data_30854 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30854 _Entry.Title ; NMR solution structure of PsDef2 defensin from P. sylvestris ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-08 _Entry.Accession_date 2021-02-08 _Entry.Last_release_date 2021-02-14 _Entry.Original_release_date 2021-02-14 _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 I. Nesmelova I. V. . . 30854 2 V. Kovaleva V. . . . 30854 3 N. Hrunyk N. I. . . 30854 4 Y. Yusypovych Y. M. . . 30854 5 Y. Shalovylo Y. I. . . 30854 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30854 'antibacterial protein' . 30854 'antifungal protein' . 30854 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30854 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 30854 '15N chemical shifts' 51 30854 '1H chemical shifts' 324 30854 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 . . 2022-06-30 2021-02-08 update BMRB 'update entry citation' 30854 1 . . 2022-03-25 2021-02-08 original author 'original release' 30854 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LNS 'BMRB Entry Tracking System' 30854 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30854 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35334207 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure, dynamics, and function of PsDef2 defensin from Pinus sylvestris ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 30 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 753 _Citation.Page_last 762 _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 I. Nesmelova I. V. . . 30854 1 2 V. Kovaleva V. . . . 30854 1 3 N. Hrunyk N. I. . . 30854 1 4 I. Bukhteeva I. . . . 30854 1 5 Y. Yusypovych Y. M. . . 30854 1 6 Y. Shalovylo Y. I. . . 30854 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30854 _Assembly.ID 1 _Assembly.Name Defensin-2 _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 . . . . . . 30854 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 3 3 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . . . 30854 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 30854 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 30854 1 4 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 30854 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30854 _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 ; RMCKTPSAKFKGYCVSSTNC KNVCRTEGFPTGSCDFHITS RKCYCYKPCP ; _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 man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5645.629 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 30854 1 2 . MET . 30854 1 3 . CYS . 30854 1 4 . LYS . 30854 1 5 . THR . 30854 1 6 . PRO . 30854 1 7 . SER . 30854 1 8 . ALA . 30854 1 9 . LYS . 30854 1 10 . PHE . 30854 1 11 . LYS . 30854 1 12 . GLY . 30854 1 13 . TYR . 30854 1 14 . CYS . 30854 1 15 . VAL . 30854 1 16 . SER . 30854 1 17 . SER . 30854 1 18 . THR . 30854 1 19 . ASN . 30854 1 20 . CYS . 30854 1 21 . LYS . 30854 1 22 . ASN . 30854 1 23 . VAL . 30854 1 24 . CYS . 30854 1 25 . ARG . 30854 1 26 . THR . 30854 1 27 . GLU . 30854 1 28 . GLY . 30854 1 29 . PHE . 30854 1 30 . PRO . 30854 1 31 . THR . 30854 1 32 . GLY . 30854 1 33 . SER . 30854 1 34 . CYS . 30854 1 35 . ASP . 30854 1 36 . PHE . 30854 1 37 . HIS . 30854 1 38 . ILE . 30854 1 39 . THR . 30854 1 40 . SER . 30854 1 41 . ARG . 30854 1 42 . LYS . 30854 1 43 . CYS . 30854 1 44 . TYR . 30854 1 45 . CYS . 30854 1 46 . TYR . 30854 1 47 . LYS . 30854 1 48 . PRO . 30854 1 49 . CYS . 30854 1 50 . PRO . 30854 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 30854 1 . MET 2 2 30854 1 . CYS 3 3 30854 1 . LYS 4 4 30854 1 . THR 5 5 30854 1 . PRO 6 6 30854 1 . SER 7 7 30854 1 . ALA 8 8 30854 1 . LYS 9 9 30854 1 . PHE 10 10 30854 1 . LYS 11 11 30854 1 . GLY 12 12 30854 1 . TYR 13 13 30854 1 . CYS 14 14 30854 1 . VAL 15 15 30854 1 . SER 16 16 30854 1 . SER 17 17 30854 1 . THR 18 18 30854 1 . ASN 19 19 30854 1 . CYS 20 20 30854 1 . LYS 21 21 30854 1 . ASN 22 22 30854 1 . VAL 23 23 30854 1 . CYS 24 24 30854 1 . ARG 25 25 30854 1 . THR 26 26 30854 1 . GLU 27 27 30854 1 . GLY 28 28 30854 1 . PHE 29 29 30854 1 . PRO 30 30 30854 1 . THR 31 31 30854 1 . GLY 32 32 30854 1 . SER 33 33 30854 1 . CYS 34 34 30854 1 . ASP 35 35 30854 1 . PHE 36 36 30854 1 . HIS 37 37 30854 1 . ILE 38 38 30854 1 . THR 39 39 30854 1 . SER 40 40 30854 1 . ARG 41 41 30854 1 . LYS 42 42 30854 1 . CYS 43 43 30854 1 . TYR 44 44 30854 1 . CYS 45 45 30854 1 . TYR 46 46 30854 1 . LYS 47 47 30854 1 . PRO 48 48 30854 1 . CYS 49 49 30854 1 . PRO 50 50 30854 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 30854 _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 . 3349 organism . 'Pinus sylvestris' 'Scots pine' . . Eukaryota Viridiplantae Pinus sylvestris . . . . . . . . . . . Def2 . 30854 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 30854 _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' . . 562 Escherichia coli . . . . . . . . . . 30854 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30854 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 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 'defensin-2, PsDef2' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30854 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 30854 _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' 20 . mM 30854 1 pH 4.5 . pH 30854 1 pressure 1 . atm 30854 1 temperature 308 . K 30854 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30854 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 30854 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30854 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30854 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30854 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30854 2 'structure calculation' . 30854 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30854 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30854 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30854 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 30854 _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 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 30854 _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' . 700 . . . 