data_36469 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36469 _Entry.Title ; Antimicrobial peptide-LaIT2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-09 _Entry.Accession_date 2022-12-19 _Entry.Last_release_date 2022-12-19 _Entry.Original_release_date 2022-12-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Tamura T. M. . . 36469 2 M. Morita M. H. . . 36469 3 O. Ohki O. S. . . 36469 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYANA 2.1 Scorpion Antimicrobial peptide' . 36469 'STRUCTURAL PROTEIN' . 36469 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36469 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 36469 '15N chemical shifts' 57 36469 '1H chemical shifts' 389 36469 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 . . 2025-11-04 . original BMRB . 36469 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7WKF 'BMRB Entry Tracking System' 36469 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36469 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35490851 _Citation.DOI 10.1016/j.toxicon.2022.04.015 _Citation.Full_citation . _Citation.Title ; Structural and functional studies of LaIT2, an antimicrobial and insecticidal peptide from Liocheles australasiae. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon. _Citation.Journal_name_full 'Toxicon : official journal of the International Society on Toxinology' _Citation.Journal_volume 214 _Citation.Journal_issue . _Citation.Journal_ASTM BBBIEJ _Citation.Journal_ISSN 0041-0101 _Citation.Journal_CSD 2094 _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 8 _Citation.Page_last 17 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maiki Tamura M. . . . 36469 1 2 Chiharu Tatsushiro C. . . . 36469 1 3 Eugene Morita E. H. . . 36469 1 4 Shinya Ohki S. . . . 36469 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36469 _Assembly.ID 1 _Assembly.Name 'Beta-KTx-like peptide LaIT2' _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 'all disulfide bound' _Assembly.Molecular_mass 6650.886 _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 entity_1 1 $entity_1 A A yes . . . . . . 36469 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide sing . 1 entity_1 1 CYS 31 31 SG . 1 entity_1 1 CYS 51 51 SG . . A 31 CYS SG . . A 51 CYS SG 36469 1 2 disulfide sing . 1 entity_1 1 CYS 38 38 SG . 1 entity_1 1 CYS 56 56 SG . . A 38 CYS SG . . A 56 CYS SG 36469 1 3 disulfide sing . 1 entity_1 1 CYS 42 42 SG . 1 entity_1 1 CYS 58 58 SG . . A 42 CYS SG . . A 58 CYS SG 36469 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 31 31 HG A 31 CYS HG 36469 1 2 . 1 . CYS 51 51 HG A 51 CYS HG 36469 1 3 . 1 . CYS 38 38 HG A 38 CYS HG 36469 1 4 . 1 . CYS 56 56 HG A 56 CYS HG 36469 1 5 . 1 . CYS 42 42 HG A 42 CYS HG 36469 1 6 . 1 . CYS 58 58 HG A 58 CYS HG 36469 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 ALA 1 . A 1 ALA . start . . 36469 1 . 1 1 10 LYS 10 . A 10 LYS . middle . . 36469 1 . 1 1 11 ASN 11 . A 11 ASN . middle . . 36469 1 . 1 1 12 ALA 12 . A 12 ALA . middle . . 36469 1 . 1 1 13 ALA 13 . A 13 ALA . middle . . 36469 1 . 1 1 14 SER 14 . A 14 SER . middle . . 36469 1 . 1 1 15 LYS 15 . A 15 LYS . middle . . 36469 1 . 1 1 16 ALA 16 . A 16 ALA . middle . . 36469 1 . 1 1 17 TYR 17 . A 17 TYR . middle . . 36469 1 . 1 1 18 ASN 18 . A 18 ASN . middle . . 36469 1 . 1 1 19 LYS 19 . A 19 LYS . middle . . 36469 1 . 1 1 2 LYS 2 . A 2 LYS . middle . . 36469 1 . 1 1 20 LEU 20 . A 20 LEU . middle . . 36469 1 . 1 1 21 LYS 21 . A 21 LYS . middle . . 36469 1 . 1 1 22 GLY 22 . A 22 GLY . middle no . 36469 1 . 1 1 23 LEU 23 . A 23 LEU . middle . . 36469 1 . 1 1 24 ALA 24 . A 24 ALA . middle . . 36469 1 . 1 1 25 MET 25 . A 25 MET . middle . . 36469 1 . 1 1 26 GLN 26 . A 26 GLN . middle . . 36469 1 . 1 1 27 SER 27 . A 27 SER . middle . . 36469 1 . 1 1 28 GLN 28 . A 28 GLN . middle . . 36469 1 . 1 1 29 TYR 29 . A 29 TYR . middle . . 36469 1 . 1 1 3 LYS 3 . A 3 LYS . middle . . 36469 1 . 1 1 30 GLY 30 . A 30 GLY . middle no . 36469 1 . 1 1 31 CYS 31 . A 31 CYS . middle . . 