data_11022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11022 _Entry.Title ; 1H chemical shift assignment for big defensin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-26 _Entry.Accession_date 2007-12-27 _Entry.Last_release_date 2008-11-11 _Entry.Original_release_date 2008-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Takahide Kouno . . . 11022 2 Naoki Fujitani . . . 11022 3 Tsukasa Osaki . . . 11022 4 Shun-ichiro Kawabata . . . 11022 5 Shin-ichiro Nishimura . . . 11022 6 Mineyuki Mizuguchi . . . 11022 7 Tomoyasu Aizawa . . . 11022 8 Makoto Demura . . . 11022 9 Katsutoshi Nitta . . . 11022 10 Keiichi Kawano . . . 11022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 511 11022 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-11-11 2007-12-26 original author . 11022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RNG 'BMRB Entry Tracking System' 11022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18785751 _Citation.Full_citation . _Citation.Title 'A novel beta-defensin structure: a potential strategy of big defensin for overcoming resistance by Gram-positive bacteria.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 40 _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 10611 _Citation.Page_last 10619 _Citation.Year 2008 _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 Takahide Kouno . . . 11022 1 2 Naoki Fujitani . . . 11022 1 3 Mineyuki Mizuguchi . . . 11022 1 4 Tsukasa Osaki . . . 11022 1 5 Shin-ichiro Nishimura . . . 11022 1 6 Shun-ichiro Kawabata . . . 11022 1 7 Tomoyasu Aizawa . . . 11022 1 8 Makoto Demura . . . 11022 1 9 Katsutoshi Nitta . . . 11022 1 10 Keiichi Kawano . . . 11022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11022 _Assembly.ID 1 _Assembly.Name 'big defensin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'antimicrobial protein' 1 $big_defensin A . yes native no no . . . 11022 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 desulfide single . 1 'antimicrobial protein' 1 CYS 45 45 SG . 1 'antimicrobial protein' 1 CYS 75 75 SG . . . . . . . . . . 11022 1 2 desulfide single . 1 'antimicrobial protein' 1 CYS 52 52 SG . 1 'antimicrobial protein' 1 CYS 70 70 SG . . . . . . . . . . 11022 1 3 desulfide single . 1 'antimicrobial protein' 1 CYS 56 56 SG . 1 'antimicrobial protein' 1 CYS 76 76 SG . . . . . . . . . . 11022 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 75 75 HG . 15 CYS HG 11022 1 . . 1 1 CYS 76 76 HG . 18 CYS HG 11022 1 . . 1 1 CYS 56 56 HG . 15 CYS HG 11022 1 . . 1 1 CYS 70 70 HG . 18 CYS HG 11022 1 . . 1 1 CYS 45 45 HG . 15 CYS HG 11022 1 . . 1 1 CYS 52 52 HG . 18 CYS HG 11022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_big_defensin _Entity.Sf_category entity _Entity.Sf_framecode big_defensin _Entity.Entry_ID 11022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'antimicrobial protein' _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 ; NPLIPAIYIGATVGPSVWAY LVALVGAAAVTAANIRRASS DNHSCAGNRGWCRSKCFRHE YVDTYYSAVCGRYFCCRSR ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8649.946 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Disulfide pairings are Cys-45/Cys-75, Cys-52/Cys-70, and Cys-56/Cys-76' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 2RNG . "Solution Structure Of Big Defensin" . . . . . 100.00 79 100.00 100.00 1.16e-48 . . . . 11022 1 2 no GB AAB36095 . "defensin, tachyplesin=anti-LPS factor [Tachypleus tridentatus, hemolymph plasma, hemocytes, Peptide, 79 aa]" . . . . . 100.00 79 100.00 100.00 1.16e-48 . . . . 11022 1 3 no PRF 2108380A . "big defensin" . . . . . 100.00 79 100.00 100.00 1.16e-48 . . . . 11022 1 4 no PRF 2112271A . "big defensin" . . . . . 100.00 79 100.00 100.00 1.16e-48 . . . . 11022 1 5 no SP P80957 . "RecName: Full=Big defensin; Flags: Precursor [Tachypleus tridentatus]" . . . . . 100.00 117 100.00 100.00 7.13e-50 . . . . 11022 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 . ASN . 11022 1 2 . PRO . 11022 1 3 . LEU . 11022 1 4 . ILE . 11022 1 5 . PRO . 11022 1 6 . ALA . 11022 1 7 . ILE . 11022 1 8 . TYR . 11022 1 9 . ILE . 11022 1 10 . GLY . 11022 1 11 . ALA . 11022 1 12 . THR . 11022 1 13 . VAL . 11022 1 14 . GLY . 11022 1 15 . PRO . 11022 1 16 . SER . 11022 1 17 . VAL . 11022 1 18 . TRP . 11022 1 19 . ALA . 11022 1 20 . TYR . 11022 1 21 . LEU . 11022 1 22 . VAL . 11022 1 23 . ALA . 11022 1 24 . LEU . 11022 1 25 . VAL . 11022 1 26 . GLY . 11022 1 27 . ALA . 11022 1 28 . ALA . 11022 1 29 . ALA . 11022 1 30 . VAL . 11022 1 31 . THR . 11022 1 32 . ALA . 11022 1 33 . ALA . 11022 1 34 . ASN . 11022 1 35 . ILE . 11022 1 36 . ARG . 11022 1 37 . ARG . 11022 1 38 . ALA . 11022 1 39 . SER . 11022 1 40 . SER . 11022 1 41 . ASP . 11022 1 42 . ASN . 11022 1 43 . HIS . 11022 1 44 . SER . 11022 1 45 . CYS . 11022 1 46 . ALA . 11022 1 47 . GLY . 11022 1 48 . ASN . 11022 1 49 . ARG . 11022 1 50 . GLY . 11022 1 51 . TRP . 11022 1 52 . CYS . 11022 1 53 . ARG . 11022 1 54 . SER . 11022 1 55 . LYS . 11022 1 56 . CYS . 11022 1 57 . PHE . 11022 1 58 . ARG . 11022 1 59 . HIS . 11022 1 60 . GLU . 11022 1 61 . TYR . 11022 1 62 . VAL . 11022 1 63 . ASP . 11022 1 64 . THR . 11022 1 65 . TYR . 11022 1 66 . TYR . 11022 1 67 . SER . 11022 1 68 . ALA . 11022 1 69 . VAL . 11022 1 70 . CYS . 11022 1 71 . GLY . 11022 1 72 . ARG . 11022 1 73 . TYR . 11022 1 74 . PHE . 11022 1 75 . CYS . 11022 1 76 . CYS . 11022 1 77 . ARG . 11022 1 78 . SER . 11022 1 79 . ARG . 