data_17430 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17430 _Entry.Title ; Spatial structure of antimicrobial peptide Arenicin-2 dimer in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-27 _Entry.Accession_date 2011-01-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Zakhar Shenkarev . O. . 17430 2 Kirill Trunov . I. . 17430 3 Alexander Paramonov . S. . 17430 4 Alexander Arseniev . S. . 17430 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17430 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 17430 arenicin . 17430 beta-hairpin . 17430 NMR . 17430 oligomerization . 17430 'pore forming peptide' . 17430 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17430 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 17430 '15N chemical shifts' 56 17430 '1H chemical shifts' 343 17430 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 . . 2012-03-09 2011-01-27 update BMRB 'update entry citation' 17430 1 . . 2011-06-07 2011-01-27 original author 'original release' 17430 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L8X 'BMRB Entry Tracking System' 17430 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17430 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21627330 _Citation.Full_citation . _Citation.Title 'Molecular mechanism of action of -hairpin antimicrobial peptide arenicin: oligomeric structure in dodecylphosphocholine micelles and pore formation in planar lipid bilayers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 50 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6255 _Citation.Page_last 6265 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Zakhar Shenkarev . O. . 17430 1 2 Sergey Balandin . V. . 17430 1 3 Kirill Trunov . I. . 17430 1 4 Alexander Paramonov . S. . 17430 1 5 Stanislav Sukhanov . V. . 17430 1 6 Leonid Barsukov . I. . 17430 1 7 Alexander Arseniev . S. . 17430 1 8 Tatiana Ovchinnikova . V. . 17430 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17430 _Assembly.ID 1 _Assembly.Name 'Arenicin-2 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Arenicin-2-1 1 $Arenicin-2 A . yes native no no . . . 17430 1 2 Arenicin-2-2 1 $Arenicin-2 B . yes native no no . . . 17430 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_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_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 20 20 SG . . . . . . . . . . 17430 1 2 disulfide single . 2 . 1 CYS 3 3 SG . 2 . 1 CYS 20 20 SG . . . . . . . . . . 17430 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Arenicin-2 _Entity.Sf_category entity _Entity.Sf_framecode Arenicin-2 _Entity.Entry_ID 17430 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Arenicin-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RWCVYAYVRIRGVLVRYRRC W ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2780.392 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15115 . antimicrobial_peptide . . . . . 100.00 21 100.00 100.00 8.69e-04 . . . . 17430 1 2 no PDB 2JNI . "Spatial Structure Of Antimicrobial Peptide Arenicin-2 In Aqueous Solution" . . . . . 100.00 21 100.00 100.00 8.69e-04 . . . . 17430 1 3 no PDB 2L8X . "Spatial Structure Of Antimicrobial Peptide Arenicin-2 Dimer In Dpc Micelles" . . . . . 100.00 21 100.00 100.00 8.69e-04 . . . . 17430 1 4 no GB AAV65143 . "preproarenicin-2 [Arenicola marina]" . . . . . 100.00 202 100.00 100.00 7.84e-05 . . . . 17430 1 5 no SP Q5SC59 . "RecName: Full=Arenicin-2; Flags: Precursor [Arenicola marina]" . . . . . 100.00 202 100.00 100.00 7.84e-05 . . . . 17430 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 17430 1 2 . TRP . 17430 1 3 . CYS . 17430 1 4 . VAL . 17430 1 5 . TYR . 17430 1 6 . ALA . 17430 1 7 . TYR . 17430 1 8 . VAL . 17430 1 9 . ARG . 17430 1 10 . ILE . 17430 1 11 . ARG . 17430 1 12 . GLY . 17430 1 13 . VAL . 17430 1 14 . LEU . 17430 1 15 . VAL . 17430 1 16 . ARG . 17430 1 17 . TYR . 17430 1 18 . ARG . 17430 1 19 . ARG . 17430 1 20 . CYS . 17430 1 21 . TRP . 17430 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 17430 1 . TRP 2 2 17430 1 . CYS 3 3 17430 1 . VAL 4 4 17430 1 . TYR 5 5 17430 1 . ALA 6 6 17430 1 . TYR 7 7 17430 1 . VAL 8 8 17430 1 . ARG 9 9 17430 1 . ILE 10 10 17430 1 . ARG 11 11 17430 1 . GLY 12 12 17430 1 . VAL 13 13 17430 1 . LEU 14 14 17430 1 . VAL 15 15 17430 1 . ARG 16 16 17430 1 . TYR 17 17 17430 1 . ARG 18 18 17430 1 . ARG 19 19 17430 1 . CYS 20 20 17430 1 . TRP 21 21 17430 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 17430 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Arenicin-2 . 6344 organism . 'Arenicola marina' lugworm . . Eukaryota Metazoa Arenicola marina . . . . . . . . . . . . . . . . . . . . . 17430 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 17430 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Arenicin-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Bl-21 De3 . . . . . . . . . . . . . . Pet . . . . . . 17430 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17430 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Arenicin-2 '[U-100% 13C; U-100% 15N]' . . 1 $Arenicin-2 . . 1.2 . . mM . . . . 17430 1 2 'Dodecil phosphocholine' [U-2H] . . . . . . 120 . . mM . . . . 17430 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17430 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17430 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Arenicin-2 '[U-100% 15N]' . . 1 $Arenicin-2 . . 1.2 . . mM . . . . 17430 2 2 'Dodecil phosphocholine' [U-2H] . . . . . . 120 . . mM . . . . 17430 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17430 2 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17430 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17430 _Sample.ID 3 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Arenicin-2 '[U-100% 13C; U-100% 15N]' . . 1 $Arenicin-2 . . 1.2 . . mM . . . . 17430 3 2 'Dodecil phosphocholine' [U-2H] . . . . . . 120 . . mM . . . . 17430 3 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17430 3 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17430 3 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 17430 _Sample_condition_list.ID 1 _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 pH 4.5 . pH 17430 1 pressure 1 . atm 17430 1 temperature 316 . K 17430 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17430 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17430 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17430 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17430 _Software.ID 2 _Software.Name CARA _Software.Version 1.