36469 1 . 1 1 32 PRO 32 . A 32 PRO . middle no . 36469 1 . 1 1 33 ILE 33 . A 33 ILE . middle . . 36469 1 . 1 1 34 ILE 34 . A 34 ILE . middle . . 36469 1 . 1 1 35 SER 35 . A 35 SER . middle . . 36469 1 . 1 1 36 ASN 36 . A 36 ASN . middle . . 36469 1 . 1 1 37 MET 37 . A 37 MET . middle . . 36469 1 . 1 1 38 CYS 38 . A 38 CYS . middle . . 36469 1 . 1 1 39 GLU 39 . A 39 GLU . middle . . 36469 1 . 1 1 4 PRO 4 . A 4 PRO . middle no . 36469 1 . 1 1 40 ASP 40 . A 40 ASP . middle . . 36469 1 . 1 1 41 HIS 41 . A 41 HIS . middle . . 36469 1 . 1 1 42 CYS 42 . A 42 CYS . middle . . 36469 1 . 1 1 43 ARG 43 . A 43 ARG . middle . . 36469 1 . 1 1 44 ARG 44 . A 44 ARG . middle . . 36469 1 . 1 1 45 LYS 45 . A 45 LYS . middle . . 36469 1 . 1 1 46 LYS 46 . A 46 LYS . middle . . 36469 1 . 1 1 47 MET 47 . A 47 MET . middle . . 36469 1 . 1 1 48 GLU 48 . A 48 GLU . middle . . 36469 1 . 1 1 49 GLY 49 . A 49 GLY . middle no . 36469 1 . 1 1 5 PHE 5 . A 5 PHE . middle . . 36469 1 . 1 1 50 GLN 50 . A 50 GLN . middle . . 36469 1 . 1 1 51 CYS 51 . A 51 CYS . middle . . 36469 1 . 1 1 52 ASP 52 . A 52 ASP . middle . . 36469 1 . 1 1 53 LEU 53 . A 53 LEU . middle . . 36469 1 . 1 1 54 LEU 54 . A 54 LEU . middle . . 36469 1 . 1 1 55 ASP 55 . A 55 ASP . middle . . 36469 1 . 1 1 56 CYS 56 . A 56 CYS . middle . . 36469 1 . 1 1 57 VAL 57 . A 57 VAL . middle . . 36469 1 . 1 1 58 CYS 58 . A 58 CYS . middle . . 36469 1 . 1 1 59 SER 59 . A 59 SER . end . . 36469 1 . 1 1 6 VAL 6 . A 6 VAL . middle . . 36469 1 . 1 1 7 GLN 7 . A 7 GLN . middle . . 36469 1 . 1 1 8 ARG 8 . A 8 ARG . middle . . 36469 1 . 1 1 9 VAL 9 . A 9 VAL . middle . . 36469 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36469 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Beta-KTx-like peptide LaIT2' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; AKKPFVQRVKNAASKAYNKL KGLAMQSQYGCPIISNMCED HCRRKKMEGQCDLLDCVCS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _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 6650.886 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 36469 1 2 2 LYS . 36469 1 3 3 LYS . 36469 1 4 4 PRO . 36469 1 5 5 PHE . 36469 1 6 6 VAL . 36469 1 7 7 GLN . 36469 1 8 8 ARG . 36469 1 9 9 VAL . 36469 1 10 10 LYS . 36469 1 11 11 ASN . 36469 1 12 12 ALA . 36469 1 13 13 ALA . 36469 1 14 14 SER . 36469 1 15 15 LYS . 36469 1 16 16 ALA . 36469 1 17 17 TYR . 36469 1 18 18 ASN . 36469 1 19 19 LYS . 36469 1 20 20 LEU . 36469 1 21 21 LYS . 36469 1 22 22 GLY . 36469 1 23 23 LEU . 36469 1 24 24 ALA . 36469 1 25 25 MET . 36469 1 26 26 GLN . 36469 1 27 27 SER . 36469 1 28 28 GLN . 36469 1 29 29 TYR . 36469 1 30 30 GLY . 36469 1 31 31 CYS . 36469 1 32 32 PRO . 36469 1 33 33 ILE . 36469 1 34 34 ILE . 36469 1 35 35 SER . 36469 1 36 36 ASN . 36469 1 37 37 MET . 36469 1 38 38 CYS . 36469 1 39 39 GLU . 36469 1 40 40 ASP . 36469 1 41 41 HIS . 36469 1 42 42 CYS . 36469 1 43 43 ARG . 36469 1 44 44 ARG . 36469 1 45 45 LYS . 36469 1 46 46 LYS . 36469 1 47 47 MET . 36469 1 48 48 GLU . 36469 1 49 49 GLY . 36469 1 50 50 GLN . 36469 1 51 51 CYS . 36469 1 52 52 ASP . 36469 1 53 53 LEU . 36469 1 54 54 LEU . 36469 1 55 55 ASP . 36469 1 56 56 CYS . 36469 1 57 57 VAL . 36469 1 58 58 CYS . 36469 1 59 59 SER . 36469 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 . ALA 1 1 36469 1 . LYS 2 2 36469 1 . LYS 3 3 36469 1 . PRO 4 4 36469 1 . PHE 5 5 36469 1 . VAL 6 6 36469 1 . GLN 7 7 36469 1 . ARG 8 8 36469 1 . VAL 9 9 36469 1 . LYS 10 10 36469 1 . ASN 11 11 36469 1 . ALA 12 12 36469 1 . ALA 13 13 36469 1 . SER 14 14 36469 1 . LYS 15 15 36469 1 . ALA 16 16 36469 1 . TYR 17 17 36469 1 . ASN 18 18 36469 1 . LYS 19 19 36469 1 . LEU 20 20 36469 1 . LYS 21 21 36469 1 . GLY 22 22 36469 1 . LEU 23 23 36469 1 . ALA 24 24 36469 1 . MET 25 25 36469 1 . GLN 26 26 36469 1 . SER 27 27 36469 1 . GLN 28 28 36469 1 . TYR 29 29 36469 1 . GLY 30 30 36469 1 . CYS 31 31 36469 1 . PRO 32 32 36469 1 . ILE 33 33 36469 1 . ILE 34 34 36469 1 . SER 35 35 36469 1 . ASN 36 36 36469 1 . MET 37 37 36469 1 . CYS 38 38 36469 1 . GLU 39 39 36469 1 . ASP 40 40 36469 1 . HIS 41 41 36469 1 . CYS 42 42 36469 1 . ARG 43 43 36469 1 . ARG 44 44 36469 1 . LYS 45 45 36469 1 . LYS 46 46 36469 1 . MET 47 47 36469 1 . GLU 48 48 36469 1 . GLY 49 49 36469 1 . GLN 50 50 36469 1 . CYS 51 51 36469 1 . ASP 52 52 36469 1 . LEU 53 53 36469 1 . LEU 54 54 36469 1 . ASP 55 55 36469 1 . CYS 56 56 36469 1 . VAL 57 57 36469 1 . CYS 58 58 36469 1 . SER 59 59 36469 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 36469 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 431266 organism . 