30854 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 30854 _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 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 5 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30854 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 30854 _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 . . . . . 30854 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30854 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30854 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 30854 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30854 1 2 '2D 1H-1H NOESY' . . . 30854 1 3 '2D 1H-15N HSQC' . . . 30854 1 4 '2D 1H-13C HSQC' . . . 30854 1 5 '3D HCACO' . . . 30854 1 6 '3D CBCA(CO)NH' . . . 30854 1 7 '3D HNCACB' . . . 30854 1 8 '3D 1H-15N NOESY' . . . 30854 1 9 '3D 1H-13C NOESY' . . . 30854 1 10 '3D HCCH-TOCSY' . . . 30854 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 ARG HA H 1 4.484 0.02 0 1 . . . . A 1 ARG HA . 30854 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.831 0.01 0 1 . . . . A 1 ARG HB2 . 30854 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.792 0.01 0 1 . . . . A 1 ARG HB3 . 30854 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.652 0.01 0 1 . . . . A 1 ARG HG2 . 30854 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.649 0.00 0 1 . . . . A 1 ARG HG3 . 30854 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.223 0.00 0 1 . . . . A 1 ARG HD2 . 30854 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.092 0.04 0 1 . . . . A 1 ARG HD3 . 30854 1 8 . 1 . 1 1 1 ARG HE H 1 7.228 0.00 0 1 . . . . A 1 ARG HE . 30854 1 9 . 1 . 1 1 1 ARG C C 13 171.811 0.00 0 1 . . . . A 1 ARG C . 30854 1 10 . 1 . 1 1 1 ARG CA C 13 56.242 0.16 0 1 . . . . A 1 ARG CA . 30854 1 11 . 1 . 1 1 1 ARG CB C 13 31.748 0.05 0 1 . . . . A 1 ARG CB . 30854 1 12 . 1 . 1 1 1 ARG CG C 13 27.481 0.02 0 1 . . . . A 1 ARG CG . 30854 1 13 . 1 . 1 1 1 ARG CD C 13 43.592 0.01 0 1 . . . . A 1 ARG CD . 30854 1 14 . 1 . 1 1 1 ARG N N 15 124.990 0.04 0 1 . . . . A 1 ARG N . 30854 1 15 . 1 . 1 1 1 ARG NE N 15 85.426 0.00 0 1 . . . . A 1 ARG NE . 30854 1 16 . 1 . 1 2 2 MET H H 1 8.463 0.01 0 1 . . . . A 2 MET H . 30854 1 17 . 1 . 1 2 2 MET HA H 1 5.120 0.01 0 1 . . . . A 2 MET HA . 30854 1 18 . 1 . 1 2 2 MET HB2 H 1 2.018 0.02 0 1 . . . . A 2 MET HB2 . 30854 1 19 . 1 . 1 2 2 MET HB3 H 1 1.800 0.02 0 1 . . . . A 2 MET HB3 . 30854 1 20 . 1 . 1 2 2 MET HG2 H 1 2.525 0.01 0 1 . . . . A 2 MET HG2 . 30854 1 21 . 1 . 1 2 2 MET HG3 H 1 2.510 0.01 0 1 . . . . A 2 MET HG3 . 30854 1 22 . 1 . 1 2 2 MET HE1 H 1 1.928 0.00 0 1 . . . . A 2 MET HE1 . 30854 1 23 . 1 . 1 2 2 MET HE2 H 1 1.928 0.00 0 1 . . . . A 2 MET HE2 . 30854 1 24 . 1 . 1 2 2 MET HE3 H 1 1.928 0.00 0 1 . . . . A 2 MET HE3 . 30854 1 25 . 1 . 1 2 2 MET C C 13 175.038 0.00 0 1 . . . . A 2 MET C . 30854 1 26 . 1 . 1 2 2 MET CA C 13 53.853 0.04 0 1 . . . . A 2 MET CA . 30854 1 27 . 1 . 1 2 2 MET CB C 13 34.051 0.14 0 1 . . . . A 2 MET CB . 30854 1 28 . 1 . 1 2 2 MET CG C 13 32.930 0.04 0 1 . . . . A 2 MET CG . 30854 1 29 . 1 . 1 2 2 MET CE C 13 17.164 0.10 0 1 . . . . A 2 MET CE . 30854 1 30 . 1 . 1 2 2 MET N N 15 120.810 0.03 0 1 . . . . A 2 MET N . 30854 1 31 . 1 . 1 3 3 CYS H H 1 9.327 0.01 0 1 . . . . A 3 CYS H . 30854 1 32 . 1 . 1 3 3 CYS HA H 1 4.991 0.01 0 1 . . . . A 3 CYS HA . 30854 1 33 . 1 . 1 3 3 CYS HB2 H 1 3.058 0.01 0 1 . . . . A 3 CYS HB2 . 30854 1 34 . 1 . 1 3 3 CYS HB3 H 1 2.944 0.02 0 1 . . . . A 3 CYS HB3 . 30854 1 35 . 1 . 1 3 3 CYS C C 13 176.091 0.00 0 1 . . . . A 3 CYS C . 30854 1 36 . 1 . 1 3 3 CYS CA C 13 60.078 0.04 0 1 . . . . A 3 CYS CA . 30854 1 37 . 1 . 1 3 3 CYS CB C 13 39.473 0.10 0 1 . . . . A 3 CYS CB . 30854 1 38 . 1 . 1 3 3 CYS N N 15 124.441 0.04 0 1 . . . . A 3 CYS N . 30854 1 39 . 1 . 1 4 4 LYS H H 1 8.545 0.01 0 1 . . . . A 4 LYS H . 30854 1 40 . 1 . 1 4 4 LYS HA H 1 4.829 0.02 0 1 . . . . A 4 LYS HA . 30854 1 41 . 1 . 1 4 4 LYS HB2 H 1 1.183 0.01 0 1 . . . . A 4 LYS HB2 . 30854 1 42 . 1 . 1 4 4 LYS HB3 H 1 1.107 0.01 0 1 . . . . A 4 LYS HB3 . 30854 1 43 . 1 . 1 4 4 LYS HG2 H 1 0.880 0.01 0 1 . . . . A 4 LYS HG2 . 30854 1 44 . 1 . 1 4 4 LYS HG3 H 1 0.679 0.03 0 1 . . . . A 4 LYS HG3 . 30854 1 45 . 1 . 1 4 4 LYS HD2 H 1 1.133 0.01 0 1 . . . . A 4 LYS HD2 . 30854 1 46 . 1 . 1 4 4 LYS HD3 H 1 0.930 0.01 0 1 . . . . A 4 LYS HD3 . 30854 1 47 . 1 . 1 4 4 LYS HE2 H 1 2.241 0.01 0 1 . . . . A 4 LYS HE2 . 30854 1 48 . 1 . 1 4 4 LYS HE3 H 1 2.184 0.02 0 1 . . . . A 4 LYS HE3 . 30854 1 49 . 1 . 1 4 4 LYS C C 13 173.489 0.00 0 1 . . . . A 4 LYS C . 30854 1 50 . 1 . 1 4 4 LYS CA C 13 54.650 0.06 0 1 . . . . A 4 LYS CA . 30854 1 51 . 1 . 1 4 4 LYS CB C 13 35.720 0.05 0 1 . . . . A 4 LYS CB . 30854 1 52 . 1 . 1 4 4 LYS CG C 13 23.723 0.03 0 1 . . . . A 4 LYS CG . 30854 1 53 . 1 . 1 4 4 LYS CD C 13 29.799 0.06 0 1 . . . . A 4 LYS CD . 30854 1 54 . 1 . 1 4 4 LYS CE C 13 41.460 0.06 0 1 . . . . A 4 LYS CE . 30854 1 55 . 1 . 1 4 4 LYS N N 15 123.719 0.06 0 1 . . . . A 4 LYS N . 30854 1 56 . 1 . 1 5 5 THR H H 1 8.901 0.01 0 1 . . . . A 5 THR H . 30854 1 57 . 1 . 1 5 5 THR HA H 1 4.812 0.01 0 1 . . . . A 5 THR HA . 30854 1 58 . 1 . 1 5 5 THR HB H 1 3.595 0.01 0 1 . . . . A 5 THR HB . 30854 1 59 . 1 . 1 5 5 THR HG21 H 1 1.129 0.01 0 1 . . . . A 5 THR HG21 . 30854 1 60 . 1 . 1 5 5 THR HG22 H 1 1.129 0.01 0 1 . . . . A 5 THR HG22 . 30854 1 61 . 1 . 1 5 5 THR HG23 H 1 1.129 0.01 0 1 . . . . A 5 THR HG23 . 30854 1 62 . 1 . 1 5 5 THR C C 13 175.617 0.00 0 1 . . . . A 5 THR C . 30854 1 63 . 1 . 1 5 5 THR CA C 13 59.367 0.02 0 1 . . . . A 5 THR CA . 30854 1 64 . 1 . 1 5 5 THR CB C 13 72.928 0.07 0 1 . . . . A 5 THR CB . 30854 1 65 . 1 . 1 5 5 THR CG2 C 13 20.848 0.32 0 1 . . . . A 5 THR CG2 . 30854 1 66 . 1 . 1 5 5 THR N N 15 120.798 0.05 0 1 . . . . A 5 THR N . 30854 1 67 . 1 . 1 6 6 PRO HA H 1 3.881 0.01 0 1 . . . . A 6 PRO HA . 30854 1 68 . 1 . 1 6 6 PRO HB2 H 1 1.933 0.11 0 1 . . . . A 6 PRO HB2 . 30854 1 69 . 1 . 1 6 6 PRO HB3 H 1 1.840 0.14 0 1 . . . . A 6 PRO HB3 . 30854 1 70 . 1 . 1 6 6 PRO HG2 H 1 1.920 0.00 0 1 . . . . A 6 PRO HG2 . 30854 1 71 . 1 . 1 6 6 PRO HG3 H 1 1.891 0.00 0 1 . . . . A 6 PRO HG3 . 30854 1 72 . 1 . 1 6 6 PRO HD2 H 1 3.711 0.10 0 1 . . . . A 6 PRO HD2 . 30854 1 73 . 1 . 1 6 6 PRO HD3 H 1 3.610 0.03 0 1 . . . . A 6 PRO HD3 . 30854 1 74 . 1 . 1 6 6 PRO CA C 13 63.228 0.16 0 1 . . . . A 6 PRO CA . 30854 1 75 . 1 . 