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' . . 17430 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17430 2 'peak picking' 17430 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17430 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17430 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17430 3 processing 17430 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17430 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17430 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 17430 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17430 1 2 spectrometer_2 Bruker Avance . 600 . . . 17430 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 17430 _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-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17430 1 2 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17430 1 3 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17430 1 4 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17430 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17430 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17430 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17430 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17430 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . 2.6 . . 17430 1 H 1 water protons . . . . ppm 4.68 internal direct 1.000000000 . . . . . temperature -0.02 . . 17430 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17430 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17430 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 17430 1 4 '3D HNCACB' . . . 17430 1 5 '3D HCCH-TOCSY' . . . 17430 1 6 '3D 1H-15N NOESY' . . . 17430 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 4.461 0.020 . 1 . . . B 1 ARG HA . 17430 1 2 . 1 1 1 1 ARG HB2 H 1 2.028 0.020 . 1 . . . B 1 ARG HB2 . 17430 1 3 . 1 1 1 1 ARG HB3 H 1 2.028 0.020 . 1 . . . B 1 ARG HB3 . 17430 1 4 . 1 1 1 1 ARG HG2 H 1 1.786 0.020 . 1 . . . B 1 ARG HG2 . 17430 1 5 . 1 1 1 1 ARG HG3 H 1 1.786 0.020 . 1 . . . B 1 ARG HG3 . 17430 1 6 . 1 1 1 1 ARG HD2 H 1 3.273 0.020 . 1 . . . B 1 ARG HD2 . 17430 1 7 . 1 1 1 1 ARG HD3 H 1 3.273 0.020 . 1 . . . B 1 ARG HD3 . 17430 1 8 . 1 1 1 1 ARG HE H 1 7.458 0.020 . 1 . . . B 1 ARG HE . 17430 1 9 . 1 1 1 1 ARG C C 13 172.121 0.3 . 1 . . . B 1 ARG C . 17430 1 10 . 1 1 1 1 ARG CA C 13 55.630 0.3 . 1 . . . B 1 ARG CA . 17430 1 11 . 1 1 1 1 ARG CB C 13 31.485 0.3 . 1 . . . B 1 ARG CB . 17430 1 12 . 1 1 1 1 ARG CG C 13 26.494 0.3 . 1 . . . B 1 ARG CG . 17430 1 13 . 1 1 1 1 ARG CD C 13 43.596 0.3 . 1 . . . B 1 ARG CD . 17430 1 14 . 1 1 1 1 ARG NE N 15 84.655 0.3 . 1 . . . B 1 ARG NE . 17430 1 15 . 1 1 2 2 TRP H H 1 9.388 0.020 . 1 . . . B 2 TRP H . 17430 1 16 . 1 1 2 2 TRP HA H 1 5.289 0.020 . 1 . . . B 2 TRP HA . 17430 1 17 . 1 1 2 2 TRP HB2 H 1 2.984 0.020 . 2 . . . B 2 TRP HB2 . 17430 1 18 . 1 1 2 2 TRP HB3 H 1 2.748 0.020 . 2 . . . B 2 TRP HB3 . 17430 1 19 . 1 1 2 2 TRP HD1 H 1 7.297 0.020 . 1 . . . B 2 TRP HD1 . 17430 1 20 . 1 1 2 2 TRP HE1 H 1 10.266 0.020 . 1 . . . B 2 TRP HE1 . 17430 1 21 . 1 1 2 2 TRP HE3 H 1 7.501 0.020 . 1 . . . B 2 TRP HE3 . 17430 1 22 . 1 1 2 2 TRP HZ2 H 1 7.542 0.020 . 1 . . . B 2 TRP HZ2 . 17430 1 23 . 1 1 2 2 TRP HZ3 H 1 7.085 0.020 . 1 . . . B 2 TRP HZ3 . 17430 1 24 . 1 1 2 2 TRP HH2 H 1 7.138 0.020 . 1 . . . B 2 TRP HH2 . 17430 1 25 . 1 1 2 2 TRP C C 13 175.437 0.3 . 1 . . . B 2 TRP C . 17430 1 26 . 1 1 2 2 TRP CA C 13 56.922 0.3 . 1 . . . B 2 TRP CA . 17430 1 27 . 1 1 2 2 TRP CB C 13 31.441 0.3 . 1 . . . B 2 TRP CB . 17430 1 28 . 1 1 2 2 TRP CD1 C 13 126.281 0.3 . 1 . . . B 2 TRP CD1 . 17430 1 29 . 1 1 2 2 TRP CE3 C 13 120.594 0.3 . 1 . . . B 2 TRP CE3 . 17430 1 30 . 1 1 2 2 TRP CZ2 C 13 114.573 0.3 . 1 . . . B 2 TRP CZ2 . 17430 1 31 . 1 1 2 2 TRP CZ3 C 13 122.074 0.3 . 1 . . . B 2 TRP CZ3 . 17430 1 32 . 1 1 2 2 TRP CH2 C 13 124.076 0.3 . 1 . . . B 2 TRP CH2 . 17430 1 33 . 1 1 2 2 TRP N N 15 127.405 0.3 . 1 . . . B 2 TRP N . 17430 1 34 . 1 1 2 2 TRP NE1 N 15 129.464 0.3 . 1 . . . B 2 TRP NE1 . 17430 1 35 . 1 1 3 3 CYS H H 1 8.316 0.020 . 1 . . . B 3 CYS H . 17430 1 36 . 1 1 3 3 CYS HA H 1 5.778 0.020 . 1 . . . B 3 CYS HA . 17430 1 37 . 1 1 3 3 CYS HB2 H 1 2.433 0.020 . 2 . . . B 3 CYS HB2 . 17430 1 38 . 1 1 3 3 CYS HB3 H 1 2.379 0.020 . 2 . . . B 3 CYS HB3 . 17430 1 39 . 1 1 3 3 CYS C C 13 172.685 0.3 . 1 . . . B 3 CYS C . 17430 1 40 . 1 1 3 3 CYS CA C 13 55.809 0.3 . 1 . . . B 3 CYS CA . 17430 1 41 . 1 1 3 3 CYS CB C 13 49.000 0.3 . 1 . . . B 3 CYS CB . 17430 1 42 . 1 1 3 3 CYS N N 15 119.199 0.3 . 1 . . . B 3 CYS N . 17430 1 43 . 1 1 4 4 VAL H H 1 9.143 0.020 . 1 . . . B 4 VAL H . 17430 1 44 . 1 1 4 4 VAL HA H 1 5.495 0.020 . 1 . . . B 4 VAL HA . 17430 1 45 . 1 1 4 4 VAL HB H 1 2.192 0.020 . 1 . . . B 4 VAL HB . 17430 1 46 . 1 1 4 4 VAL HG11 H 1 1.190 0.020 . 1 . . . B 4 VAL HG1 . 17430 1 47 . 1 1 4 4 VAL HG12 H 1 1.190 0.020 . 1 . . . B 4 VAL HG1 . 17430 1 48 . 1 1 4 4 VAL HG13 H 1 1.190 0.020 . 1 . . . B 4 VAL HG1 . 17430 1 49 . 1 1 4 4 VAL HG21 H 1 1.190 0.020 . 1 . . . B 4 VAL HG2 . 17430 1 50 . 1 1 4 4 VAL HG22 H 1 1.190 0.020 . 1 . . . B 4 VAL HG2 . 17430 1 51 . 1 1 4 4 VAL HG23 H 1 1.190 0.020 . 1 . . . B 4 VAL HG2 . 17430 1 52 . 1 1 4 4 VAL C C 13 172.841 0.3 . 1 . . . B 4 VAL C . 17430 1 53 . 1 1 4 4 VAL CA C 13 59.431 0.3 . 1 . . . B 4 VAL CA . 17430 1 54 . 1 1 4 4 VAL CB C 13 35.543 0.3 . 1 . . . B 4 VAL CB . 17430 1 55 . 1 1 4 4 VAL CG1 C 13 21.191 0.3 . 1 . . . B 4 VAL CG1 . 17430 1 56 . 1 1 4 4 VAL N N 15 118.724 0.3 . 1 . . . B 4 VAL N . 17430 1 57 . 1 1 5 5 TYR H H 1 8.683 0.020 . 1 . . . B 5 TYR H . 17430 1 58 . 1 1 5 5 TYR HA H 1 5.420 0.020 . 1 . . . B 5 TYR HA . 17430 1 59 . 1 1 5 5 TYR HB2 H 1 3.262 0.020 . 2 . . . B 5 TYR HB2 . 17430 1 60 . 1 1 5 5 TYR HB3 H 1 3.161 0.020 . 2 . . . B 5 TYR HB3 . 17430 1 61 . 1 1 5 5 TYR HD1 H 1 7.178 0.020 . 1 . . . B 5 TYR HD1 . 17430 1 62 . 1 1 5 5 TYR HD2 H 1 7.178 0.020 . 1 . . . B 5 TYR HD2 . 17430 1 63 . 1 1 5 5 TYR HE1 H 1 6.738 0.020 . 1 . . . B 5 TYR HE1 . 17430 1 64 . 1 1 5 5 TYR HE2 H 1 6.738 0.020 . 1 . . . B 5 TYR HE2 . 17430 1 65 . 1 1 5 5 TYR C C 13 174.209 0.3 . 1 . . . B 5 TYR C . 17430 1 66 . 1 1 5 5 TYR CA C 13 56.773 0.3 . 1 . . . B 5 TYR CA . 