'Liocheles australasiae' . . . . Metazoa Liocheles australasiae . . . . . . . . . . . . . 36469 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 36469 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . plasmid . . pET-mod . . . 36469 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36469 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 15N LaIT2, 95% H2O/5% D2O' _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 LaIT2 [U-15N] 1 $assembly 1 $entity_1 . protein 0.2 . . mM . . . . 36469 1 2 'potassium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36469 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36469 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36469 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36469 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 13C LaIT2, 95% H2O/5% D2O' _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 LaIT2 [U-13C] 1 $assembly 1 $entity_1 . protein 0.2 . . mM . . . . 36469 2 2 'potassium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36469 2 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36469 2 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36469 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36469 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM 13C/15N LaIT2, 95% H2O/5% D2O' _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 LaIT2 '[U-13C; U-15]' 1 $assembly 1 $entity_1 . protein 0.2 . . mM . . . . 36469 3 2 'potassium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36469 3 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36469 3 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36469 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 36469 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 36469 1 pH 6.0 . pH 36469 1 pressure 1.013 . Pa 36469 1 temperature 298 . K 36469 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36469 _Software.ID 1 _Software.Type . _Software.Name PONDEROSA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee' . . 36469 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36469 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36469 _Software.ID 2 _Software.Type . _Software.Name MolProbity _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Richardson . . 36469 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36469 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36469 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36469 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36469 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36469 _Software.ID 4 _Software.Type . _Software.Name 'PROCHECK / PROCHECK-NMR' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 36469 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36469 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36469 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36469 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36469 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36469 _Software.ID 6 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36469 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36469 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 36469 _Software.ID 7 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36469 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36469 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36469 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36469 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 