1 6 6 PRO CB C 13 31.419 0.11 0 1 . . . . A 6 PRO CB . 30854 1 76 . 1 . 1 6 6 PRO CG C 13 27.358 0.10 0 1 . . . . A 6 PRO CG . 30854 1 77 . 1 . 1 6 6 PRO CD C 13 50.481 0.38 0 1 . . . . A 6 PRO CD . 30854 1 78 . 1 . 1 7 7 SER H H 1 7.702 0.01 0 1 . . . . A 7 SER H . 30854 1 79 . 1 . 1 7 7 SER HA H 1 4.307 0.02 0 1 . . . . A 7 SER HA . 30854 1 80 . 1 . 1 7 7 SER HB2 H 1 3.882 0.01 0 1 . . . . A 7 SER HB2 . 30854 1 81 . 1 . 1 7 7 SER HB3 H 1 3.299 0.01 0 1 . . . . A 7 SER HB3 . 30854 1 82 . 1 . 1 7 7 SER C C 13 176.544 0.00 0 1 . . . . A 7 SER C . 30854 1 83 . 1 . 1 7 7 SER CA C 13 58.554 0.04 0 1 . . . . A 7 SER CA . 30854 1 84 . 1 . 1 7 7 SER CB C 13 63.814 0.05 0 1 . . . . A 7 SER CB . 30854 1 85 . 1 . 1 7 7 SER N N 15 117.138 0.04 0 1 . . . . A 7 SER N . 30854 1 86 . 1 . 1 8 8 ALA H H 1 10.880 1.95 0 1 . . . . A 8 ALA H . 30854 1 87 . 1 . 1 8 8 ALA HA H 1 4.417 0.00 0 1 . . . . A 8 ALA HA . 30854 1 88 . 1 . 1 8 8 ALA HB1 H 1 1.450 0.00 0 1 . . . . A 8 ALA HB1 . 30854 1 89 . 1 . 1 8 8 ALA HB2 H 1 1.450 0.00 0 1 . . . . A 8 ALA HB2 . 30854 1 90 . 1 . 1 8 8 ALA HB3 H 1 1.450 0.00 0 1 . . . . A 8 ALA HB3 . 30854 1 91 . 1 . 1 8 8 ALA C C 13 176.611 0.00 0 1 . . . . A 8 ALA C . 30854 1 92 . 1 . 1 8 8 ALA CA C 13 53.235 0.22 0 1 . . . . A 8 ALA CA . 30854 1 93 . 1 . 1 8 8 ALA CB C 13 19.847 0.09 0 1 . . . . A 8 ALA CB . 30854 1 94 . 1 . 1 8 8 ALA N N 15 134.218 0.02 0 1 . . . . A 8 ALA N . 30854 1 95 . 1 . 1 9 9 LYS H H 1 8.100 0.01 0 1 . . . . A 9 LYS H . 30854 1 96 . 1 . 1 9 9 LYS HA H 1 4.229 0.01 0 1 . . . . A 9 LYS HA . 30854 1 97 . 1 . 1 9 9 LYS HB2 H 1 1.699 0.01 0 1 . . . . A 9 LYS HB2 . 30854 1 98 . 1 . 1 9 9 LYS HB3 H 1 1.624 0.01 0 1 . . . . A 9 LYS HB3 . 30854 1 99 . 1 . 1 9 9 LYS HG2 H 1 1.373 0.01 0 1 . . . . A 9 LYS HG2 . 30854 1 100 . 1 . 1 9 9 LYS HG3 H 1 1.250 0.03 0 1 . . . . A 9 LYS HG3 . 30854 1 101 . 1 . 1 9 9 LYS HD2 H 1 1.597 0.00 0 1 . . . . A 9 LYS HD2 . 30854 1 102 . 1 . 1 9 9 LYS HD3 H 1 1.599 0.01 0 1 . . . . A 9 LYS HD3 . 30854 1 103 . 1 . 1 9 9 LYS HE2 H 1 2.961 0.01 0 1 . . . . A 9 LYS HE2 . 30854 1 104 . 1 . 1 9 9 LYS HE3 H 1 2.926 0.01 0 1 . . . . A 9 LYS HE3 . 30854 1 105 . 1 . 1 9 9 LYS C C 13 179.015 0.00 0 1 . . . . A 9 LYS C . 30854 1 106 . 1 . 1 9 9 LYS CA C 13 56.455 0.06 0 1 . . . . A 9 LYS CA . 30854 1 107 . 1 . 1 9 9 LYS CB C 13 34.179 0.09 0 1 . . . . A 9 LYS CB . 30854 1 108 . 1 . 1 9 9 LYS CG C 13 25.296 0.08 0 1 . . . . A 9 LYS CG . 30854 1 109 . 1 . 1 9 9 LYS CD C 13 29.127 0.05 0 1 . . . . A 9 LYS CD . 30854 1 110 . 1 . 1 9 9 LYS CE C 13 42.162 0.06 0 1 . . . . A 9 LYS CE . 30854 1 111 . 1 . 1 9 9 LYS N N 15 116.786 0.03 0 1 . . . . A 9 LYS N . 30854 1 112 . 1 . 1 10 10 PHE H H 1 8.180 0.01 0 1 . . . . A 10 PHE H . 30854 1 113 . 1 . 1 10 10 PHE HA H 1 4.041 0.01 0 1 . . . . A 10 PHE HA . 30854 1 114 . 1 . 1 10 10 PHE HB2 H 1 2.948 0.01 0 1 . . . . A 10 PHE HB2 . 30854 1 115 . 1 . 1 10 10 PHE HB3 H 1 2.951 0.02 0 1 . . . . A 10 PHE HB3 . 30854 1 116 . 1 . 1 10 10 PHE HD1 H 1 7.066 0.02 0 1 . . . . A 10 PHE HD1 . 30854 1 117 . 1 . 1 10 10 PHE HD2 H 1 7.066 0.02 0 1 . . . . A 10 PHE HD2 . 30854 1 118 . 1 . 1 10 10 PHE HE1 H 1 7.522 0.01 0 1 . . . . A 10 PHE HE1 . 30854 1 119 . 1 . 1 10 10 PHE HE2 H 1 7.522 0.01 0 1 . . . . A 10 PHE HE2 . 30854 1 120 . 1 . 1 10 10 PHE HZ H 1 6.974 0.02 0 1 . . . . A 10 PHE HZ . 30854 1 121 . 1 . 1 10 10 PHE C C 13 176.969 0.00 0 1 . . . . A 10 PHE C . 30854 1 122 . 1 . 1 10 10 PHE CA C 13 59.801 0.12 0 1 . . . . A 10 PHE CA . 30854 1 123 . 1 . 1 10 10 PHE CB C 13 38.870 0.03 0 1 . . . . A 10 PHE CB . 30854 1 124 . 1 . 1 10 10 PHE CD2 C 13 132.628 0.00 0 1 . . . . A 10 PHE CD2 . 30854 1 125 . 1 . 1 10 10 PHE CE1 C 13 130.541 0.00 0 1 . . . . A 10 PHE CE1 . 30854 1 126 . 1 . 1 10 10 PHE CZ C 13 130.685 0.00 0 1 . . . . A 10 PHE CZ . 30854 1 127 . 1 . 1 10 10 PHE N N 15 122.247 0.02 0 1 . . . . A 10 PHE N . 30854 1 128 . 1 . 1 11 11 LYS H H 1 7.807 0.01 0 1 . . . . A 11 LYS H . 30854 1 129 . 1 . 1 11 11 LYS HA H 1 4.470 0.01 0 1 . . . . A 11 LYS HA . 30854 1 130 . 1 . 1 11 11 LYS HB2 H 1 1.645 0.01 0 1 . . . . A 11 LYS HB2 . 30854 1 131 . 1 . 1 11 11 LYS HB3 H 1 1.509 0.00 0 1 . . . . A 11 LYS HB3 . 30854 1 132 . 1 . 1 11 11 LYS HG2 H 1 1.316 0.01 0 1 . . . . A 11 LYS HG2 . 30854 1 133 . 1 . 1 11 11 LYS HG3 H 1 1.269 0.00 0 1 . . . . A 11 LYS HG3 . 30854 1 134 . 1 . 1 11 11 LYS HD2 H 1 1.541 0.01 0 1 . . . . A 11 LYS HD2 . 30854 1 135 . 1 . 1 11 11 LYS HD3 H 1 1.590 0.00 0 1 . . . . A 11 LYS HD3 . 30854 1 136 . 1 . 1 11 11 LYS HE2 H 1 2.938 0.01 0 1 . . . . A 11 LYS HE2 . 30854 1 137 . 1 . 1 11 11 LYS HE3 H 1 2.938 0.00 0 1 . . . . A 11 LYS HE3 . 30854 1 138 . 1 . 1 11 11 LYS C C 13 174.744 0.00 0 1 . . . . A 11 LYS C . 30854 1 139 . 1 . 1 11 11 LYS CA C 13 55.101 0.11 0 1 . . . . A 11 LYS CA . 30854 1 140 . 1 . 1 11 11 LYS CB C 13 34.314 0.05 0 1 . . . . A 11 LYS CB . 30854 1 141 . 1 . 1 11 11 LYS CG C 13 24.414 0.09 0 1 . . . . A 11 LYS CG . 30854 1 142 . 1 . 1 11 11 LYS CD C 13 28.869 0.05 0 1 . . . . A 11 LYS CD . 30854 1 143 . 1 . 1 11 11 LYS CE C 13 42.251 0.05 0 1 . . . . A 11 LYS CE . 30854 1 144 . 1 . 1 11 11 LYS N N 15 128.060 0.04 0 1 . . . . A 11 LYS N . 30854 1 145 . 1 . 1 12 12 GLY H H 1 8.023 0.01 0 1 . . . . A 12 GLY H . 30854 1 146 . 1 . 1 12 12 GLY HA2 H 1 3.971 0.02 0 1 . . . . A 12 GLY HA2 . 30854 1 147 . 1 . 1 12 12 GLY HA3 H 1 3.692 0.01 0 1 . . . . A 12 GLY HA3 . 30854 1 148 . 1 . 1 12 12 GLY C C 13 175.520 0.00 0 1 . . . . A 12 GLY C . 30854 1 149 . 1 . 1 12 12 GLY CA C 13 44.009 0.07 0 1 . . . . A 12 GLY CA . 30854 1 150 . 1 . 1 12 12 GLY N N 15 109.081 0.10 0 1 . . . . A 12 GLY N . 30854 1 151 . 1 . 1 13 13 TYR H H 1 8.269 0.02 0 1 . . . . A 13 TYR H . 30854 1 152 . 1 . 1 13 13 TYR HA H 1 4.599 0.01 0 1 . . . . A 13 TYR HA . 30854 1 153 . 1 . 1 13 13 TYR HB2 H 1 2.950 0.01 0 1 . . . . A 13 TYR HB2 . 30854 1 154 . 1 . 1 13 13 TYR HB3 H 1 2.833 0.01 0 1 . . . . A 13 TYR HB3 . 30854 1 155 . 1 . 1 13 13 TYR HD1 H 1 7.185 0.00 0 1 . . . . A 13 TYR HD1 . 30854 1 156 . 1 . 1 13 13 TYR HD2 H 1 7.185 0.00 0 1 . . . . A 13 TYR HD2 . 30854 1 157 . 1 . 1 13 13 TYR HE1 H 1 7.239 0.03 0 1 . . . . A 13 TYR HE1 . 30854 1 158 . 1 . 1 13 13 TYR HE2 H 1 7.239 0.03 0 1 . . . . A 13 TYR HE2 . 30854 1 159 . 1 . 1 13 13 TYR C C 13 173.471 0.00 0 1 . . . . A 13 TYR C . 30854 1 160 . 1 . 1 13 13 TYR CA C 13 57.980 0.13 0 1 . . . . A 13 TYR CA . 