 34453 1 202 . 1 . 1 21 21 TYR N N 15 116.238 0.000 . 1 . . . . A 21 TYR N . 34453 1 203 . 1 . 1 22 22 CYS H H 1 6.878 0.000 . 1 . . . . A 22 CYS H . 34453 1 204 . 1 . 1 22 22 CYS HA H 1 4.185 0.000 . 1 . . . . A 22 CYS HA . 34453 1 205 . 1 . 1 22 22 CYS HB2 H 1 2.489 0.000 . 2 . . . . A 22 CYS HB2 . 34453 1 206 . 1 . 1 22 22 CYS HB3 H 1 2.664 0.000 . 2 . . . . A 22 CYS HB3 . 34453 1 207 . 1 . 1 22 22 CYS CA C 13 58.667 0.000 . 1 . . . . A 22 CYS CA . 34453 1 208 . 1 . 1 22 22 CYS CB C 13 33.226 0.000 . 1 . . . . A 22 CYS CB . 34453 1 209 . 1 . 1 22 22 CYS N N 15 115.972 0.000 . 1 . . . . A 22 CYS N . 34453 1 210 . 1 . 1 23 23 ASP H H 1 8.633 0.000 . 1 . . . . A 23 ASP H . 34453 1 211 . 1 . 1 23 23 ASP HA H 1 4.096 0.000 . 1 . . . . A 23 ASP HA . 34453 1 212 . 1 . 1 23 23 ASP HB2 H 1 2.918 0.000 . 2 . . . . A 23 ASP HB2 . 34453 1 213 . 1 . 1 23 23 ASP HB3 H 1 2.733 0.000 . 2 . . . . A 23 ASP HB3 . 34453 1 214 . 1 . 1 23 23 ASP CB C 13 41.784 0.000 . 1 . . . . A 23 ASP CB . 34453 1 215 . 1 . 1 23 23 ASP N N 15 123.416 0.000 . 1 . . . . A 23 ASP N . 34453 1 216 . 1 . 1 24 24 GLU H H 1 7.727 0.000 . 1 . . . . A 24 GLU H . 34453 1 217 . 1 . 1 24 24 GLU HA H 1 3.945 0.000 . 1 . . . . A 24 GLU HA . 34453 1 218 . 1 . 1 24 24 GLU HB2 H 1 2.240 0.000 . 2 . . . . A 24 GLU HB2 . 34453 1 219 . 1 . 1 24 24 GLU HB3 H 1 2.074 0.000 . 2 . . . . A 24 GLU HB3 . 34453 1 220 . 1 . 1 24 24 GLU HG2 H 1 2.429 0.000 . 2 . . . . A 24 GLU HG2 . 34453 1 221 . 1 . 1 24 24 GLU HG3 H 1 2.243 0.000 . 2 . . . . A 24 GLU HG3 . 34453 1 222 . 1 . 1 24 24 GLU CA C 13 58.728 0.000 . 1 . . . . A 24 GLU CA . 34453 1 223 . 1 . 1 24 24 GLU CB C 13 29.158 0.000 . 1 . . . . A 24 GLU CB . 34453 1 224 . 1 . 1 24 24 GLU CG C 13 35.913 0.000 . 1 . . . . A 24 GLU CG . 34453 1 225 . 1 . 1 24 24 GLU N N 15 116.309 0.000 . 1 . . . . A 24 GLU N . 34453 1 226 . 1 . 1 25 25 GLU H H 1 8.280 0.000 . 1 . . . . A 25 GLU H . 34453 1 227 . 1 . 1 25 25 GLU HA H 1 3.806 0.000 . 1 . . . . A 25 GLU HA . 34453 1 228 . 1 . 1 25 25 GLU HB2 H 1 1.431 0.000 . 2 . . . . A 25 GLU HB2 . 34453 1 229 . 1 . 1 25 25 GLU HB3 H 1 1.694 0.000 . 2 . . . . A 25 GLU HB3 . 34453 1 230 . 1 . 1 25 25 GLU HG2 H 1 1.669 0.000 . 2 . . . . A 25 GLU HG2 . 34453 1 231 . 1 . 1 25 25 GLU HG3 H 1 1.824 0.000 . 2 . . . . A 25 GLU HG3 . 34453 1 232 . 1 . 1 25 25 GLU CA C 13 58.740 0.000 . 1 . . . . A 25 GLU CA . 34453 1 233 . 1 . 1 25 25 GLU CB C 13 28.400 0.000 . 1 . . . . A 25 GLU CB . 34453 1 234 . 1 . 1 25 25 GLU CG C 13 35.285 0.000 . 1 . . . . A 25 GLU CG . 34453 1 235 . 1 . 1 25 25 GLU N N 15 118.589 0.000 . 1 . . . . A 25 GLU N . 34453 1 236 . 1 . 1 26 26 CYS H H 1 8.735 0.000 . 1 . . . . A 26 CYS H . 34453 1 237 . 1 . 1 26 26 CYS HA H 1 4.028 0.000 . 1 . . . . A 26 CYS HA . 34453 1 238 . 1 . 1 26 26 CYS HB2 H 1 2.790 0.000 . 2 . . . . A 26 CYS HB2 . 34453 1 239 . 1 . 1 26 26 CYS HB3 H 1 2.540 0.000 . 2 . . . . A 26 CYS HB3 . 34453 1 240 . 1 . 1 26 26 CYS CA C 13 57.763 0.000 . 1 . . . . A 26 CYS CA . 34453 1 241 . 1 . 1 26 26 CYS CB C 13 35.620 0.000 . 1 . . . . A 26 CYS CB . 34453 1 242 . 1 . 1 26 26 CYS N N 15 116.504 0.000 . 1 . . . . A 26 CYS N . 34453 1 243 . 1 . 1 27 27 LYS H H 1 8.242 0.000 . 1 . . . . A 27 LYS H . 34453 1 244 . 1 . 1 27 27 LYS HA H 1 4.234 0.000 . 1 . . . . A 27 LYS HA . 34453 1 245 . 1 . 1 27 27 LYS HB2 H 1 1.815 0.000 . 2 . . . . A 27 LYS HB2 . 34453 1 246 . 1 . 1 27 27 LYS HB3 H 1 1.815 0.000 . 2 . . . . A 27 LYS HB3 . 34453 1 247 . 1 . 1 27 27 LYS HG2 H 1 1.557 0.000 . 2 . . . . A 27 LYS HG2 . 34453 1 248 . 1 . 1 27 27 LYS HG3 H 1 1.427 0.000 . 2 . . . . A 27 LYS HG3 . 34453 1 249 . 1 . 1 27 27 LYS HD2 H 1 1.686 0.000 . 2 . . . . A 27 LYS HD2 . 34453 1 250 . 1 . 1 27 27 LYS HD3 H 1 1.686 0.000 . 2 . . . . A 27 LYS HD3 . 34453 1 251 . 1 . 1 27 27 LYS HE2 H 1 3.106 0.000 . 2 . . . . A 27 LYS HE2 . 34453 1 252 . 1 . 1 27 27 LYS HE3 H 1 3.046 0.000 . 2 . . . . A 27 LYS HE3 . 34453 1 253 . 1 . 1 27 27 LYS CB C 13 32.333 0.000 . 1 . . . . A 27 LYS CB . 34453 1 254 . 1 . 1 27 27 LYS CG C 13 25.135 0.000 . 1 . . . . A 27 LYS CG . 34453 1 255 . 1 . 1 27 27 LYS CD C 13 29.358 0.000 . 1 . . . . A 27 LYS CD . 34453 1 256 . 