36469 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36469 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 2 '2D NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 3 '3D CBCA(CO)NH' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 4 '3D 1H-15N NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 5 '3D 1H-13C NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 6 '3D HNCA' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 7 '3D 1H-15N TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 8 '3D HCCH-TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 9 '3D HNCACB' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 10 '3D C(CO)NH' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36469 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Chemical_shift_reference1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Chemical_shift_reference1 _Chem_shift_reference.Entry_ID 36469 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 36469 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 36469 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 36469 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36469 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $Chemical_shift_reference1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 2 $sample_2 isotropic 36469 1 2 '2D NOESY' 2 $sample_2 isotropic 36469 1 3 '3D CBCA(CO)NH' 2 $sample_2 isotropic 36469 1 4 '3D 1H-15N NOESY' 2 $sample_2 isotropic 36469 1 5 '3D 1H-13C NOESY' 2 $sample_2 isotropic 36469 1 6 '3D HNCA' 2 $sample_2 isotropic 36469 1 7 '3D 1H-15N TOCSY' 2 $sample_2 isotropic 36469 1 8 '3D HCCH-TOCSY' 2 $sample_2 isotropic 36469 1 9 '3D HNCACB' 2 $sample_2 isotropic 36469 1 10 '3D C(CO)NH' 2 $sample_2 isotropic 36469 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA H1 H 1 7.401 0.001 . . . . . . A 1 ALA H1 . 36469 1 2 . 1 . 1 1 1 ALA N N 15 116.952 0.21 . 1 . . . . A 1 ALA N . 36469 1 3 . 1 . 1 2 2 LYS H H 1 8.365 0.011 . 1 . . . . A 2 LYS H . 36469 1 4 . 1 . 1 2 2 LYS HA H 1 4.593 0 . 1 . . . . A 2 LYS HA . 36469 1 5 . 1 . 1 2 2 LYS HB2 H 1 1.825 0 . . . . . . A 2 LYS HB2 . 36469 1 6 . 1 . 1 2 2 LYS HB3 H 1 1.825 0 . . . . . . A 2 LYS HB3 . 36469 1 7 . 1 . 1 2 2 LYS HG2 H 1 1.505 0 . . . . . . A 2 LYS HG2 . 36469 1 8 . 1 . 1 2 2 LYS HG3 H 1 1.505 0 . . . . . . A 2 LYS HG3 . 36469 1 9 . 1 . 1 2 2 LYS HD2 H 1 1.708 0 . . . . . . A 2 LYS HD2 . 36469 1 10 . 1 . 1 2 2 LYS HD3 H 1 1.708 0 . . . . . . A 2 LYS HD3 . 36469 1 11 . 1 . 1 2 2 LYS HE2 H 1 2.985 0.03 . . . . . . A 2 LYS HE2 . 36469 1 12 . 1 . 1 2 2 LYS HE3 H 1 2.985 0.03 . . . . . . A 2 LYS HE3 . 36469 1 13 . 1 . 1 2 2 LYS CA C 13 49.834 0.149 . 1 . . . . A 2 LYS CA . 36469 1 14 . 1 . 1 2 2 LYS N N 15 124.27 0.093 . 1 . . . . A 2 LYS N . 36469 1 15 . 1 . 1 3 3 LYS H H 1 8.348 0.005 . 1 . . . . A 3 LYS H . 36469 1 16 . 1 . 1 3 3 LYS HA H 1 4.313 0 . 1 . . . . A 3 LYS HA . 36469 1 17 . 1 . 1 3 3 LYS HB2 H 1 1.813 0 . . . . . . A 3 LYS HB2 . 36469 1 18 . 1 . 1 3 3 LYS HB3 H 1 1.813 0 . . . . . . A 3 LYS HB3 . 36469 1 19 . 1 . 1 3 3 LYS HG2 H 1 1.458 0 . . . . . . A 3 LYS HG2 . 36469 1 20 . 1 . 1 3 3 LYS HG3 H 1 1.458 0 . . . . . . A 3 LYS HG3 . 36469 1 21 . 1 . 1 3 3 LYS HD2 H 1 1.74 0 . . . . . . A 3 LYS HD2 . 36469 1 22 . 1 . 1 3 3 LYS HD3 H 1 1.74 0 . . . . . . A 3 LYS HD3 . 36469 1 23 . 1 . 1 3 3 LYS HE2 H 1 3.022 0 . . . . . . A 3 LYS HE2 . 36469 1 24 . 1 . 1 3 3 LYS HE3 H 1 3.022 0 . . . . . . A 3 LYS HE3 . 36469 1 25 . 1 . 1 3 3 LYS CA C 13 53.338 0 . 1 . . . . A 3 LYS CA . 36469 1 26 . 1 . 1 3 3 LYS CB C 13 30.44 0 . 1 . . . . A 3 LYS CB . 36469 1 27 . 1 . 1 3 3 LYS N N 15 121.425 0.047 . 1 . . . . A 3 LYS N . 36469 1 28 . 1 . 1 4 4 PRO HA H 1 4.407 0.001 . 1 . . . . A 4 PRO HA . 36469 1 29 . 1 . 1 4 4 PRO HB2 H 1 2.255 0 . . . . . . A 4 PRO HB2 . 36469 1 30 . 1 . 1 4 4 PRO HB3 H 1 2.255 0 . . . . . . A 4 PRO HB3 . 36469 1 31 . 1 . 1 4 4 PRO HG2 H 1 1.991 0 . . . . . . A 4 PRO HG2 . 36469 1 32 . 1 . 1 4 4 PRO HG3 H 1 1.828 0 . . . . . . A 4 PRO HG3 . 36469 1 33 . 1 . 