30854 1 161 . 1 . 1 13 13 TYR CB C 13 38.684 0.03 0 1 . . . . A 13 TYR CB . 30854 1 162 . 1 . 1 13 13 TYR CE1 C 13 119.925 0.00 0 1 . . . . A 13 TYR CE1 . 30854 1 163 . 1 . 1 13 13 TYR N N 15 118.803 0.05 0 1 . . . . A 13 TYR N . 30854 1 164 . 1 . 1 14 14 CYS H H 1 8.366 0.01 0 1 . . . . A 14 CYS H . 30854 1 165 . 1 . 1 14 14 CYS HA H 1 4.655 0.01 0 1 . . . . A 14 CYS HA . 30854 1 166 . 1 . 1 14 14 CYS HB2 H 1 2.865 0.02 0 1 . . . . A 14 CYS HB2 . 30854 1 167 . 1 . 1 14 14 CYS HB3 H 1 3.080 0.00 0 1 . . . . A 14 CYS HB3 . 30854 1 168 . 1 . 1 14 14 CYS C C 13 175.950 0.00 0 1 . . . . A 14 CYS C . 30854 1 169 . 1 . 1 14 14 CYS CA C 13 56.799 0.01 0 1 . . . . A 14 CYS CA . 30854 1 170 . 1 . 1 14 14 CYS CB C 13 38.812 0.00 0 1 . . . . A 14 CYS CB . 30854 1 171 . 1 . 1 14 14 CYS N N 15 126.379 0.05 0 1 . . . . A 14 CYS N . 30854 1 172 . 1 . 1 15 15 VAL H H 1 8.234 0.02 0 1 . . . . A 15 VAL H . 30854 1 173 . 1 . 1 15 15 VAL HA H 1 4.327 0.01 0 1 . . . . A 15 VAL HA . 30854 1 174 . 1 . 1 15 15 VAL HB H 1 2.229 0.02 0 1 . . . . A 15 VAL HB . 30854 1 175 . 1 . 1 15 15 VAL HG11 H 1 1.008 0.01 0 1 . . . . A 15 VAL HG11 . 30854 1 176 . 1 . 1 15 15 VAL HG12 H 1 1.008 0.01 0 1 . . . . A 15 VAL HG12 . 30854 1 177 . 1 . 1 15 15 VAL HG13 H 1 1.008 0.01 0 1 . . . . A 15 VAL HG13 . 30854 1 178 . 1 . 1 15 15 VAL HG21 H 1 0.999 0.00 0 1 . . . . A 15 VAL HG21 . 30854 1 179 . 1 . 1 15 15 VAL HG22 H 1 0.999 0.00 0 1 . . . . A 15 VAL HG22 . 30854 1 180 . 1 . 1 15 15 VAL HG23 H 1 0.999 0.00 0 1 . . . . A 15 VAL HG23 . 30854 1 181 . 1 . 1 15 15 VAL CA C 13 62.748 0.10 0 1 . . . . A 15 VAL CA . 30854 1 182 . 1 . 1 15 15 VAL CB C 13 33.291 0.05 0 1 . . . . A 15 VAL CB . 30854 1 183 . 1 . 1 15 15 VAL CG1 C 13 20.553 0.30 0 1 . . . . A 15 VAL CG1 . 30854 1 184 . 1 . 1 15 15 VAL CG2 C 13 21.048 0.11 0 1 . . . . A 15 VAL CG2 . 30854 1 185 . 1 . 1 15 15 VAL N N 15 122.974 0.00 0 1 . . . . A 15 VAL N . 30854 1 186 . 1 . 1 16 16 SER H H 1 8.000 0.01 0 1 . . . . A 16 SER H . 30854 1 187 . 1 . 1 16 16 SER HA H 1 4.475 0.01 0 1 . . . . A 16 SER HA . 30854 1 188 . 1 . 1 16 16 SER HB2 H 1 3.886 0.04 0 1 . . . . A 16 SER HB2 . 30854 1 189 . 1 . 1 16 16 SER HB3 H 1 3.844 0.02 0 1 . . . . A 16 SER HB3 . 30854 1 190 . 1 . 1 16 16 SER C C 13 175.404 0.00 0 1 . . . . A 16 SER C . 30854 1 191 . 1 . 1 16 16 SER CA C 13 55.597 0.04 0 1 . . . . A 16 SER CA . 30854 1 192 . 1 . 1 16 16 SER CB C 13 63.619 0.02 0 1 . . . . A 16 SER CB . 30854 1 193 . 1 . 1 16 16 SER N N 15 114.425 0.11 0 1 . . . . A 16 SER N . 30854 1 194 . 1 . 1 17 17 SER H H 1 9.532 0.00 0 1 . . . . A 17 SER H . 30854 1 195 . 1 . 1 17 17 SER HA H 1 4.306 0.01 0 1 . . . . A 17 SER HA . 30854 1 196 . 1 . 1 17 17 SER HB2 H 1 4.106 0.01 0 1 . . . . A 17 SER HB2 . 30854 1 197 . 1 . 1 17 17 SER HB3 H 1 3.836 0.01 0 1 . . . . A 17 SER HB3 . 30854 1 198 . 1 . 1 17 17 SER CA C 13 62.995 0.07 0 1 . . . . A 17 SER CA . 30854 1 199 . 1 . 1 17 17 SER N N 15 128.270 0.00 0 1 . . . . A 17 SER N . 30854 1 200 . 1 . 1 18 18 THR H H 1 8.226 0.01 0 1 . . . . A 18 THR H . 30854 1 201 . 1 . 1 18 18 THR HA H 1 3.925 0.03 0 1 . . . . A 18 THR HA . 30854 1 202 . 1 . 1 18 18 THR HB H 1 3.989 0.03 0 1 . . . . A 18 THR HB . 30854 1 203 . 1 . 1 18 18 THR HG21 H 1 1.240 0.01 0 1 . . . . A 18 THR HG21 . 30854 1 204 . 1 . 1 18 18 THR HG22 H 1 1.240 0.01 0 1 . . . . A 18 THR HG22 . 30854 1 205 . 1 . 1 18 18 THR HG23 H 1 1.240 0.01 0 1 . . . . A 18 THR HG23 . 30854 1 206 . 1 . 1 18 18 THR C C 13 175.664 0.00 0 1 . . . . A 18 THR C . 30854 1 207 . 1 . 1 18 18 THR CA C 13 66.558 0.04 0 1 . . . . A 18 THR CA . 30854 1 208 . 1 . 1 18 18 THR CB C 13 68.557 0.07 0 1 . . . . A 18 THR CB . 30854 1 209 . 1 . 1 18 18 THR CG2 C 13 21.885 0.12 0 1 . . . . A 18 THR CG2 . 30854 1 210 . 1 . 1 18 18 THR N N 15 119.090 0.06 0 1 . . . . A 18 THR N . 30854 1 211 . 1 . 1 19 19 ASN H H 1 7.741 0.01 0 1 . . . . A 19 ASN H . 30854 1 212 . 1 . 1 19 19 ASN HA H 1 4.587 0.02 0 1 . . . . A 19 ASN HA . 30854 1 213 . 1 . 1 19 19 ASN HB2 H 1 3.096 0.02 0 1 . . . . A 19 ASN HB2 . 30854 1 214 . 1 . 1 19 19 ASN HB3 H 1 2.998 0.02 0 1 . . . . A 19 ASN HB3 . 30854 1 215 . 1 . 1 19 19 ASN HD21 H 1 7.597 0.01 0 1 . . . . A 19 ASN HD21 . 30854 1 216 . 1 . 1 19 19 ASN HD22 H 1 7.020 0.01 0 1 . . . . A 19 ASN HD22 . 30854 1 217 . 1 . 1 19 19 ASN C C 13 175.386 0.00 0 1 . . . . A 19 ASN C . 30854 1 218 . 1 . 1 19 19 ASN CA C 13 56.277 0.05 0 1 . . . . A 19 ASN CA . 30854 1 219 . 1 . 1 19 19 ASN CB C 13 38.146 0.13 0 1 . . . . A 19 ASN CB . 30854 1 220 . 1 . 1 19 19 ASN N N 15 120.702 0.06 0 1 . . . . A 19 ASN N . 30854 1 221 . 1 . 1 19 19 ASN ND2 N 15 111.210 0.02 0 1 . . . . A 19 ASN ND2 . 30854 1 222 . 1 . 1 20 20 CYS H H 1 7.535 0.01 0 1 . . . . A 20 CYS H . 30854 1 223 . 1 . 1 20 20 CYS HA H 1 4.402 0.03 0 1 . . . . A 20 CYS HA . 30854 1 224 . 1 . 1 20 20 CYS HB2 H 1 2.790 0.03 0 1 . . . . A 20 CYS HB2 . 30854 1 225 . 1 . 1 20 20 CYS HB3 H 1 2.478 0.03 0 1 . . . . A 20 CYS HB3 . 30854 1 226 . 1 . 1 20 20 CYS C C 13 177.248 0.00 0 1 . . . . A 20 CYS C . 30854 1 227 . 1 . 1 20 20 CYS CA C 13 57.938 0.15 0 1 . . . . A 20 CYS CA . 30854 1 228 . 1 . 1 20 20 CYS CB C 13 36.125 0.09 0 1 . . . . A 20 CYS CB . 30854 1 229 . 1 . 1 20 20 CYS N N 15 117.008 0.03 0 1 . . . . A 20 CYS N . 30854 1 230 . 1 . 1 21 21 LYS H H 1 8.593 0.01 0 1 . . . . A 21 LYS H . 30854 1 231 . 1 . 1 21 21 LYS HA H 1 3.541 0.01 0 1 . . . . A 21 LYS HA . 30854 1 232 . 1 . 1 21 21 LYS HB2 H 1 2.097 0.01 0 1 . . . . A 21 LYS HB2 . 30854 1 233 . 1 . 1 21 21 LYS HB3 H 1 1.749 0.01 0 1 . . . . A 21 LYS HB3 . 30854 1 234 . 1 . 1 21 21 LYS HG2 H 1 1.593 0.01 0 1 . . . . A 21 LYS HG2 . 30854 1 235 . 1 . 1 21 21 LYS HG3 H 1 1.346 0.01 0 1 . . . . A 21 LYS HG3 . 30854 1 236 . 1 . 1 21 21 LYS HD2 H 1 1.825 0.01 0 1 . . . . A 21 LYS HD2 . 30854 1 237 . 1 . 1 21 21 LYS HD3 H 1 1.808 0.01 0 1 . . . . A 21 LYS HD3 . 30854 1 238 . 1 . 1 21 21 LYS HE2 H 1 3.131 0.02 0 1 . . . . A 21 LYS HE2 . 30854 1 239 . 1 . 1 21 21 LYS HE3 H 1 3.057 0.01 0 1 . . . . A 21 LYS HE3 . 30854 1 240 . 1 . 1 21 21 LYS C C 13 174.691 0.00 0 1 . . . . A 21 LYS C . 30854 1 241 . 1 . 1 21 21 LYS CA C 13 60.743 0.12 0 1 . . . . A 21 LYS CA . 30854 1 242 . 1 . 1 21 21 LYS CB C 13 31.696 0.04 0 1 . . . . A 21 LYS CB . 30854 1 243 . 1 . 1 21 21 LYS CG C 13 25.163 0.06 0 1 . . . . A 21 LYS CG . 