17430 1 67 . 1 1 5 5 TYR CB C 13 42.109 0.3 . 1 . . . B 5 TYR CB . 17430 1 68 . 1 1 5 5 TYR CD1 C 13 132.707 0.3 . 1 . . . B 5 TYR CD1 . 17430 1 69 . 1 1 5 5 TYR CE1 C 13 117.778 0.3 . 1 . . . B 5 TYR CE1 . 17430 1 70 . 1 1 5 5 TYR N N 15 124.831 0.3 . 1 . . . B 5 TYR N . 17430 1 71 . 1 1 6 6 ALA H H 1 9.504 0.020 . 1 . . . B 6 ALA H . 17430 1 72 . 1 1 6 6 ALA HA H 1 6.156 0.020 . 1 . . . B 6 ALA HA . 17430 1 73 . 1 1 6 6 ALA HB1 H 1 1.506 0.020 . 1 . . . B 6 ALA HB . 17430 1 74 . 1 1 6 6 ALA HB2 H 1 1.506 0.020 . 1 . . . B 6 ALA HB . 17430 1 75 . 1 1 6 6 ALA HB3 H 1 1.506 0.020 . 1 . . . B 6 ALA HB . 17430 1 76 . 1 1 6 6 ALA C C 13 175.258 0.3 . 1 . . . B 6 ALA C . 17430 1 77 . 1 1 6 6 ALA CA C 13 50.147 0.3 . 1 . . . B 6 ALA CA . 17430 1 78 . 1 1 6 6 ALA CB C 13 22.593 0.3 . 1 . . . B 6 ALA CB . 17430 1 79 . 1 1 6 6 ALA N N 15 126.070 0.3 . 1 . . . B 6 ALA N . 17430 1 80 . 1 1 7 7 TYR H H 1 8.937 0.020 . 1 . . . B 7 TYR H . 17430 1 81 . 1 1 7 7 TYR HA H 1 5.275 0.020 . 1 . . . B 7 TYR HA . 17430 1 82 . 1 1 7 7 TYR HB2 H 1 3.103 0.020 . 2 . . . B 7 TYR HB2 . 17430 1 83 . 1 1 7 7 TYR HB3 H 1 2.867 0.020 . 2 . . . B 7 TYR HB3 . 17430 1 84 . 1 1 7 7 TYR HD1 H 1 7.072 0.020 . 1 . . . B 7 TYR HD1 . 17430 1 85 . 1 1 7 7 TYR HD2 H 1 7.072 0.020 . 1 . . . B 7 TYR HD2 . 17430 1 86 . 1 1 7 7 TYR HE1 H 1 6.809 0.020 . 1 . . . B 7 TYR HE1 . 17430 1 87 . 1 1 7 7 TYR HE2 H 1 6.809 0.020 . 1 . . . B 7 TYR HE2 . 17430 1 88 . 1 1 7 7 TYR C C 13 174.002 0.3 . 1 . . . B 7 TYR C . 17430 1 89 . 1 1 7 7 TYR CA C 13 57.630 0.3 . 1 . . . B 7 TYR CA . 17430 1 90 . 1 1 7 7 TYR CB C 13 42.039 0.3 . 1 . . . B 7 TYR CB . 17430 1 91 . 1 1 7 7 TYR CD1 C 13 132.514 0.3 . 1 . . . B 7 TYR CD1 . 17430 1 92 . 1 1 7 7 TYR CE1 C 13 117.971 0.3 . 1 . . . B 7 TYR CE1 . 17430 1 93 . 1 1 7 7 TYR N N 15 123.241 0.3 . 1 . . . B 7 TYR N . 17430 1 94 . 1 1 8 8 VAL H H 1 9.001 0.020 . 1 . . . B 8 VAL H . 17430 1 95 . 1 1 8 8 VAL HA H 1 5.304 0.020 . 1 . . . B 8 VAL HA . 17430 1 96 . 1 1 8 8 VAL HB H 1 2.103 0.020 . 1 . . . B 8 VAL HB . 17430 1 97 . 1 1 8 8 VAL HG11 H 1 1.116 0.020 . 1 . . . B 8 VAL HG1 . 17430 1 98 . 1 1 8 8 VAL HG12 H 1 1.116 0.020 . 1 . . . B 8 VAL HG1 . 17430 1 99 . 1 1 8 8 VAL HG13 H 1 1.116 0.020 . 1 . . . B 8 VAL HG1 . 17430 1 100 . 1 1 8 8 VAL HG21 H 1 1.116 0.020 . 1 . . . B 8 VAL HG2 . 17430 1 101 . 1 1 8 8 VAL HG22 H 1 1.116 0.020 . 1 . . . B 8 VAL HG2 . 17430 1 102 . 1 1 8 8 VAL HG23 H 1 1.116 0.020 . 1 . . . B 8 VAL HG2 . 17430 1 103 . 1 1 8 8 VAL C C 13 173.969 0.3 . 1 . . . B 8 VAL C . 17430 1 104 . 1 1 8 8 VAL CA C 13 60.223 0.3 . 1 . . . B 8 VAL CA . 17430 1 105 . 1 1 8 8 VAL CB C 13 35.587 0.3 . 1 . . . B 8 VAL CB . 17430 1 106 . 1 1 8 8 VAL CG1 C 13 21.335 0.3 . 1 . . . B 8 VAL CG1 . 17430 1 107 . 1 1 8 8 VAL N N 15 125.612 0.3 . 1 . . . B 8 VAL N . 17430 1 108 . 1 1 9 9 ARG H H 1 9.110 0.020 . 1 . . . B 9 ARG H . 17430 1 109 . 1 1 9 9 ARG HA H 1 5.640 0.020 . 1 . . . B 9 ARG HA . 17430 1 110 . 1 1 9 9 ARG HB2 H 1 1.695 0.020 . 2 . . . B 9 ARG HB2 . 17430 1 111 . 1 1 9 9 ARG HB3 H 1 2.079 0.020 . 2 . . . B 9 ARG HB3 . 17430 1 112 . 1 1 9 9 ARG HG2 H 1 1.563 0.020 . 1 . . . B 9 ARG HG2 . 17430 1 113 . 1 1 9 9 ARG HG3 H 1 1.563 0.020 . 1 . . . B 9 ARG HG3 . 17430 1 114 . 1 1 9 9 ARG HD2 H 1 3.342 0.020 . 2 . . . B 9 ARG HD2 . 17430 1 115 . 1 1 9 9 ARG HD3 H 1 3.140 0.020 . 2 . . . B 9 ARG HD3 . 17430 1 116 . 1 1 9 9 ARG HE H 1 7.851 0.020 . 1 . . . B 9 ARG HE . 17430 1 117 . 1 1 9 9 ARG C C 13 174.466 0.3 . 1 . . . B 9 ARG C . 17430 1 118 . 1 1 9 9 ARG CA C 13 54.917 0.3 . 1 . . . B 9 ARG CA . 17430 1 119 . 1 1 9 9 ARG CB C 13 33.838 0.3 . 1 . . . B 9 ARG CB . 17430 1 120 . 1 1 9 9 ARG CG C 13 28.310 0.3 . 1 . . . B 9 ARG CG . 17430 1 121 . 1 1 9 9 ARG CD C 13 43.937 0.3 . 1 . . . B 9 ARG CD . 17430 1 122 . 1 1 9 9 ARG N N 15 127.742 0.3 . 1 . . . B 9 ARG N . 17430 1 123 . 1 1 9 9 ARG NE N 15 84.502 0.3 . 1 . . . B 9 ARG NE . 17430 1 124 . 1 1 10 10 ILE H H 1 8.545 0.020 . 1 . . . B 10 ILE H . 17430 1 125 . 1 1 10 10 ILE HB H 1 1.930 0.020 . 1 . . . B 10 ILE HB . 17430 1 126 . 1 1 10 10 ILE HG12 H 1 1.667 0.020 . 2 . . . B 10 ILE HG12 . 17430 1 127 . 1 1 10 10 ILE HG13 H 1 1.238 0.020 . 2 . . . B 10 ILE HG13 . 17430 1 128 . 1 1 10 10 ILE HG21 H 1 1.055 0.020 . 1 . . . B 10 ILE HG2 . 17430 1 129 . 1 1 10 10 ILE HG22 H 1 1.055 0.020 . 1 . . . B 10 ILE HG2 . 17430 1 130 . 1 1 10 10 ILE HG23 H 1 1.055 0.020 . 1 . . . B 10 ILE HG2 . 17430 1 131 . 1 1 10 10 ILE HD11 H 1 0.945 0.020 . 1 . . . B 10 ILE HD1 . 17430 1 132 . 1 1 10 10 ILE HD12 H 1 0.945 0.020 . 1 . . . B 10 ILE HD1 . 17430 1 133 . 1 1 10 10 ILE HD13 H 1 0.945 0.020 . 1 . . . B 10 ILE HD1 . 17430 1 134 . 1 1 10 10 ILE C C 13 174.343 0.3 . 1 . . . B 10 ILE C . 17430 1 135 . 1 1 10 10 ILE CA C 13 59.961 0.3 . 1 . . . B 10 ILE CA . 17430 1 136 . 1 1 10 10 ILE CB C 13 41.630 0.3 . 1 . . . B 10 ILE CB . 17430 1 137 . 1 1 10 10 ILE CG1 C 13 27.622 0.3 . 1 . . . B 10 ILE CG1 . 17430 1 138 . 1 1 10 10 ILE CG2 C 13 17.972 0.3 . 1 . . . B 10 ILE CG2 . 17430 1 139 . 1 1 10 10 ILE CD1 C 13 14.222 0.3 . 1 . . . B 10 ILE CD1 . 17430 1 140 . 1 1 10 10 ILE N N 15 124.114 0.3 . 1 . . . B 10 ILE N . 17430 1 141 . 1 1 11 11 ARG H H 1 9.293 0.020 . 1 . . . B 11 ARG H . 17430 1 142 . 1 1 11 11 ARG HA H 1 3.952 0.020 . 1 . . . B 11 ARG HA . 17430 1 143 . 1 1 11 11 ARG HB2 H 1 2.249 0.020 . 2 . . . B 11 ARG HB2 . 17430 1 144 . 1 1 11 11 ARG HB3 H 1 1.998 0.020 . 2 . . . B 11 ARG HB3 . 17430 1 145 . 1 1 11 11 ARG HG2 H 1 1.810 0.020 . 1 . . . B 11 ARG HG2 . 17430 1 146 . 1 1 11 11 ARG HG3 H 1 1.810 0.020 . 1 . . . B 11 ARG HG3 . 17430 1 147 . 1 1 11 11 ARG HD2 H 1 3.315 0.020 . 1 . . . B 11 ARG HD2 . 17430 1 148 . 1 1 11 11 ARG HD3 H 1 3.315 0.020 . 1 . . . B 11 ARG HD3 . 17430 1 149 . 1 1 11 11 ARG HE H 1 7.714 0.020 . 1 . . . B 11 ARG HE . 17430 1 150 . 1 1 11 11 ARG C C 13 175.827 0.3 . 1 . . . B 11 ARG C . 17430 1 151 . 1 1 11 11 ARG CA C 13 57.463 0.3 . 1 . . . B 11 ARG CA . 17430 1 152 . 1 1 11 11 ARG CB C 13 28.492 0.3 . 1 . . . B 11 ARG CB . 17430 1 153 . 1 1 11 11 ARG CG C 13 28.248 0.3 . 1 . . . B 11 ARG CG . 17430 1 154 . 1 1 11 11 ARG CD C 13 43.537 0.3 . 1 . . . B 11 ARG CD . 17430 1 155 . 1 1 11 11 ARG N N 15 123.309 0.3 . 1 . . . B 11 ARG N . 17430 1 156 . 1 1 11 11 ARG NE N 15 84.688 0.3 . 1 . . . B 11 ARG NE . 17430 1 157 . 1 1 12 12 GLY H H 1 8.572 0.020 . 1 . . . B 12 GLY H . 