11022 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 . ASN 1 1 11022 1 . PRO 2 2 11022 1 . LEU 3 3 11022 1 . ILE 4 4 11022 1 . PRO 5 5 11022 1 . ALA 6 6 11022 1 . ILE 7 7 11022 1 . TYR 8 8 11022 1 . ILE 9 9 11022 1 . GLY 10 10 11022 1 . ALA 11 11 11022 1 . THR 12 12 11022 1 . VAL 13 13 11022 1 . GLY 14 14 11022 1 . PRO 15 15 11022 1 . SER 16 16 11022 1 . VAL 17 17 11022 1 . TRP 18 18 11022 1 . ALA 19 19 11022 1 . TYR 20 20 11022 1 . LEU 21 21 11022 1 . VAL 22 22 11022 1 . ALA 23 23 11022 1 . LEU 24 24 11022 1 . VAL 25 25 11022 1 . GLY 26 26 11022 1 . ALA 27 27 11022 1 . ALA 28 28 11022 1 . ALA 29 29 11022 1 . VAL 30 30 11022 1 . THR 31 31 11022 1 . ALA 32 32 11022 1 . ALA 33 33 11022 1 . ASN 34 34 11022 1 . ILE 35 35 11022 1 . ARG 36 36 11022 1 . ARG 37 37 11022 1 . ALA 38 38 11022 1 . SER 39 39 11022 1 . SER 40 40 11022 1 . ASP 41 41 11022 1 . ASN 42 42 11022 1 . HIS 43 43 11022 1 . SER 44 44 11022 1 . CYS 45 45 11022 1 . ALA 46 46 11022 1 . GLY 47 47 11022 1 . ASN 48 48 11022 1 . ARG 49 49 11022 1 . GLY 50 50 11022 1 . TRP 51 51 11022 1 . CYS 52 52 11022 1 . ARG 53 53 11022 1 . SER 54 54 11022 1 . LYS 55 55 11022 1 . CYS 56 56 11022 1 . PHE 57 57 11022 1 . ARG 58 58 11022 1 . HIS 59 59 11022 1 . GLU 60 60 11022 1 . TYR 61 61 11022 1 . VAL 62 62 11022 1 . ASP 63 63 11022 1 . THR 64 64 11022 1 . TYR 65 65 11022 1 . TYR 66 66 11022 1 . SER 67 67 11022 1 . ALA 68 68 11022 1 . VAL 69 69 11022 1 . CYS 70 70 11022 1 . GLY 71 71 11022 1 . ARG 72 72 11022 1 . TYR 73 73 11022 1 . PHE 74 74 11022 1 . CYS 75 75 11022 1 . CYS 76 76 11022 1 . ARG 77 77 11022 1 . SER 78 78 11022 1 . ARG 79 79 11022 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 11022 _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 $big_defensin . 6853 organism . 'Tachypleus tridentatus' 'Tachypleus tridentatus' . . Eukaryota Metazoa Tachypleus tridentatus . . . . . . . . . . . . . . . . . . . . . 11022 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 11022 _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 $big_defensin . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11022 _Sample.ID 1 _Sample.Type solution _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 'big defensin' 'natural abundance' . . 1 $big_defensin . . 0.12 . . mM . . . . 11022 1 2 'acetic acid' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 11022 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 11022 1 4 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 11022 1 5 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 11022 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 11022 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11022 _Sample.ID 2 _Sample.Type solution _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 'big defensin' 'natural abundance' . . 1 $big_defensin . . 0.12 . . mM . . . . 11022 2 2 'acetic acid' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 11022 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 11022 2 4 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 11022 2 5 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 11022 2 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 11022 _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 3.5 . pH 11022 1 pressure 1 . atm 11022 1 temperature 298 . K 11022 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11022 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11022 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 11022 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 11022 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11022 2 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 11022 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11022 _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 . . . 11022 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 11022 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11022 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11022 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11022 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11022 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11022 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11022 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 11022 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11022 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 11022 _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 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11022 1 5 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 11022 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 2 2 PRO HA H 1 4.50 0.02 . 1 . . . . 2 PRO HA . 11022 1 2 . 1 1 2 2 PRO HB2 H 1 1.81 0.02 . 1 . . . . 2 PRO HB2 . 11022 1 3 . 1 1 2 2 PRO HB3 H 1 2.30 0.02 . 1 . . . . 2 PRO HB3 . 11022 1 4 . 1 1 2 2 PRO HG2 H 1 2.02 0.02 . 1 . . . . 2 PRO HG2 . 11022 1 5 . 1 1 2 2 PRO HG3 H 1 2.02 0.02 . 1 . . . . 2 PRO HG3 . 11022 1 6 . 1 1 2 2 PRO HD2 H 1 3.61 0.02 . 1 . . . . 2 PRO HD2 . 11022 1 7 . 1 1 2 2 PRO HD3 H 1 3.74 0.02 . 1 . . . . 2 PRO HD3 . 11022 1 8 . 1 1 3 3 LEU H H 1 8.16 0.02 . 1 . . . . 3 LEU H . 11022 1 9 . 1 1 3 3 LEU HA H 1 4.35 0.02 . 1 . . . . 3 LEU HA . 11022 1 10 . 1 1 3 3 LEU HB2 H 1 1.48 0.02 . 1 . . . . 3 LEU HB2 . 11022 1 11 . 1 1 3 3 LEU HB3 H 1 1.53 0.02 . 1 . . . . 3 LEU HB3 . 11022 1 12 . 1 1 3 3 LEU HG H 1 1.63 0.02 . 1 . . . . 3 LEU HG . 11022 1 13 . 1 1 3 3 LEU HD11 H 1 0.91 0.02 . 1 . . . . 3 LEU HD1 . 11022 1 14 . 1 1 3 3 LEU HD12 H 1 0.91 0.02 . 1 . . . . 3 LEU HD1 . 11022 1 15 . 1 1 3 3 LEU HD13 H 1 0.91 0.02 . 1 . . . . 3 LEU HD1 . 11022 1 16 . 1 1 3 3 LEU HD21 H 1 0.86 0.02 . 1 . . . . 3 LEU HD2 . 11022 1 17 . 1 1 3 3 LEU HD22 H 1 0.86 0.02 . 1 . . . . 3 LEU HD2 . 11022 1 18 . 1 1 3 3 LEU HD23 H 1 0.86 0.02 . 1 . . . . 3 LEU HD2 . 11022 1 19 . 1 1 4 4 ILE H H 1 8.16 0.02 . 1 . . . . 4 ILE H . 11022 1 20 . 1 1 4 4 ILE HA H 1 4.03 0.02 . 1 . . . . 4 ILE HA . 11022 1 21 . 1 1 4 4 ILE HB H 1 1.67 0.02 . 1 . . . . 4 ILE HB . 11022 1 22 . 