1 . 1 27 27 LYS CE C 13 41.967 0.000 . 1 . . . . A 27 LYS CE . 34453 1 257 . 1 . 1 27 27 LYS N N 15 122.125 0.000 . 1 . . . . A 27 LYS N . 34453 1 258 . 1 . 1 28 28 LYS H H 1 8.195 0.000 . 1 . . . . A 28 LYS H . 34453 1 259 . 1 . 1 28 28 LYS HA H 1 4.056 0.000 . 1 . . . . A 28 LYS HA . 34453 1 260 . 1 . 1 28 28 LYS HB2 H 1 1.962 0.000 . 2 . . . . A 28 LYS HB2 . 34453 1 261 . 1 . 1 28 28 LYS HB3 H 1 1.916 0.000 . 2 . . . . A 28 LYS HB3 . 34453 1 262 . 1 . 1 28 28 LYS HG2 H 1 1.693 0.000 . 2 . . . . A 28 LYS HG2 . 34453 1 263 . 1 . 1 28 28 LYS HG3 H 1 1.505 0.000 . 2 . . . . A 28 LYS HG3 . 34453 1 264 . 1 . 1 28 28 LYS HD2 H 1 1.516 0.000 . 2 . . . . A 28 LYS HD2 . 34453 1 265 . 1 . 1 28 28 LYS HD3 H 1 1.516 0.000 . 2 . . . . A 28 LYS HD3 . 34453 1 266 . 1 . 1 28 28 LYS HE2 H 1 2.903 0.000 . 2 . . . . A 28 LYS HE2 . 34453 1 267 . 1 . 1 28 28 LYS HE3 H 1 2.903 0.000 . 2 . . . . A 28 LYS HE3 . 34453 1 268 . 1 . 1 28 28 LYS CB C 13 31.881 0.000 . 1 . . . . A 28 LYS CB . 34453 1 269 . 1 . 1 28 28 LYS CG C 13 25.576 0.000 . 1 . . . . A 28 LYS CG . 34453 1 270 . 1 . 1 28 28 LYS CD C 13 28.395 0.000 . 1 . . . . A 28 LYS CD . 34453 1 271 . 1 . 1 28 28 LYS CE C 13 41.711 0.000 . 1 . . . . A 28 LYS CE . 34453 1 272 . 1 . 1 28 28 LYS N N 15 123.404 0.000 . 1 . . . . A 28 LYS N . 34453 1 273 . 1 . 1 29 29 LYS H H 1 7.063 0.000 . 1 . . . . A 29 LYS H . 34453 1 274 . 1 . 1 29 29 LYS HA H 1 4.331 0.000 . 1 . . . . A 29 LYS HA . 34453 1 275 . 1 . 1 29 29 LYS HB2 H 1 1.774 0.000 . 2 . . . . A 29 LYS HB2 . 34453 1 276 . 1 . 1 29 29 LYS HB3 H 1 2.133 0.000 . 2 . . . . A 29 LYS HB3 . 34453 1 277 . 1 . 1 29 29 LYS HG3 H 1 1.452 0.000 . 2 . . . . A 29 LYS HG3 . 34453 1 278 . 1 . 1 29 29 LYS HD2 H 1 1.535 0.000 . 2 . . . . A 29 LYS HD2 . 34453 1 279 . 1 . 1 29 29 LYS HD3 H 1 1.666 0.000 . 2 . . . . A 29 LYS HD3 . 34453 1 280 . 1 . 1 29 29 LYS HE2 H 1 3.008 0.000 . 2 . . . . A 29 LYS HE2 . 34453 1 281 . 1 . 1 29 29 LYS HE3 H 1 3.008 0.000 . 2 . . . . A 29 LYS HE3 . 34453 1 282 . 1 . 1 29 29 LYS CB C 13 32.289 0.000 . 1 . . . . A 29 LYS CB . 34453 1 283 . 1 . 1 29 29 LYS CG C 13 24.976 0.000 . 1 . . . . A 29 LYS CG . 34453 1 284 . 1 . 1 29 29 LYS CD C 13 28.364 0.000 . 1 . . . . A 29 LYS CD . 34453 1 285 . 1 . 1 29 29 LYS CE C 13 41.738 0.000 . 1 . . . . A 29 LYS CE . 34453 1 286 . 1 . 1 29 29 LYS N N 15 116.470 0.000 . 1 . . . . A 29 LYS N . 34453 1 287 . 1 . 1 30 30 GLY H H 1 7.810 0.000 . 1 . . . . A 30 GLY H . 34453 1 288 . 1 . 1 30 30 GLY HA2 H 1 3.721 0.000 . 2 . . . . A 30 GLY HA2 . 34453 1 289 . 1 . 1 30 30 GLY HA3 H 1 4.232 0.000 . 2 . . . . A 30 GLY HA3 . 34453 1 290 . 1 . 1 30 30 GLY CA C 13 44.683 0.000 . 1 . . . . A 30 GLY CA . 34453 1 291 . 1 . 1 30 30 GLY N N 15 105.411 0.000 . 1 . . . . A 30 GLY N . 34453 1 292 . 1 . 1 31 31 ALA H H 1 7.839 0.000 . 1 . . . . A 31 ALA H . 34453 1 293 . 1 . 1 31 31 ALA HA H 1 4.658 0.000 . 1 . . . . A 31 ALA HA . 34453 1 294 . 1 . 1 31 31 ALA HB1 H 1 1.284 0.000 . 1 . . . . A 31 ALA HB1 . 34453 1 295 . 1 . 1 31 31 ALA HB2 H 1 1.284 0.000 . 1 . . . . A 31 ALA HB2 . 34453 1 296 . 1 . 1 31 31 ALA HB3 H 1 1.284 0.000 . 1 . . . . A 31 ALA HB3 . 34453 1 297 . 1 . 1 31 31 ALA CB C 13 19.704 0.000 . 1 . . . . A 31 ALA CB . 34453 1 298 . 1 . 1 31 31 ALA N N 15 121.105 0.000 . 1 . . . . A 31 ALA N . 34453 1 299 . 1 . 1 32 32 GLU H H 1 8.046 0.000 . 1 . . . . A 32 GLU H . 34453 1 300 . 1 . 1 32 32 GLU HA H 1 4.169 0.000 . 1 . . . . A 32 GLU HA . 34453 1 301 . 1 . 1 32 32 GLU HB2 H 1 2.072 0.000 . 2 . . . . A 32 GLU HB2 . 34453 1 302 . 1 . 1 32 32 GLU HB3 H 1 1.998 0.000 . 2 . . . . A 32 GLU HB3 . 34453 1 303 . 1 . 1 32 32 GLU HG2 H 1 2.210 0.000 . 2 . . . . A 32 GLU HG2 . 34453 1 304 . 1 . 1 32 32 GLU HG3 H 1 2.341 0.000 . 2 . . . . A 32 GLU HG3 . 34453 1 305 . 1 . 1 32 32 GLU CA C 13 54.068 0.000 . 1 . . . . A 32 GLU CA . 34453 1 306 . 1 . 1 32 32 GLU CB C 13 31.428 0.000 . 1 . . . . A 32 GLU CB . 34453 1 307 . 1 . 1 32 32 GLU CG C 13 36.682 0.000 . 1 . . . . A 32 GLU CG . 34453 1 308 . 1 . 1 32 32 GLU N N 15 118.209 0.000 . 1 . . . . A 32 GLU N . 34453 1 309 . 1 . 1 33 33 SER H H 1 7.662 0.000 . 1 . . . . A 33 SER H . 34453 1 310 . 