17430 1 158 . 1 1 12 12 GLY HA2 H 1 4.134 0.020 . 2 . . . B 12 GLY HA2 . 17430 1 159 . 1 1 12 12 GLY HA3 H 1 3.822 0.020 . 2 . . . B 12 GLY HA3 . 17430 1 160 . 1 1 12 12 GLY C C 13 174.013 0.3 . 1 . . . B 12 GLY C . 17430 1 161 . 1 1 12 12 GLY CA C 13 45.763 0.3 . 1 . . . B 12 GLY CA . 17430 1 162 . 1 1 12 12 GLY N N 15 106.195 0.3 . 1 . . . B 12 GLY N . 17430 1 163 . 1 1 13 13 VAL H H 1 8.357 0.020 . 1 . . . B 13 VAL H . 17430 1 164 . 1 1 13 13 VAL HA H 1 4.263 0.020 . 1 . . . B 13 VAL HA . 17430 1 165 . 1 1 13 13 VAL HB H 1 2.347 0.020 . 1 . . . B 13 VAL HB . 17430 1 166 . 1 1 13 13 VAL HG11 H 1 1.038 0.020 . 1 . . . B 13 VAL HG1 . 17430 1 167 . 1 1 13 13 VAL HG12 H 1 1.038 0.020 . 1 . . . B 13 VAL HG1 . 17430 1 168 . 1 1 13 13 VAL HG13 H 1 1.038 0.020 . 1 . . . B 13 VAL HG1 . 17430 1 169 . 1 1 13 13 VAL HG21 H 1 0.965 0.020 . 1 . . . B 13 VAL HG2 . 17430 1 170 . 1 1 13 13 VAL HG22 H 1 0.965 0.020 . 1 . . . B 13 VAL HG2 . 17430 1 171 . 1 1 13 13 VAL HG23 H 1 0.965 0.020 . 1 . . . B 13 VAL HG2 . 17430 1 172 . 1 1 13 13 VAL C C 13 173.517 0.3 . 1 . . . B 13 VAL C . 17430 1 173 . 1 1 13 13 VAL CA C 13 62.214 0.3 . 1 . . . B 13 VAL CA . 17430 1 174 . 1 1 13 13 VAL CB C 13 33.183 0.3 . 1 . . . B 13 VAL CB . 17430 1 175 . 1 1 13 13 VAL CG1 C 13 21.523 0.3 . 1 . . . B 13 VAL CG1 . 17430 1 176 . 1 1 13 13 VAL CG2 C 13 21.463 0.3 . 1 . . . B 13 VAL CG2 . 17430 1 177 . 1 1 13 13 VAL N N 15 122.841 0.3 . 1 . . . B 13 VAL N . 17430 1 178 . 1 1 14 14 LEU H H 1 8.370 0.020 . 1 . . . B 14 LEU H . 17430 1 179 . 1 1 14 14 LEU HA H 1 5.275 0.020 . 1 . . . B 14 LEU HA . 17430 1 180 . 1 1 14 14 LEU HB2 H 1 1.948 0.020 . 2 . . . B 14 LEU HB2 . 17430 1 181 . 1 1 14 14 LEU HB3 H 1 1.376 0.020 . 2 . . . B 14 LEU HB3 . 17430 1 182 . 1 1 14 14 LEU HG H 1 1.425 0.020 . 1 . . . B 14 LEU HG . 17430 1 183 . 1 1 14 14 LEU HD11 H 1 1.008 0.020 . 1 . . . B 14 LEU HD1 . 17430 1 184 . 1 1 14 14 LEU HD12 H 1 1.008 0.020 . 1 . . . B 14 LEU HD1 . 17430 1 185 . 1 1 14 14 LEU HD13 H 1 1.008 0.020 . 1 . . . B 14 LEU HD1 . 17430 1 186 . 1 1 14 14 LEU HD21 H 1 0.807 0.020 . 1 . . . B 14 LEU HD2 . 17430 1 187 . 1 1 14 14 LEU HD22 H 1 0.807 0.020 . 1 . . . B 14 LEU HD2 . 17430 1 188 . 1 1 14 14 LEU HD23 H 1 0.807 0.020 . 1 . . . B 14 LEU HD2 . 17430 1 189 . 1 1 14 14 LEU C C 13 175.688 0.3 . 1 . . . B 14 LEU C . 17430 1 190 . 1 1 14 14 LEU CA C 13 53.835 0.3 . 1 . . . B 14 LEU CA . 17430 1 191 . 1 1 14 14 LEU CB C 13 44.485 0.3 . 1 . . . B 14 LEU CB . 17430 1 192 . 1 1 14 14 LEU CG C 13 27.875 0.3 . 1 . . . B 14 LEU CG . 17430 1 193 . 1 1 14 14 LEU CD1 C 13 26.026 0.3 . 1 . . . B 14 LEU CD1 . 17430 1 194 . 1 1 14 14 LEU CD2 C 13 23.699 0.3 . 1 . . . B 14 LEU CD2 . 17430 1 195 . 1 1 14 14 LEU N N 15 128.569 0.3 . 1 . . . B 14 LEU N . 17430 1 196 . 1 1 15 15 VAL H H 1 9.521 0.020 . 1 . . . B 15 VAL H . 17430 1 197 . 1 1 15 15 VAL HA H 1 4.389 0.020 . 1 . . . B 15 VAL HA . 17430 1 198 . 1 1 15 15 VAL HB H 1 2.055 0.020 . 1 . . . B 15 VAL HB . 17430 1 199 . 1 1 15 15 VAL HG11 H 1 0.964 0.020 . 1 . . . B 15 VAL HG1 . 17430 1 200 . 1 1 15 15 VAL HG12 H 1 0.964 0.020 . 1 . . . B 15 VAL HG1 . 17430 1 201 . 1 1 15 15 VAL HG13 H 1 0.964 0.020 . 1 . . . B 15 VAL HG1 . 17430 1 202 . 1 1 15 15 VAL HG21 H 1 0.964 0.020 . 1 . . . B 15 VAL HG2 . 17430 1 203 . 1 1 15 15 VAL HG22 H 1 0.964 0.020 . 1 . . . B 15 VAL HG2 . 17430 1 204 . 1 1 15 15 VAL HG23 H 1 0.964 0.020 . 1 . . . B 15 VAL HG2 . 17430 1 205 . 1 1 15 15 VAL C C 13 173.377 0.3 . 1 . . . B 15 VAL C . 17430 1 206 . 1 1 15 15 VAL CA C 13 61.664 0.3 . 1 . . . B 15 VAL CA . 17430 1 207 . 1 1 15 15 VAL CB C 13 34.579 0.3 . 1 . . . B 15 VAL CB . 17430 1 208 . 1 1 15 15 VAL CG1 C 13 21.146 0.3 . 1 . . . B 15 VAL CG1 . 17430 1 209 . 1 1 15 15 VAL N N 15 127.701 0.3 . 1 . . . B 15 VAL N . 17430 1 210 . 1 1 16 16 ARG H H 1 8.398 0.020 . 1 . . . B 16 ARG H . 17430 1 211 . 1 1 16 16 ARG HA H 1 5.346 0.020 . 1 . . . B 16 ARG HA . 17430 1 212 . 1 1 16 16 ARG HB2 H 1 1.893 0.020 . 1 . . . B 16 ARG HB2 . 17430 1 213 . 1 1 16 16 ARG HB3 H 1 1.893 0.020 . 1 . . . B 16 ARG HB3 . 17430 1 214 . 1 1 16 16 ARG HG2 H 1 1.716 0.020 . 1 . . . B 16 ARG HG2 . 17430 1 215 . 1 1 16 16 ARG HG3 H 1 1.716 0.020 . 1 . . . B 16 ARG HG3 . 17430 1 216 . 1 1 16 16 ARG HD2 H 1 3.396 0.020 . 1 . . . B 16 ARG HD2 . 17430 1 217 . 1 1 16 16 ARG HD3 H 1 3.396 0.020 . 1 . . . B 16 ARG HD3 . 17430 1 218 . 1 1 16 16 ARG HE H 1 7.590 0.020 . 1 . . . B 16 ARG HE . 17430 1 219 . 1 1 16 16 ARG C C 13 174.929 0.3 . 1 . . . B 16 ARG C . 17430 1 220 . 1 1 16 16 ARG CA C 13 54.181 0.3 . 1 . . . B 16 ARG CA . 17430 1 221 . 1 1 16 16 ARG CB C 13 32.788 0.3 . 1 . . . B 16 ARG CB . 17430 1 222 . 1 1 16 16 ARG CG C 13 26.732 0.3 . 1 . . . B 16 ARG CG . 17430 1 223 . 1 1 16 16 ARG CD C 13 44.355 0.3 . 1 . . . B 16 ARG CD . 17430 1 224 . 1 1 16 16 ARG N N 15 125.034 0.3 . 1 . . . B 16 ARG N . 17430 1 225 . 1 1 16 16 ARG NE N 15 84.502 0.3 . 1 . . . B 16 ARG NE . 17430 1 226 . 1 1 17 17 TYR H H 1 9.024 0.020 . 1 . . . B 17 TYR H . 17430 1 227 . 1 1 17 17 TYR HA H 1 4.845 0.020 . 1 . . . B 17 TYR HA . 17430 1 228 . 1 1 17 17 TYR HB2 H 1 2.884 0.020 . 2 . . . B 17 TYR HB2 . 17430 1 229 . 1 1 17 17 TYR HB3 H 1 2.699 0.020 . 2 . . . B 17 TYR HB3 . 17430 1 230 . 1 1 17 17 TYR HD1 H 1 6.990 0.020 . 1 . . . B 17 TYR HD1 . 17430 1 231 . 1 1 17 17 TYR HD2 H 1 6.990 0.020 . 1 . . . B 17 TYR HD2 . 17430 1 232 . 1 1 17 17 TYR HE1 H 1 6.778 0.020 . 1 . . . B 17 TYR HE1 . 17430 1 233 . 1 1 17 17 TYR HE2 H 1 6.778 0.020 . 1 . . . B 17 TYR HE2 . 17430 1 234 . 1 1 17 17 TYR C C 13 172.657 0.3 . 1 . . . B 17 TYR C . 17430 1 235 . 1 1 17 17 TYR CA C 13 58.115 0.3 . 1 . . . B 17 TYR CA . 17430 1 236 . 1 1 17 17 TYR CB C 13 43.225 0.3 . 1 . . . B 17 TYR CB . 17430 1 237 . 1 1 17 17 TYR CD1 C 13 132.152 0.3 . 1 . . . B 17 TYR CD1 . 17430 1 238 . 1 1 17 17 TYR CE1 C 13 118.140 0.3 . 1 . . . B 17 TYR CE1 . 17430 1 239 . 1 1 17 17 TYR N N 15 124.435 0.3 . 1 . . . B 17 TYR N . 17430 1 240 . 1 1 18 18 ARG H H 1 7.611 0.020 . 1 . . . B 18 ARG H . 17430 1 241 . 1 1 18 18 ARG HA H 1 5.301 0.020 . 1 . . . B 18 ARG HA . 17430 1 242 . 1 1 18 18 ARG HB2 H 1 1.641 0.020 . 2 . . . B 18 ARG HB2 . 17430 1 243 . 1 1 18 18 ARG HB3 H 1 1.586 0.020 . 2 . . . B 18 ARG HB3 . 17430 1 244 . 1 1 18 18 ARG HG2 H 1 1.467 0.020 . 2 . . . B 18 ARG HG2 . 17430 1 245 . 1 1 18 18 ARG HG3 H 1 1.424 0.020 . 2 . . . B 18 ARG HG3 . 