1 1 4 4 ILE HG12 H 1 0.79 0.02 . 1 . . . . 4 ILE HG12 . 11022 1 23 . 1 1 4 4 ILE HG13 H 1 0.79 0.02 . 1 . . . . 4 ILE HG13 . 11022 1 24 . 1 1 4 4 ILE HG21 H 1 0.92 0.02 . 1 . . . . 4 ILE HG2 . 11022 1 25 . 1 1 4 4 ILE HG22 H 1 0.92 0.02 . 1 . . . . 4 ILE HG2 . 11022 1 26 . 1 1 4 4 ILE HG23 H 1 0.92 0.02 . 1 . . . . 4 ILE HG2 . 11022 1 27 . 1 1 4 4 ILE HD11 H 1 0.64 0.02 . 1 . . . . 4 ILE HD1 . 11022 1 28 . 1 1 4 4 ILE HD12 H 1 0.64 0.02 . 1 . . . . 4 ILE HD1 . 11022 1 29 . 1 1 4 4 ILE HD13 H 1 0.64 0.02 . 1 . . . . 4 ILE HD1 . 11022 1 30 . 1 1 5 5 PRO HA H 1 4.36 0.02 . 1 . . . . 5 PRO HA . 11022 1 31 . 1 1 5 5 PRO HB2 H 1 2.03 0.02 . 1 . . . . 5 PRO HB2 . 11022 1 32 . 1 1 5 5 PRO HB3 H 1 2.53 0.02 . 1 . . . . 5 PRO HB3 . 11022 1 33 . 1 1 5 5 PRO HG2 H 1 2.13 0.02 . 1 . . . . 5 PRO HG2 . 11022 1 34 . 1 1 5 5 PRO HG3 H 1 2.34 0.02 . 1 . . . . 5 PRO HG3 . 11022 1 35 . 1 1 5 5 PRO HD2 H 1 3.50 0.02 . 1 . . . . 5 PRO HD2 . 11022 1 36 . 1 1 5 5 PRO HD3 H 1 4.20 0.02 . 1 . . . . 5 PRO HD3 . 11022 1 37 . 1 1 6 6 ALA H H 1 8.32 0.02 . 1 . . . . 6 ALA H . 11022 1 38 . 1 1 6 6 ALA HA H 1 4.00 0.02 . 1 . . . . 6 ALA HA . 11022 1 39 . 1 1 6 6 ALA HB1 H 1 1.46 0.02 . 1 . . . . 6 ALA HB . 11022 1 40 . 1 1 6 6 ALA HB2 H 1 1.46 0.02 . 1 . . . . 6 ALA HB . 11022 1 41 . 1 1 6 6 ALA HB3 H 1 1.46 0.02 . 1 . . . . 6 ALA HB . 11022 1 42 . 1 1 7 7 ILE H H 1 7.72 0.02 . 1 . . . . 7 ILE H . 11022 1 43 . 1 1 7 7 ILE HA H 1 3.88 0.02 . 1 . . . . 7 ILE HA . 11022 1 44 . 1 1 7 7 ILE HB H 1 1.40 0.02 . 1 . . . . 7 ILE HB . 11022 1 45 . 1 1 7 7 ILE HG12 H 1 0.66 0.02 . 1 . . . . 7 ILE HG12 . 11022 1 46 . 1 1 7 7 ILE HG13 H 1 0.66 0.02 . 1 . . . . 7 ILE HG13 . 11022 1 47 . 1 1 7 7 ILE HG21 H 1 -0.03 0.02 . 1 . . . . 7 ILE HG2 . 11022 1 48 . 1 1 7 7 ILE HG22 H 1 -0.03 0.02 . 1 . . . . 7 ILE HG2 . 11022 1 49 . 1 1 7 7 ILE HG23 H 1 -0.03 0.02 . 1 . . . . 7 ILE HG2 . 11022 1 50 . 1 1 7 7 ILE HD11 H 1 0.15 0.02 . 1 . . . . 7 ILE HD1 . 11022 1 51 . 1 1 7 7 ILE HD12 H 1 0.15 0.02 . 1 . . . . 7 ILE HD1 . 11022 1 52 . 1 1 7 7 ILE HD13 H 1 0.15 0.02 . 1 . . . . 7 ILE HD1 . 11022 1 53 . 1 1 8 8 TYR H H 1 7.53 0.02 . 1 . . . . 8 TYR H . 11022 1 54 . 1 1 8 8 TYR HA H 1 4.23 0.02 . 1 . . . . 8 TYR HA . 11022 1 55 . 1 1 8 8 TYR HB2 H 1 2.57 0.02 . 1 . . . . 8 TYR HB2 . 11022 1 56 . 1 1 8 8 TYR HB3 H 1 3.11 0.02 . 1 . . . . 8 TYR HB3 . 11022 1 57 . 1 1 8 8 TYR HD1 H 1 7.02 0.02 . 1 . . . . 8 TYR HD1 . 11022 1 58 . 1 1 8 8 TYR HD2 H 1 7.02 0.02 . 1 . . . . 8 TYR HD2 . 11022 1 59 . 1 1 8 8 TYR HE1 H 1 6.68 0.02 . 1 . . . . 8 TYR HE1 . 11022 1 60 . 1 1 8 8 TYR HE2 H 1 6.68 0.02 . 1 . . . . 8 TYR HE2 . 11022 1 61 . 1 1 9 9 ILE H H 1 7.35 0.02 . 1 . . . . 9 ILE H . 11022 1 62 . 1 1 9 9 ILE HA H 1 3.62 0.02 . 1 . . . . 9 ILE HA . 11022 1 63 . 1 1 9 9 ILE HB H 1 2.02 0.02 . 1 . . . . 9 ILE HB . 11022 1 64 . 1 1 9 9 ILE HG12 H 1 1.32 0.02 . 1 . . . . 9 ILE HG12 . 11022 1 65 . 1 1 9 9 ILE HG13 H 1 1.73 0.02 . 1 . . . . 9 ILE HG13 . 11022 1 66 . 1 1 9 9 ILE HG21 H 1 1.01 0.02 . 1 . . . . 9 ILE HG2 . 11022 1 67 . 1 1 9 9 ILE HG22 H 1 1.01 0.02 . 1 . . . . 9 ILE HG2 . 11022 1 68 . 1 1 9 9 ILE HG23 H 1 1.01 0.02 . 1 . . . . 9 ILE HG2 . 11022 1 69 . 1 1 9 9 ILE HD11 H 1 0.93 0.02 . 1 . . . . 9 ILE HD1 . 11022 1 70 . 1 1 9 9 ILE HD12 H 1 0.93 0.02 . 1 . . . . 9 ILE HD1 . 11022 1 71 . 1 1 9 9 ILE HD13 H 1 0.93 0.02 . 1 . . . . 9 ILE HD1 . 11022 1 72 . 1 1 10 10 GLY H H 1 8.20 0.02 . 1 . . . . 10 GLY H . 11022 1 73 . 1 1 10 10 GLY HA2 H 1 4.00 0.02 . 1 . . . . 10 GLY HA2 . 11022 1 74 . 1 1 10 10 GLY HA3 H 1 4.13 0.02 . 1 . . . . 10 GLY HA3 . 11022 1 75 . 1 1 11 11 ALA H H 1 8.13 0.02 . 1 . . . . 11 ALA H . 11022 1 76 . 1 1 11 11 ALA HA H 1 4.40 0.02 . 1 . . . . 11 ALA HA . 11022 1 77 . 1 1 11 11 ALA HB1 H 1 1.55 0.02 . 1 . . . . 11 ALA HB . 11022 1 78 . 1 1 11 11 ALA HB2 H 1 1.55 0.02 . 1 . . . . 11 ALA HB . 11022 1 79 . 1 1 11 11 ALA HB3 H 1 1.55 0.02 . 1 . . . . 11 ALA HB . 11022 1 80 . 1 1 12 12 THR H H 1 8.13 0.02 . 1 . . . . 12 THR H . 11022 1 81 . 1 1 12 12 THR HA H 1 4.97 0.02 . 1 . . . . 12 THR HA . 11022 1 82 . 1 1 12 12 THR HB H 1 3.56 0.02 . 1 . . . . 12 THR HB . 11022 1 83 . 1 1 12 12 THR HG21 H 1 0.73 0.02 . 1 . . . . 12 THR HG2 . 11022 1 84 . 1 1 12 12 THR HG22 H 1 0.73 0.02 . 1 . . . . 12 THR HG2 . 11022 1 85 . 1 1 12 12 THR HG23 H 1 0.73 0.02 . 1 . . . . 12 THR HG2 . 11022 1 86 . 1 1 13 13 VAL H H 1 8.69 0.02 . 1 . . . . 13 VAL H . 11022 1 87 . 1 1 13 13 VAL HA H 1 4.69 0.02 . 1 . . . . 13 VAL HA . 11022 1 88 . 1 1 13 13 VAL HB H 1 2.29 0.02 . 1 . . . . 13 VAL HB . 11022 1 89 . 1 1 13 13 VAL HG11 H 1 1.05 0.02 . 1 . . . . 13 VAL HG1 . 11022 1 90 . 1 1 13 13 VAL HG12 H 1 1.05 0.02 . 1 . . . . 13 VAL HG1 . 11022 1 91 . 1 1 13 13 VAL HG13 H 1 1.05 0.02 . 1 . . . . 13 VAL HG1 . 11022 1 92 . 1 1 13 13 VAL HG21 H 1 1.05 0.02 . 1 . . . . 13 VAL HG2 . 11022 1 93 . 1 1 13 13 VAL HG22 H 1 1.05 0.02 . 1 . . . . 13 VAL HG2 . 11022 1 94 . 1 1 13 13 VAL HG23 H 1 1.05 0.02 . 1 . . . . 13 VAL HG2 . 11022 1 95 . 1 1 14 14 GLY H H 1 8.44 0.02 . 1 . . . . 14 GLY H . 11022 1 96 . 1 1 14 14 GLY HA2 H 1 4.36 0.02 . 1 . . . . 14 GLY HA2 . 11022 1 97 . 1 1 14 14 GLY HA3 H 1 3.58 0.02 . 1 . . . . 14 GLY HA3 . 11022 1 98 . 1 1 15 15 PRO HA H 1 4.12 0.02 . 1 . . . . 15 PRO HA . 11022 1 99 . 1 1 15 15 PRO HB2 H 1 2.01 0.02 . 1 . . . . 15 PRO HB2 . 11022 1 100 . 1 1 15 15 PRO HB3 H 1 2.38 0.02 . 1 . . . . 15 PRO HB3 . 11022 1 101 . 1 1 15 15 PRO HG2 H 1 2.03 0.02 . 1 . . . . 15 PRO HG2 . 11022 1 102 . 1 1 15 15 PRO HG3 H 1 1.91 0.02 . 1 . . . . 15 PRO HG3 . 11022 1 103 . 1 1 15 15 PRO HD2 H 1 3.35 0.02 . 1 . . . . 15 PRO HD2 . 11022 1 104 . 1 1 15 15 PRO HD3 H 1 3.55 0.02 . 1 . . . . 15 PRO HD3 . 11022 1 105 . 1 1 16 16 SER H H 1 8.88 0.02 . 1 . . . . 16 SER H . 11022 1 106 . 