1 4 4 PRO HD2 H 1 3.813 0 . . . . . . A 4 PRO HD2 . 36469 1 34 . 1 . 1 4 4 PRO HD3 H 1 3.636 0 . . . . . . A 4 PRO HD3 . 36469 1 35 . 1 . 1 4 4 PRO CA C 13 60.105 0.057 . 1 . . . . A 4 PRO CA . 36469 1 36 . 1 . 1 4 4 PRO CB C 13 29.459 0 . 1 . . . . A 4 PRO CB . 36469 1 37 . 1 . 1 5 5 PHE H H 1 8.309 0.002 . 1 . . . . A 5 PHE H . 36469 1 38 . 1 . 1 5 5 PHE HA H 1 4.606 0 . 1 . . . . A 5 PHE HA . 36469 1 39 . 1 . 1 5 5 PHE HB2 H 1 3.092 0 . . . . . . A 5 PHE HB2 . 36469 1 40 . 1 . 1 5 5 PHE HB3 H 1 3.092 0 . . . . . . A 5 PHE HB3 . 36469 1 41 . 1 . 1 5 5 PHE CA C 13 55.143 0.008 . 1 . . . . A 5 PHE CA . 36469 1 42 . 1 . 1 5 5 PHE CB C 13 36.853 0 . 1 . . . . A 5 PHE CB . 36469 1 43 . 1 . 1 5 5 PHE N N 15 121.327 0.118 . 1 . . . . A 5 PHE N . 36469 1 44 . 1 . 1 6 6 VAL H H 1 7.95 0.003 . 1 . . . . A 6 VAL H . 36469 1 45 . 1 . 1 6 6 VAL HA H 1 3.99 0 . 1 . . . . A 6 VAL HA . 36469 1 46 . 1 . 1 6 6 VAL HB H 1 1.922 0 . 1 . . . . A 6 VAL HB . 36469 1 47 . 1 . 1 6 6 VAL HG11 H 1 0.878 0 . . . . . . A 6 VAL HG11 . 36469 1 48 . 1 . 1 6 6 VAL HG12 H 1 0.878 0 . . . . . . A 6 VAL HG12 . 36469 1 49 . 1 . 1 6 6 VAL HG13 H 1 0.878 0 . . . . . . A 6 VAL HG13 . 36469 1 50 . 1 . 1 6 6 VAL HG21 H 1 0.878 0 . . . . . . A 6 VAL HG21 . 36469 1 51 . 1 . 1 6 6 VAL HG22 H 1 0.878 0 . . . . . . A 6 VAL HG22 . 36469 1 52 . 1 . 1 6 6 VAL HG23 H 1 0.878 0 . . . . . . A 6 VAL HG23 . 36469 1 53 . 1 . 1 6 6 VAL CA C 13 59.246 0.002 . 1 . . . . A 6 VAL CA . 36469 1 54 . 1 . 1 6 6 VAL CB C 13 30.401 0.026 . 1 . . . . A 6 VAL CB . 36469 1 55 . 1 . 1 6 6 VAL N N 15 123.904 0.115 . 1 . . . . A 6 VAL N . 36469 1 56 . 1 . 1 7 7 GLN H H 1 8.354 0.002 . 1 . . . . A 7 GLN H . 36469 1 57 . 1 . 1 7 7 GLN HA H 1 4.257 0 . 1 . . . . A 7 GLN HA . 36469 1 58 . 1 . 1 7 7 GLN HB2 H 1 2.061 0 . . . . . . A 7 GLN HB2 . 36469 1 59 . 1 . 1 7 7 GLN HB3 H 1 2.061 0 . . . . . . A 7 GLN HB3 . 36469 1 60 . 1 . 1 7 7 GLN HG2 H 1 2.346 0 . . . . . . A 7 GLN HG2 . 36469 1 61 . 1 . 1 7 7 GLN HG3 H 1 2.346 0 . . . . . . A 7 GLN HG3 . 36469 1 62 . 1 . 1 7 7 GLN CA C 13 53.182 0.13 . 1 . . . . A 7 GLN CA . 36469 1 63 . 1 . 1 7 7 GLN CB C 13 26.907 0.062 . 1 . . . . A 7 GLN CB . 36469 1 64 . 1 . 1 7 7 GLN N N 15 124.958 0.126 . 1 . . . . A 7 GLN N . 36469 1 65 . 1 . 1 8 8 ARG H H 1 8.424 0.005 . 1 . . . . A 8 ARG H . 36469 1 66 . 1 . 1 8 8 ARG HA H 1 4.353 0 . 1 . . . . A 8 ARG HA . 36469 1 67 . 1 . 1 8 8 ARG HB2 H 1 1.805 0 . . . . . . A 8 ARG HB2 . 36469 1 68 . 1 . 1 8 8 ARG HB3 H 1 1.805 0 . . . . . . A 8 ARG HB3 . 36469 1 69 . 1 . 1 8 8 ARG HG2 H 1 1.631 0 . . . . . . A 8 ARG HG2 . 36469 1 70 . 1 . 1 8 8 ARG HG3 H 1 1.631 0 . . . . . . A 8 ARG HG3 . 36469 1 71 . 1 . 1 8 8 ARG HD2 H 1 3.204 0 . . . . . . A 8 ARG HD2 . 36469 1 72 . 1 . 1 8 8 ARG HD3 H 1 3.204 0 . . . . . . A 8 ARG HD3 . 36469 1 73 . 1 . 1 8 8 ARG CA C 13 53.519 0.078 . 1 . . . . A 8 ARG CA . 36469 1 74 . 1 . 1 8 8 ARG CB C 13 28.16 0 . 1 . . . . A 8 ARG CB . 36469 1 75 . 1 . 1 8 8 ARG N N 15 123.765 0.035 . 1 . . . . A 8 ARG N . 36469 1 76 . 1 . 1 9 9 VAL H H 1 8.205 0.006 . 1 . . . . A 9 VAL H . 36469 1 77 . 1 . 1 9 9 VAL HA H 1 4.094 0 . 1 . . . . A 9 VAL HA . 36469 1 78 . 1 . 1 9 9 VAL HB H 1 2.066 0 . 1 . . . . A 9 VAL HB . 36469 1 79 . 1 . 1 9 9 VAL HG11 H 1 0.936 0 . . . . . . A 9 VAL HG11 . 36469 1 80 . 1 . 1 9 9 VAL HG12 H 1 0.936 0 . . . . . . A 9 VAL HG12 . 36469 1 81 . 1 . 1 9 9 VAL HG13 H 1 0.936 0 . . . . . . A 9 VAL HG13 . 36469 1 82 . 1 . 1 9 9 VAL HG21 H 1 0.936 0 . . . . . . A 9 VAL HG21 . 36469 1 83 . 1 . 1 9 9 VAL HG22 H 1 0.936 0 . . . . . . A 9 VAL HG22 . 36469 1 84 . 1 . 1 9 9 VAL HG23 H 1 0.936 0 . . . . . . A 9 VAL HG23 . 36469 1 85 . 1 . 1 9 9 VAL CA C 13 59.64 0.018 . 1 . . . . A 9 VAL CA . 36469 1 86 . 1 . 1 9 9 VAL CB C 13 30.091 0.014 . 1 . . . . A 9 VAL CB . 36469 1 87 . 1 . 1 9 9 VAL N N 15 121.843 0.067 . 1 . . . . A 9 VAL N . 36469 1 88 . 1 . 1 10 10 LYS H H 1 8.444 0.002 . 1 . . . . A 10 LYS H . 36469 1 89 . 1 . 1 10 10 LYS HA H 1 4.289 0.009 . 1 . . . . A 10 LYS HA . 36469 1 90 . 1 . 