17430 1 246 . 1 1 18 18 ARG HD2 H 1 3.134 0.020 . 1 . . . B 18 ARG HD2 . 17430 1 247 . 1 1 18 18 ARG HD3 H 1 3.134 0.020 . 1 . . . B 18 ARG HD3 . 17430 1 248 . 1 1 18 18 ARG HE H 1 7.513 0.020 . 1 . . . B 18 ARG HE . 17430 1 249 . 1 1 18 18 ARG C C 13 174.226 0.3 . 1 . . . B 18 ARG C . 17430 1 250 . 1 1 18 18 ARG CA C 13 53.998 0.3 . 1 . . . B 18 ARG CA . 17430 1 251 . 1 1 18 18 ARG CB C 13 33.180 0.3 . 1 . . . B 18 ARG CB . 17430 1 252 . 1 1 18 18 ARG CG C 13 26.421 0.3 . 1 . . . B 18 ARG CG . 17430 1 253 . 1 1 18 18 ARG CD C 13 44.058 0.3 . 1 . . . B 18 ARG CD . 17430 1 254 . 1 1 18 18 ARG N N 15 125.570 0.3 . 1 . . . B 18 ARG N . 17430 1 255 . 1 1 18 18 ARG NE N 15 85.045 0.3 . 1 . . . B 18 ARG NE . 17430 1 256 . 1 1 19 19 ARG H H 1 8.391 0.020 . 1 . . . B 19 ARG H . 17430 1 257 . 1 1 19 19 ARG HA H 1 4.280 0.020 . 1 . . . B 19 ARG HA . 17430 1 258 . 1 1 19 19 ARG HB2 H 1 1.646 0.020 . 2 . . . B 19 ARG HB2 . 17430 1 259 . 1 1 19 19 ARG HB3 H 1 1.459 0.020 . 2 . . . B 19 ARG HB3 . 17430 1 260 . 1 1 19 19 ARG HG2 H 1 1.372 0.020 . 2 . . . B 19 ARG HG2 . 17430 1 261 . 1 1 19 19 ARG HG3 H 1 1.235 0.020 . 2 . . . B 19 ARG HG3 . 17430 1 262 . 1 1 19 19 ARG HD2 H 1 3.149 0.020 . 2 . . . B 19 ARG HD2 . 17430 1 263 . 1 1 19 19 ARG HD3 H 1 3.075 0.020 . 2 . . . B 19 ARG HD3 . 17430 1 264 . 1 1 19 19 ARG HE H 1 7.204 0.020 . 1 . . . B 19 ARG HE . 17430 1 265 . 1 1 19 19 ARG C C 13 173.969 0.3 . 1 . . . B 19 ARG C . 17430 1 266 . 1 1 19 19 ARG CA C 13 55.906 0.3 . 1 . . . B 19 ARG CA . 17430 1 267 . 1 1 19 19 ARG CB C 13 34.572 0.3 . 1 . . . B 19 ARG CB . 17430 1 268 . 1 1 19 19 ARG CG C 13 27.499 0.3 . 1 . . . B 19 ARG CG . 17430 1 269 . 1 1 19 19 ARG CD C 13 43.113 0.3 . 1 . . . B 19 ARG CD . 17430 1 270 . 1 1 19 19 ARG N N 15 123.948 0.3 . 1 . . . B 19 ARG N . 17430 1 271 . 1 1 19 19 ARG NE N 15 85.606 0.3 . 1 . . . B 19 ARG NE . 17430 1 272 . 1 1 20 20 CYS H H 1 8.407 0.020 . 1 . . . B 20 CYS H . 17430 1 273 . 1 1 20 20 CYS HA H 1 5.911 0.020 . 1 . . . B 20 CYS HA . 17430 1 274 . 1 1 20 20 CYS HB2 H 1 3.055 0.020 . 2 . . . B 20 CYS HB2 . 17430 1 275 . 1 1 20 20 CYS HB3 H 1 2.915 0.020 . 2 . . . B 20 CYS HB3 . 17430 1 276 . 1 1 20 20 CYS C C 13 173.221 0.3 . 1 . . . B 20 CYS C . 17430 1 277 . 1 1 20 20 CYS CA C 13 55.959 0.3 . 1 . . . B 20 CYS CA . 17430 1 278 . 1 1 20 20 CYS CB C 13 48.313 0.3 . 1 . . . B 20 CYS CB . 17430 1 279 . 1 1 20 20 CYS N N 15 121.154 0.3 . 1 . . . B 20 CYS N . 17430 1 280 . 1 1 21 21 TRP H H 1 9.540 0.020 . 1 . . . B 21 TRP H . 17430 1 281 . 1 1 21 21 TRP HA H 1 4.633 0.020 . 1 . . . B 21 TRP HA . 17430 1 282 . 1 1 21 21 TRP HB2 H 1 3.450 0.020 . 2 . . . B 21 TRP HB2 . 17430 1 283 . 1 1 21 21 TRP HB3 H 1 3.271 0.020 . 2 . . . B 21 TRP HB3 . 17430 1 284 . 1 1 21 21 TRP HD1 H 1 7.343 0.020 . 1 . . . B 21 TRP HD1 . 17430 1 285 . 1 1 21 21 TRP HE1 H 1 9.950 0.020 . 1 . . . B 21 TRP HE1 . 17430 1 286 . 1 1 21 21 TRP HE3 H 1 7.613 0.020 . 1 . . . B 21 TRP HE3 . 17430 1 287 . 1 1 21 21 TRP HZ2 H 1 7.184 0.020 . 1 . . . B 21 TRP HZ2 . 17430 1 288 . 1 1 21 21 TRP HZ3 H 1 6.974 0.020 . 1 . . . B 21 TRP HZ3 . 17430 1 289 . 1 1 21 21 TRP HH2 H 1 7.012 0.020 . 1 . . . B 21 TRP HH2 . 17430 1 290 . 1 1 21 21 TRP CA C 13 60.715 0.3 . 1 . . . B 21 TRP CA . 17430 1 291 . 1 1 21 21 TRP CB C 13 32.157 0.3 . 1 . . . B 21 TRP CB . 17430 1 292 . 1 1 21 21 TRP CD1 C 13 126.703 0.3 . 1 . . . B 21 TRP CD1 . 17430 1 293 . 1 1 21 21 TRP CE3 C 13 120.210 0.3 . 1 . . . B 21 TRP CE3 . 17430 1 294 . 1 1 21 21 TRP CZ2 C 13 114.094 0.3 . 1 . . . B 21 TRP CZ2 . 17430 1 295 . 1 1 21 21 TRP CZ3 C 13 121.531 0.3 . 1 . . . B 21 TRP CZ3 . 17430 1 296 . 1 1 21 21 TRP CH2 C 13 123.409 0.3 . 1 . . . B 21 TRP CH2 . 17430 1 297 . 1 1 21 21 TRP N N 15 129.492 0.3 . 1 . . . B 21 TRP N . 17430 1 298 . 1 1 21 21 TRP NE1 N 15 128.258 0.3 . 1 . . . B 21 TRP NE1 . 17430 1 299 . 2 1 1 1 ARG HA H 1 4.308 0.020 . 1 . . . B 31 ARG HA . 17430 1 300 . 2 1 1 1 ARG HB2 H 1 1.544 0.020 . 2 . . . B 31 ARG HB2 . 17430 1 301 . 2 1 1 1 ARG HB3 H 1 1.217 0.020 . 2 . . . B 31 ARG HB3 . 17430 1 302 . 2 1 1 1 ARG HG2 H 1 1.482 0.020 . 1 . . . B 31 ARG HG2 . 17430 1 303 . 2 1 1 1 ARG HG3 H 1 1.482 0.020 . 1 . . . B 31 ARG HG3 . 17430 1 304 . 2 1 1 1 ARG HD2 H 1 3.019 0.020 . 1 . . . B 31 ARG HD2 . 17430 1 305 . 2 1 1 1 ARG HD3 H 1 3.019 0.020 . 1 . . . B 31 ARG HD3 . 17430 1 306 . 2 1 1 1 ARG HE H 1 7.648 0.020 . 1 . . . B 31 ARG HE . 17430 1 307 . 2 1 1 1 ARG C C 13 171.893 0.3 . 1 . . . B 31 ARG C . 17430 1 308 . 2 1 1 1 ARG CA C 13 55.305 0.3 . 1 . . . B 31 ARG CA . 17430 1 309 . 2 1 1 1 ARG CB C 13 31.167 0.3 . 1 . . . B 31 ARG CB . 17430 1 310 . 2 1 1 1 ARG CG C 13 26.449 0.3 . 1 . . . B 31 ARG CG . 17430 1 311 . 2 1 1 1 ARG CD C 13 43.280 0.3 . 1 . . . B 31 ARG CD . 17430 1 312 . 2 1 1 1 ARG NE N 15 84.553 0.3 . 1 . . . B 31 ARG NE . 17430 1 313 . 2 1 2 2 TRP H H 1 9.287 0.020 . 1 . . . B 32 TRP H . 17430 1 314 . 2 1 2 2 TRP HA H 1 5.762 0.020 . 1 . . . B 32 TRP HA . 17430 1 315 . 2 1 2 2 TRP HB2 H 1 3.215 0.020 . 2 . . . B 32 TRP HB2 . 17430 1 316 . 2 1 2 2 TRP HB3 H 1 3.051 0.020 . 2 . . . B 32 TRP HB3 . 17430 1 317 . 2 1 2 2 TRP HD1 H 1 7.236 0.020 . 1 . . . B 32 TRP HD1 . 17430 1 318 . 2 1 2 2 TRP HE1 H 1 10.034 0.020 . 1 . . . B 32 TRP HE1 . 17430 1 319 . 2 1 2 2 TRP HE3 H 1 7.478 0.020 . 1 . . . B 32 TRP HE3 . 17430 1 320 . 2 1 2 2 TRP HZ2 H 1 7.232 0.020 . 1 . . . B 32 TRP HZ2 . 17430 1 321 . 2 1 2 2 TRP HZ3 H 1 6.947 0.020 . 1 . . . B 32 TRP HZ3 . 17430 1 322 . 2 1 2 2 TRP HH2 H 1 6.935 0.020 . 1 . . . B 32 TRP HH2 . 17430 1 323 . 2 1 2 2 TRP C C 13 175.448 0.3 . 1 . . . B 32 TRP C . 17430 1 324 . 2 1 2 2 TRP CA C 13 56.090 0.3 . 1 . . . B 32 TRP CA . 17430 1 325 . 2 1 2 2 TRP CB C 13 32.076 0.3 . 1 . . . B 32 TRP CB . 17430 1 326 . 2 1 2 2 TRP CD1 C 13 126.090 0.3 . 1 . . . B 32 TRP CD1 . 17430 1 327 . 2 1 2 2 TRP CE3 C 13 120.304 0.3 . 1 . . . B 32 TRP CE3 . 17430 1 328 . 2 1 2 2 TRP CZ2 C 13 114.587 0.3 . 1 . . . B 32 TRP CZ2 . 17430 1 329 . 2 1 2 2 TRP CZ3 C 13 121.784 0.3 . 1 . . . B 32 TRP CZ3 . 17430 1 330 . 2 1 2 2 TRP CH2 C 13 123.855 0.3 . 1 . . . B 32 TRP CH2 . 17430 1 331 . 2 1 2 2 TRP N N 15 124.747 0.3 . 1 . . . B 32 TRP N . 17430 1 332 . 2 1 2 2 TRP NE1 N 15 129.475 0.3 . 1 . . . B 32 TRP NE1 . 17430 1 333 . 2 1 3 3 CYS H H 1 9.040 0.020 . 1 . . . B 33 CYS H . 17430 1 334 . 2 1 3 3 CYS HA H 1 6.084 0.020 . 1 . . . B 33 CYS HA . 