1 1 16 16 SER HA H 1 4.38 0.02 . 1 . . . . 16 SER HA . 11022 1 107 . 1 1 16 16 SER HB2 H 1 3.95 0.02 . 1 . . . . 16 SER HB2 . 11022 1 108 . 1 1 16 16 SER HB3 H 1 3.95 0.02 . 1 . . . . 16 SER HB3 . 11022 1 109 . 1 1 17 17 VAL H H 1 7.26 0.02 . 1 . . . . 17 VAL H . 11022 1 110 . 1 1 17 17 VAL HA H 1 3.94 0.02 . 1 . . . . 17 VAL HA . 11022 1 111 . 1 1 17 17 VAL HB H 1 2.15 0.02 . 1 . . . . 17 VAL HB . 11022 1 112 . 1 1 17 17 VAL HG11 H 1 1.08 0.02 . 1 . . . . 17 VAL HG1 . 11022 1 113 . 1 1 17 17 VAL HG12 H 1 1.08 0.02 . 1 . . . . 17 VAL HG1 . 11022 1 114 . 1 1 17 17 VAL HG13 H 1 1.08 0.02 . 1 . . . . 17 VAL HG1 . 11022 1 115 . 1 1 17 17 VAL HG21 H 1 1.12 0.02 . 1 . . . . 17 VAL HG2 . 11022 1 116 . 1 1 17 17 VAL HG22 H 1 1.12 0.02 . 1 . . . . 17 VAL HG2 . 11022 1 117 . 1 1 17 17 VAL HG23 H 1 1.12 0.02 . 1 . . . . 17 VAL HG2 . 11022 1 118 . 1 1 18 18 TRP H H 1 8.84 0.02 . 1 . . . . 18 TRP H . 11022 1 119 . 1 1 18 18 TRP HA H 1 3.81 0.02 . 1 . . . . 18 TRP HA . 11022 1 120 . 1 1 18 18 TRP HB2 H 1 3.09 0.02 . 1 . . . . 18 TRP HB2 . 11022 1 121 . 1 1 18 18 TRP HB3 H 1 3.29 0.02 . 1 . . . . 18 TRP HB3 . 11022 1 122 . 1 1 18 18 TRP HD1 H 1 7.04 0.02 . 1 . . . . 18 TRP HD1 . 11022 1 123 . 1 1 18 18 TRP HE1 H 1 10.18 0.02 . 1 . . . . 18 TRP HE1 . 11022 1 124 . 1 1 18 18 TRP HZ2 H 1 7.32 0.02 . 1 . . . . 18 TRP HZ2 . 11022 1 125 . 1 1 19 19 ALA H H 1 7.94 0.02 . 1 . . . . 19 ALA H . 11022 1 126 . 1 1 19 19 ALA HA H 1 3.95 0.02 . 1 . . . . 19 ALA HA . 11022 1 127 . 1 1 19 19 ALA HB1 H 1 1.57 0.02 . 1 . . . . 19 ALA HB . 11022 1 128 . 1 1 19 19 ALA HB2 H 1 1.57 0.02 . 1 . . . . 19 ALA HB . 11022 1 129 . 1 1 19 19 ALA HB3 H 1 1.57 0.02 . 1 . . . . 19 ALA HB . 11022 1 130 . 1 1 20 20 TYR H H 1 7.50 0.02 . 1 . . . . 20 TYR H . 11022 1 131 . 1 1 20 20 TYR HA H 1 4.26 0.02 . 1 . . . . 20 TYR HA . 11022 1 132 . 1 1 20 20 TYR HB2 H 1 3.27 0.02 . 1 . . . . 20 TYR HB2 . 11022 1 133 . 1 1 20 20 TYR HB3 H 1 3.23 0.02 . 1 . . . . 20 TYR HB3 . 11022 1 134 . 1 1 20 20 TYR HD1 H 1 6.99 0.02 . 1 . . . . 20 TYR HD1 . 11022 1 135 . 1 1 20 20 TYR HD2 H 1 6.99 0.02 . 1 . . . . 20 TYR HD2 . 11022 1 136 . 1 1 20 20 TYR HE1 H 1 6.67 0.02 . 1 . . . . 20 TYR HE1 . 11022 1 137 . 1 1 20 20 TYR HE2 H 1 6.67 0.02 . 1 . . . . 20 TYR HE2 . 11022 1 138 . 1 1 21 21 LEU H H 1 8.10 0.02 . 1 . . . . 21 LEU H . 11022 1 139 . 1 1 21 21 LEU HA H 1 3.38 0.02 . 1 . . . . 21 LEU HA . 11022 1 140 . 1 1 21 21 LEU HB2 H 1 0.73 0.02 . 1 . . . . 21 LEU HB2 . 11022 1 141 . 1 1 21 21 LEU HB3 H 1 1.53 0.02 . 1 . . . . 21 LEU HB3 . 11022 1 142 . 1 1 21 21 LEU HG H 1 1.57 0.02 . 1 . . . . 21 LEU HG . 11022 1 143 . 1 1 21 21 LEU HD11 H 1 0.45 0.02 . 1 . . . . 21 LEU HD1 . 11022 1 144 . 1 1 21 21 LEU HD12 H 1 0.45 0.02 . 1 . . . . 21 LEU HD1 . 11022 1 145 . 1 1 21 21 LEU HD13 H 1 0.45 0.02 . 1 . . . . 21 LEU HD1 . 11022 1 146 . 1 1 21 21 LEU HD21 H 1 0.10 0.02 . 1 . . . . 21 LEU HD2 . 11022 1 147 . 1 1 21 21 LEU HD22 H 1 0.10 0.02 . 1 . . . . 21 LEU HD2 . 11022 1 148 . 1 1 21 21 LEU HD23 H 1 0.10 0.02 . 1 . . . . 21 LEU HD2 . 11022 1 149 . 1 1 22 22 VAL H H 1 8.39 0.02 . 1 . . . . 22 VAL H . 11022 1 150 . 1 1 22 22 VAL HA H 1 2.82 0.02 . 1 . . . . 22 VAL HA . 11022 1 151 . 1 1 22 22 VAL HB H 1 1.65 0.02 . 1 . . . . 22 VAL HB . 11022 1 152 . 1 1 22 22 VAL HG11 H 1 0.66 0.02 . 1 . . . . 22 VAL HG1 . 11022 1 153 . 1 1 22 22 VAL HG12 H 1 0.66 0.02 . 1 . . . . 22 VAL HG1 . 11022 1 154 . 1 1 22 22 VAL HG13 H 1 0.66 0.02 . 1 . . . . 22 VAL HG1 . 11022 1 155 . 1 1 22 22 VAL HG21 H 1 0.11 0.02 . 1 . . . . 22 VAL HG2 . 11022 1 156 . 1 1 22 22 VAL HG22 H 1 0.11 0.02 . 1 . . . . 22 VAL HG2 . 11022 1 157 . 1 1 22 22 VAL HG23 H 1 0.11 0.02 . 1 . . . . 22 VAL HG2 . 11022 1 158 . 1 1 23 23 ALA H H 1 7.53 0.02 . 1 . . . . 23 ALA H . 11022 1 159 . 1 1 23 23 ALA HA H 1 3.98 0.02 . 1 . . . . 23 ALA HA . 11022 1 160 . 1 1 23 23 ALA HB1 H 1 1.38 0.02 . 1 . . . . 23 ALA HB . 11022 1 161 . 1 1 23 23 ALA HB2 H 1 1.38 0.02 . 1 . . . . 23 ALA HB . 11022 1 162 . 1 1 23 23 ALA HB3 H 1 1.38 0.02 . 1 . . . . 23 ALA HB . 11022 1 163 . 1 1 24 24 LEU H H 1 7.51 0.02 . 1 . . . . 24 LEU H . 11022 1 164 . 1 1 24 24 LEU HA H 1 3.98 0.02 . 1 . . . . 24 LEU HA . 11022 1 165 . 1 1 24 24 LEU HB2 H 1 1.17 0.02 . 1 . . . . 24 LEU HB2 . 11022 1 166 . 1 1 24 24 LEU HB3 H 1 1.54 0.02 . 1 . . . . 24 LEU HB3 . 11022 1 167 . 1 1 24 24 LEU HG H 1 1.33 0.02 . 1 . . . . 24 LEU HG . 11022 1 168 . 1 1 24 24 LEU HD11 H 1 0.76 0.02 . 1 . . . . 24 LEU HD1 . 11022 1 169 . 1 1 24 24 LEU HD12 H 1 0.76 0.02 . 1 . . . . 24 LEU HD1 . 11022 1 170 . 1 1 24 24 LEU HD13 H 1 0.76 0.02 . 1 . . . . 24 LEU HD1 . 11022 1 171 . 1 1 24 24 LEU HD21 H 1 0.69 0.02 . 1 . . . . 24 LEU HD2 . 11022 1 172 . 1 1 24 24 LEU HD22 H 1 0.69 0.02 . 1 . . . . 24 LEU HD2 . 11022 1 173 . 1 1 24 24 LEU HD23 H 1 0.69 0.02 . 1 . . . . 24 LEU HD2 . 11022 1 174 . 1 1 25 25 VAL H H 1 7.78 0.02 . 1 . . . . 25 VAL H . 11022 1 175 . 1 1 25 25 VAL HA H 1 4.55 0.02 . 1 . . . . 25 VAL HA . 11022 1 176 . 1 1 25 25 VAL HB H 1 2.22 0.02 . 1 . . . . 25 VAL HB . 11022 1 177 . 1 1 25 25 VAL HG11 H 1 0.73 0.02 . 1 . . . . 25 VAL HG1 . 11022 1 178 . 1 1 25 25 VAL HG12 H 1 0.73 0.02 . 1 . . . . 25 VAL HG1 . 11022 1 179 . 1 1 25 25 VAL HG13 H 1 0.73 0.02 . 1 . . . . 25 VAL HG1 . 11022 1 180 . 1 1 25 25 VAL HG21 H 1 0.64 0.02 . 1 . . . . 25 VAL HG2 . 11022 1 181 . 1 1 25 25 VAL HG22 H 1 0.64 0.02 . 1 . . . . 25 VAL HG2 . 11022 1 182 . 1 1 25 25 VAL HG23 H 1 0.64 0.02 . 1 . . . . 25 VAL HG2 . 11022 1 183 . 1 1 26 26 GLY H H 1 7.79 0.02 . 1 . . . . 26 GLY H . 11022 1 184 . 1 1 26 26 GLY HA2 H 1 3.89 0.02 . 1 . . . . 26 GLY HA2 . 11022 1 185 . 1 1 26 26 GLY HA3 H 1 4.43 0.02 . 1 . . . . 26 GLY HA3 . 11022 1 186 . 1 1 27 27 ALA H H 1 8.63 0.02 . 1 . . . . 27 ALA H . 