30854 1 244 . 1 . 1 21 21 LYS CD C 13 29.972 0.07 0 1 . . . . A 21 LYS CD . 30854 1 245 . 1 . 1 21 21 LYS CE C 13 42.276 0.05 0 1 . . . . A 21 LYS CE . 30854 1 246 . 1 . 1 21 21 LYS N N 15 121.157 0.05 0 1 . . . . A 21 LYS N . 30854 1 247 . 1 . 1 22 22 ASN H H 1 7.985 0.01 0 1 . . . . A 22 ASN H . 30854 1 248 . 1 . 1 22 22 ASN HA H 1 4.405 0.03 0 1 . . . . A 22 ASN HA . 30854 1 249 . 1 . 1 22 22 ASN HB2 H 1 3.044 0.01 0 1 . . . . A 22 ASN HB2 . 30854 1 250 . 1 . 1 22 22 ASN HB3 H 1 2.918 0.01 0 1 . . . . A 22 ASN HB3 . 30854 1 251 . 1 . 1 22 22 ASN HD21 H 1 7.654 0.01 0 1 . . . . A 22 ASN HD21 . 30854 1 252 . 1 . 1 22 22 ASN HD22 H 1 6.897 0.01 0 1 . . . . A 22 ASN HD22 . 30854 1 253 . 1 . 1 22 22 ASN C C 13 177.898 0.00 0 1 . . . . A 22 ASN C . 30854 1 254 . 1 . 1 22 22 ASN CA C 13 56.331 0.00 0 1 . . . . A 22 ASN CA . 30854 1 255 . 1 . 1 22 22 ASN CB C 13 37.820 0.10 0 1 . . . . A 22 ASN CB . 30854 1 256 . 1 . 1 22 22 ASN N N 15 116.905 0.05 0 1 . . . . A 22 ASN N . 30854 1 257 . 1 . 1 22 22 ASN ND2 N 15 111.619 0.03 0 1 . . . . A 22 ASN ND2 . 30854 1 258 . 1 . 1 23 23 VAL H H 1 8.248 0.01 0 1 . . . . A 23 VAL H . 30854 1 259 . 1 . 1 23 23 VAL HA H 1 3.826 0.01 0 1 . . . . A 23 VAL HA . 30854 1 260 . 1 . 1 23 23 VAL HB H 1 2.341 0.01 0 1 . . . . A 23 VAL HB . 30854 1 261 . 1 . 1 23 23 VAL HG11 H 1 1.170 0.01 0 1 . . . . A 23 VAL HG11 . 30854 1 262 . 1 . 1 23 23 VAL HG12 H 1 1.170 0.01 0 1 . . . . A 23 VAL HG12 . 30854 1 263 . 1 . 1 23 23 VAL HG13 H 1 1.170 0.01 0 1 . . . . A 23 VAL HG13 . 30854 1 264 . 1 . 1 23 23 VAL HG21 H 1 1.066 0.02 0 1 . . . . A 23 VAL HG21 . 30854 1 265 . 1 . 1 23 23 VAL HG22 H 1 1.066 0.02 0 1 . . . . A 23 VAL HG22 . 30854 1 266 . 1 . 1 23 23 VAL HG23 H 1 1.066 0.02 0 1 . . . . A 23 VAL HG23 . 30854 1 267 . 1 . 1 23 23 VAL C C 13 178.571 0.00 0 1 . . . . A 23 VAL C . 30854 1 268 . 1 . 1 23 23 VAL CA C 13 67.003 0.05 0 1 . . . . A 23 VAL CA . 30854 1 269 . 1 . 1 23 23 VAL CB C 13 31.886 0.08 0 1 . . . . A 23 VAL CB . 30854 1 270 . 1 . 1 23 23 VAL CG1 C 13 22.819 0.35 0 1 . . . . A 23 VAL CG1 . 30854 1 271 . 1 . 1 23 23 VAL CG2 C 13 22.819 0.35 0 1 . . . . A 23 VAL CG2 . 30854 1 272 . 1 . 1 23 23 VAL N N 15 122.427 0.06 0 1 . . . . A 23 VAL N . 30854 1 273 . 1 . 1 24 24 CYS H H 1 9.194 0.01 0 1 . . . . A 24 CYS H . 30854 1 274 . 1 . 1 24 24 CYS HA H 1 4.528 0.02 0 1 . . . . A 24 CYS HA . 30854 1 275 . 1 . 1 24 24 CYS HB2 H 1 2.896 0.01 0 1 . . . . A 24 CYS HB2 . 30854 1 276 . 1 . 1 24 24 CYS HB3 H 1 3.071 0.00 0 1 . . . . A 24 CYS HB3 . 30854 1 277 . 1 . 1 24 24 CYS C C 13 180.111 0.00 0 1 . . . . A 24 CYS C . 30854 1 278 . 1 . 1 24 24 CYS CA C 13 59.858 0.06 0 1 . . . . A 24 CYS CA . 30854 1 279 . 1 . 1 24 24 CYS CB C 13 37.354 0.16 0 1 . . . . A 24 CYS CB . 30854 1 280 . 1 . 1 24 24 CYS N N 15 121.311 0.04 0 1 . . . . A 24 CYS N . 30854 1 281 . 1 . 1 25 25 ARG H H 1 8.405 0.01 0 1 . . . . A 25 ARG H . 30854 1 282 . 1 . 1 25 25 ARG HA H 1 5.085 0.02 0 1 . . . . A 25 ARG HA . 30854 1 283 . 1 . 1 25 25 ARG HB2 H 1 2.074 0.03 0 1 . . . . A 25 ARG HB2 . 30854 1 284 . 1 . 1 25 25 ARG HB3 H 1 2.062 0.01 0 1 . . . . A 25 ARG HB3 . 30854 1 285 . 1 . 1 25 25 ARG HG2 H 1 1.852 0.01 0 1 . . . . A 25 ARG HG2 . 30854 1 286 . 1 . 1 25 25 ARG HG3 H 1 1.528 0.02 0 1 . . . . A 25 ARG HG3 . 30854 1 287 . 1 . 1 25 25 ARG HD2 H 1 3.311 0.01 0 1 . . . . A 25 ARG HD2 . 30854 1 288 . 1 . 1 25 25 ARG HD3 H 1 3.243 0.01 0 1 . . . . A 25 ARG HD3 . 30854 1 289 . 1 . 1 25 25 ARG HE H 1 7.188 0.00 0 1 . . . . A 25 ARG HE . 30854 1 290 . 1 . 1 25 25 ARG C C 13 177.894 0.00 0 1 . . . . A 25 ARG C . 30854 1 291 . 1 . 1 25 25 ARG CA C 13 59.306 0.06 0 1 . . . . A 25 ARG CA . 30854 1 292 . 1 . 1 25 25 ARG CB C 13 29.678 0.08 0 1 . . . . A 25 ARG CB . 30854 1 293 . 1 . 1 25 25 ARG CG C 13 27.789 0.04 0 1 . . . . A 25 ARG CG . 30854 1 294 . 1 . 1 25 25 ARG CD C 13 43.642 0.06 0 1 . . . . A 25 ARG CD . 30854 1 295 . 1 . 1 25 25 ARG N N 15 121.738 0.04 0 1 . . . . A 25 ARG N . 30854 1 296 . 1 . 1 25 25 ARG NE N 15 84.229 0.00 0 1 . . . . A 25 ARG NE . 30854 1 297 . 1 . 1 26 26 THR H H 1 7.924 0.02 0 1 . . . . A 26 THR H . 30854 1 298 . 1 . 1 26 26 THR HA H 1 4.448 0.01 0 1 . . . . A 26 THR HA . 30854 1 299 . 1 . 1 26 26 THR HB H 1 4.486 0.01 0 1 . . . . A 26 THR HB . 30854 1 300 . 1 . 1 26 26 THR HG21 H 1 1.468 0.01 0 1 . . . . A 26 THR HG21 . 30854 1 301 . 1 . 1 26 26 THR HG22 H 1 1.468 0.01 0 1 . . . . A 26 THR HG22 . 30854 1 302 . 1 . 1 26 26 THR HG23 H 1 1.468 0.01 0 1 . . . . A 26 THR HG23 . 30854 1 303 . 1 . 1 26 26 THR C C 13 181.311 0.00 0 1 . . . . A 26 THR C . 30854 1 304 . 1 . 1 26 26 THR CA C 13 64.683 0.28 0 1 . . . . A 26 THR CA . 30854 1 305 . 1 . 1 26 26 THR CB C 13 69.233 0.08 0 1 . . . . A 26 THR CB . 30854 1 306 . 1 . 1 26 26 THR CG2 C 13 21.834 0.07 0 1 . . . . A 26 THR CG2 . 30854 1 307 . 1 . 1 26 26 THR N N 15 113.919 0.04 0 1 . . . . A 26 THR N . 30854 1 308 . 1 . 1 27 27 GLU H H 1 7.726 0.01 0 1 . . . . A 27 GLU H . 30854 1 309 . 1 . 1 27 27 GLU HA H 1 4.482 0.01 0 1 . . . . A 27 GLU HA . 30854 1 310 . 1 . 1 27 27 GLU HB2 H 1 2.715 0.03 0 1 . . . . A 27 GLU HB2 . 30854 1 311 . 1 . 1 27 27 GLU HB3 H 1 2.622 0.01 0 1 . . . . A 27 GLU HB3 . 30854 1 312 . 1 . 1 27 27 GLU HG2 H 1 2.551 0.01 0 1 . . . . A 27 GLU HG2 . 30854 1 313 . 1 . 1 27 27 GLU HG3 H 1 2.211 0.00 0 1 . . . . A 27 GLU HG3 . 30854 1 314 . 1 . 1 27 27 GLU C C 13 175.495 0.00 0 1 . . . . A 27 GLU C . 30854 1 315 . 1 . 1 27 27 GLU CA C 13 56.821 0.09 0 1 . . . . A 27 GLU CA . 30854 1 316 . 1 . 1 27 27 GLU CB C 13 31.286 0.08 0 1 . . . . A 27 GLU CB . 30854 1 317 . 1 . 1 27 27 GLU CG C 13 38.463 0.05 0 1 . . . . A 27 GLU CG . 30854 1 318 . 1 . 1 27 27 GLU N N 15 120.917 0.03 0 1 . . . . A 27 GLU N . 30854 1 319 . 1 . 1 28 28 GLY H H 1 7.754 0.01 0 1 . . . . A 28 GLY H . 30854 1 320 . 1 . 1 28 28 GLY HA2 H 1 4.138 0.00 0 1 . . . . A 28 GLY HA2 . 30854 1 321 . 1 . 1 28 28 GLY HA3 H 1 3.703 0.01 0 1 . . . . A 28 GLY HA3 . 30854 1 322 . 1 . 1 28 28 GLY C C 13 175.764 0.00 0 1 . . . . A 28 GLY C . 30854 1 323 . 1 . 1 28 28 GLY CA C 13 45.263 0.08 0 1 . . . . A 28 GLY CA . 30854 1 324 . 1 . 1 28 28 GLY N N 15 105.462 0.04 0 1 . . . . A 28 GLY N . 30854 1 325 . 1 . 1 29 29 PHE H H 1 8.173 0.01 0 1 . . . . A 29 PHE H . 30854 1 326 . 1 . 1 29 29 PHE HA H 1 4.972 0.03 0 1 . . . . A 29 PHE HA . 