1 . 1 33 33 SER HA H 1 4.710 0.000 . 1 . . . . A 33 SER HA . 34453 1 311 . 1 . 1 33 33 SER HB2 H 1 4.175 0.000 . 2 . . . . A 33 SER HB2 . 34453 1 312 . 1 . 1 33 33 SER HB3 H 1 4.175 0.000 . 2 . . . . A 33 SER HB3 . 34453 1 313 . 1 . 1 33 33 SER CB C 13 64.233 0.000 . 1 . . . . A 33 SER CB . 34453 1 314 . 1 . 1 33 33 SER N N 15 106.237 0.000 . 1 . . . . A 33 SER N . 34453 1 315 . 1 . 1 34 34 GLY H H 1 8.927 0.000 . 1 . . . . A 34 GLY H . 34453 1 316 . 1 . 1 34 34 GLY HA2 H 1 4.752 0.000 . 2 . . . . A 34 GLY HA2 . 34453 1 317 . 1 . 1 34 34 GLY HA3 H 1 4.951 0.000 . 2 . . . . A 34 GLY HA3 . 34453 1 318 . 1 . 1 34 34 GLY CA C 13 46.980 0.000 . 1 . . . . A 34 GLY CA . 34453 1 319 . 1 . 1 34 34 GLY N N 15 106.799 0.000 . 1 . . . . A 34 GLY N . 34453 1 320 . 1 . 1 35 35 TYR H H 1 9.200 0.000 . 1 . . . . A 35 TYR H . 34453 1 321 . 1 . 1 35 35 TYR HA H 1 4.932 0.000 . 1 . . . . A 35 TYR HA . 34453 1 322 . 1 . 1 35 35 TYR HB2 H 1 3.065 0.000 . 2 . . . . A 35 TYR HB2 . 34453 1 323 . 1 . 1 35 35 TYR HB3 H 1 3.186 0.000 . 2 . . . . A 35 TYR HB3 . 34453 1 324 . 1 . 1 35 35 TYR HD1 H 1 7.114 0.000 . 1 . . . . A 35 TYR HD1 . 34453 1 325 . 1 . 1 35 35 TYR HD2 H 1 7.114 0.000 . 1 . . . . A 35 TYR HD2 . 34453 1 326 . 1 . 1 35 35 TYR HE1 H 1 6.730 0.000 . 1 . . . . A 35 TYR HE1 . 34453 1 327 . 1 . 1 35 35 TYR HE2 H 1 6.730 0.000 . 1 . . . . A 35 TYR HE2 . 34453 1 328 . 1 . 1 35 35 TYR CA C 13 56.399 0.000 . 1 . . . . A 35 TYR CA . 34453 1 329 . 1 . 1 35 35 TYR CB C 13 39.772 0.000 . 1 . . . . A 35 TYR CB . 34453 1 330 . 1 . 1 35 35 TYR CD1 C 13 133.011 0.000 . 1 . . . . A 35 TYR CD1 . 34453 1 331 . 1 . 1 35 35 TYR CE1 C 13 117.863 0.000 . 1 . . . . A 35 TYR CE1 . 34453 1 332 . 1 . 1 35 35 TYR N N 15 115.364 0.000 . 1 . . . . A 35 TYR N . 34453 1 333 . 1 . 1 36 36 CYS H H 1 9.355 0.000 . 1 . . . . A 36 CYS H . 34453 1 334 . 1 . 1 36 36 CYS HA H 1 5.013 0.000 . 1 . . . . A 36 CYS HA . 34453 1 335 . 1 . 1 36 36 CYS HB2 H 1 2.924 0.000 . 2 . . . . A 36 CYS HB2 . 34453 1 336 . 1 . 1 36 36 CYS HB3 H 1 2.841 0.000 . 2 . . . . A 36 CYS HB3 . 34453 1 337 . 1 . 1 36 36 CYS CA C 13 54.550 0.000 . 1 . . . . A 36 CYS CA . 34453 1 338 . 1 . 1 36 36 CYS CB C 13 37.241 0.000 . 1 . . . . A 36 CYS CB . 34453 1 339 . 1 . 1 36 36 CYS N N 15 121.827 0.000 . 1 . . . . A 36 CYS N . 34453 1 340 . 1 . 1 37 37 GLN H H 1 8.523 0.000 . 1 . . . . A 37 GLN H . 34453 1 341 . 1 . 1 37 37 GLN HA H 1 4.620 0.000 . 1 . . . . A 37 GLN HA . 34453 1 342 . 1 . 1 37 37 GLN HB2 H 1 1.769 0.000 . 2 . . . . A 37 GLN HB2 . 34453 1 343 . 1 . 1 37 37 GLN HB3 H 1 2.518 0.000 . 2 . . . . A 37 GLN HB3 . 34453 1 344 . 1 . 1 37 37 GLN HG2 H 1 2.289 0.000 . 2 . . . . A 37 GLN HG2 . 34453 1 345 . 1 . 1 37 37 GLN HG3 H 1 2.526 0.000 . 2 . . . . A 37 GLN HG3 . 34453 1 346 . 1 . 1 37 37 GLN HE21 H 1 6.370 0.000 . 2 . . . . A 37 GLN HE21 . 34453 1 347 . 1 . 1 37 37 GLN HE22 H 1 7.404 0.000 . 2 . . . . A 37 GLN HE22 . 34453 1 348 . 1 . 1 37 37 GLN CB C 13 30.392 0.000 . 1 . . . . A 37 GLN CB . 34453 1 349 . 1 . 1 37 37 GLN CG C 13 33.950 0.000 . 1 . . . . A 37 GLN CG . 34453 1 350 . 1 . 1 37 37 GLN N N 15 130.962 0.000 . 1 . . . . A 37 GLN N . 34453 1 351 . 1 . 1 37 37 GLN NE2 N 15 113.425 0.000 . 1 . . . . A 37 GLN NE2 . 34453 1 352 . 1 . 1 38 38 TRP H H 1 8.582 0.000 . 1 . . . . A 38 TRP H . 34453 1 353 . 1 . 1 38 38 TRP HA H 1 4.522 0.000 . 1 . . . . A 38 TRP HA . 34453 1 354 . 1 . 1 38 38 TRP HB2 H 1 3.216 0.000 . 2 . . . . A 38 TRP HB2 . 34453 1 355 . 1 . 1 38 38 TRP HB3 H 1 3.216 0.000 . 2 . . . . A 38 TRP HB3 . 34453 1 356 . 1 . 1 38 38 TRP HD1 H 1 7.317 0.000 . 1 . . . . A 38 TRP HD1 . 34453 1 357 . 1 . 1 38 38 TRP HE1 H 1 9.997 0.000 . 1 . . . . A 38 TRP HE1 . 34453 1 358 . 1 . 1 38 38 TRP HE3 H 1 7.649 0.000 . 1 . . . . A 38 TRP HE3 . 34453 1 359 . 1 . 1 38 38 TRP HZ2 H 1 7.478 0.000 . 1 . . . . A 38 TRP HZ2 . 34453 1 360 . 1 . 1 38 38 TRP HZ3 H 1 7.202 0.000 . 1 . . . . A 38 TRP HZ3 . 34453 1 361 . 1 . 1 38 38 TRP HH2 H 1 7.156 0.000 . 1 . . . . A 38 TRP HH2 . 34453 1 362 . 1 . 1 38 38 TRP CB C 13 28.813 0.000 . 1 . . . . A 38 TRP CB . 34453 1 363 . 1 . 1 38 38 TRP CD1 C 13 126.719 0.000 . 1 . . . . A 38 TRP CD1 . 