11022 1 187 . 1 1 27 27 ALA HA H 1 3.70 0.02 . 1 . . . . 27 ALA HA . 11022 1 188 . 1 1 27 27 ALA HB1 H 1 1.43 0.02 . 1 . . . . 27 ALA HB . 11022 1 189 . 1 1 27 27 ALA HB2 H 1 1.43 0.02 . 1 . . . . 27 ALA HB . 11022 1 190 . 1 1 27 27 ALA HB3 H 1 1.43 0.02 . 1 . . . . 27 ALA HB . 11022 1 191 . 1 1 28 28 ALA H H 1 8.49 0.02 . 1 . . . . 28 ALA H . 11022 1 192 . 1 1 28 28 ALA HA H 1 4.07 0.02 . 1 . . . . 28 ALA HA . 11022 1 193 . 1 1 28 28 ALA HB1 H 1 1.41 0.02 . 1 . . . . 28 ALA HB . 11022 1 194 . 1 1 28 28 ALA HB2 H 1 1.41 0.02 . 1 . . . . 28 ALA HB . 11022 1 195 . 1 1 28 28 ALA HB3 H 1 1.41 0.02 . 1 . . . . 28 ALA HB . 11022 1 196 . 1 1 29 29 ALA H H 1 8.22 0.02 . 1 . . . . 29 ALA H . 11022 1 197 . 1 1 29 29 ALA HA H 1 4.10 0.02 . 1 . . . . 29 ALA HA . 11022 1 198 . 1 1 29 29 ALA HB1 H 1 1.28 0.02 . 1 . . . . 29 ALA HB . 11022 1 199 . 1 1 29 29 ALA HB2 H 1 1.28 0.02 . 1 . . . . 29 ALA HB . 11022 1 200 . 1 1 29 29 ALA HB3 H 1 1.28 0.02 . 1 . . . . 29 ALA HB . 11022 1 201 . 1 1 30 30 VAL H H 1 7.23 0.02 . 1 . . . . 30 VAL H . 11022 1 202 . 1 1 30 30 VAL HA H 1 3.28 0.02 . 1 . . . . 30 VAL HA . 11022 1 203 . 1 1 30 30 VAL HB H 1 1.70 0.02 . 1 . . . . 30 VAL HB . 11022 1 204 . 1 1 30 30 VAL HG11 H 1 0.12 0.02 . 1 . . . . 30 VAL HG1 . 11022 1 205 . 1 1 30 30 VAL HG12 H 1 0.12 0.02 . 1 . . . . 30 VAL HG1 . 11022 1 206 . 1 1 30 30 VAL HG13 H 1 0.12 0.02 . 1 . . . . 30 VAL HG1 . 11022 1 207 . 1 1 30 30 VAL HG21 H 1 0.38 0.02 . 1 . . . . 30 VAL HG2 . 11022 1 208 . 1 1 30 30 VAL HG22 H 1 0.38 0.02 . 1 . . . . 30 VAL HG2 . 11022 1 209 . 1 1 30 30 VAL HG23 H 1 0.38 0.02 . 1 . . . . 30 VAL HG2 . 11022 1 210 . 1 1 31 31 THR H H 1 8.10 0.02 . 1 . . . . 31 THR H . 11022 1 211 . 1 1 31 31 THR HA H 1 4.15 0.02 . 1 . . . . 31 THR HA . 11022 1 212 . 1 1 31 31 THR HB H 1 4.27 0.02 . 1 . . . . 31 THR HB . 11022 1 213 . 1 1 31 31 THR HG21 H 1 1.36 0.02 . 1 . . . . 31 THR HG2 . 11022 1 214 . 1 1 31 31 THR HG22 H 1 1.36 0.02 . 1 . . . . 31 THR HG2 . 11022 1 215 . 1 1 31 31 THR HG23 H 1 1.36 0.02 . 1 . . . . 31 THR HG2 . 11022 1 216 . 1 1 32 32 ALA H H 1 8.15 0.02 . 1 . . . . 32 ALA H . 11022 1 217 . 1 1 32 32 ALA HA H 1 4.22 0.02 . 1 . . . . 32 ALA HA . 11022 1 218 . 1 1 32 32 ALA HB1 H 1 1.49 0.02 . 1 . . . . 32 ALA HB . 11022 1 219 . 1 1 32 32 ALA HB2 H 1 1.49 0.02 . 1 . . . . 32 ALA HB . 11022 1 220 . 1 1 32 32 ALA HB3 H 1 1.49 0.02 . 1 . . . . 32 ALA HB . 11022 1 221 . 1 1 33 33 ALA H H 1 7.24 0.02 . 1 . . . . 33 ALA H . 11022 1 222 . 1 1 33 33 ALA HA H 1 4.47 0.02 . 1 . . . . 33 ALA HA . 11022 1 223 . 1 1 33 33 ALA HB1 H 1 1.52 0.02 . 1 . . . . 33 ALA HB . 11022 1 224 . 1 1 33 33 ALA HB2 H 1 1.52 0.02 . 1 . . . . 33 ALA HB . 11022 1 225 . 1 1 33 33 ALA HB3 H 1 1.52 0.02 . 1 . . . . 33 ALA HB . 11022 1 226 . 1 1 34 34 ASN H H 1 8.24 0.02 . 1 . . . . 34 ASN H . 11022 1 227 . 1 1 34 34 ASN HA H 1 4.44 0.02 . 1 . . . . 34 ASN HA . 11022 1 228 . 1 1 34 34 ASN HB2 H 1 3.12 0.02 . 1 . . . . 34 ASN HB2 . 11022 1 229 . 1 1 34 34 ASN HB3 H 1 2.81 0.02 . 1 . . . . 34 ASN HB3 . 11022 1 230 . 1 1 35 35 ILE H H 1 6.98 0.02 . 1 . . . . 35 ILE H . 11022 1 231 . 1 1 35 35 ILE HA H 1 4.66 0.02 . 1 . . . . 35 ILE HA . 11022 1 232 . 1 1 35 35 ILE HB H 1 1.70 0.02 . 1 . . . . 35 ILE HB . 11022 1 233 . 1 1 35 35 ILE HG12 H 1 1.59 0.02 . 1 . . . . 35 ILE HG12 . 11022 1 234 . 1 1 35 35 ILE HG13 H 1 1.70 0.02 . 1 . . . . 35 ILE HG13 . 11022 1 235 . 1 1 35 35 ILE HG21 H 1 0.98 0.02 . 1 . . . . 35 ILE HG2 . 11022 1 236 . 1 1 35 35 ILE HG22 H 1 0.98 0.02 . 1 . . . . 35 ILE HG2 . 11022 1 237 . 1 1 35 35 ILE HG23 H 1 0.98 0.02 . 1 . . . . 35 ILE HG2 . 11022 1 238 . 1 1 35 35 ILE HD11 H 1 0.79 0.02 . 1 . . . . 35 ILE HD1 . 11022 1 239 . 1 1 35 35 ILE HD12 H 1 0.79 0.02 . 1 . . . . 35 ILE HD1 . 11022 1 240 . 1 1 35 35 ILE HD13 H 1 0.79 0.02 . 1 . . . . 35 ILE HD1 . 11022 1 241 . 1 1 36 36 ARG H H 1 8.83 0.02 . 1 . . . . 36 ARG H . 11022 1 242 . 1 1 36 36 ARG HA H 1 4.64 0.02 . 1 . . . . 36 ARG HA . 11022 1 243 . 1 1 36 36 ARG HB2 H 1 1.77 0.02 . 1 . . . . 36 ARG HB2 . 11022 1 244 . 1 1 36 36 ARG HB3 H 1 1.77 0.02 . 1 . . . . 36 ARG HB3 . 11022 1 245 . 1 1 36 36 ARG HG2 H 1 1.52 0.02 . 1 . . . . 36 ARG HG2 . 11022 1 246 . 1 1 36 36 ARG HG3 H 1 1.57 0.02 . 1 . . . . 36 ARG HG3 . 11022 1 247 . 1 1 36 36 ARG HD2 H 1 3.10 0.02 . 1 . . . . 36 ARG HD2 . 11022 1 248 . 1 1 36 36 ARG HD3 H 1 3.10 0.02 . 1 . . . . 36 ARG HD3 . 11022 1 249 . 1 1 36 36 ARG HE H 1 7.01 0.02 . 1 . . . . 36 ARG HE . 11022 1 250 . 1 1 37 37 ARG H H 1 8.25 0.02 . 1 . . . . 37 ARG H . 11022 1 251 . 1 1 37 37 ARG HA H 1 4.45 0.02 . 1 . . . . 37 ARG HA . 11022 1 252 . 1 1 37 37 ARG HB2 H 1 0.96 0.02 . 1 . . . . 37 ARG HB2 . 11022 1 253 . 1 1 37 37 ARG HB3 H 1 1.02 0.02 . 1 . . . . 37 ARG HB3 . 11022 1 254 . 1 1 37 37 ARG HG2 H 1 0.57 0.02 . 1 . . . . 37 ARG HG2 . 11022 1 255 . 1 1 37 37 ARG HG3 H 1 -0.01 0.02 . 1 . . . . 37 ARG HG3 . 11022 1 256 . 1 1 37 37 ARG HD2 H 1 1.38 0.02 . 1 . . . . 37 ARG HD2 . 11022 1 257 . 1 1 37 37 ARG HD3 H 1 2.00 0.02 . 1 . . . . 37 ARG HD3 . 11022 1 258 . 1 1 37 37 ARG HE H 1 6.51 0.02 . 1 . . . . 37 ARG HE . 11022 1 259 . 1 1 38 38 ALA H H 1 8.96 0.02 . 1 . . . . 38 ALA H . 11022 1 260 . 1 1 38 38 ALA HA H 1 4.68 0.02 . 1 . . . . 38 ALA HA . 11022 1 261 . 1 1 38 38 ALA HB1 H 1 1.32 0.02 . 1 . . . . 38 ALA HB . 11022 1 262 . 1 1 38 38 ALA HB2 H 1 1.32 0.02 . 1 . . . . 38 ALA HB . 11022 1 263 . 1 1 38 38 ALA HB3 H 1 1.32 0.02 . 1 . . . . 38 ALA HB . 11022 1 264 . 1 1 39 39 SER H H 1 8.58 0.02 . 1 . . . . 39 SER H . 11022 1 265 . 1 1 39 39 SER HA H 1 4.20 0.02 . 1 . . . . 39 SER HA . 11022 1 266 . 1 1 39 39 SER HB2 H 1 3.91 0.02 . 1 . . . . 39 SER HB2 . 11022 1 267 . 1 1 39 39 SER HB3 H 1 3.91 0.02 . 1 . . . . 39 SER HB3 . 11022 1 268 . 