30854 1 327 . 1 . 1 29 29 PHE HB2 H 1 3.518 0.01 0 1 . . . . A 29 PHE HB2 . 30854 1 328 . 1 . 1 29 29 PHE HB3 H 1 2.654 0.01 0 1 . . . . A 29 PHE HB3 . 30854 1 329 . 1 . 1 29 29 PHE HD1 H 1 7.211 0.01 0 1 . . . . A 29 PHE HD1 . 30854 1 330 . 1 . 1 29 29 PHE HD2 H 1 7.211 0.01 0 1 . . . . A 29 PHE HD2 . 30854 1 331 . 1 . 1 29 29 PHE HE1 H 1 7.295 0.03 0 1 . . . . A 29 PHE HE1 . 30854 1 332 . 1 . 1 29 29 PHE HE2 H 1 7.295 0.03 0 1 . . . . A 29 PHE HE2 . 30854 1 333 . 1 . 1 29 29 PHE C C 13 174.066 0.00 0 1 . . . . A 29 PHE C . 30854 1 334 . 1 . 1 29 29 PHE CA C 13 55.405 0.06 0 1 . . . . A 29 PHE CA . 30854 1 335 . 1 . 1 29 29 PHE CB C 13 40.465 0.11 0 1 . . . . A 29 PHE CB . 30854 1 336 . 1 . 1 29 29 PHE CD1 C 13 129.906 0.00 0 1 . . . . A 29 PHE CD1 . 30854 1 337 . 1 . 1 29 29 PHE CE2 C 13 131.924 0.00 0 1 . . . . A 29 PHE CE2 . 30854 1 338 . 1 . 1 29 29 PHE N N 15 120.122 0.02 0 1 . . . . A 29 PHE N . 30854 1 339 . 1 . 1 30 30 PRO HA H 1 4.510 0.01 0 1 . . . . A 30 PRO HA . 30854 1 340 . 1 . 1 30 30 PRO HB2 H 1 2.417 0.01 0 1 . . . . A 30 PRO HB2 . 30854 1 341 . 1 . 1 30 30 PRO HB3 H 1 2.034 0.03 0 1 . . . . A 30 PRO HB3 . 30854 1 342 . 1 . 1 30 30 PRO HG2 H 1 1.919 0.01 0 1 . . . . A 30 PRO HG2 . 30854 1 343 . 1 . 1 30 30 PRO HG3 H 1 1.879 0.03 0 1 . . . . A 30 PRO HG3 . 30854 1 344 . 1 . 1 30 30 PRO HD2 H 1 4.803 0.02 0 1 . . . . A 30 PRO HD2 . 30854 1 345 . 1 . 1 30 30 PRO HD3 H 1 3.912 0.02 0 1 . . . . A 30 PRO HD3 . 30854 1 346 . 1 . 1 30 30 PRO CA C 13 64.106 0.09 0 1 . . . . A 30 PRO CA . 30854 1 347 . 1 . 1 30 30 PRO CB C 13 32.323 0.08 0 1 . . . . A 30 PRO CB . 30854 1 348 . 1 . 1 30 30 PRO CG C 13 27.773 0.05 0 1 . . . . A 30 PRO CG . 30854 1 349 . 1 . 1 30 30 PRO CD C 13 50.406 0.06 0 1 . . . . A 30 PRO CD . 30854 1 350 . 1 . 1 31 31 THR H H 1 7.414 0.01 0 1 . . . . A 31 THR H . 30854 1 351 . 1 . 1 31 31 THR HA H 1 4.594 0.01 0 1 . . . . A 31 THR HA . 30854 1 352 . 1 . 1 31 31 THR HB H 1 4.214 0.01 0 1 . . . . A 31 THR HB . 30854 1 353 . 1 . 1 31 31 THR HG21 H 1 1.015 0.00 0 1 . . . . A 31 THR HG21 . 30854 1 354 . 1 . 1 31 31 THR HG22 H 1 1.015 0.00 0 1 . . . . A 31 THR HG22 . 30854 1 355 . 1 . 1 31 31 THR HG23 H 1 1.015 0.00 0 1 . . . . A 31 THR HG23 . 30854 1 356 . 1 . 1 31 31 THR C C 13 176.944 0.00 0 1 . . . . A 31 THR C . 30854 1 357 . 1 . 1 31 31 THR CA C 13 60.073 0.07 0 1 . . . . A 31 THR CA . 30854 1 358 . 1 . 1 31 31 THR CB C 13 68.808 0.11 0 1 . . . . A 31 THR CB . 30854 1 359 . 1 . 1 31 31 THR CG2 C 13 19.786 0.10 0 1 . . . . A 31 THR CG2 . 30854 1 360 . 1 . 1 31 31 THR N N 15 108.124 0.05 0 1 . . . . A 31 THR N . 30854 1 361 . 1 . 1 32 32 GLY H H 1 7.929 0.01 0 1 . . . . A 32 GLY H . 30854 1 362 . 1 . 1 32 32 GLY HA2 H 1 4.957 0.02 0 1 . . . . A 32 GLY HA2 . 30854 1 363 . 1 . 1 32 32 GLY HA3 H 1 4.288 0.01 0 1 . . . . A 32 GLY HA3 . 30854 1 364 . 1 . 1 32 32 GLY C C 13 172.114 0.00 0 1 . . . . A 32 GLY C . 30854 1 365 . 1 . 1 32 32 GLY CA C 13 46.798 0.06 0 1 . . . . A 32 GLY CA . 30854 1 366 . 1 . 1 32 32 GLY N N 15 108.292 0.28 0 1 . . . . A 32 GLY N . 30854 1 367 . 1 . 1 33 33 SER H H 1 9.344 0.01 0 1 . . . . A 33 SER H . 30854 1 368 . 1 . 1 33 33 SER HA H 1 4.393 0.06 0 1 . . . . A 33 SER HA . 30854 1 369 . 1 . 1 33 33 SER HB2 H 1 3.868 0.01 0 1 . . . . A 33 SER HB2 . 30854 1 370 . 1 . 1 33 33 SER HB3 H 1 3.773 0.01 0 1 . . . . A 33 SER HB3 . 30854 1 371 . 1 . 1 33 33 SER C C 13 170.540 0.00 0 1 . . . . A 33 SER C . 30854 1 372 . 1 . 1 33 33 SER CA C 13 58.358 0.08 0 1 . . . . A 33 SER CA . 30854 1 373 . 1 . 1 33 33 SER CB C 13 65.242 0.12 0 1 . . . . A 33 SER CB . 30854 1 374 . 1 . 1 33 33 SER N N 15 112.304 0.02 0 1 . . . . A 33 SER N . 30854 1 375 . 1 . 1 34 34 CYS H H 1 8.245 0.01 0 1 . . . . A 34 CYS H . 30854 1 376 . 1 . 1 34 34 CYS HA H 1 5.151 0.01 0 1 . . . . A 34 CYS HA . 30854 1 377 . 1 . 1 34 34 CYS HB2 H 1 2.366 0.01 0 1 . . . . A 34 CYS HB2 . 30854 1 378 . 1 . 1 34 34 CYS HB3 H 1 2.117 0.01 0 1 . . . . A 34 CYS HB3 . 30854 1 379 . 1 . 1 34 34 CYS C C 13 173.599 0.00 0 1 . . . . A 34 CYS C . 30854 1 380 . 1 . 1 34 34 CYS CA C 13 52.618 0.27 0 1 . . . . A 34 CYS CA . 30854 1 381 . 1 . 1 34 34 CYS CB C 13 36.312 0.03 0 1 . . . . A 34 CYS CB . 30854 1 382 . 1 . 1 34 34 CYS N N 15 121.610 0.07 0 1 . . . . A 34 CYS N . 30854 1 383 . 1 . 1 35 35 ASP H H 1 8.793 0.01 0 1 . . . . A 35 ASP H . 30854 1 384 . 1 . 1 35 35 ASP HA H 1 4.872 0.02 0 1 . . . . A 35 ASP HA . 30854 1 385 . 1 . 1 35 35 ASP HB2 H 1 3.014 0.01 0 1 . . . . A 35 ASP HB2 . 30854 1 386 . 1 . 1 35 35 ASP HB3 H 1 2.630 0.01 0 1 . . . . A 35 ASP HB3 . 30854 1 387 . 1 . 1 35 35 ASP C C 13 174.448 0.00 0 1 . . . . A 35 ASP C . 30854 1 388 . 1 . 1 35 35 ASP CA C 13 53.255 0.04 0 1 . . . . A 35 ASP CA . 30854 1 389 . 1 . 1 35 35 ASP CB C 13 42.278 0.12 0 1 . . . . A 35 ASP CB . 30854 1 390 . 1 . 1 35 35 ASP N N 15 123.567 0.07 0 1 . . . . A 35 ASP N . 30854 1 391 . 1 . 1 36 36 PHE H H 1 8.564 0.02 0 1 . . . . A 36 PHE H . 30854 1 392 . 1 . 1 36 36 PHE HA H 1 4.456 0.01 0 1 . . . . A 36 PHE HA . 30854 1 393 . 1 . 1 36 36 PHE HB2 H 1 3.166 0.01 0 1 . . . . A 36 PHE HB2 . 30854 1 394 . 1 . 1 36 36 PHE HB3 H 1 2.842 0.01 0 1 . . . . A 36 PHE HB3 . 30854 1 395 . 1 . 1 36 36 PHE HD1 H 1 7.154 0.02 0 1 . . . . A 36 PHE HD1 . 30854 1 396 . 1 . 1 36 36 PHE HD2 H 1 7.154 0.02 0 1 . . . . A 36 PHE HD2 . 30854 1 397 . 1 . 1 36 36 PHE HE1 H 1 6.681 0.00 0 1 . . . . A 36 PHE HE1 . 30854 1 398 . 1 . 1 36 36 PHE HE2 H 1 6.681 0.00 0 1 . . . . A 36 PHE HE2 . 30854 1 399 . 1 . 1 36 36 PHE C C 13 175.939 0.00 0 1 . . . . A 36 PHE C . 30854 1 400 . 1 . 1 36 36 PHE CA C 13 58.983 0.06 0 1 . . . . A 36 PHE CA . 30854 1 401 . 1 . 1 36 36 PHE CB C 13 39.291 0.14 0 1 . . . . A 36 PHE CB . 30854 1 402 . 1 . 1 36 36 PHE CD2 C 13 131.627 0.00 0 1 . . . . A 36 PHE CD2 . 30854 1 403 . 1 . 1 36 36 PHE CE2 C 13 132.841 0.00 0 1 . . . . A 36 PHE CE2 . 30854 1 404 . 1 . 1 36 36 PHE N N 15 121.500 0.04 0 1 . . . . A 36 PHE N . 30854 1 405 . 1 . 1 37 37 HIS H H 1 8.472 0.01 0 1 . . . . A 37 HIS H . 30854 1 406 . 1 . 1 37 37 HIS HA H 1 4.606 0.01 0 1 . . . . A 37 HIS HA . 30854 1 407 . 1 . 1 37 37 HIS HB2 H 1 3.253 0.02 0 1 . . . . A 37 HIS HB2 . 30854 1 408 . 1 . 1 37 37 HIS HB3 H 1 3.096 0.02 0 1 . . . . A 37 HIS HB3 . 30854 1 409 . 1 . 1 37 37 HIS HE1 H 1 8.322 0.00 0 1 . . . . A 37 HIS HE1 . 30854 1 410 . 