34453 1 364 . 1 . 1 38 38 TRP CE3 C 13 120.874 0.000 . 1 . . . . A 38 TRP CE3 . 34453 1 365 . 1 . 1 38 38 TRP CZ2 C 13 113.974 0.000 . 1 . . . . A 38 TRP CZ2 . 34453 1 366 . 1 . 1 38 38 TRP CZ3 C 13 124.057 0.000 . 1 . . . . A 38 TRP CZ3 . 34453 1 367 . 1 . 1 38 38 TRP CH2 C 13 121.634 0.000 . 1 . . . . A 38 TRP CH2 . 34453 1 368 . 1 . 1 38 38 TRP N N 15 128.204 0.000 . 1 . . . . A 38 TRP N . 34453 1 369 . 1 . 1 38 38 TRP NE1 N 15 129.067 0.000 . 1 . . . . A 38 TRP NE1 . 34453 1 370 . 1 . 1 39 39 ALA H H 1 8.722 0.000 . 1 . . . . A 39 ALA H . 34453 1 371 . 1 . 1 39 39 ALA HA H 1 4.175 0.000 . 1 . . . . A 39 ALA HA . 34453 1 372 . 1 . 1 39 39 ALA HB1 H 1 1.318 0.000 . 1 . . . . A 39 ALA HB1 . 34453 1 373 . 1 . 1 39 39 ALA HB2 H 1 1.318 0.000 . 1 . . . . A 39 ALA HB2 . 34453 1 374 . 1 . 1 39 39 ALA HB3 H 1 1.318 0.000 . 1 . . . . A 39 ALA HB3 . 34453 1 375 . 1 . 1 39 39 ALA CB C 13 17.957 0.000 . 1 . . . . A 39 ALA CB . 34453 1 376 . 1 . 1 39 39 ALA N N 15 126.845 0.000 . 1 . . . . A 39 ALA N . 34453 1 377 . 1 . 1 41 41 GLN H H 1 8.417 0.000 . 1 . . . . A 41 GLN H . 34453 1 378 . 1 . 1 41 41 GLN HA H 1 3.903 0.000 . 1 . . . . A 41 GLN HA . 34453 1 379 . 1 . 1 41 41 GLN HB2 H 1 1.807 0.000 . 2 . . . . A 41 GLN HB2 . 34453 1 380 . 1 . 1 41 41 GLN HB3 H 1 1.506 0.000 . 2 . . . . A 41 GLN HB3 . 34453 1 381 . 1 . 1 41 41 GLN HG2 H 1 1.688 0.000 . 2 . . . . A 41 GLN HG2 . 34453 1 382 . 1 . 1 41 41 GLN HG3 H 1 1.688 0.000 . 2 . . . . A 41 GLN HG3 . 34453 1 383 . 1 . 1 41 41 GLN HE21 H 1 6.847 0.000 . 2 . . . . A 41 GLN HE21 . 34453 1 384 . 1 . 1 41 41 GLN HE22 H 1 7.191 0.000 . 2 . . . . A 41 GLN HE22 . 34453 1 385 . 1 . 1 41 41 GLN CB C 13 28.365 0.000 . 1 . . . . A 41 GLN CB . 34453 1 386 . 1 . 1 41 41 GLN CG C 13 32.513 0.000 . 1 . . . . A 41 GLN CG . 34453 1 387 . 1 . 1 41 41 GLN N N 15 120.387 0.000 . 1 . . . . A 41 GLN N . 34453 1 388 . 1 . 1 41 41 GLN NE2 N 15 111.399 0.000 . 1 . . . . A 41 GLN NE2 . 34453 1 389 . 1 . 1 42 42 TYR H H 1 7.927 0.000 . 1 . . . . A 42 TYR H . 34453 1 390 . 1 . 1 42 42 TYR HA H 1 4.728 0.000 . 1 . . . . A 42 TYR HA . 34453 1 391 . 1 . 1 42 42 TYR HB2 H 1 3.130 0.000 . 2 . . . . A 42 TYR HB2 . 34453 1 392 . 1 . 1 42 42 TYR HB3 H 1 2.236 0.000 . 2 . . . . A 42 TYR HB3 . 34453 1 393 . 1 . 1 42 42 TYR HD1 H 1 6.635 0.000 . 1 . . . . A 42 TYR HD1 . 34453 1 394 . 1 . 1 42 42 TYR HD2 H 1 6.635 0.000 . 1 . . . . A 42 TYR HD2 . 34453 1 395 . 1 . 1 42 42 TYR HE1 H 1 6.701 0.000 . 1 . . . . A 42 TYR HE1 . 34453 1 396 . 1 . 1 42 42 TYR HE2 H 1 6.701 0.000 . 1 . . . . A 42 TYR HE2 . 34453 1 397 . 1 . 1 42 42 TYR CB C 13 37.305 0.000 . 1 . . . . A 42 TYR CB . 34453 1 398 . 1 . 1 42 42 TYR CD1 C 13 132.272 0.000 . 1 . . . . A 42 TYR CD1 . 34453 1 399 . 1 . 1 42 42 TYR CE1 C 13 117.863 0.000 . 1 . . . . A 42 TYR CE1 . 34453 1 400 . 1 . 1 42 42 TYR N N 15 116.474 0.000 . 1 . . . . A 42 TYR N . 34453 1 401 . 1 . 1 43 43 GLY H H 1 7.504 0.000 . 1 . . . . A 43 GLY H . 34453 1 402 . 1 . 1 43 43 GLY HA2 H 1 3.532 0.000 . 2 . . . . A 43 GLY HA2 . 34453 1 403 . 1 . 1 43 43 GLY HA3 H 1 4.274 0.000 . 2 . . . . A 43 GLY HA3 . 34453 1 404 . 1 . 1 43 43 GLY CA C 13 44.185 0.000 . 1 . . . . A 43 GLY CA . 34453 1 405 . 1 . 1 43 43 GLY N N 15 107.738 0.000 . 1 . . . . A 43 GLY N . 34453 1 406 . 1 . 1 44 44 ASN H H 1 8.536 0.000 . 1 . . . . A 44 ASN H . 34453 1 407 . 1 . 1 44 44 ASN HA H 1 5.495 0.000 . 1 . . . . A 44 ASN HA . 34453 1 408 . 1 . 1 44 44 ASN HB2 H 1 2.944 0.000 . 2 . . . . A 44 ASN HB2 . 34453 1 409 . 1 . 1 44 44 ASN HB3 H 1 2.525 0.000 . 2 . . . . A 44 ASN HB3 . 34453 1 410 . 1 . 1 44 44 ASN HD21 H 1 7.076 0.000 . 2 . . . . A 44 ASN HD21 . 34453 1 411 . 1 . 1 44 44 ASN HD22 H 1 6.282 0.000 . 2 . . . . A 44 ASN HD22 . 34453 1 412 . 1 . 1 44 44 ASN CA C 13 52.088 0.000 . 1 . . . . A 44 ASN CA . 34453 1 413 . 1 . 1 44 44 ASN CB C 13 37.549 0.000 . 1 . . . . A 44 ASN CB . 34453 1 414 . 1 . 1 44 44 ASN N N 15 124.284 0.000 . 1 . . . . A 44 ASN N . 34453 1 415 . 1 . 1 44 44 ASN ND2 N 15 111.637 0.000 . 1 . . . . A 44 ASN ND2 . 34453 1 416 . 1 . 1 45 45 ALA H H 1 8.637 0.000 . 1 . . . . A 45 ALA H . 34453 1 417 . 1 . 1 45 45 ALA HA H 1 5.419 0.000 . 