1 10 10 LYS HB2 H 1 1.819 0 . . . . . . A 10 LYS HB2 . 36469 1 91 . 1 . 1 10 10 LYS HB3 H 1 1.819 0 . . . . . . A 10 LYS HB3 . 36469 1 92 . 1 . 1 10 10 LYS HG2 H 1 1.401 0 . . . . . . A 10 LYS HG2 . 36469 1 93 . 1 . 1 10 10 LYS HG3 H 1 1.401 0 . . . . . . A 10 LYS HG3 . 36469 1 94 . 1 . 1 10 10 LYS HD2 H 1 1.727 0 . . . . . . A 10 LYS HD2 . 36469 1 95 . 1 . 1 10 10 LYS HD3 H 1 1.727 0 . . . . . . A 10 LYS HD3 . 36469 1 96 . 1 . 1 10 10 LYS HE2 H 1 2.989 0.008 . . . . . . A 10 LYS HE2 . 36469 1 97 . 1 . 1 10 10 LYS HE3 H 1 2.989 0.008 . . . . . . A 10 LYS HE3 . 36469 1 98 . 1 . 1 10 10 LYS CA C 13 53.84 0.239 . 1 . . . . A 10 LYS CA . 36469 1 99 . 1 . 1 10 10 LYS CB C 13 30.243 0.015 . 1 . . . . A 10 LYS CB . 36469 1 100 . 1 . 1 10 10 LYS N N 15 125.641 0.113 . 1 . . . . A 10 LYS N . 36469 1 101 . 1 . 1 11 11 ASN H H 1 8.456 0.005 . 1 . . . . A 11 ASN H . 36469 1 102 . 1 . 1 11 11 ASN HA H 1 4.271 0 . 1 . . . . A 11 ASN HA . 36469 1 103 . 1 . 1 11 11 ASN HB2 H 1 2.815 0 . . . . . . A 11 ASN HB2 . 36469 1 104 . 1 . 1 11 11 ASN HB3 H 1 2.815 0 . . . . . . A 11 ASN HB3 . 36469 1 105 . 1 . 1 11 11 ASN CA C 13 50.493 0.091 . 1 . . . . A 11 ASN CA . 36469 1 106 . 1 . 1 11 11 ASN CB C 13 36.195 0.028 . 1 . . . . A 11 ASN CB . 36469 1 107 . 1 . 1 11 11 ASN N N 15 120.341 0.139 . 1 . . . . A 11 ASN N . 36469 1 108 . 1 . 1 12 12 ALA H H 1 8.345 0.014 . 1 . . . . A 12 ALA H . 36469 1 109 . 1 . 1 12 12 ALA HA H 1 4.283 0.006 . 1 . . . . A 12 ALA HA . 36469 1 110 . 1 . 1 12 12 ALA HB1 H 1 1.395 0 . 1 . . . . A 12 ALA HB1 . 36469 1 111 . 1 . 1 12 12 ALA HB2 H 1 1.395 0 . 1 . . . . A 12 ALA HB2 . 36469 1 112 . 1 . 1 12 12 ALA HB3 H 1 1.395 0 . 1 . . . . A 12 ALA HB3 . 36469 1 113 . 1 . 1 12 12 ALA CA C 13 50.231 0.058 . 1 . . . . A 12 ALA CA . 36469 1 114 . 1 . 1 12 12 ALA CB C 13 16.386 0.077 . 1 . . . . A 12 ALA CB . 36469 1 115 . 1 . 1 12 12 ALA N N 15 124.679 0.098 . 1 . . . . A 12 ALA N . 36469 1 116 . 1 . 1 13 13 ALA H H 1 8.274 0.002 . 1 . . . . A 13 ALA H . 36469 1 117 . 1 . 1 13 13 ALA HA H 1 4.336 0 . 1 . . . . A 13 ALA HA . 36469 1 118 . 1 . 1 13 13 ALA HB1 H 1 1.434 0 . 1 . . . . A 13 ALA HB1 . 36469 1 119 . 1 . 1 13 13 ALA HB2 H 1 1.434 0 . 1 . . . . A 13 ALA HB2 . 36469 1 120 . 1 . 1 13 13 ALA HB3 H 1 1.434 0 . 1 . . . . A 13 ALA HB3 . 36469 1 121 . 1 . 1 13 13 ALA CA C 13 50.145 0.027 . 1 . . . . A 13 ALA CA . 36469 1 122 . 1 . 1 13 13 ALA CB C 13 16.342 0.007 . 1 . . . . A 13 ALA CB . 36469 1 123 . 1 . 1 13 13 ALA N N 15 122.863 0.156 . 1 . . . . A 13 ALA N . 36469 1 124 . 1 . 1 14 14 SER H H 1 8.153 0.004 . 1 . . . . A 14 SER H . 36469 1 125 . 1 . 1 14 14 SER HA H 1 4.399 0 . 1 . . . . A 14 SER HA . 36469 1 126 . 1 . 1 14 14 SER HB2 H 1 3.921 0 . . . . . . A 14 SER HB2 . 36469 1 127 . 1 . 1 14 14 SER HB3 H 1 3.921 0 . . . . . . A 14 SER HB3 . 36469 1 128 . 1 . 1 14 14 SER CA C 13 55.828 0.07 . 1 . . . . A 14 SER CA . 36469 1 129 . 1 . 1 14 14 SER CB C 13 61.063 0.009 . 1 . . . . A 14 SER CB . 36469 1 130 . 1 . 1 14 14 SER N N 15 114.809 0.011 . 1 . . . . A 14 SER N . 36469 1 131 . 1 . 1 15 15 LYS H H 1 8.26 0.002 . 1 . . . . A 15 LYS H . 36469 1 132 . 1 . 1 15 15 LYS HA H 1 4.295 0 . 1 . . . . A 15 LYS HA . 36469 1 133 . 1 . 1 15 15 LYS HB2 H 1 1.823 0 . . . . . . A 15 LYS HB2 . 36469 1 134 . 1 . 1 15 15 LYS HB3 H 1 1.823 0 . . . . . . A 15 LYS HB3 . 36469 1 135 . 1 . 1 15 15 LYS HG2 H 1 1.418 0 . . . . . . A 15 LYS HG2 . 36469 1 136 . 1 . 1 15 15 LYS HG3 H 1 1.418 0 . . . . . . A 15 LYS HG3 . 36469 1 137 . 1 . 1 15 15 LYS HD2 H 1 1.685 0 . . . . . . A 15 LYS HD2 . 36469 1 138 . 1 . 1 15 15 LYS HD3 H 1 1.685 0 . . . . . . A 15 LYS HD3 . 36469 1 139 . 1 . 1 15 15 LYS HE2 H 1 2.992 0 . . . . . . A 15 LYS HE2 . 36469 1 140 . 1 . 1 15 15 LYS HE3 H 1 2.992 0 . . . . . . A 15 LYS HE3 . 36469 1 141 . 1 . 1 15 15 LYS CA C 13 53.958 0.072 . 1 . . . . A 15 LYS CA . 36469 1 142 . 1 . 1 15 15 LYS CB C 13 30.052 0.027 . 1 . . . . A 15 LYS CB . 36469 1 143 . 1 . 1 15 15 LYS N N 15 123.325 0.068 . 1 . . . . A 15 LYS N . 36469 1 144 . 1 . 1 16 16 ALA H H 1 8.132 0.003 . 