17430 1 335 . 2 1 3 3 CYS HB2 H 1 3.190 0.020 . 2 . . . B 33 CYS HB2 . 17430 1 336 . 2 1 3 3 CYS HB3 H 1 3.118 0.020 . 2 . . . B 33 CYS HB3 . 17430 1 337 . 2 1 3 3 CYS C C 13 172.830 0.3 . 1 . . . B 33 CYS C . 17430 1 338 . 2 1 3 3 CYS CA C 13 56.089 0.3 . 1 . . . B 33 CYS CA . 17430 1 339 . 2 1 3 3 CYS CB C 13 50.000 0.3 . 1 . . . B 33 CYS CB . 17430 1 340 . 2 1 3 3 CYS N N 15 118.225 0.3 . 1 . . . B 33 CYS N . 17430 1 341 . 2 1 4 4 VAL H H 1 9.426 0.020 . 1 . . . B 34 VAL H . 17430 1 342 . 2 1 4 4 VAL HA H 1 5.898 0.020 . 1 . . . B 34 VAL HA . 17430 1 343 . 2 1 4 4 VAL HB H 1 2.390 0.020 . 1 . . . B 34 VAL HB . 17430 1 344 . 2 1 4 4 VAL HG11 H 1 1.357 0.020 . 1 . . . B 34 VAL HG11 . 17430 1 345 . 2 1 4 4 VAL HG12 H 1 1.357 0.020 . 1 . . . B 34 VAL HG12 . 17430 1 346 . 2 1 4 4 VAL HG13 H 1 1.357 0.020 . 1 . . . B 34 VAL HG13 . 17430 1 347 . 2 1 4 4 VAL HG21 H 1 1.357 0.020 . 1 . . . B 34 VAL HG21 . 17430 1 348 . 2 1 4 4 VAL HG22 H 1 1.357 0.020 . 1 . . . B 34 VAL HG22 . 17430 1 349 . 2 1 4 4 VAL HG23 H 1 1.357 0.020 . 1 . . . B 34 VAL HG23 . 17430 1 350 . 2 1 4 4 VAL C C 13 173.450 0.3 . 1 . . . B 34 VAL C . 17430 1 351 . 2 1 4 4 VAL CA C 13 59.252 0.3 . 1 . . . B 34 VAL CA . 17430 1 352 . 2 1 4 4 VAL CB C 13 35.682 0.3 . 1 . . . B 34 VAL CB . 17430 1 353 . 2 1 4 4 VAL CG1 C 13 21.437 0.3 . 1 . . . B 34 VAL CG1 . 17430 1 354 . 2 1 4 4 VAL N N 15 119.495 0.3 . 1 . . . B 34 VAL N . 17430 1 355 . 2 1 5 5 TYR H H 1 8.893 0.020 . 1 . . . B 35 TYR H . 17430 1 356 . 2 1 5 5 TYR HA H 1 5.388 0.020 . 1 . . . B 35 TYR HA . 17430 1 357 . 2 1 5 5 TYR HB2 H 1 3.057 0.020 . 2 . . . B 35 TYR HB2 . 17430 1 358 . 2 1 5 5 TYR HB3 H 1 2.915 0.020 . 2 . . . B 35 TYR HB3 . 17430 1 359 . 2 1 5 5 TYR HD1 H 1 7.012 0.020 . 1 . . . B 35 TYR HD1 . 17430 1 360 . 2 1 5 5 TYR HD2 H 1 7.012 0.020 . 1 . . . B 35 TYR HD2 . 17430 1 361 . 2 1 5 5 TYR HE1 H 1 6.833 0.020 . 1 . . . B 35 TYR HE1 . 17430 1 362 . 2 1 5 5 TYR HE2 H 1 6.833 0.020 . 1 . . . B 35 TYR HE2 . 17430 1 363 . 2 1 5 5 TYR C C 13 173.645 0.3 . 1 . . . B 35 TYR C . 17430 1 364 . 2 1 5 5 TYR CA C 13 57.437 0.3 . 1 . . . B 35 TYR CA . 17430 1 365 . 2 1 5 5 TYR CB C 13 42.834 0.3 . 1 . . . B 35 TYR CB . 17430 1 366 . 2 1 5 5 TYR CD1 C 13 132.200 0.3 . 1 . . . B 35 TYR CD1 . 17430 1 367 . 2 1 5 5 TYR CE1 C 13 117.923 0.3 . 1 . . . B 35 TYR CE1 . 17430 1 368 . 2 1 5 5 TYR N N 15 124.540 0.3 . 1 . . . B 35 TYR N . 17430 1 369 . 2 1 6 6 ALA H H 1 9.291 0.020 . 1 . . . B 36 ALA H . 17430 1 370 . 2 1 6 6 ALA HA H 1 5.952 0.020 . 1 . . . B 36 ALA HA . 17430 1 371 . 2 1 6 6 ALA HB1 H 1 1.470 0.020 . 1 . . . B 36 ALA HB1 . 17430 1 372 . 2 1 6 6 ALA HB2 H 1 1.470 0.020 . 1 . . . B 36 ALA HB2 . 17430 1 373 . 2 1 6 6 ALA HB3 H 1 1.470 0.020 . 1 . . . B 36 ALA HB3 . 17430 1 374 . 2 1 6 6 ALA C C 13 175.398 0.3 . 1 . . . B 36 ALA C . 17430 1 375 . 2 1 6 6 ALA CA C 13 50.086 0.3 . 1 . . . B 36 ALA CA . 17430 1 376 . 2 1 6 6 ALA CB C 13 22.279 0.3 . 1 . . . B 36 ALA CB . 17430 1 377 . 2 1 6 6 ALA N N 15 128.136 0.3 . 1 . . . B 36 ALA N . 17430 1 378 . 2 1 7 7 TYR H H 1 8.767 0.020 . 1 . . . B 37 TYR H . 17430 1 379 . 2 1 7 7 TYR HA H 1 5.056 0.020 . 1 . . . B 37 TYR HA . 17430 1 380 . 2 1 7 7 TYR HB2 H 1 3.423 0.020 . 2 . . . B 37 TYR HB2 . 17430 1 381 . 2 1 7 7 TYR HB3 H 1 2.950 0.020 . 2 . . . B 37 TYR HB3 . 17430 1 382 . 2 1 7 7 TYR HD1 H 1 7.190 0.020 . 1 . . . B 37 TYR HD1 . 17430 1 383 . 2 1 7 7 TYR HD2 H 1 7.190 0.020 . 1 . . . B 37 TYR HD2 . 17430 1 384 . 2 1 7 7 TYR HE1 H 1 6.810 0.020 . 1 . . . B 37 TYR HE1 . 17430 1 385 . 2 1 7 7 TYR HE2 H 1 6.810 0.020 . 1 . . . B 37 TYR HE2 . 17430 1 386 . 2 1 7 7 TYR C C 13 173.896 0.3 . 1 . . . B 37 TYR C . 17430 1 387 . 2 1 7 7 TYR CA C 13 58.438 0.3 . 1 . . . B 37 TYR CA . 17430 1 388 . 2 1 7 7 TYR CB C 13 40.902 0.3 . 1 . . . B 37 TYR CB . 17430 1 389 . 2 1 7 7 TYR CD1 C 13 132.941 0.3 . 1 . . . B 37 TYR CD1 . 17430 1 390 . 2 1 7 7 TYR CE1 C 13 118.164 0.3 . 1 . . . B 37 TYR CE1 . 17430 1 391 . 2 1 7 7 TYR N N 15 124.827 0.3 . 1 . . . B 37 TYR N . 17430 1 392 . 2 1 8 8 VAL H H 1 8.995 0.020 . 1 . . . B 38 VAL H . 17430 1 393 . 2 1 8 8 VAL HA H 1 4.835 0.020 . 1 . . . B 38 VAL HA . 17430 1 394 . 2 1 8 8 VAL HB H 1 2.213 0.020 . 1 . . . B 38 VAL HB . 17430 1 395 . 2 1 8 8 VAL HG11 H 1 1.089 0.020 . 1 . . . B 38 VAL HG11 . 17430 1 396 . 2 1 8 8 VAL HG12 H 1 1.089 0.020 . 1 . . . B 38 VAL HG12 . 17430 1 397 . 2 1 8 8 VAL HG13 H 1 1.089 0.020 . 1 . . . B 38 VAL HG13 . 17430 1 398 . 2 1 8 8 VAL HG21 H 1 1.024 0.020 . 1 . . . B 38 VAL HG21 . 17430 1 399 . 2 1 8 8 VAL HG22 H 1 1.024 0.020 . 1 . . . B 38 VAL HG22 . 17430 1 400 . 2 1 8 8 VAL HG23 H 1 1.024 0.020 . 1 . . . B 38 VAL HG23 . 17430 1 401 . 2 1 8 8 VAL C C 13 173.009 0.3 . 1 . . . B 38 VAL C . 17430 1 402 . 2 1 8 8 VAL CA C 13 60.885 0.3 . 1 . . . B 38 VAL CA . 17430 1 403 . 2 1 8 8 VAL CB C 13 35.393 0.3 . 1 . . . B 38 VAL CB . 17430 1 404 . 2 1 8 8 VAL CG1 C 13 21.076 0.3 . 1 . . . B 38 VAL CG1 . 17430 1 405 . 2 1 8 8 VAL CG2 C 13 21.005 0.3 . 1 . . . B 38 VAL CG2 . 17430 1 406 . 2 1 8 8 VAL N N 15 124.922 0.3 . 1 . . . B 38 VAL N . 17430 1 407 . 2 1 9 9 ARG H H 1 8.659 0.020 . 1 . . . B 39 ARG H . 17430 1 408 . 2 1 9 9 ARG HA H 1 5.420 0.020 . 1 . . . B 39 ARG HA . 17430 1 409 . 2 1 9 9 ARG HB2 H 1 1.937 0.020 . 2 . . . B 39 ARG HB2 . 17430 1 410 . 2 1 9 9 ARG HB3 H 1 1.805 0.020 . 2 . . . B 39 ARG HB3 . 17430 1 411 . 2 1 9 9 ARG HG2 H 1 1.554 0.020 . 1 . . . B 39 ARG HG2 . 17430 1 412 . 2 1 9 9 ARG HG3 H 1 1.554 0.020 . 1 . . . B 39 ARG HG3 . 17430 1 413 . 2 1 9 9 ARG HD2 H 1 3.296 0.020 . 1 . . . B 39 ARG HD2 . 17430 1 414 . 2 1 9 9 ARG HD3 H 1 3.296 0.020 . 1 . . . B 39 ARG HD3 . 17430 1 415 . 2 1 9 9 ARG HE H 1 7.649 0.020 . 1 . . . B 39 ARG HE . 17430 1 416 . 2 1 9 9 ARG C C 13 175.844 0.3 . 1 . . . B 39 ARG C . 17430 1 417 . 2 1 9 9 ARG CA C 13 54.733 0.3 . 1 . . . B 39 ARG CA . 17430 1 418 . 2 1 9 9 ARG CB C 13 31.830 0.3 . 1 . . . B 39 ARG CB . 17430 1 419 . 2 1 9 9 ARG CG C 13 28.257 0.3 . 1 . . . B 39 ARG CG . 17430 1 420 . 2 1 9 9 ARG CD C 13 43.354 0.3 . 1 . . . B 39 ARG CD . 17430 1 421 . 2 1 9 9 ARG N N 15 127.228 0.3 . 1 . . . B 39 ARG N . 17430 1 422 . 2 1 9 9 ARG NE N 15 84.383 0.3 . 1 . . . B 39 ARG NE . 17430 1 423 . 2 1 10 10 ILE H H 1 8.851 0.020 . 1 . . . B 40 ILE H . 17430 1 424 . 2 1 10 10 ILE HA H 1 4.346 0.020 . 1 . . . B 40 ILE HA . 17430 1 425 . 2 1 10 10 ILE HB H 1 1.780 0.020 . 