1 . 1 37 37 HIS C C 13 176.218 0.00 0 1 . . . . A 37 HIS C . 30854 1 411 . 1 . 1 37 37 HIS CA C 13 57.151 0.03 0 1 . . . . A 37 HIS CA . 30854 1 412 . 1 . 1 37 37 HIS CB C 13 29.247 0.07 0 1 . . . . A 37 HIS CB . 30854 1 413 . 1 . 1 37 37 HIS CE1 C 13 137.077 0.00 0 1 . . . . A 37 HIS CE1 . 30854 1 414 . 1 . 1 37 37 HIS N N 15 122.540 0.08 0 1 . . . . A 37 HIS N . 30854 1 415 . 1 . 1 38 38 ILE H H 1 8.548 0.00 0 1 . . . . A 38 ILE H . 30854 1 416 . 1 . 1 38 38 ILE HA H 1 3.705 0.01 0 1 . . . . A 38 ILE HA . 30854 1 417 . 1 . 1 38 38 ILE HB H 1 2.070 0.01 0 1 . . . . A 38 ILE HB . 30854 1 418 . 1 . 1 38 38 ILE HG12 H 1 1.121 0.01 0 1 . . . . A 38 ILE HG12 . 30854 1 419 . 1 . 1 38 38 ILE HG13 H 1 0.974 0.02 0 1 . . . . A 38 ILE HG13 . 30854 1 420 . 1 . 1 38 38 ILE HG21 H 1 0.955 0.00 0 1 . . . . A 38 ILE HG21 . 30854 1 421 . 1 . 1 38 38 ILE HG22 H 1 0.955 0.00 0 1 . . . . A 38 ILE HG22 . 30854 1 422 . 1 . 1 38 38 ILE HG23 H 1 0.955 0.00 0 1 . . . . A 38 ILE HG23 . 30854 1 423 . 1 . 1 38 38 ILE HD11 H 1 0.801 0.01 0 1 . . . . A 38 ILE HD11 . 30854 1 424 . 1 . 1 38 38 ILE HD12 H 1 0.801 0.01 0 1 . . . . A 38 ILE HD12 . 30854 1 425 . 1 . 1 38 38 ILE HD13 H 1 0.801 0.01 0 1 . . . . A 38 ILE HD13 . 30854 1 426 . 1 . 1 38 38 ILE C C 13 173.531 0.00 0 1 . . . . A 38 ILE C . 30854 1 427 . 1 . 1 38 38 ILE CA C 13 64.888 0.06 0 1 . . . . A 38 ILE CA . 30854 1 428 . 1 . 1 38 38 ILE CB C 13 37.020 0.03 0 1 . . . . A 38 ILE CB . 30854 1 429 . 1 . 1 38 38 ILE CG1 C 13 27.453 0.08 0 1 . . . . A 38 ILE CG1 . 30854 1 430 . 1 . 1 38 38 ILE CG2 C 13 17.871 0.02 0 1 . . . . A 38 ILE CG2 . 30854 1 431 . 1 . 1 38 38 ILE CD1 C 13 12.896 0.05 0 1 . . . . A 38 ILE CD1 . 30854 1 432 . 1 . 1 38 38 ILE N N 15 122.664 0.21 0 1 . . . . A 38 ILE N . 30854 1 433 . 1 . 1 39 39 THR H H 1 8.004 0.03 0 1 . . . . A 39 THR H . 30854 1 434 . 1 . 1 39 39 THR HA H 1 4.512 0.03 0 1 . . . . A 39 THR HA . 30854 1 435 . 1 . 1 39 39 THR HB H 1 4.431 0.01 0 1 . . . . A 39 THR HB . 30854 1 436 . 1 . 1 39 39 THR HG21 H 1 1.232 0.01 0 1 . . . . A 39 THR HG21 . 30854 1 437 . 1 . 1 39 39 THR HG22 H 1 1.232 0.01 0 1 . . . . A 39 THR HG22 . 30854 1 438 . 1 . 1 39 39 THR HG23 H 1 1.232 0.01 0 1 . . . . A 39 THR HG23 . 30854 1 439 . 1 . 1 39 39 THR C C 13 175.885 0.00 0 1 . . . . A 39 THR C . 30854 1 440 . 1 . 1 39 39 THR CA C 13 62.231 0.07 0 1 . . . . A 39 THR CA . 30854 1 441 . 1 . 1 39 39 THR CB C 13 69.754 0.03 0 1 . . . . A 39 THR CB . 30854 1 442 . 1 . 1 39 39 THR CG2 C 13 22.188 0.04 0 1 . . . . A 39 THR CG2 . 30854 1 443 . 1 . 1 39 39 THR N N 15 110.987 0.05 0 1 . . . . A 39 THR N . 30854 1 444 . 1 . 1 40 40 SER H H 1 7.781 0.01 0 1 . . . . A 40 SER H . 30854 1 445 . 1 . 1 40 40 SER HA H 1 4.618 0.01 0 1 . . . . A 40 SER HA . 30854 1 446 . 1 . 1 40 40 SER HB2 H 1 3.841 0.00 0 1 . . . . A 40 SER HB2 . 30854 1 447 . 1 . 1 40 40 SER HB3 H 1 3.829 0.00 0 1 . . . . A 40 SER HB3 . 30854 1 448 . 1 . 1 40 40 SER C C 13 174.403 0.00 0 1 . . . . A 40 SER C . 30854 1 449 . 1 . 1 40 40 SER CA C 13 57.754 0.03 0 1 . . . . A 40 SER CA . 30854 1 450 . 1 . 1 40 40 SER CB C 13 64.169 0.05 0 1 . . . . A 40 SER CB . 30854 1 451 . 1 . 1 40 40 SER N N 15 115.670 0.04 0 1 . . . . A 40 SER N . 30854 1 452 . 1 . 1 41 41 ARG H H 1 8.113 0.01 0 1 . . . . A 41 ARG H . 30854 1 453 . 1 . 1 41 41 ARG HA H 1 4.550 0.01 0 1 . . . . A 41 ARG HA . 30854 1 454 . 1 . 1 41 41 ARG HB2 H 1 1.850 0.00 0 1 . . . . A 41 ARG HB2 . 30854 1 455 . 1 . 1 41 41 ARG HB3 H 1 1.754 0.02 0 1 . . . . A 41 ARG HB3 . 30854 1 456 . 1 . 1 41 41 ARG HG2 H 1 1.429 0.01 0 1 . . . . A 41 ARG HG2 . 30854 1 457 . 1 . 1 41 41 ARG HG3 H 1 1.550 0.03 0 1 . . . . A 41 ARG HG3 . 30854 1 458 . 1 . 1 41 41 ARG HD2 H 1 3.040 0.01 0 1 . . . . A 41 ARG HD2 . 30854 1 459 . 1 . 1 41 41 ARG HD3 H 1 3.079 0.01 0 1 . . . . A 41 ARG HD3 . 30854 1 460 . 1 . 1 41 41 ARG HE H 1 6.984 0.00 0 1 . . . . A 41 ARG HE . 30854 1 461 . 1 . 1 41 41 ARG C C 13 173.270 0.00 0 1 . . . . A 41 ARG C . 30854 1 462 . 1 . 1 41 41 ARG CA C 13 56.655 0.07 0 1 . . . . A 41 ARG CA . 30854 1 463 . 1 . 1 41 41 ARG CB C 13 30.430 0.14 0 1 . . . . A 41 ARG CB . 30854 1 464 . 1 . 1 41 41 ARG CG C 13 27.872 0.05 0 1 . . . . A 41 ARG CG . 30854 1 465 . 1 . 1 41 41 ARG CD C 13 43.837 0.05 0 1 . . . . A 41 ARG CD . 30854 1 466 . 1 . 1 41 41 ARG N N 15 119.385 0.03 0 1 . . . . A 41 ARG N . 30854 1 467 . 1 . 1 41 41 ARG NE N 15 84.588 0.00 0 1 . . . . A 41 ARG NE . 30854 1 468 . 1 . 1 42 42 LYS H H 1 8.149 0.02 0 1 . . . . A 42 LYS H . 30854 1 469 . 1 . 1 42 42 LYS HA H 1 4.545 0.01 0 1 . . . . A 42 LYS HA . 30854 1 470 . 1 . 1 42 42 LYS HB2 H 1 1.471 0.02 0 1 . . . . A 42 LYS HB2 . 30854 1 471 . 1 . 1 42 42 LYS HB3 H 1 1.716 0.05 0 1 . . . . A 42 LYS HB3 . 30854 1 472 . 1 . 1 42 42 LYS HG2 H 1 1.370 0.03 0 1 . . . . A 42 LYS HG2 . 30854 1 473 . 1 . 1 42 42 LYS HG3 H 1 1.201 0.05 0 1 . . . . A 42 LYS HG3 . 30854 1 474 . 1 . 1 42 42 LYS HD2 H 1 1.891 0.00 0 1 . . . . A 42 LYS HD2 . 30854 1 475 . 1 . 1 42 42 LYS HD3 H 1 1.595 0.03 0 1 . . . . A 42 LYS HD3 . 30854 1 476 . 1 . 1 42 42 LYS HE2 H 1 2.911 0.01 0 1 . . . . A 42 LYS HE2 . 30854 1 477 . 1 . 1 42 42 LYS HE3 H 1 2.900 0.00 0 1 . . . . A 42 LYS HE3 . 30854 1 478 . 1 . 1 42 42 LYS C C 13 175.895 0.00 0 1 . . . . A 42 LYS C . 30854 1 479 . 1 . 1 42 42 LYS CA C 13 54.555 0.07 0 1 . . . . A 42 LYS CA . 30854 1 480 . 1 . 1 42 42 LYS CB C 13 36.008 0.05 0 1 . . . . A 42 LYS CB . 30854 1 481 . 1 . 1 42 42 LYS CG C 13 24.815 0.07 0 1 . . . . A 42 LYS CG . 30854 1 482 . 1 . 1 42 42 LYS CD C 13 28.830 0.07 0 1 . . . . A 42 LYS CD . 30854 1 483 . 1 . 1 42 42 LYS CE C 13 42.070 0.04 0 1 . . . . A 42 LYS CE . 30854 1 484 . 1 . 1 42 42 LYS N N 15 122.039 0.05 0 1 . . . . A 42 LYS N . 30854 1 485 . 1 . 1 43 43 CYS H H 1 8.933 0.01 0 1 . . . . A 43 CYS H . 30854 1 486 . 1 . 1 43 43 CYS HA H 1 4.615 0.01 0 1 . . . . A 43 CYS HA . 30854 1 487 . 1 . 1 43 43 CYS HB2 H 1 2.018 0.01 0 1 . . . . A 43 CYS HB2 . 30854 1 488 . 1 . 1 43 43 CYS HB3 H 1 1.669 0.02 0 1 . . . . A 43 CYS HB3 . 30854 1 489 . 1 . 1 43 43 CYS C C 13 174.627 0.00 0 1 . . . . A 43 CYS C . 30854 1 490 . 1 . 1 43 43 CYS CA C 13 55.636 0.31 0 1 . . . . A 43 CYS CA . 30854 1 491 . 1 . 1 43 43 CYS CB C 13 35.836 0.00 0 1 . . . . A 43 CYS CB . 30854 1 492 . 1 . 1 43 43 CYS N N 15 119.566 0.06 0 1 . . . . A 43 CYS N . 30854 1 493 . 