1 . . . . A 45 ALA HA . 34453 1 418 . 1 . 1 45 45 ALA HB1 H 1 1.203 0.000 . 1 . . . . A 45 ALA HB1 . 34453 1 419 . 1 . 1 45 45 ALA HB2 H 1 1.203 0.000 . 1 . . . . A 45 ALA HB2 . 34453 1 420 . 1 . 1 45 45 ALA HB3 H 1 1.203 0.000 . 1 . . . . A 45 ALA HB3 . 34453 1 421 . 1 . 1 45 45 ALA CA C 13 51.008 0.000 . 1 . . . . A 45 ALA CA . 34453 1 422 . 1 . 1 45 45 ALA CB C 13 22.734 0.000 . 1 . . . . A 45 ALA CB . 34453 1 423 . 1 . 1 45 45 ALA N N 15 126.820 0.000 . 1 . . . . A 45 ALA N . 34453 1 424 . 1 . 1 46 46 CYS H H 1 8.371 0.000 . 1 . . . . A 46 CYS H . 34453 1 425 . 1 . 1 46 46 CYS HA H 1 5.318 0.000 . 1 . . . . A 46 CYS HA . 34453 1 426 . 1 . 1 46 46 CYS HB2 H 1 2.710 0.000 . 2 . . . . A 46 CYS HB2 . 34453 1 427 . 1 . 1 46 46 CYS HB3 H 1 2.648 0.000 . 2 . . . . A 46 CYS HB3 . 34453 1 428 . 1 . 1 46 46 CYS CA C 13 53.120 0.000 . 1 . . . . A 46 CYS CA . 34453 1 429 . 1 . 1 46 46 CYS CB C 13 34.100 0.000 . 1 . . . . A 46 CYS CB . 34453 1 430 . 1 . 1 46 46 CYS N N 15 116.147 0.000 . 1 . . . . A 46 CYS N . 34453 1 431 . 1 . 1 47 47 TRP H H 1 9.195 0.000 . 1 . . . . A 47 TRP H . 34453 1 432 . 1 . 1 47 47 TRP HA H 1 4.387 0.000 . 1 . . . . A 47 TRP HA . 34453 1 433 . 1 . 1 47 47 TRP HB2 H 1 2.424 0.000 . 2 . . . . A 47 TRP HB2 . 34453 1 434 . 1 . 1 47 47 TRP HB3 H 1 2.473 0.000 . 2 . . . . A 47 TRP HB3 . 34453 1 435 . 1 . 1 47 47 TRP HD1 H 1 5.903 0.000 . 1 . . . . A 47 TRP HD1 . 34453 1 436 . 1 . 1 47 47 TRP HE1 H 1 8.332 0.000 . 1 . . . . A 47 TRP HE1 . 34453 1 437 . 1 . 1 47 47 TRP HE3 H 1 5.631 0.000 . 1 . . . . A 47 TRP HE3 . 34453 1 438 . 1 . 1 47 47 TRP HZ2 H 1 7.358 0.000 . 1 . . . . A 47 TRP HZ2 . 34453 1 439 . 1 . 1 47 47 TRP HZ3 H 1 6.742 0.000 . 1 . . . . A 47 TRP HZ3 . 34453 1 440 . 1 . 1 47 47 TRP HH2 H 1 7.114 0.000 . 1 . . . . A 47 TRP HH2 . 34453 1 441 . 1 . 1 47 47 TRP CB C 13 30.389 0.000 . 1 . . . . A 47 TRP CB . 34453 1 442 . 1 . 1 47 47 TRP CD1 C 13 126.478 0.000 . 1 . . . . A 47 TRP CD1 . 34453 1 443 . 1 . 1 47 47 TRP CE3 C 13 119.779 0.000 . 1 . . . . A 47 TRP CE3 . 34453 1 444 . 1 . 1 47 47 TRP CZ2 C 13 113.699 0.000 . 1 . . . . A 47 TRP CZ2 . 34453 1 445 . 1 . 1 47 47 TRP CZ3 C 13 121.806 0.000 . 1 . . . . A 47 TRP CZ3 . 34453 1 446 . 1 . 1 47 47 TRP CH2 C 13 123.902 0.000 . 1 . . . . A 47 TRP CH2 . 34453 1 447 . 1 . 1 47 47 TRP N N 15 128.407 0.000 . 1 . . . . A 47 TRP N . 34453 1 448 . 1 . 1 47 47 TRP NE1 N 15 126.255 0.000 . 1 . . . . A 47 TRP NE1 . 34453 1 449 . 1 . 1 48 48 CYS H H 1 8.145 0.000 . 1 . . . . A 48 CYS H . 34453 1 450 . 1 . 1 48 48 CYS HA H 1 5.373 0.000 . 1 . . . . A 48 CYS HA . 34453 1 451 . 1 . 1 48 48 CYS HB2 H 1 2.244 0.000 . 2 . . . . A 48 CYS HB2 . 34453 1 452 . 1 . 1 48 48 CYS HB3 H 1 2.844 0.000 . 2 . . . . A 48 CYS HB3 . 34453 1 453 . 1 . 1 48 48 CYS CA C 13 50.413 0.000 . 1 . . . . A 48 CYS CA . 34453 1 454 . 1 . 1 48 48 CYS CB C 13 38.183 0.000 . 1 . . . . A 48 CYS CB . 34453 1 455 . 1 . 1 48 48 CYS N N 15 121.706 0.000 . 1 . . . . A 48 CYS N . 34453 1 456 . 1 . 1 49 49 TYR H H 1 8.492 0.000 . 1 . . . . A 49 TYR H . 34453 1 457 . 1 . 1 49 49 TYR HA H 1 4.859 0.000 . 1 . . . . A 49 TYR HA . 34453 1 458 . 1 . 1 49 49 TYR HB2 H 1 2.827 0.000 . 2 . . . . A 49 TYR HB2 . 34453 1 459 . 1 . 1 49 49 TYR HB3 H 1 2.977 0.000 . 2 . . . . A 49 TYR HB3 . 34453 1 460 . 1 . 1 49 49 TYR HD1 H 1 7.353 0.000 . 1 . . . . A 49 TYR HD1 . 34453 1 461 . 1 . 1 49 49 TYR HD2 H 1 7.353 0.000 . 1 . . . . A 49 TYR HD2 . 34453 1 462 . 1 . 1 49 49 TYR HE1 H 1 7.012 0.000 . 1 . . . . A 49 TYR HE1 . 34453 1 463 . 1 . 1 49 49 TYR HE2 H 1 7.012 0.000 . 1 . . . . A 49 TYR HE2 . 34453 1 464 . 1 . 1 49 49 TYR CB C 13 39.595 0.000 . 1 . . . . A 49 TYR CB . 34453 1 465 . 1 . 1 49 49 TYR CD1 C 13 133.644 0.000 . 1 . . . . A 49 TYR CD1 . 34453 1 466 . 1 . 1 49 49 TYR CE1 C 13 117.825 0.000 . 1 . . . . A 49 TYR CE1 . 34453 1 467 . 1 . 1 49 49 TYR N N 15 118.698 0.000 . 1 . . . . A 49 TYR N . 34453 1 468 . 1 . 1 50 50 LYS H H 1 9.687 0.000 . 1 . . . . A 50 LYS H . 34453 1 469 . 1 . 1 50 50 LYS HA H 1 3.374 0.000 . 1 . . . . A 50 LYS HA . 34453 1 470 . 1 . 1 50 50 LYS HB2 H 1 1.684 0.000 . 2 . . . . A 50 LYS HB2 . 34453 1 471 . 1 . 