1 . . . B 40 ILE HB . 17430 1 426 . 2 1 10 10 ILE HG12 H 1 1.582 0.020 . 2 . . . B 40 ILE HG12 . 17430 1 427 . 2 1 10 10 ILE HG13 H 1 1.103 0.020 . 2 . . . B 40 ILE HG13 . 17430 1 428 . 2 1 10 10 ILE HG21 H 1 0.966 0.020 . 1 . . . B 40 ILE HG21 . 17430 1 429 . 2 1 10 10 ILE HG22 H 1 0.966 0.020 . 1 . . . B 40 ILE HG22 . 17430 1 430 . 2 1 10 10 ILE HG23 H 1 0.966 0.020 . 1 . . . B 40 ILE HG23 . 17430 1 431 . 2 1 10 10 ILE HD11 H 1 0.904 0.020 . 1 . . . B 40 ILE HD11 . 17430 1 432 . 2 1 10 10 ILE HD12 H 1 0.904 0.020 . 1 . . . B 40 ILE HD12 . 17430 1 433 . 2 1 10 10 ILE HD13 H 1 0.904 0.020 . 1 . . . B 40 ILE HD13 . 17430 1 434 . 2 1 10 10 ILE C C 13 173.885 0.3 . 1 . . . B 40 ILE C . 17430 1 435 . 2 1 10 10 ILE CA C 13 60.023 0.3 . 1 . . . B 40 ILE CA . 17430 1 436 . 2 1 10 10 ILE CB C 13 40.916 0.3 . 1 . . . B 40 ILE CB . 17430 1 437 . 2 1 10 10 ILE CG1 C 13 27.542 0.3 . 1 . . . B 40 ILE CG1 . 17430 1 438 . 2 1 10 10 ILE CG2 C 13 17.528 0.3 . 1 . . . B 40 ILE CG2 . 17430 1 439 . 2 1 10 10 ILE CD1 C 13 14.133 0.3 . 1 . . . B 40 ILE CD1 . 17430 1 440 . 2 1 10 10 ILE N N 15 125.883 0.3 . 1 . . . B 40 ILE N . 17430 1 441 . 2 1 11 11 ARG H H 1 9.423 0.020 . 1 . . . B 41 ARG H . 17430 1 442 . 2 1 11 11 ARG HA H 1 3.863 0.020 . 1 . . . B 41 ARG HA . 17430 1 443 . 2 1 11 11 ARG HB2 H 1 2.248 0.020 . 2 . . . B 41 ARG HB2 . 17430 1 444 . 2 1 11 11 ARG HB3 H 1 1.961 0.020 . 2 . . . B 41 ARG HB3 . 17430 1 445 . 2 1 11 11 ARG HG2 H 1 1.790 0.020 . 1 . . . B 41 ARG HG2 . 17430 1 446 . 2 1 11 11 ARG HG3 H 1 1.790 0.020 . 1 . . . B 41 ARG HG3 . 17430 1 447 . 2 1 11 11 ARG HD2 H 1 3.289 0.020 . 1 . . . B 41 ARG HD2 . 17430 1 448 . 2 1 11 11 ARG HD3 H 1 3.289 0.020 . 1 . . . B 41 ARG HD3 . 17430 1 449 . 2 1 11 11 ARG HE H 1 7.739 0.020 . 1 . . . B 41 ARG HE . 17430 1 450 . 2 1 11 11 ARG HH11 H 1 7.030 0.020 . 1 . . . B 41 ARG HH11 . 17430 1 451 . 2 1 11 11 ARG HH22 H 1 7.030 0.020 . 1 . . . B 41 ARG HH22 . 17430 1 452 . 2 1 11 11 ARG C C 13 175.822 0.3 . 1 . . . B 41 ARG C . 17430 1 453 . 2 1 11 11 ARG CA C 13 57.151 0.3 . 1 . . . B 41 ARG CA . 17430 1 454 . 2 1 11 11 ARG CB C 13 28.294 0.3 . 1 . . . B 41 ARG CB . 17430 1 455 . 2 1 11 11 ARG CG C 13 28.248 0.3 . 1 . . . B 41 ARG CG . 17430 1 456 . 2 1 11 11 ARG CD C 13 43.537 0.3 . 1 . . . B 41 ARG CD . 17430 1 457 . 2 1 11 11 ARG N N 15 124.867 0.3 . 1 . . . B 41 ARG N . 17430 1 458 . 2 1 11 11 ARG NE N 15 84.638 0.3 . 1 . . . B 41 ARG NE . 17430 1 459 . 2 1 12 12 GLY H H 1 8.521 0.020 . 1 . . . B 42 GLY H . 17430 1 460 . 2 1 12 12 GLY HA2 H 1 3.858 0.020 . 2 . . . B 42 GLY HA2 . 17430 1 461 . 2 1 12 12 GLY HA3 H 1 4.136 0.020 . 2 . . . B 42 GLY HA3 . 17430 1 462 . 2 1 12 12 GLY C C 13 174.253 0.3 . 1 . . . B 42 GLY C . 17430 1 463 . 2 1 12 12 GLY CA C 13 45.896 0.3 . 1 . . . B 42 GLY CA . 17430 1 464 . 2 1 12 12 GLY N N 15 105.753 0.3 . 1 . . . B 42 GLY N . 17430 1 465 . 2 1 13 13 VAL H H 1 8.401 0.020 . 1 . . . B 43 VAL H . 17430 1 466 . 2 1 13 13 VAL HA H 1 4.261 0.020 . 1 . . . B 43 VAL HA . 17430 1 467 . 2 1 13 13 VAL HB H 1 2.351 0.020 . 1 . . . B 43 VAL HB . 17430 1 468 . 2 1 13 13 VAL HG11 H 1 1.040 0.020 . 1 . . . B 43 VAL HG11 . 17430 1 469 . 2 1 13 13 VAL HG12 H 1 1.040 0.020 . 1 . . . B 43 VAL HG12 . 17430 1 470 . 2 1 13 13 VAL HG13 H 1 1.040 0.020 . 1 . . . B 43 VAL HG13 . 17430 1 471 . 2 1 13 13 VAL HG21 H 1 0.966 0.020 . 1 . . . B 43 VAL HG21 . 17430 1 472 . 2 1 13 13 VAL HG22 H 1 0.966 0.020 . 1 . . . B 43 VAL HG22 . 17430 1 473 . 2 1 13 13 VAL HG23 H 1 0.966 0.020 . 1 . . . B 43 VAL HG23 . 17430 1 474 . 2 1 13 13 VAL C C 13 173.941 0.3 . 1 . . . B 43 VAL C . 17430 1 475 . 2 1 13 13 VAL CA C 13 61.850 0.3 . 1 . . . B 43 VAL CA . 17430 1 476 . 2 1 13 13 VAL CB C 13 33.339 0.3 . 1 . . . B 43 VAL CB . 17430 1 477 . 2 1 13 13 VAL CG1 C 13 21.338 0.3 . 1 . . . B 43 VAL CG1 . 17430 1 478 . 2 1 13 13 VAL CG2 C 13 21.269 0.3 . 1 . . . B 43 VAL CG2 . 17430 1 479 . 2 1 13 13 VAL N N 15 122.972 0.3 . 1 . . . B 43 VAL N . 17430 1 480 . 2 1 14 14 LEU H H 1 8.432 0.020 . 1 . . . B 44 LEU H . 17430 1 481 . 2 1 14 14 LEU HA H 1 4.872 0.020 . 1 . . . B 44 LEU HA . 17430 1 482 . 2 1 14 14 LEU HB2 H 1 1.841 0.020 . 2 . . . B 44 LEU HB2 . 17430 1 483 . 2 1 14 14 LEU HB3 H 1 1.229 0.020 . 2 . . . B 44 LEU HB3 . 17430 1 484 . 2 1 14 14 LEU HG H 1 1.163 0.020 . 1 . . . B 44 LEU HG . 17430 1 485 . 2 1 14 14 LEU HD11 H 1 0.845 0.020 . 1 . . . B 44 LEU HD11 . 17430 1 486 . 2 1 14 14 LEU HD12 H 1 0.845 0.020 . 1 . . . B 44 LEU HD12 . 17430 1 487 . 2 1 14 14 LEU HD13 H 1 0.845 0.020 . 1 . . . B 44 LEU HD13 . 17430 1 488 . 2 1 14 14 LEU HD21 H 1 0.316 0.020 . 1 . . . B 44 LEU HD21 . 17430 1 489 . 2 1 14 14 LEU HD22 H 1 0.316 0.020 . 1 . . . B 44 LEU HD22 . 17430 1 490 . 2 1 14 14 LEU HD23 H 1 0.316 0.020 . 1 . . . B 44 LEU HD23 . 17430 1 491 . 2 1 14 14 LEU CA C 13 54.065 0.3 . 1 . . . B 44 LEU CA . 17430 1 492 . 2 1 14 14 LEU CB C 13 43.611 0.3 . 1 . . . B 44 LEU CB . 17430 1 493 . 2 1 14 14 LEU CG C 13 27.422 0.3 . 1 . . . B 44 LEU CG . 17430 1 494 . 2 1 14 14 LEU CD1 C 13 25.673 0.3 . 1 . . . B 44 LEU CD1 . 17430 1 495 . 2 1 14 14 LEU CD2 C 13 22.398 0.3 . 1 . . . B 44 LEU CD2 . 17430 1 496 . 2 1 14 14 LEU N N 15 128.035 0.3 . 1 . . . B 44 LEU N . 17430 1 497 . 2 1 15 15 VAL H H 1 9.185 0.020 . 1 . . . B 45 VAL H . 17430 1 498 . 2 1 15 15 VAL HA H 1 4.211 0.020 . 1 . . . B 45 VAL HA . 17430 1 499 . 2 1 15 15 VAL HB H 1 2.115 0.020 . 1 . . . B 45 VAL HB . 17430 1 500 . 2 1 15 15 VAL HG11 H 1 0.927 0.020 . 1 . . . B 45 VAL HG11 . 17430 1 501 . 2 1 15 15 VAL HG12 H 1 0.927 0.020 . 1 . . . B 45 VAL HG12 . 17430 1 502 . 2 1 15 15 VAL HG13 H 1 0.927 0.020 . 1 . . . B 45 VAL HG13 . 17430 1 503 . 2 1 15 15 VAL HG21 H 1 0.875 0.020 . 1 . . . B 45 VAL HG21 . 17430 1 504 . 2 1 15 15 VAL HG22 H 1 0.875 0.020 . 1 . . . B 45 VAL HG22 . 17430 1 505 . 2 1 15 15 VAL HG23 H 1 0.875 0.020 . 1 . . . B 45 VAL HG23 . 17430 1 506 . 2 1 15 15 VAL C C 13 173.204 0.3 . 1 . . . B 45 VAL C . 17430 1 507 . 2 1 15 15 VAL CA C 13 62.024 0.3 . 1 . . . B 45 VAL CA . 17430 1 508 . 2 1 15 15 VAL CB C 13 33.131 0.3 . 1 . . . B 45 VAL CB . 17430 1 509 . 2 1 15 15 VAL CG1 C 13 20.822 0.3 . 1 . . . B 45 VAL CG1 . 17430 1 510 . 2 1 15 15 VAL CG2 C 13 21.080 0.3 . 1 . . . B 45 VAL CG2 . 17430 1 511 . 2 1 15 15 VAL N N 15 128.507 0.3 . 1 . . . B 45 VAL N . 17430 1 512 . 2 1 16 16 ARG H H 1 8.179 0.020 . 1 . . . B 46 ARG H . 