1 1 40 40 SER H H 1 7.89 0.02 . 1 . . . . 40 SER H . 11022 1 269 . 1 1 40 40 SER HA H 1 4.65 0.02 . 1 . . . . 40 SER HA . 11022 1 270 . 1 1 40 40 SER HB2 H 1 3.99 0.02 . 1 . . . . 40 SER HB2 . 11022 1 271 . 1 1 40 40 SER HB3 H 1 4.17 0.02 . 1 . . . . 40 SER HB3 . 11022 1 272 . 1 1 41 41 ASP H H 1 8.35 0.02 . 1 . . . . 41 ASP H . 11022 1 273 . 1 1 41 41 ASP HA H 1 4.47 0.02 . 1 . . . . 41 ASP HA . 11022 1 274 . 1 1 41 41 ASP HB2 H 1 1.27 0.02 . 1 . . . . 41 ASP HB2 . 11022 1 275 . 1 1 41 41 ASP HB3 H 1 2.63 0.02 . 1 . . . . 41 ASP HB3 . 11022 1 276 . 1 1 42 42 ASN H H 1 8.00 0.02 . 1 . . . . 42 ASN H . 11022 1 277 . 1 1 42 42 ASN HA H 1 4.68 0.02 . 1 . . . . 42 ASN HA . 11022 1 278 . 1 1 42 42 ASN HB2 H 1 2.92 0.02 . 1 . . . . 42 ASN HB2 . 11022 1 279 . 1 1 42 42 ASN HB3 H 1 3.15 0.02 . 1 . . . . 42 ASN HB3 . 11022 1 280 . 1 1 43 43 HIS H H 1 6.58 0.02 . 1 . . . . 43 HIS H . 11022 1 281 . 1 1 43 43 HIS HA H 1 4.21 0.02 . 1 . . . . 43 HIS HA . 11022 1 282 . 1 1 43 43 HIS HB2 H 1 2.99 0.02 . 1 . . . . 43 HIS HB2 . 11022 1 283 . 1 1 43 43 HIS HB3 H 1 3.24 0.02 . 1 . . . . 43 HIS HB3 . 11022 1 284 . 1 1 43 43 HIS HD2 H 1 7.72 0.02 . 1 . . . . 43 HIS HD2 . 11022 1 285 . 1 1 43 43 HIS HE1 H 1 8.16 0.02 . 1 . . . . 43 HIS HE1 . 11022 1 286 . 1 1 44 44 SER H H 1 8.43 0.02 . 1 . . . . 44 SER H . 11022 1 287 . 1 1 44 44 SER HA H 1 4.01 0.02 . 1 . . . . 44 SER HA . 11022 1 288 . 1 1 44 44 SER HB2 H 1 4.20 0.02 . 1 . . . . 44 SER HB2 . 11022 1 289 . 1 1 44 44 SER HB3 H 1 4.20 0.02 . 1 . . . . 44 SER HB3 . 11022 1 290 . 1 1 45 45 CYS H H 1 8.05 0.02 . 1 . . . . 45 CYS H . 11022 1 291 . 1 1 45 45 CYS HA H 1 4.88 0.02 . 1 . . . . 45 CYS HA . 11022 1 292 . 1 1 45 45 CYS HB2 H 1 2.63 0.02 . 1 . . . . 45 CYS HB2 . 11022 1 293 . 1 1 45 45 CYS HB3 H 1 3.64 0.02 . 1 . . . . 45 CYS HB3 . 11022 1 294 . 1 1 46 46 ALA H H 1 8.40 0.02 . 1 . . . . 46 ALA H . 11022 1 295 . 1 1 46 46 ALA HA H 1 2.37 0.02 . 1 . . . . 46 ALA HA . 11022 1 296 . 1 1 46 46 ALA HB1 H 1 0.80 0.02 . 1 . . . . 46 ALA HB . 11022 1 297 . 1 1 46 46 ALA HB2 H 1 0.80 0.02 . 1 . . . . 46 ALA HB . 11022 1 298 . 1 1 46 46 ALA HB3 H 1 0.80 0.02 . 1 . . . . 46 ALA HB . 11022 1 299 . 1 1 47 47 GLY H H 1 8.27 0.02 . 1 . . . . 47 GLY H . 11022 1 300 . 1 1 47 47 GLY HA2 H 1 3.73 0.02 . 1 . . . . 47 GLY HA2 . 11022 1 301 . 1 1 47 47 GLY HA3 H 1 3.79 0.02 . 1 . . . . 47 GLY HA3 . 11022 1 302 . 1 1 48 48 ASN H H 1 8.22 0.02 . 1 . . . . 48 ASN H . 11022 1 303 . 1 1 48 48 ASN HA H 1 4.57 0.02 . 1 . . . . 48 ASN HA . 11022 1 304 . 1 1 48 48 ASN HB2 H 1 3.15 0.02 . 1 . . . . 48 ASN HB2 . 11022 1 305 . 1 1 48 48 ASN HB3 H 1 3.06 0.02 . 1 . . . . 48 ASN HB3 . 11022 1 306 . 1 1 49 49 ARG H H 1 7.60 0.02 . 1 . . . . 49 ARG H . 11022 1 307 . 1 1 49 49 ARG HA H 1 4.60 0.02 . 1 . . . . 49 ARG HA . 11022 1 308 . 1 1 49 49 ARG HB2 H 1 1.91 0.02 . 1 . . . . 49 ARG HB2 . 11022 1 309 . 1 1 49 49 ARG HB3 H 1 2.18 0.02 . 1 . . . . 49 ARG HB3 . 11022 1 310 . 1 1 49 49 ARG HG2 H 1 1.75 0.02 . 1 . . . . 49 ARG HG2 . 11022 1 311 . 1 1 49 49 ARG HG3 H 1 1.86 0.02 . 1 . . . . 49 ARG HG3 . 11022 1 312 . 1 1 49 49 ARG HD2 H 1 3.20 0.02 . 1 . . . . 49 ARG HD2 . 11022 1 313 . 1 1 49 49 ARG HD3 H 1 3.34 0.02 . 1 . . . . 49 ARG HD3 . 11022 1 314 . 1 1 49 49 ARG HE H 1 7.07 0.02 . 1 . . . . 49 ARG HE . 11022 1 315 . 1 1 50 50 GLY H H 1 8.12 0.02 . 1 . . . . 50 GLY H . 11022 1 316 . 1 1 50 50 GLY HA2 H 1 4.86 0.02 . 1 . . . . 50 GLY HA2 . 11022 1 317 . 1 1 50 50 GLY HA3 H 1 3.41 0.02 . 1 . . . . 50 GLY HA3 . 11022 1 318 . 1 1 51 51 TRP H H 1 8.92 0.02 . 1 . . . . 51 TRP H . 11022 1 319 . 1 1 51 51 TRP HA H 1 4.47 0.02 . 1 . . . . 51 TRP HA . 11022 1 320 . 1 1 51 51 TRP HB2 H 1 2.77 0.02 . 1 . . . . 51 TRP HB2 . 11022 1 321 . 1 1 51 51 TRP HB3 H 1 3.08 0.02 . 1 . . . . 51 TRP HB3 . 11022 1 322 . 1 1 51 51 TRP HD1 H 1 7.02 0.02 . 1 . . . . 51 TRP HD1 . 11022 1 323 . 1 1 51 51 TRP HE1 H 1 10.08 0.02 . 1 . . . . 51 TRP HE1 . 11022 1 324 . 1 1 51 51 TRP HE3 H 1 7.67 0.02 . 1 . . . . 51 TRP HE3 . 11022 1 325 . 1 1 51 51 TRP HZ2 H 1 7.30 0.02 . 1 . . . . 51 TRP HZ2 . 11022 1 326 . 1 1 51 51 TRP HZ3 H 1 7.26 0.02 . 1 . . . . 51 TRP HZ3 . 11022 1 327 . 1 1 51 51 TRP HH2 H 1 7.32 0.02 . 1 . . . . 51 TRP HH2 . 11022 1 328 . 1 1 52 52 CYS H H 1 7.77 0.02 . 1 . . . . 52 CYS H . 11022 1 329 . 1 1 52 52 CYS HA H 1 5.73 0.02 . 1 . . . . 52 CYS HA . 11022 1 330 . 1 1 52 52 CYS HB2 H 1 3.21 0.02 . 1 . . . . 52 CYS HB2 . 11022 1 331 . 1 1 52 52 CYS HB3 H 1 2.89 0.02 . 1 . . . . 52 CYS HB3 . 11022 1 332 . 1 1 53 53 ARG H H 1 9.34 0.02 . 1 . . . . 53 ARG H . 11022 1 333 . 1 1 53 53 ARG HA H 1 4.46 0.02 . 1 . . . . 53 ARG HA . 11022 1 334 . 1 1 53 53 ARG HB2 H 1 1.40 0.02 . 1 . . . . 53 ARG HB2 . 11022 1 335 . 1 1 53 53 ARG HB3 H 1 1.53 0.02 . 1 . . . . 53 ARG HB3 . 11022 1 336 . 1 1 53 53 ARG HG2 H 1 1.26 0.02 . 1 . . . . 53 ARG HG2 . 11022 1 337 . 1 1 53 53 ARG HG3 H 1 1.26 0.02 . 1 . . . . 53 ARG HG3 . 11022 1 338 . 1 1 53 53 ARG HD2 H 1 2.52 0.02 . 1 . . . . 53 ARG HD2 . 11022 1 339 . 1 1 53 53 ARG HD3 H 1 1.84 0.02 . 1 . . . . 53 ARG HD3 . 11022 1 340 . 1 1 54 54 SER H H 1 8.32 0.02 . 1 . . . . 54 SER H . 11022 1 341 . 1 1 54 54 SER HA H 1 3.69 0.02 . 1 . . . . 54 SER HA . 11022 1 342 . 1 1 54 54 SER HB2 H 1 3.75 0.02 . 1 . . . . 54 SER HB2 . 11022 1 343 . 1 1 54 54 SER HB3 H 1 3.45 0.02 . 1 . . . . 54 SER HB3 . 11022 1 344 . 1 1 55 55 LYS H H 1 6.76 0.02 . 1 . . . . 55 LYS H . 11022 1 345 . 1 1 55 55 LYS HA H 1 4.29 0.02 . 1 . . . . 55 LYS HA . 11022 1 346 . 1 1 55 55 LYS HB2 H 1 1.73 0.02 . 1 . . . . 55 LYS HB2 . 11022 1 347 . 1 1 55 55 LYS HB3 H 1 1.64 0.02 . 1 . . . . 55 LYS HB3 . 11022 1 348 . 1 1 55 55 LYS HG2 H 1 1.39 0.02 . 1 . . . . 55 LYS HG2 . 11022 1 349 . 1 1 55 55 LYS HG3 H 1 1.45 0.02 . 1 . . . . 