1 50 50 LYS HB3 H 1 2.054 0.000 . 2 . . . . A 50 LYS HB3 . 34453 1 472 . 1 . 1 50 50 LYS HG2 H 1 1.258 0.000 . 2 . . . . A 50 LYS HG2 . 34453 1 473 . 1 . 1 50 50 LYS HG3 H 1 1.322 0.000 . 2 . . . . A 50 LYS HG3 . 34453 1 474 . 1 . 1 50 50 LYS HD2 H 1 1.662 0.000 . 2 . . . . A 50 LYS HD2 . 34453 1 475 . 1 . 1 50 50 LYS HD3 H 1 1.601 0.000 . 2 . . . . A 50 LYS HD3 . 34453 1 476 . 1 . 1 50 50 LYS HE2 H 1 2.996 0.000 . 2 . . . . A 50 LYS HE2 . 34453 1 477 . 1 . 1 50 50 LYS HE3 H 1 2.996 0.000 . 2 . . . . A 50 LYS HE3 . 34453 1 478 . 1 . 1 50 50 LYS CA C 13 57.078 0.000 . 1 . . . . A 50 LYS CA . 34453 1 479 . 1 . 1 50 50 LYS CB C 13 32.602 0.000 . 1 . . . . A 50 LYS CB . 34453 1 480 . 1 . 1 50 50 LYS CG C 13 25.116 0.000 . 1 . . . . A 50 LYS CG . 34453 1 481 . 1 . 1 50 50 LYS CD C 13 26.687 0.000 . 1 . . . . A 50 LYS CD . 34453 1 482 . 1 . 1 50 50 LYS CE C 13 41.753 0.000 . 1 . . . . A 50 LYS CE . 34453 1 483 . 1 . 1 50 50 LYS N N 15 120.493 0.000 . 1 . . . . A 50 LYS N . 34453 1 484 . 1 . 1 51 51 LEU H H 1 8.814 0.000 . 1 . . . . A 51 LEU H . 34453 1 485 . 1 . 1 51 51 LEU HA H 1 4.074 0.000 . 1 . . . . A 51 LEU HA . 34453 1 486 . 1 . 1 51 51 LEU HB2 H 1 1.553 0.000 . 2 . . . . A 51 LEU HB2 . 34453 1 487 . 1 . 1 51 51 LEU HB3 H 1 1.387 0.000 . 2 . . . . A 51 LEU HB3 . 34453 1 488 . 1 . 1 51 51 LEU HG H 1 1.315 0.000 . 1 . . . . A 51 LEU HG . 34453 1 489 . 1 . 1 51 51 LEU HD11 H 1 0.507 0.000 . 2 . . . . A 51 LEU HD11 . 34453 1 490 . 1 . 1 51 51 LEU HD12 H 1 0.507 0.000 . 2 . . . . A 51 LEU HD12 . 34453 1 491 . 1 . 1 51 51 LEU HD13 H 1 0.507 0.000 . 2 . . . . A 51 LEU HD13 . 34453 1 492 . 1 . 1 51 51 LEU HD21 H 1 0.668 0.000 . 2 . . . . A 51 LEU HD21 . 34453 1 493 . 1 . 1 51 51 LEU HD22 H 1 0.668 0.000 . 2 . . . . A 51 LEU HD22 . 34453 1 494 . 1 . 1 51 51 LEU HD23 H 1 0.668 0.000 . 2 . . . . A 51 LEU HD23 . 34453 1 495 . 1 . 1 51 51 LEU CB C 13 43.199 0.000 . 1 . . . . A 51 LEU CB . 34453 1 496 . 1 . 1 51 51 LEU CG C 13 26.011 0.000 . 1 . . . . A 51 LEU CG . 34453 1 497 . 1 . 1 51 51 LEU CD1 C 13 25.373 0.000 . 1 . . . . A 51 LEU CD1 . 34453 1 498 . 1 . 1 51 51 LEU CD2 C 13 25.328 0.000 . 1 . . . . A 51 LEU CD2 . 34453 1 499 . 1 . 1 51 51 LEU N N 15 120.887 0.000 . 1 . . . . A 51 LEU N . 34453 1 500 . 1 . 1 52 52 PRO HA H 1 4.399 0.000 . 1 . . . . A 52 PRO HA . 34453 1 501 . 1 . 1 52 52 PRO HB2 H 1 1.838 0.000 . 2 . . . . A 52 PRO HB2 . 34453 1 502 . 1 . 1 52 52 PRO HB3 H 1 2.506 0.000 . 2 . . . . A 52 PRO HB3 . 34453 1 503 . 1 . 1 52 52 PRO HG2 H 1 2.072 0.000 . 2 . . . . A 52 PRO HG2 . 34453 1 504 . 1 . 1 52 52 PRO HG3 H 1 2.285 0.000 . 2 . . . . A 52 PRO HG3 . 34453 1 505 . 1 . 1 52 52 PRO HD2 H 1 3.464 0.000 . 2 . . . . A 52 PRO HD2 . 34453 1 506 . 1 . 1 52 52 PRO HD3 H 1 3.706 0.000 . 2 . . . . A 52 PRO HD3 . 34453 1 507 . 1 . 1 52 52 PRO CB C 13 32.155 0.000 . 1 . . . . A 52 PRO CB . 34453 1 508 . 1 . 1 52 52 PRO CG C 13 27.791 0.000 . 1 . . . . A 52 PRO CG . 34453 1 509 . 1 . 1 52 52 PRO CD C 13 50.244 0.000 . 1 . . . . A 52 PRO CD . 34453 1 510 . 1 . 1 53 53 ASP H H 1 8.533 0.000 . 1 . . . . A 53 ASP H . 34453 1 511 . 1 . 1 53 53 ASP HA H 1 4.070 0.000 . 1 . . . . A 53 ASP HA . 34453 1 512 . 1 . 1 53 53 ASP HB2 H 1 2.585 0.000 . 2 . . . . A 53 ASP HB2 . 34453 1 513 . 1 . 1 53 53 ASP HB3 H 1 2.437 0.000 . 2 . . . . A 53 ASP HB3 . 34453 1 514 . 1 . 1 53 53 ASP CB C 13 40.320 0.000 . 1 . . . . A 53 ASP CB . 34453 1 515 . 1 . 1 53 53 ASP N N 15 123.257 0.000 . 1 . . . . A 53 ASP N . 34453 1 516 . 1 . 1 54 54 LYS H H 1 7.779 0.000 . 1 . . . . A 54 LYS H . 34453 1 517 . 1 . 1 54 54 LYS HA H 1 4.139 0.000 . 1 . . . . A 54 LYS HA . 34453 1 518 . 1 . 1 54 54 LYS HB2 H 1 1.858 0.000 . 2 . . . . A 54 LYS HB2 . 34453 1 519 . 1 . 1 54 54 LYS HB3 H 1 1.858 0.000 . 2 . . . . A 54 LYS HB3 . 34453 1 520 . 1 . 1 54 54 LYS HG2 H 1 1.361 0.000 . 2 . . . . A 54 LYS HG2 . 34453 1 521 . 1 . 1 54 54 LYS HG3 H 1 1.385 0.000 . 2 . . . . A 54 LYS HG3 . 34453 1 522 . 1 . 1 54 54 LYS HD2 H 1 1.678 0.000 . 2 . . . . A 54 LYS HD2 . 34453 1 523 . 1 . 1 54 54 LYS HD3 H 1 1.678 0.000 . 2 . . . . A 54 LYS HD3 . 34453 1 524 . 1 . 1 54 54 LYS HE2 H 1 2.985 0.000 . 2 . . . . A 54 LYS HE2 . 