1 . . . . A 16 ALA H . 36469 1 145 . 1 . 1 16 16 ALA HA H 1 4.279 0 . 1 . . . . A 16 ALA HA . 36469 1 146 . 1 . 1 16 16 ALA HB1 H 1 1.338 0 . 1 . . . . A 16 ALA HB1 . 36469 1 147 . 1 . 1 16 16 ALA HB2 H 1 1.338 0 . 1 . . . . A 16 ALA HB2 . 36469 1 148 . 1 . 1 16 16 ALA HB3 H 1 1.338 0 . 1 . . . . A 16 ALA HB3 . 36469 1 149 . 1 . 1 16 16 ALA CA C 13 50.076 0.015 . 1 . . . . A 16 ALA CA . 36469 1 150 . 1 . 1 16 16 ALA CB C 13 16.401 0.007 . 1 . . . . A 16 ALA CB . 36469 1 151 . 1 . 1 16 16 ALA N N 15 124.057 0.107 . 1 . . . . A 16 ALA N . 36469 1 152 . 1 . 1 17 17 TYR H H 1 8.049 0.005 . 1 . . . . A 17 TYR H . 36469 1 153 . 1 . 1 17 17 TYR HA H 1 4.497 0 . 1 . . . . A 17 TYR HA . 36469 1 154 . 1 . 1 17 17 TYR HB2 H 1 3.015 0 . . . . . . A 17 TYR HB2 . 36469 1 155 . 1 . 1 17 17 TYR HB3 H 1 3.015 0 . . . . . . A 17 TYR HB3 . 36469 1 156 . 1 . 1 17 17 TYR HD1 H 1 6.924 0 . . . . . . A 17 TYR HD1 . 36469 1 157 . 1 . 1 17 17 TYR HD2 H 1 6.924 0 . . . . . . A 17 TYR HD2 . 36469 1 158 . 1 . 1 17 17 TYR HE1 H 1 6.443 0 . . . . . . A 17 TYR HE1 . 36469 1 159 . 1 . 1 17 17 TYR HE2 H 1 6.443 0 . . . . . . A 17 TYR HE2 . 36469 1 160 . 1 . 1 17 17 TYR CA C 13 55.638 0.014 . 1 . . . . A 17 TYR CA . 36469 1 161 . 1 . 1 17 17 TYR CB C 13 35.962 0.017 . 1 . . . . A 17 TYR CB . 36469 1 162 . 1 . 1 17 17 TYR N N 15 119.502 0.09 . 1 . . . . A 17 TYR N . 36469 1 163 . 1 . 1 18 18 ASN H H 1 8.23 0.004 . 1 . . . . A 18 ASN H . 36469 1 164 . 1 . 1 18 18 ASN HA H 1 4.602 0 . 1 . . . . A 18 ASN HA . 36469 1 165 . 1 . 1 18 18 ASN HB2 H 1 2.779 0 . . . . . . A 18 ASN HB2 . 36469 1 166 . 1 . 1 18 18 ASN HB3 H 1 2.779 0 . . . . . . A 18 ASN HB3 . 36469 1 167 . 1 . 1 18 18 ASN CA C 13 50.684 0.013 . 1 . . . . A 18 ASN CA . 36469 1 168 . 1 . 1 18 18 ASN CB C 13 36.075 0.017 . 1 . . . . A 18 ASN CB . 36469 1 169 . 1 . 1 18 18 ASN N N 15 120.534 0.105 . 1 . . . . A 18 ASN N . 36469 1 170 . 1 . 1 19 19 LYS H H 1 8.137 0.002 . 1 . . . . A 19 LYS H . 36469 1 171 . 1 . 1 19 19 LYS HA H 1 4.222 0.003 . 1 . . . . A 19 LYS HA . 36469 1 172 . 1 . 1 19 19 LYS HB2 H 1 1.857 0 . . . . . . A 19 LYS HB2 . 36469 1 173 . 1 . 1 19 19 LYS HB3 H 1 1.857 0 . . . . . . A 19 LYS HB3 . 36469 1 174 . 1 . 1 19 19 LYS HG2 H 1 1.431 0 . . . . . . A 19 LYS HG2 . 36469 1 175 . 1 . 1 19 19 LYS HG3 H 1 1.431 0 . . . . . . A 19 LYS HG3 . 36469 1 176 . 1 . 1 19 19 LYS HD2 H 1 1.694 0 . . . . . . A 19 LYS HD2 . 36469 1 177 . 1 . 1 19 19 LYS HD3 H 1 1.694 0 . . . . . . A 19 LYS HD3 . 36469 1 178 . 1 . 1 19 19 LYS HE2 H 1 2.992 0 . . . . . . A 19 LYS HE2 . 36469 1 179 . 1 . 1 19 19 LYS HE3 H 1 2.992 0 . . . . . . A 19 LYS HE3 . 36469 1 180 . 1 . 1 19 19 LYS CA C 13 54.295 0.042 . 1 . . . . A 19 LYS CA . 36469 1 181 . 1 . 1 19 19 LYS CB C 13 30.07 0.019 . 1 . . . . A 19 LYS CB . 36469 1 182 . 1 . 1 19 19 LYS N N 15 121.656 0.187 . 1 . . . . A 19 LYS N . 36469 1 183 . 1 . 1 20 20 LEU H H 1 8.061 0.004 . 1 . . . . A 20 LEU H . 36469 1 184 . 1 . 1 20 20 LEU HA H 1 4.311 0.003 . 1 . . . . A 20 LEU HA . 36469 1 185 . 1 . 1 20 20 LEU HB2 H 1 1.715 0 . . . . . . A 20 LEU HB2 . 36469 1 186 . 1 . 1 20 20 LEU HB3 H 1 1.715 0 . . . . . . A 20 LEU HB3 . 36469 1 187 . 1 . 1 20 20 LEU HG H 1 1.592 0 . 1 . . . . A 20 LEU HG . 36469 1 188 . 1 . 1 20 20 LEU HD11 H 1 0.922 0 . . . . . . A 20 LEU HD11 . 36469 1 189 . 1 . 1 20 20 LEU HD12 H 1 0.922 0 . . . . . . A 20 LEU HD12 . 36469 1 190 . 1 . 1 20 20 LEU HD13 H 1 0.922 0 . . . . . . A 20 LEU HD13 . 36469 1 191 . 1 . 1 20 20 LEU HD21 H 1 0.87 0 . . . . . . A 20 LEU HD21 . 36469 1 192 . 1 . 1 20 20 LEU HD22 H 1 0.87 0 . . . . . . A 20 LEU HD22 . 36469 1 193 . 1 . 1 20 20 LEU HD23 H 1 0.87 0 . . . . . . A 20 LEU HD23 . 36469 1 194 . 1 . 1 20 20 LEU CA C 13 52.819 0.024 . 1 . . . . A 20 LEU CA . 36469 1 195 . 1 . 1 20 20 LEU CB C 13 39.421 0.046 . 1 . . . . A 20 LEU CB . 36469 1 196 . 1 . 1 20 20 LEU N N 15 121.534 0.106 . 1 . . . . A 20 LEU N . 36469 1 197 . 1 . 1 21 21 LYS H H 1 8.064 0.002 . 1 . . . . A 21 LYS H . 36469 1 198 . 1 . 1 21 21 LYS HA H 1 4.277 0.016 . 1 . . . . A 21 LYS HA . 