55 LYS HG3 . 11022 1 350 . 1 1 55 55 LYS HD2 H 1 1.69 0.02 . 1 . . . . 55 LYS HD2 . 11022 1 351 . 1 1 55 55 LYS HD3 H 1 1.69 0.02 . 1 . . . . 55 LYS HD3 . 11022 1 352 . 1 1 55 55 LYS HE2 H 1 3.00 0.02 . 1 . . . . 55 LYS HE2 . 11022 1 353 . 1 1 55 55 LYS HE3 H 1 3.00 0.02 . 1 . . . . 55 LYS HE3 . 11022 1 354 . 1 1 56 56 CYS H H 1 8.78 0.02 . 1 . . . . 56 CYS H . 11022 1 355 . 1 1 56 56 CYS HA H 1 4.69 0.02 . 1 . . . . 56 CYS HA . 11022 1 356 . 1 1 56 56 CYS HB2 H 1 2.52 0.02 . 1 . . . . 56 CYS HB2 . 11022 1 357 . 1 1 56 56 CYS HB3 H 1 3.31 0.02 . 1 . . . . 56 CYS HB3 . 11022 1 358 . 1 1 57 57 PHE H H 1 8.76 0.02 . 1 . . . . 57 PHE H . 11022 1 359 . 1 1 57 57 PHE HA H 1 4.91 0.02 . 1 . . . . 57 PHE HA . 11022 1 360 . 1 1 57 57 PHE HB2 H 1 2.66 0.02 . 1 . . . . 57 PHE HB2 . 11022 1 361 . 1 1 57 57 PHE HB3 H 1 3.53 0.02 . 1 . . . . 57 PHE HB3 . 11022 1 362 . 1 1 57 57 PHE HD1 H 1 7.13 0.02 . 1 . . . . 57 PHE HD1 . 11022 1 363 . 1 1 57 57 PHE HD2 H 1 7.13 0.02 . 1 . . . . 57 PHE HD2 . 11022 1 364 . 1 1 57 57 PHE HE1 H 1 7.29 0.02 . 1 . . . . 57 PHE HE1 . 11022 1 365 . 1 1 57 57 PHE HE2 H 1 7.29 0.02 . 1 . . . . 57 PHE HE2 . 11022 1 366 . 1 1 57 57 PHE HZ H 1 7.20 0.02 . 1 . . . . 57 PHE HZ . 11022 1 367 . 1 1 58 58 ARG H H 1 8.59 0.02 . 1 . . . . 58 ARG H . 11022 1 368 . 1 1 58 58 ARG HA H 1 4.08 0.02 . 1 . . . . 58 ARG HA . 11022 1 369 . 1 1 58 58 ARG HB2 H 1 1.61 0.02 . 1 . . . . 58 ARG HB2 . 11022 1 370 . 1 1 58 58 ARG HB3 H 1 1.81 0.02 . 1 . . . . 58 ARG HB3 . 11022 1 371 . 1 1 58 58 ARG HG2 H 1 1.38 0.02 . 1 . . . . 58 ARG HG2 . 11022 1 372 . 1 1 58 58 ARG HG3 H 1 1.47 0.02 . 1 . . . . 58 ARG HG3 . 11022 1 373 . 1 1 58 58 ARG HD2 H 1 3.15 0.02 . 1 . . . . 58 ARG HD2 . 11022 1 374 . 1 1 58 58 ARG HD3 H 1 3.15 0.02 . 1 . . . . 58 ARG HD3 . 11022 1 375 . 1 1 58 58 ARG HE H 1 7.20 0.02 . 1 . . . . 58 ARG HE . 11022 1 376 . 1 1 59 59 HIS H H 1 8.71 0.02 . 1 . . . . 59 HIS H . 11022 1 377 . 1 1 59 59 HIS HA H 1 4.79 0.02 . 1 . . . . 59 HIS HA . 11022 1 378 . 1 1 59 59 HIS HB2 H 1 3.61 0.02 . 1 . . . . 59 HIS HB2 . 11022 1 379 . 1 1 59 59 HIS HB3 H 1 3.46 0.02 . 1 . . . . 59 HIS HB3 . 11022 1 380 . 1 1 59 59 HIS HD2 H 1 7.36 0.02 . 1 . . . . 59 HIS HD2 . 11022 1 381 . 1 1 59 59 HIS HE1 H 1 8.65 0.02 . 1 . . . . 59 HIS HE1 . 11022 1 382 . 1 1 60 60 GLU H H 1 7.75 0.02 . 1 . . . . 60 GLU H . 11022 1 383 . 1 1 60 60 GLU HA H 1 5.22 0.02 . 1 . . . . 60 GLU HA . 11022 1 384 . 1 1 60 60 GLU HB2 H 1 2.36 0.02 . 1 . . . . 60 GLU HB2 . 11022 1 385 . 1 1 60 60 GLU HB3 H 1 1.65 0.02 . 1 . . . . 60 GLU HB3 . 11022 1 386 . 1 1 60 60 GLU HG2 H 1 1.93 0.02 . 1 . . . . 60 GLU HG2 . 11022 1 387 . 1 1 60 60 GLU HG3 H 1 2.19 0.02 . 1 . . . . 60 GLU HG3 . 11022 1 388 . 1 1 61 61 TYR H H 1 9.18 0.02 . 1 . . . . 61 TYR H . 11022 1 389 . 1 1 61 61 TYR HA H 1 5.01 0.02 . 1 . . . . 61 TYR HA . 11022 1 390 . 1 1 61 61 TYR HB2 H 1 3.07 0.02 . 1 . . . . 61 TYR HB2 . 11022 1 391 . 1 1 61 61 TYR HB3 H 1 2.81 0.02 . 1 . . . . 61 TYR HB3 . 11022 1 392 . 1 1 61 61 TYR HD1 H 1 6.94 0.02 . 1 . . . . 61 TYR HD1 . 11022 1 393 . 1 1 61 61 TYR HD2 H 1 6.94 0.02 . 1 . . . . 61 TYR HD2 . 11022 1 394 . 1 1 61 61 TYR HE1 H 1 6.64 0.02 . 1 . . . . 61 TYR HE1 . 11022 1 395 . 1 1 61 61 TYR HE2 H 1 6.64 0.02 . 1 . . . . 61 TYR HE2 . 11022 1 396 . 1 1 62 62 VAL H H 1 8.49 0.02 . 1 . . . . 62 VAL H . 11022 1 397 . 1 1 62 62 VAL HA H 1 4.02 0.02 . 1 . . . . 62 VAL HA . 11022 1 398 . 1 1 62 62 VAL HB H 1 1.94 0.02 . 1 . . . . 62 VAL HB . 11022 1 399 . 1 1 62 62 VAL HG11 H 1 0.82 0.02 . 1 . . . . 62 VAL HG1 . 11022 1 400 . 1 1 62 62 VAL HG12 H 1 0.82 0.02 . 1 . . . . 62 VAL HG1 . 11022 1 401 . 1 1 62 62 VAL HG13 H 1 0.82 0.02 . 1 . . . . 62 VAL HG1 . 11022 1 402 . 1 1 62 62 VAL HG21 H 1 0.72 0.02 . 1 . . . . 62 VAL HG2 . 11022 1 403 . 1 1 62 62 VAL HG22 H 1 0.72 0.02 . 1 . . . . 62 VAL HG2 . 11022 1 404 . 1 1 62 62 VAL HG23 H 1 0.72 0.02 . 1 . . . . 62 VAL HG2 . 11022 1 405 . 1 1 63 63 ASP H H 1 9.07 0.02 . 1 . . . . 63 ASP H . 11022 1 406 . 1 1 63 63 ASP HA H 1 5.14 0.02 . 1 . . . . 63 ASP HA . 11022 1 407 . 1 1 63 63 ASP HB2 H 1 2.75 0.02 . 1 . . . . 63 ASP HB2 . 11022 1 408 . 1 1 63 63 ASP HB3 H 1 2.17 0.02 . 1 . . . . 63 ASP HB3 . 11022 1 409 . 1 1 64 64 THR H H 1 8.93 0.02 . 1 . . . . 64 THR H . 11022 1 410 . 1 1 64 64 THR HA H 1 4.02 0.02 . 1 . . . . 64 THR HA . 11022 1 411 . 1 1 64 64 THR HB H 1 4.37 0.02 . 1 . . . . 64 THR HB . 11022 1 412 . 1 1 64 64 THR HG21 H 1 1.35 0.02 . 1 . . . . 64 THR HG2 . 11022 1 413 . 1 1 64 64 THR HG22 H 1 1.35 0.02 . 1 . . . . 64 THR HG2 . 11022 1 414 . 1 1 64 64 THR HG23 H 1 1.35 0.02 . 1 . . . . 64 THR HG2 . 11022 1 415 . 1 1 65 65 TYR H H 1 8.44 0.02 . 1 . . . . 65 TYR H . 11022 1 416 . 1 1 65 65 TYR HA H 1 4.33 0.02 . 1 . . . . 65 TYR HA . 11022 1 417 . 1 1 65 65 TYR HB2 H 1 2.96 0.02 . 1 . . . . 65 TYR HB2 . 11022 1 418 . 1 1 65 65 TYR HB3 H 1 3.11 0.02 . 1 . . . . 65 TYR HB3 . 11022 1 419 . 1 1 65 65 TYR HD1 H 1 6.57 0.02 . 1 . . . . 65 TYR HD1 . 11022 1 420 . 1 1 65 65 TYR HD2 H 1 6.57 0.02 . 1 . . . . 65 TYR HD2 . 11022 1 421 . 1 1 65 65 TYR HE1 H 1 6.52 0.02 . 1 . . . . 65 TYR HE1 . 11022 1 422 . 1 1 65 65 TYR HE2 H 1 6.52 0.02 . 1 . . . . 65 TYR HE2 . 11022 1 423 . 1 1 66 66 TYR H H 1 8.01 0.02 . 1 . . . . 66 TYR H . 11022 1 424 . 1 1 66 66 TYR HA H 1 4.28 0.02 . 1 . . . . 66 TYR HA . 11022 1 425 . 1 1 66 66 TYR HB2 H 1 2.42 0.02 . 1 . . . . 66 TYR HB2 . 11022 1 426 . 1 1 66 66 TYR HB3 H 1 3.49 0.02 . 1 . . . . 66 TYR HB3 . 11022 1 427 . 1 1 66 66 TYR HD1 H 1 7.45 0.02 . 1 . . . . 66 TYR HD1 . 11022 1 428 . 1 1 66 66 TYR HD2 H 1 7.45 0.02 . 1 . . . . 66 TYR HD2 . 11022 1 429 . 1 1 66 66 TYR HE1 H 1 7.01 0.02 . 1 . . . . 66 TYR HE1 . 11022 1 430 . 1 1 66 66 TYR HE2 H 1 7.01 0.02 . 1 . . . . 66 TYR HE2 . 