34453 1 525 . 1 . 1 54 54 LYS HE3 H 1 2.985 0.000 . 2 . . . . A 54 LYS HE3 . 34453 1 526 . 1 . 1 54 54 LYS CB C 13 31.802 0.000 . 1 . . . . A 54 LYS CB . 34453 1 527 . 1 . 1 54 54 LYS CG C 13 23.994 0.000 . 1 . . . . A 54 LYS CG . 34453 1 528 . 1 . 1 54 54 LYS CD C 13 28.860 0.000 . 1 . . . . A 54 LYS CD . 34453 1 529 . 1 . 1 54 54 LYS CE C 13 41.649 0.000 . 1 . . . . A 54 LYS CE . 34453 1 530 . 1 . 1 54 54 LYS N N 15 112.608 0.000 . 1 . . . . A 54 LYS N . 34453 1 531 . 1 . 1 55 55 VAL H H 1 7.582 0.000 . 1 . . . . A 55 VAL H . 34453 1 532 . 1 . 1 55 55 VAL HA H 1 4.237 0.000 . 1 . . . . A 55 VAL HA . 34453 1 533 . 1 . 1 55 55 VAL HB H 1 1.991 0.000 . 1 . . . . A 55 VAL HB . 34453 1 534 . 1 . 1 55 55 VAL HG11 H 1 1.103 0.000 . 2 . . . . A 55 VAL HG11 . 34453 1 535 . 1 . 1 55 55 VAL HG12 H 1 1.103 0.000 . 2 . . . . A 55 VAL HG12 . 34453 1 536 . 1 . 1 55 55 VAL HG13 H 1 1.103 0.000 . 2 . . . . A 55 VAL HG13 . 34453 1 537 . 1 . 1 55 55 VAL HG21 H 1 1.126 0.000 . 2 . . . . A 55 VAL HG21 . 34453 1 538 . 1 . 1 55 55 VAL HG22 H 1 1.126 0.000 . 2 . . . . A 55 VAL HG22 . 34453 1 539 . 1 . 1 55 55 VAL HG23 H 1 1.126 0.000 . 2 . . . . A 55 VAL HG23 . 34453 1 540 . 1 . 1 55 55 VAL CB C 13 27.051 0.000 . 1 . . . . A 55 VAL CB . 34453 1 541 . 1 . 1 55 55 VAL CG1 C 13 21.279 0.000 . 1 . . . . A 55 VAL CG1 . 34453 1 542 . 1 . 1 55 55 VAL CG2 C 13 22.291 0.000 . 1 . . . . A 55 VAL CG2 . 34453 1 543 . 1 . 1 55 55 VAL N N 15 124.023 0.000 . 1 . . . . A 55 VAL N . 34453 1 544 . 1 . 1 56 56 PRO HA H 1 4.257 0.000 . 1 . . . . A 56 PRO HA . 34453 1 545 . 1 . 1 56 56 PRO HB2 H 1 1.912 0.000 . 2 . . . . A 56 PRO HB2 . 34453 1 546 . 1 . 1 56 56 PRO HB3 H 1 2.227 0.000 . 2 . . . . A 56 PRO HB3 . 34453 1 547 . 1 . 1 56 56 PRO HG2 H 1 2.099 0.000 . 2 . . . . A 56 PRO HG2 . 34453 1 548 . 1 . 1 56 56 PRO HG3 H 1 1.884 0.000 . 2 . . . . A 56 PRO HG3 . 34453 1 549 . 1 . 1 56 56 PRO HD2 H 1 3.753 0.000 . 2 . . . . A 56 PRO HD2 . 34453 1 550 . 1 . 1 56 56 PRO HD3 H 1 4.068 0.000 . 2 . . . . A 56 PRO HD3 . 34453 1 551 . 1 . 1 56 56 PRO CB C 13 32.139 0.000 . 1 . . . . A 56 PRO CB . 34453 1 552 . 1 . 1 56 56 PRO CG C 13 27.272 0.000 . 1 . . . . A 56 PRO CG . 34453 1 553 . 1 . 1 56 56 PRO CD C 13 51.191 0.000 . 1 . . . . A 56 PRO CD . 34453 1 554 . 1 . 1 57 57 ILE H H 1 7.376 0.000 . 1 . . . . A 57 ILE H . 34453 1 555 . 1 . 1 57 57 ILE HA H 1 4.883 0.000 . 1 . . . . A 57 ILE HA . 34453 1 556 . 1 . 1 57 57 ILE HB H 1 1.696 0.000 . 1 . . . . A 57 ILE HB . 34453 1 557 . 1 . 1 57 57 ILE HG12 H 1 1.140 0.000 . 2 . . . . A 57 ILE HG12 . 34453 1 558 . 1 . 1 57 57 ILE HG13 H 1 0.838 0.000 . 2 . . . . A 57 ILE HG13 . 34453 1 559 . 1 . 1 57 57 ILE HG21 H 1 0.447 0.000 . 1 . . . . A 57 ILE HG21 . 34453 1 560 . 1 . 1 57 57 ILE HG22 H 1 0.447 0.000 . 1 . . . . A 57 ILE HG22 . 34453 1 561 . 1 . 1 57 57 ILE HG23 H 1 0.447 0.000 . 1 . . . . A 57 ILE HG23 . 34453 1 562 . 1 . 1 57 57 ILE HD11 H 1 0.654 0.000 . 1 . . . . A 57 ILE HD11 . 34453 1 563 . 1 . 1 57 57 ILE HD12 H 1 0.654 0.000 . 1 . . . . A 57 ILE HD12 . 34453 1 564 . 1 . 1 57 57 ILE HD13 H 1 0.654 0.000 . 1 . . . . A 57 ILE HD13 . 34453 1 565 . 1 . 1 57 57 ILE CA C 13 58.168 0.000 . 1 . . . . A 57 ILE CA . 34453 1 566 . 1 . 1 57 57 ILE CB C 13 41.266 0.000 . 1 . . . . A 57 ILE CB . 34453 1 567 . 1 . 1 57 57 ILE CG1 C 13 24.833 0.000 . 1 . . . . A 57 ILE CG1 . 34453 1 568 . 1 . 1 57 57 ILE CG2 C 13 17.383 0.000 . 1 . . . . A 57 ILE CG2 . 34453 1 569 . 1 . 1 57 57 ILE CD1 C 13 13.393 0.000 . 1 . . . . A 57 ILE CD1 . 34453 1 570 . 1 . 1 57 57 ILE N N 15 113.374 0.000 . 1 . . . . A 57 ILE N . 34453 1 571 . 1 . 1 58 58 LYS H H 1 8.749 0.000 . 1 . . . . A 58 LYS H . 34453 1 572 . 1 . 1 58 58 LYS HA H 1 4.168 0.000 . 1 . . . . A 58 LYS HA . 34453 1 573 . 1 . 1 58 58 LYS HB2 H 1 1.251 0.000 . 2 . . . . A 58 LYS HB2 . 34453 1 574 . 1 . 1 58 58 LYS HB3 H 1 1.742 0.000 . 2 . . . . A 58 LYS HB3 . 34453 1 575 . 1 . 1 58 58 LYS HG2 H 1 0.842 0.000 . 2 . . . . A 58 LYS HG2 . 34453 1 576 . 1 . 1 58 58 LYS HG3 H 1 0.735 0.000 . 2 . . . . A 58 LYS HG3 . 34453 1 577 . 1 . 1 58 58 LYS HD2 H 1 1.405 0.000 . 2 . . . . A 58 LYS HD2 . 34453 1 578 . 1 . 