1 . 1 44 44 TYR H H 1 8.461 0.01 0 1 . . . . A 44 TYR H . 30854 1 494 . 1 . 1 44 44 TYR HA H 1 4.417 0.01 0 1 . . . . A 44 TYR HA . 30854 1 495 . 1 . 1 44 44 TYR HB2 H 1 2.855 0.01 0 1 . . . . A 44 TYR HB2 . 30854 1 496 . 1 . 1 44 44 TYR HB3 H 1 2.200 0.01 0 1 . . . . A 44 TYR HB3 . 30854 1 497 . 1 . 1 44 44 TYR HD1 H 1 7.176 0.02 0 1 . . . . A 44 TYR HD1 . 30854 1 498 . 1 . 1 44 44 TYR HD2 H 1 7.176 0.02 0 1 . . . . A 44 TYR HD2 . 30854 1 499 . 1 . 1 44 44 TYR HE1 H 1 6.821 0.09 0 1 . . . . A 44 TYR HE1 . 30854 1 500 . 1 . 1 44 44 TYR HE2 H 1 6.821 0.09 0 1 . . . . A 44 TYR HE2 . 30854 1 501 . 1 . 1 44 44 TYR C C 13 175.042 0.00 0 1 . . . . A 44 TYR C . 30854 1 502 . 1 . 1 44 44 TYR CA C 13 57.650 0.09 0 1 . . . . A 44 TYR CA . 30854 1 503 . 1 . 1 44 44 TYR CB C 13 41.373 0.05 0 1 . . . . A 44 TYR CB . 30854 1 504 . 1 . 1 44 44 TYR CD2 C 13 132.761 0.00 0 1 . . . . A 44 TYR CD2 . 30854 1 505 . 1 . 1 44 44 TYR CE1 C 13 118.369 0.00 0 1 . . . . A 44 TYR CE1 . 30854 1 506 . 1 . 1 44 44 TYR N N 15 129.255 0.29 0 1 . . . . A 44 TYR N . 30854 1 507 . 1 . 1 45 45 CYS H H 1 8.735 0.01 0 1 . . . . A 45 CYS H . 30854 1 508 . 1 . 1 45 45 CYS HA H 1 5.195 0.01 0 1 . . . . A 45 CYS HA . 30854 1 509 . 1 . 1 45 45 CYS HB2 H 1 2.213 0.01 0 1 . . . . A 45 CYS HB2 . 30854 1 510 . 1 . 1 45 45 CYS HB3 H 1 1.022 0.02 0 1 . . . . A 45 CYS HB3 . 30854 1 511 . 1 . 1 45 45 CYS C C 13 172.634 0.00 0 1 . . . . A 45 CYS C . 30854 1 512 . 1 . 1 45 45 CYS CA C 13 51.200 0.07 0 1 . . . . A 45 CYS CA . 30854 1 513 . 1 . 1 45 45 CYS CB C 13 35.782 0.03 0 1 . . . . A 45 CYS CB . 30854 1 514 . 1 . 1 45 45 CYS N N 15 118.604 0.04 0 1 . . . . A 45 CYS N . 30854 1 515 . 1 . 1 46 46 TYR H H 1 8.155 0.01 0 1 . . . . A 46 TYR H . 30854 1 516 . 1 . 1 46 46 TYR HA H 1 5.566 0.01 0 1 . . . . A 46 TYR HA . 30854 1 517 . 1 . 1 46 46 TYR HB2 H 1 2.661 0.01 0 1 . . . . A 46 TYR HB2 . 30854 1 518 . 1 . 1 46 46 TYR HB3 H 1 2.576 0.01 0 1 . . . . A 46 TYR HB3 . 30854 1 519 . 1 . 1 46 46 TYR HD1 H 1 6.714 0.03 0 1 . . . . A 46 TYR HD1 . 30854 1 520 . 1 . 1 46 46 TYR HD2 H 1 6.714 0.03 0 1 . . . . A 46 TYR HD2 . 30854 1 521 . 1 . 1 46 46 TYR HE1 H 1 6.677 0.01 0 1 . . . . A 46 TYR HE1 . 30854 1 522 . 1 . 1 46 46 TYR HE2 H 1 6.677 0.00 0 1 . . . . A 46 TYR HE2 . 30854 1 523 . 1 . 1 46 46 TYR C C 13 174.096 0.00 0 1 . . . . A 46 TYR C . 30854 1 524 . 1 . 1 46 46 TYR CA C 13 56.364 0.07 0 1 . . . . A 46 TYR CA . 30854 1 525 . 1 . 1 46 46 TYR CB C 13 42.281 0.08 0 1 . . . . A 46 TYR CB . 30854 1 526 . 1 . 1 46 46 TYR CD2 C 13 132.841 0.00 0 1 . . . . A 46 TYR CD2 . 30854 1 527 . 1 . 1 46 46 TYR CE1 C 13 118.385 0.00 0 1 . . . . A 46 TYR CE1 . 30854 1 528 . 1 . 1 46 46 TYR N N 15 119.656 0.06 0 1 . . . . A 46 TYR N . 30854 1 529 . 1 . 1 47 47 LYS H H 1 8.543 0.01 0 1 . . . . A 47 LYS H . 30854 1 530 . 1 . 1 47 47 LYS HA H 1 4.924 0.01 0 1 . . . . A 47 LYS HA . 30854 1 531 . 1 . 1 47 47 LYS HB2 H 1 2.125 0.02 0 1 . . . . A 47 LYS HB2 . 30854 1 532 . 1 . 1 47 47 LYS HB3 H 1 2.047 0.01 0 1 . . . . A 47 LYS HB3 . 30854 1 533 . 1 . 1 47 47 LYS HG2 H 1 1.358 0.00 0 1 . . . . A 47 LYS HG2 . 30854 1 534 . 1 . 1 47 47 LYS HG3 H 1 1.353 0.00 0 1 . . . . A 47 LYS HG3 . 30854 1 535 . 1 . 1 47 47 LYS HD2 H 1 1.610 0.02 0 1 . . . . A 47 LYS HD2 . 30854 1 536 . 1 . 1 47 47 LYS HD3 H 1 1.590 0.01 0 1 . . . . A 47 LYS HD3 . 30854 1 537 . 1 . 1 47 47 LYS HE2 H 1 2.911 0.01 0 1 . . . . A 47 LYS HE2 . 30854 1 538 . 1 . 1 47 47 LYS HE3 H 1 2.899 0.01 0 1 . . . . A 47 LYS HE3 . 30854 1 539 . 1 . 1 47 47 LYS C C 13 174.602 0.00 0 1 . . . . A 47 LYS C . 30854 1 540 . 1 . 1 47 47 LYS CA C 13 53.865 0.09 0 1 . . . . A 47 LYS CA . 30854 1 541 . 1 . 1 47 47 LYS CB C 13 35.218 0.16 0 1 . . . . A 47 LYS CB . 30854 1 542 . 1 . 1 47 47 LYS CG C 13 22.813 0.02 0 1 . . . . A 47 LYS CG . 30854 1 543 . 1 . 1 47 47 LYS CD C 13 29.809 0.02 0 1 . . . . A 47 LYS CD . 30854 1 544 . 1 . 1 47 47 LYS CE C 13 42.214 0.02 0 1 . . . . A 47 LYS CE . 30854 1 545 . 1 . 1 47 47 LYS N N 15 115.742 0.03 0 1 . . . . A 47 LYS N . 30854 1 546 . 1 . 1 48 48 PRO HA H 1 5.084 0.01 0 1 . . . . A 48 PRO HA . 30854 1 547 . 1 . 1 48 48 PRO HB2 H 1 2.380 0.01 0 1 . . . . A 48 PRO HB2 . 30854 1 548 . 1 . 1 48 48 PRO HB3 H 1 1.942 0.01 0 1 . . . . A 48 PRO HB3 . 30854 1 549 . 1 . 1 48 48 PRO HG2 H 1 2.100 0.01 0 1 . . . . A 48 PRO HG2 . 30854 1 550 . 1 . 1 48 48 PRO HG3 H 1 1.849 0.01 0 1 . . . . A 48 PRO HG3 . 30854 1 551 . 1 . 1 48 48 PRO HD2 H 1 3.811 0.01 0 1 . . . . A 48 PRO HD2 . 30854 1 552 . 1 . 1 48 48 PRO HD3 H 1 3.717 0.01 0 1 . . . . A 48 PRO HD3 . 30854 1 553 . 1 . 1 48 48 PRO CA C 13 63.363 0.28 0 1 . . . . A 48 PRO CA . 30854 1 554 . 1 . 1 48 48 PRO CB C 13 31.922 0.12 0 1 . . . . A 48 PRO CB . 30854 1 555 . 1 . 1 48 48 PRO CG C 13 27.774 0.23 0 1 . . . . A 48 PRO CG . 30854 1 556 . 1 . 1 48 48 PRO CD C 13 51.110 0.04 0 1 . . . . A 48 PRO CD . 30854 1 557 . 1 . 1 49 49 CYS H H 1 8.850 0.01 0 1 . . . . A 49 CYS H . 30854 1 558 . 1 . 1 49 49 CYS HA H 1 4.967 0.01 0 1 . . . . A 49 CYS HA . 30854 1 559 . 1 . 1 49 49 CYS HB2 H 1 3.302 0.02 0 1 . . . . A 49 CYS HB2 . 30854 1 560 . 1 . 1 49 49 CYS HB3 H 1 3.090 0.00 0 1 . . . . A 49 CYS HB3 . 30854 1 561 . 1 . 1 49 49 CYS C C 13 176.753 0.00 0 1 . . . . A 49 CYS C . 30854 1 562 . 1 . 1 49 49 CYS CA C 13 53.442 0.04 0 1 . . . . A 49 CYS CA . 30854 1 563 . 1 . 1 49 49 CYS CB C 13 42.438 0.08 0 1 . . . . A 49 CYS CB . 30854 1 564 . 1 . 1 49 49 CYS N N 15 121.970 0.04 0 1 . . . . A 49 CYS N . 30854 1 565 . 1 . 1 50 50 PRO HA H 1 4.272 0.02 0 1 . . . . A 50 PRO HA . 30854 1 566 . 1 . 1 50 50 PRO HB2 H 1 2.257 0.00 0 1 . . . . A 50 PRO HB2 . 30854 1 567 . 1 . 1 50 50 PRO HB3 H 1 1.925 0.02 0 1 . . . . A 50 PRO HB3 . 30854 1 568 . 1 . 1 50 50 PRO HG2 H 1 1.979 0.01 0 1 . . . . A 50 PRO HG2 . 30854 1 569 . 1 . 1 50 50 PRO HG3 H 1 1.975 0.00 0 1 . . . . A 50 PRO HG3 . 30854 1 570 . 1 . 1 50 50 PRO HD2 H 1 3.727 0.01 0 1 . . . . A 50 PRO HD2 . 30854 1 571 . 1 . 1 50 50 PRO HD3 H 1 3.701 0.01 0 1 . . . . A 50 PRO HD3 . 30854 1 572 . 1 . 1 50 50 PRO CA C 13 65.240 0.10 0 1 . . . . A 50 PRO CA . 30854 1 573 . 1 . 1 50 50 PRO CB C 13 32.095 0.06 0 1 . . . . A 50 PRO CB . 30854 1 574 . 1 . 1 50 50 PRO CG C 13 27.593 0.04 0 1 . . . . A 50 PRO CG . 30854 1 575 . 1 . 1 50 50 PRO CD C 13 50.483 0.04 0 1 . . . . A 50 PRO CD . 30854 1 stop_ save_