17430 1 513 . 2 1 16 16 ARG HA H 1 5.371 0.020 . 1 . . . B 46 ARG HA . 17430 1 514 . 2 1 16 16 ARG HB2 H 1 1.895 0.020 . 2 . . . B 46 ARG HB2 . 17430 1 515 . 2 1 16 16 ARG HB3 H 1 1.776 0.020 . 2 . . . B 46 ARG HB3 . 17430 1 516 . 2 1 16 16 ARG HG2 H 1 1.680 0.020 . 1 . . . B 46 ARG HG2 . 17430 1 517 . 2 1 16 16 ARG HG3 H 1 1.680 0.020 . 1 . . . B 46 ARG HG3 . 17430 1 518 . 2 1 16 16 ARG HD2 H 1 3.340 0.020 . 1 . . . B 46 ARG HD2 . 17430 1 519 . 2 1 16 16 ARG HD3 H 1 3.340 0.020 . 1 . . . B 46 ARG HD3 . 17430 1 520 . 2 1 16 16 ARG HE H 1 7.590 0.020 . 1 . . . B 46 ARG HE . 17430 1 521 . 2 1 16 16 ARG C C 13 174.951 0.3 . 1 . . . B 46 ARG C . 17430 1 522 . 2 1 16 16 ARG CA C 13 53.884 0.3 . 1 . . . B 46 ARG CA . 17430 1 523 . 2 1 16 16 ARG CB C 13 33.118 0.3 . 1 . . . B 46 ARG CB . 17430 1 524 . 2 1 16 16 ARG CG C 13 26.766 0.3 . 1 . . . B 46 ARG CG . 17430 1 525 . 2 1 16 16 ARG CD C 13 44.321 0.3 . 1 . . . B 46 ARG CD . 17430 1 526 . 2 1 16 16 ARG N N 15 125.621 0.3 . 1 . . . B 46 ARG N . 17430 1 527 . 2 1 16 16 ARG NE N 15 84.655 0.3 . 1 . . . B 46 ARG NE . 17430 1 528 . 2 1 17 17 TYR H H 1 8.963 0.020 . 1 . . . B 47 TYR H . 17430 1 529 . 2 1 17 17 TYR HA H 1 4.751 0.020 . 1 . . . B 47 TYR HA . 17430 1 530 . 2 1 17 17 TYR HB2 H 1 2.980 0.020 . 2 . . . B 47 TYR HB2 . 17430 1 531 . 2 1 17 17 TYR HB3 H 1 2.590 0.020 . 2 . . . B 47 TYR HB3 . 17430 1 532 . 2 1 17 17 TYR HD1 H 1 7.022 0.020 . 1 . . . B 47 TYR HD1 . 17430 1 533 . 2 1 17 17 TYR HD2 H 1 7.022 0.020 . 1 . . . B 47 TYR HD2 . 17430 1 534 . 2 1 17 17 TYR HE1 H 1 6.829 0.020 . 1 . . . B 47 TYR HE1 . 17430 1 535 . 2 1 17 17 TYR HE2 H 1 6.829 0.020 . 1 . . . B 47 TYR HE2 . 17430 1 536 . 2 1 17 17 TYR C C 13 172.523 0.3 . 1 . . . B 47 TYR C . 17430 1 537 . 2 1 17 17 TYR CA C 13 58.567 0.3 . 1 . . . B 47 TYR CA . 17430 1 538 . 2 1 17 17 TYR CB C 13 43.392 0.3 . 1 . . . B 47 TYR CB . 17430 1 539 . 2 1 17 17 TYR CD1 C 13 132.152 0.3 . 1 . . . B 47 TYR CD1 . 17430 1 540 . 2 1 17 17 TYR CE1 C 13 117.923 0.3 . 1 . . . B 47 TYR CE1 . 17430 1 541 . 2 1 17 17 TYR N N 15 124.400 0.3 . 1 . . . B 47 TYR N . 17430 1 542 . 2 1 18 18 ARG H H 1 7.562 0.020 . 1 . . . B 48 ARG H . 17430 1 543 . 2 1 18 18 ARG HA H 1 5.373 0.020 . 1 . . . B 48 ARG HA . 17430 1 544 . 2 1 18 18 ARG HB2 H 1 1.885 0.020 . 1 . . . B 48 ARG HB2 . 17430 1 545 . 2 1 18 18 ARG HB3 H 1 1.885 0.020 . 1 . . . B 48 ARG HB3 . 17430 1 546 . 2 1 18 18 ARG HG2 H 1 1.693 0.020 . 1 . . . B 48 ARG HG2 . 17430 1 547 . 2 1 18 18 ARG HG3 H 1 1.693 0.020 . 1 . . . B 48 ARG HG3 . 17430 1 548 . 2 1 18 18 ARG HD2 H 1 3.305 0.020 . 2 . . . B 48 ARG HD2 . 17430 1 549 . 2 1 18 18 ARG HD3 H 1 3.135 0.020 . 2 . . . B 48 ARG HD3 . 17430 1 550 . 2 1 18 18 ARG HE H 1 7.757 0.020 . 1 . . . B 48 ARG HE . 17430 1 551 . 2 1 18 18 ARG C C 13 173.902 0.3 . 1 . . . B 48 ARG C . 17430 1 552 . 2 1 18 18 ARG CA C 13 54.301 0.3 . 1 . . . B 48 ARG CA . 17430 1 553 . 2 1 18 18 ARG CB C 13 32.944 0.3 . 1 . . . B 48 ARG CB . 17430 1 554 . 2 1 18 18 ARG CG C 13 26.643 0.3 . 1 . . . B 48 ARG CG . 17430 1 555 . 2 1 18 18 ARG CD C 13 43.958 0.3 . 1 . . . B 48 ARG CD . 17430 1 556 . 2 1 18 18 ARG N N 15 124.961 0.3 . 1 . . . B 48 ARG N . 17430 1 557 . 2 1 18 18 ARG NE N 15 85.006 0.3 . 1 . . . B 48 ARG NE . 17430 1 558 . 2 1 19 19 ARG H H 1 8.497 0.020 . 1 . . . B 49 ARG H . 17430 1 559 . 2 1 19 19 ARG HA H 1 4.343 0.020 . 1 . . . B 49 ARG HA . 17430 1 560 . 2 1 19 19 ARG HB2 H 1 1.678 0.020 . 2 . . . B 49 ARG HB2 . 17430 1 561 . 2 1 19 19 ARG HB3 H 1 1.437 0.020 . 2 . . . B 49 ARG HB3 . 17430 1 562 . 2 1 19 19 ARG HG2 H 1 1.330 0.020 . 2 . . . B 49 ARG HG2 . 17430 1 563 . 2 1 19 19 ARG HG3 H 1 1.119 0.020 . 2 . . . B 49 ARG HG3 . 17430 1 564 . 2 1 19 19 ARG HD2 H 1 3.111 0.020 . 2 . . . B 49 ARG HD2 . 17430 1 565 . 2 1 19 19 ARG HD3 H 1 3.048 0.020 . 2 . . . B 49 ARG HD3 . 17430 1 566 . 2 1 19 19 ARG HE H 1 7.085 0.020 . 1 . . . B 49 ARG HE . 17430 1 567 . 2 1 19 19 ARG C C 13 174.203 0.3 . 1 . . . B 49 ARG C . 17430 1 568 . 2 1 19 19 ARG CA C 13 56.388 0.3 . 1 . . . B 49 ARG CA . 17430 1 569 . 2 1 19 19 ARG CB C 13 34.669 0.3 . 1 . . . B 49 ARG CB . 17430 1 570 . 2 1 19 19 ARG CG C 13 27.235 0.3 . 1 . . . B 49 ARG CG . 17430 1 571 . 2 1 19 19 ARG CD C 13 43.280 0.3 . 1 . . . B 49 ARG CD . 17430 1 572 . 2 1 19 19 ARG N N 15 123.800 0.3 . 1 . . . B 49 ARG N . 17430 1 573 . 2 1 19 19 ARG NE N 15 85.776 0.3 . 1 . . . B 49 ARG NE . 17430 1 574 . 2 1 20 20 CYS H H 1 8.577 0.020 . 1 . . . B 50 CYS H . 17430 1 575 . 2 1 20 20 CYS HA H 1 5.982 0.020 . 1 . . . B 50 CYS HA . 17430 1 576 . 2 1 20 20 CYS HB2 H 1 3.163 0.020 . 2 . . . B 50 CYS HB2 . 17430 1 577 . 2 1 20 20 CYS HB3 H 1 2.978 0.020 . 2 . . . B 50 CYS HB3 . 17430 1 578 . 2 1 20 20 CYS C C 13 172.981 0.3 . 1 . . . B 50 CYS C . 17430 1 579 . 2 1 20 20 CYS CA C 13 56.165 0.3 . 1 . . . B 50 CYS CA . 17430 1 580 . 2 1 20 20 CYS CB C 13 48.203 0.3 . 1 . . . B 50 CYS CB . 17430 1 581 . 2 1 20 20 CYS N N 15 120.850 0.3 . 1 . . . B 50 CYS N . 17430 1 582 . 2 1 21 21 TRP H H 1 9.614 0.020 . 1 . . . B 51 TRP H . 17430 1 583 . 2 1 21 21 TRP HA H 1 4.562 0.020 . 1 . . . B 51 TRP HA . 17430 1 584 . 2 1 21 21 TRP HB2 H 1 3.308 0.020 . 2 . . . B 51 TRP HB2 . 17430 1 585 . 2 1 21 21 TRP HB3 H 1 2.979 0.020 . 2 . . . B 51 TRP HB3 . 17430 1 586 . 2 1 21 21 TRP HD1 H 1 7.282 0.020 . 1 . . . B 51 TRP HD1 . 17430 1 587 . 2 1 21 21 TRP HE1 H 1 9.979 0.020 . 1 . . . B 51 TRP HE1 . 17430 1 588 . 2 1 21 21 TRP HE3 H 1 7.449 0.020 . 1 . . . B 51 TRP HE3 . 17430 1 589 . 2 1 21 21 TRP HZ2 H 1 7.317 0.020 . 1 . . . B 51 TRP HZ2 . 17430 1 590 . 2 1 21 21 TRP HZ3 H 1 6.958 0.020 . 1 . . . B 51 TRP HZ3 . 17430 1 591 . 2 1 21 21 TRP HH2 H 1 7.085 0.020 . 1 . . . B 51 TRP HH2 . 17430 1 592 . 2 1 21 21 TRP CA C 13 60.820 0.3 . 1 . . . B 51 TRP CA . 17430 1 593 . 2 1 21 21 TRP CB C 13 32.247 0.3 . 1 . . . B 51 TRP CB . 17430 1 594 . 2 1 21 21 TRP CD1 C 13 126.438 0.3 . 1 . . . B 51 TRP CD1 . 17430 1 595 . 2 1 21 21 TRP CE3 C 13 120.334 0.3 . 1 . . . B 51 TRP CE3 . 17430 1 596 . 2 1 21 21 TRP CZ2 C 13 113.949 0.3 . 1 . . . B 51 TRP CZ2 . 17430 1 597 . 2 1 21 21 TRP CZ3 C 13 121.494 0.3 . 1 . . . B 51 TRP CZ3 . 17430 1 598 . 2 1 21 21 TRP CH2 C 13 123.554 0.3 . 1 . . . B 51 TRP CH2 . 17430 1 599 . 2 1 21 21 TRP N N 15 129.762 0.3 . 1 . . . B 51 TRP N . 17430 1 600 . 2 1 21 21 TRP NE1 N 15 127.932 0.3 . 1 . . . B 51 TRP NE1 . 17430 1 stop_ save_