11022 1 431 . 1 1 67 67 SER H H 1 7.77 0.02 . 1 . . . . 67 SER H . 11022 1 432 . 1 1 67 67 SER HA H 1 4.12 0.02 . 1 . . . . 67 SER HA . 11022 1 433 . 1 1 67 67 SER HB2 H 1 4.21 0.02 . 1 . . . . 67 SER HB2 . 11022 1 434 . 1 1 67 67 SER HB3 H 1 4.21 0.02 . 1 . . . . 67 SER HB3 . 11022 1 435 . 1 1 68 68 ALA H H 1 8.01 0.02 . 1 . . . . 68 ALA H . 11022 1 436 . 1 1 68 68 ALA HA H 1 4.23 0.02 . 1 . . . . 68 ALA HA . 11022 1 437 . 1 1 68 68 ALA HB1 H 1 1.34 0.02 . 1 . . . . 68 ALA HB . 11022 1 438 . 1 1 68 68 ALA HB2 H 1 1.34 0.02 . 1 . . . . 68 ALA HB . 11022 1 439 . 1 1 68 68 ALA HB3 H 1 1.34 0.02 . 1 . . . . 68 ALA HB . 11022 1 440 . 1 1 69 69 VAL H H 1 7.22 0.02 . 1 . . . . 69 VAL H . 11022 1 441 . 1 1 69 69 VAL HA H 1 4.33 0.02 . 1 . . . . 69 VAL HA . 11022 1 442 . 1 1 69 69 VAL HB H 1 2.73 0.02 . 1 . . . . 69 VAL HB . 11022 1 443 . 1 1 69 69 VAL HG11 H 1 1.29 0.02 . 1 . . . . 69 VAL HG1 . 11022 1 444 . 1 1 69 69 VAL HG12 H 1 1.29 0.02 . 1 . . . . 69 VAL HG1 . 11022 1 445 . 1 1 69 69 VAL HG13 H 1 1.29 0.02 . 1 . . . . 69 VAL HG1 . 11022 1 446 . 1 1 69 69 VAL HG21 H 1 1.08 0.02 . 1 . . . . 69 VAL HG2 . 11022 1 447 . 1 1 69 69 VAL HG22 H 1 1.08 0.02 . 1 . . . . 69 VAL HG2 . 11022 1 448 . 1 1 69 69 VAL HG23 H 1 1.08 0.02 . 1 . . . . 69 VAL HG2 . 11022 1 449 . 1 1 70 70 CYS H H 1 7.93 0.02 . 1 . . . . 70 CYS H . 11022 1 450 . 1 1 70 70 CYS HA H 1 4.68 0.02 . 1 . . . . 70 CYS HA . 11022 1 451 . 1 1 70 70 CYS HB2 H 1 2.85 0.02 . 1 . . . . 70 CYS HB2 . 11022 1 452 . 1 1 70 70 CYS HB3 H 1 2.85 0.02 . 1 . . . . 70 CYS HB3 . 11022 1 453 . 1 1 71 71 GLY H H 1 7.54 0.02 . 1 . . . . 71 GLY H . 11022 1 454 . 1 1 71 71 GLY HA2 H 1 3.42 0.02 . 1 . . . . 71 GLY HA2 . 11022 1 455 . 1 1 71 71 GLY HA3 H 1 4.03 0.02 . 1 . . . . 71 GLY HA3 . 11022 1 456 . 1 1 72 72 ARG H H 1 8.41 0.02 . 1 . . . . 72 ARG H . 11022 1 457 . 1 1 72 72 ARG HA H 1 4.17 0.02 . 1 . . . . 72 ARG HA . 11022 1 458 . 1 1 72 72 ARG HB2 H 1 1.62 0.02 . 1 . . . . 72 ARG HB2 . 11022 1 459 . 1 1 72 72 ARG HB3 H 1 1.89 0.02 . 1 . . . . 72 ARG HB3 . 11022 1 460 . 1 1 72 72 ARG HG2 H 1 1.66 0.02 . 1 . . . . 72 ARG HG2 . 11022 1 461 . 1 1 72 72 ARG HG3 H 1 1.66 0.02 . 1 . . . . 72 ARG HG3 . 11022 1 462 . 1 1 72 72 ARG HD2 H 1 3.18 0.02 . 1 . . . . 72 ARG HD2 . 11022 1 463 . 1 1 72 72 ARG HD3 H 1 3.18 0.02 . 1 . . . . 72 ARG HD3 . 11022 1 464 . 1 1 72 72 ARG HE H 1 7.20 0.02 . 1 . . . . 72 ARG HE . 11022 1 465 . 1 1 73 73 TYR H H 1 7.50 0.02 . 1 . . . . 73 TYR H . 11022 1 466 . 1 1 73 73 TYR HA H 1 4.47 0.02 . 1 . . . . 73 TYR HA . 11022 1 467 . 1 1 73 73 TYR HB2 H 1 3.21 0.02 . 1 . . . . 73 TYR HB2 . 11022 1 468 . 1 1 73 73 TYR HB3 H 1 2.99 0.02 . 1 . . . . 73 TYR HB3 . 11022 1 469 . 1 1 73 73 TYR HD1 H 1 6.59 0.02 . 1 . . . . 73 TYR HD1 . 11022 1 470 . 1 1 73 73 TYR HD2 H 1 6.59 0.02 . 1 . . . . 73 TYR HD2 . 11022 1 471 . 1 1 73 73 TYR HE1 H 1 6.75 0.02 . 1 . . . . 73 TYR HE1 . 11022 1 472 . 1 1 73 73 TYR HE2 H 1 6.75 0.02 . 1 . . . . 73 TYR HE2 . 11022 1 473 . 1 1 74 74 PHE H H 1 8.54 0.02 . 1 . . . . 74 PHE H . 11022 1 474 . 1 1 74 74 PHE HA H 1 4.56 0.02 . 1 . . . . 74 PHE HA . 11022 1 475 . 1 1 74 74 PHE HB2 H 1 2.63 0.02 . 1 . . . . 74 PHE HB2 . 11022 1 476 . 1 1 74 74 PHE HB3 H 1 2.93 0.02 . 1 . . . . 74 PHE HB3 . 11022 1 477 . 1 1 74 74 PHE HD1 H 1 7.19 0.02 . 1 . . . . 74 PHE HD1 . 11022 1 478 . 1 1 74 74 PHE HD2 H 1 7.19 0.02 . 1 . . . . 74 PHE HD2 . 11022 1 479 . 1 1 74 74 PHE HE1 H 1 7.42 0.02 . 1 . . . . 74 PHE HE1 . 11022 1 480 . 1 1 74 74 PHE HE2 H 1 7.42 0.02 . 1 . . . . 74 PHE HE2 . 11022 1 481 . 1 1 74 74 PHE HZ H 1 7.35 0.02 . 1 . . . . 74 PHE HZ . 11022 1 482 . 1 1 75 75 CYS H H 1 9.11 0.02 . 1 . . . . 75 CYS H . 11022 1 483 . 1 1 75 75 CYS HA H 1 4.84 0.02 . 1 . . . . 75 CYS HA . 11022 1 484 . 1 1 75 75 CYS HB2 H 1 2.86 0.02 . 1 . . . . 75 CYS HB2 . 11022 1 485 . 1 1 75 75 CYS HB3 H 1 3.08 0.02 . 1 . . . . 75 CYS HB3 . 11022 1 486 . 1 1 76 76 CYS H H 1 8.73 0.02 . 1 . . . . 76 CYS H . 11022 1 487 . 1 1 76 76 CYS HA H 1 5.08 0.02 . 1 . . . . 76 CYS HA . 11022 1 488 . 1 1 76 76 CYS HB2 H 1 2.96 0.02 . 1 . . . . 76 CYS HB2 . 11022 1 489 . 1 1 76 76 CYS HB3 H 1 2.87 0.02 . 1 . . . . 76 CYS HB3 . 11022 1 490 . 1 1 77 77 ARG H H 1 8.93 0.02 . 1 . . . . 77 ARG H . 11022 1 491 . 1 1 77 77 ARG HA H 1 4.77 0.02 . 1 . . . . 77 ARG HA . 11022 1 492 . 1 1 77 77 ARG HB2 H 1 0.75 0.02 . 1 . . . . 77 ARG HB2 . 11022 1 493 . 1 1 77 77 ARG HB3 H 1 1.89 0.02 . 1 . . . . 77 ARG HB3 . 11022 1 494 . 1 1 77 77 ARG HG2 H 1 1.41 0.02 . 1 . . . . 77 ARG HG2 . 11022 1 495 . 1 1 77 77 ARG HG3 H 1 1.48 0.02 . 1 . . . . 77 ARG HG3 . 11022 1 496 . 1 1 77 77 ARG HD2 H 1 3.00 0.02 . 1 . . . . 77 ARG HD2 . 11022 1 497 . 1 1 77 77 ARG HD3 H 1 3.18 0.02 . 1 . . . . 77 ARG HD3 . 11022 1 498 . 1 1 77 77 ARG HE H 1 7.37 0.02 . 1 . . . . 77 ARG HE . 11022 1 499 . 1 1 78 78 SER H H 1 8.77 0.02 . 1 . . . . 78 SER H . 11022 1 500 . 1 1 78 78 SER HA H 1 4.76 0.02 . 1 . . . . 78 SER HA . 11022 1 501 . 1 1 78 78 SER HB2 H 1 4.03 0.02 . 1 . . . . 78 SER HB2 . 11022 1 502 . 1 1 78 78 SER HB3 H 1 4.03 0.02 . 1 . . . . 78 SER HB3 . 11022 1 503 . 1 1 79 79 ARG H H 1 8.51 0.02 . 1 . . . . 79 ARG H . 11022 1 504 . 1 1 79 79 ARG HA H 1 4.35 0.02 . 1 . . . . 79 ARG HA . 11022 1 505 . 1 1 79 79 ARG HB2 H 1 1.70 0.02 . 1 . . . . 79 ARG HB2 . 11022 1 506 . 1 1 79 79 ARG HB3 H 1 1.93 0.02 . 1 . . . . 79 ARG HB3 . 11022 1 507 . 1 1 79 79 ARG HG2 H 1 1.64 0.02 . 1 . . . . 79 ARG HG2 . 11022 1 508 . 1 1 79 79 ARG HG3 H 1 1.64 0.02 . 1 . . . . 79 ARG HG3 . 11022 1 509 . 1 1 79 79 ARG HD2 H 1 3.12 0.02 . 1 . . . . 79 ARG HD2 . 11022 1 510 . 1 1 79 79 ARG HD3 H 1 3.16 0.02 . 1 . . . . 79 ARG HD3 . 11022 1 511 . 1 1 79 79 ARG HE H 1 7.08 0.02 . 1 . . . . 79 ARG HE . 11022 1 stop_ save_