1 58 58 LYS HD3 H 1 0.987 0.000 . 2 . . . . A 58 LYS HD3 . 34453 1 579 . 1 . 1 58 58 LYS HE2 H 1 2.705 0.000 . 2 . . . . A 58 LYS HE2 . 34453 1 580 . 1 . 1 58 58 LYS HE3 H 1 2.639 0.000 . 2 . . . . A 58 LYS HE3 . 34453 1 581 . 1 . 1 58 58 LYS CB C 13 32.576 0.000 . 1 . . . . A 58 LYS CB . 34453 1 582 . 1 . 1 58 58 LYS CG C 13 23.237 0.000 . 1 . . . . A 58 LYS CG . 34453 1 583 . 1 . 1 58 58 LYS CD C 13 27.643 0.000 . 1 . . . . A 58 LYS CD . 34453 1 584 . 1 . 1 58 58 LYS CE C 13 41.781 0.000 . 1 . . . . A 58 LYS CE . 34453 1 585 . 1 . 1 58 58 LYS N N 15 122.860 0.000 . 1 . . . . A 58 LYS N . 34453 1 586 . 1 . 1 59 59 VAL H H 1 8.622 0.000 . 1 . . . . A 59 VAL H . 34453 1 587 . 1 . 1 59 59 VAL HA H 1 4.568 0.000 . 1 . . . . A 59 VAL HA . 34453 1 588 . 1 . 1 59 59 VAL HB H 1 2.285 0.000 . 1 . . . . A 59 VAL HB . 34453 1 589 . 1 . 1 59 59 VAL HG11 H 1 0.972 0.000 . 2 . . . . A 59 VAL HG11 . 34453 1 590 . 1 . 1 59 59 VAL HG12 H 1 0.972 0.000 . 2 . . . . A 59 VAL HG12 . 34453 1 591 . 1 . 1 59 59 VAL HG13 H 1 0.972 0.000 . 2 . . . . A 59 VAL HG13 . 34453 1 592 . 1 . 1 59 59 VAL HG21 H 1 0.893 0.000 . 2 . . . . A 59 VAL HG21 . 34453 1 593 . 1 . 1 59 59 VAL HG22 H 1 0.893 0.000 . 2 . . . . A 59 VAL HG22 . 34453 1 594 . 1 . 1 59 59 VAL HG23 H 1 0.893 0.000 . 2 . . . . A 59 VAL HG23 . 34453 1 595 . 1 . 1 59 59 VAL CB C 13 31.737 0.000 . 1 . . . . A 59 VAL CB . 34453 1 596 . 1 . 1 59 59 VAL CG1 C 13 21.035 0.000 . 1 . . . . A 59 VAL CG1 . 34453 1 597 . 1 . 1 59 59 VAL CG2 C 13 18.651 0.000 . 1 . . . . A 59 VAL CG2 . 34453 1 598 . 1 . 1 59 59 VAL N N 15 121.274 0.000 . 1 . . . . A 59 VAL N . 34453 1 599 . 1 . 1 60 60 SER H H 1 8.191 0.000 . 1 . . . . A 60 SER H . 34453 1 600 . 1 . 1 60 60 SER HA H 1 4.189 0.000 . 1 . . . . A 60 SER HA . 34453 1 601 . 1 . 1 60 60 SER HB2 H 1 3.964 0.000 . 2 . . . . A 60 SER HB2 . 34453 1 602 . 1 . 1 60 60 SER HB3 H 1 3.928 0.000 . 2 . . . . A 60 SER HB3 . 34453 1 603 . 1 . 1 60 60 SER CA C 13 54.106 0.000 . 1 . . . . A 60 SER CA . 34453 1 604 . 1 . 1 60 60 SER CB C 13 63.500 0.000 . 1 . . . . A 60 SER CB . 34453 1 605 . 1 . 1 60 60 SER N N 15 115.902 0.000 . 1 . . . . A 60 SER N . 34453 1 606 . 1 . 1 61 61 GLY H H 1 6.942 0.000 . 1 . . . . A 61 GLY H . 34453 1 607 . 1 . 1 61 61 GLY HA2 H 1 3.888 0.000 . 2 . . . . A 61 GLY HA2 . 34453 1 608 . 1 . 1 61 61 GLY HA3 H 1 3.861 0.000 . 2 . . . . A 61 GLY HA3 . 34453 1 609 . 1 . 1 61 61 GLY CA C 13 45.132 0.000 . 1 . . . . A 61 GLY CA . 34453 1 610 . 1 . 1 61 61 GLY N N 15 104.732 0.000 . 1 . . . . A 61 GLY N . 34453 1 611 . 1 . 1 62 62 LYS H H 1 8.157 0.000 . 1 . . . . A 62 LYS H . 34453 1 612 . 1 . 1 62 62 LYS HA H 1 4.262 0.000 . 1 . . . . A 62 LYS HA . 34453 1 613 . 1 . 1 62 62 LYS HB3 H 1 2.052 0.000 . 2 . . . . A 62 LYS HB3 . 34453 1 614 . 1 . 1 62 62 LYS HG2 H 1 1.756 0.000 . 2 . . . . A 62 LYS HG2 . 34453 1 615 . 1 . 1 62 62 LYS HG3 H 1 1.671 0.000 . 2 . . . . A 62 LYS HG3 . 34453 1 616 . 1 . 1 62 62 LYS HD2 H 1 1.920 0.000 . 2 . . . . A 62 LYS HD2 . 34453 1 617 . 1 . 1 62 62 LYS HD3 H 1 1.920 0.000 . 2 . . . . A 62 LYS HD3 . 34453 1 618 . 1 . 1 63 63 CYS H H 1 7.309 0.000 . 1 . . . . A 63 CYS H . 34453 1 619 . 1 . 1 63 63 CYS HA H 1 4.852 0.000 . 1 . . . . A 63 CYS HA . 34453 1 620 . 1 . 1 63 63 CYS HB2 H 1 3.036 0.000 . 2 . . . . A 63 CYS HB2 . 34453 1 621 . 1 . 1 63 63 CYS HB3 H 1 3.212 0.000 . 2 . . . . A 63 CYS HB3 . 34453 1 622 . 1 . 1 63 63 CYS CB C 13 41.542 0.000 . 1 . . . . A 63 CYS CB . 34453 1 623 . 1 . 1 64 64 ASN H H 1 8.337 0.000 . 1 . . . . A 64 ASN H . 34453 1 624 . 1 . 1 64 64 ASN HA H 1 4.380 0.000 . 1 . . . . A 64 ASN HA . 34453 1 625 . 1 . 1 64 64 ASN HB2 H 1 2.715 0.000 . 2 . . . . A 64 ASN HB2 . 34453 1 626 . 1 . 1 64 64 ASN HB3 H 1 2.917 0.000 . 2 . . . . A 64 ASN HB3 . 34453 1 627 . 1 . 1 64 64 ASN HD21 H 1 7.371 0.000 . 2 . . . . A 64 ASN HD21 . 34453 1 628 . 1 . 1 64 64 ASN HD22 H 1 6.745 0.000 . 2 . . . . A 64 ASN HD22 . 34453 1 629 . 1 . 1 64 64 ASN CB C 13 39.670 0.000 . 1 . . . . A 64 ASN CB . 34453 1 630 . 1 . 1 64 64 ASN N N 15 127.781 0.000 . 1 . . . . A 64 ASN N . 34453 1 631 . 1 . 1 64 64 ASN ND2 N 15 112.392 0.000 . 1 . . . . A 64 ASN ND2 . 34453 1 stop_ save_