36469 1 199 . 1 . 1 21 21 LYS HB2 H 1 1.828 0 . . . . . . A 21 LYS HB2 . 36469 1 200 . 1 . 1 21 21 LYS HB3 H 1 1.828 0 . . . . . . A 21 LYS HB3 . 36469 1 201 . 1 . 1 21 21 LYS HG2 H 1 1.408 0 . . . . . . A 21 LYS HG2 . 36469 1 202 . 1 . 1 21 21 LYS HG3 H 1 1.408 0 . . . . . . A 21 LYS HG3 . 36469 1 203 . 1 . 1 21 21 LYS HD2 H 1 1.69 0 . . . . . . A 21 LYS HD2 . 36469 1 204 . 1 . 1 21 21 LYS HD3 H 1 1.69 0 . . . . . . A 21 LYS HD3 . 36469 1 205 . 1 . 1 21 21 LYS HE2 H 1 2.992 0 . . . . . . A 21 LYS HE2 . 36469 1 206 . 1 . 1 21 21 LYS HE3 H 1 2.992 0 . . . . . . A 21 LYS HE3 . 36469 1 207 . 1 . 1 21 21 LYS CA C 13 54.031 0.031 . 1 . . . . A 21 LYS CA . 36469 1 208 . 1 . 1 21 21 LYS CB C 13 30.111 0.044 . 1 . . . . A 21 LYS CB . 36469 1 209 . 1 . 1 21 21 LYS N N 15 120.996 0.105 . 1 . . . . A 21 LYS N . 36469 1 210 . 1 . 1 22 22 GLY H H 1 8.292 0.003 . 1 . . . . A 22 GLY H . 36469 1 211 . 1 . 1 22 22 GLY HA2 H 1 3.942 0 . . . . . . A 22 GLY HA2 . 36469 1 212 . 1 . 1 22 22 GLY HA3 H 1 3.942 0 . . . . . . A 22 GLY HA3 . 36469 1 213 . 1 . 1 22 22 GLY CA C 13 42.746 0.028 . 1 . . . . A 22 GLY CA . 36469 1 214 . 1 . 1 22 22 GLY N N 15 109.614 0.139 . 1 . . . . A 22 GLY N . 36469 1 215 . 1 . 1 23 23 LEU H H 1 8.001 0.003 . 1 . . . . A 23 LEU H . 36469 1 216 . 1 . 1 23 23 LEU HA H 1 4.323 0.011 . 1 . . . . A 23 LEU HA . 36469 1 217 . 1 . 1 23 23 LEU HB2 H 1 1.673 0 . . . . . . A 23 LEU HB2 . 36469 1 218 . 1 . 1 23 23 LEU HB3 H 1 1.673 0 . . . . . . A 23 LEU HB3 . 36469 1 219 . 1 . 1 23 23 LEU HG H 1 1.586 0 . 1 . . . . A 23 LEU HG . 36469 1 220 . 1 . 1 23 23 LEU HD11 H 1 0.92 0 . . . . . . A 23 LEU HD11 . 36469 1 221 . 1 . 1 23 23 LEU HD12 H 1 0.92 0 . . . . . . A 23 LEU HD12 . 36469 1 222 . 1 . 1 23 23 LEU HD13 H 1 0.92 0 . . . . . . A 23 LEU HD13 . 36469 1 223 . 1 . 1 23 23 LEU HD21 H 1 0.858 0 . . . . . . A 23 LEU HD21 . 36469 1 224 . 1 . 1 23 23 LEU HD22 H 1 0.858 0 . . . . . . A 23 LEU HD22 . 36469 1 225 . 1 . 1 23 23 LEU HD23 H 1 0.858 0 . . . . . . A 23 LEU HD23 . 36469 1 226 . 1 . 1 23 23 LEU CA C 13 52.581 0.06 . 1 . . . . A 23 LEU CA . 36469 1 227 . 1 . 1 23 23 LEU CB C 13 39.842 0 . 1 . . . . A 23 LEU CB . 36469 1 228 . 1 . 1 23 23 LEU N N 15 121.613 0.022 . 1 . . . . A 23 LEU N . 36469 1 229 . 1 . 1 24 24 ALA H H 1 8.481 0.003 . 1 . . . . A 24 ALA H . 36469 1 230 . 1 . 1 24 24 ALA HA H 1 4.329 0 . 1 . . . . A 24 ALA HA . 36469 1 231 . 1 . 1 24 24 ALA HB1 H 1 1.405 0 . 1 . . . . A 24 ALA HB1 . 36469 1 232 . 1 . 1 24 24 ALA HB2 H 1 1.405 0 . 1 . . . . A 24 ALA HB2 . 36469 1 233 . 1 . 1 24 24 ALA HB3 H 1 1.405 0 . 1 . . . . A 24 ALA HB3 . 36469 1 234 . 1 . 1 24 24 ALA CA C 13 49.846 0.2 . 1 . . . . A 24 ALA CA . 36469 1 235 . 1 . 1 24 24 ALA CB C 13 16.441 0.202 . 1 . . . . A 24 ALA CB . 36469 1 236 . 1 . 1 24 24 ALA N N 15 126.844 0.127 . 1 . . . . A 24 ALA N . 36469 1 237 . 1 . 1 25 25 MET H H 1 8.245 0.002 . 1 . . . . A 25 MET H . 36469 1 238 . 1 . 1 25 25 MET HA H 1 4.437 0 . 1 . . . . A 25 MET HA . 36469 1 239 . 1 . 1 25 25 MET HB2 H 1 2.095 0 . . . . . . A 25 MET HB2 . 36469 1 240 . 1 . 1 25 25 MET HB3 H 1 2.019 0 . . . . . . A 25 MET HB3 . 36469 1 241 . 1 . 1 25 25 MET HG2 H 1 2.607 0 . . . . . . A 25 MET HG2 . 36469 1 242 . 1 . 1 25 25 MET HG3 H 1 2.532 0 . . . . . . A 25 MET HG3 . 36469 1 243 . 1 . 1 25 25 MET HE1 H 1 1.74 0 . 1 . . . . A 25 MET HE1 . 36469 1 244 . 1 . 1 25 25 MET HE2 H 1 1.74 0 . 1 . . . . A 25 MET HE2 . 36469 1 245 . 1 . 1 25 25 MET HE3 H 1 1.74 0 . 1 . . . . A 25 MET HE3 . 36469 1 246 . 1 . 1 25 25 MET CA C 13 52.925 0.002 . 1 . . . . A 25 MET CA . 36469 1 247 . 1 . 1 25 25 MET CB C 13 30.25 0.009 . 1 . . . . A 25 MET CB . 36469 1 248 . 1 . 1 25 25 MET N N 15 118.879 0.147 . 1 . . . . A 25 MET N . 36469 1 249 . 1 . 1 26 26 GLN H H 1 8.105 0.003 . 1 . . . . A 26 GLN H . 36469 1 250 . 1 . 1 26 26 GLN HA H 1 4.408 0 . 1 . . . . A 26 GLN HA . 36469 1 251 . 1 . 1 26 26 GLN HB2 H 1 2.099 0 . . . . . . A 26 GLN HB2 . 36469 1 252 . 1 . 1 26 26 GLN HB3 H 1 1.942 0 . . . . . . A 26 GLN HB3 . 36469 1 253 . 1 . 1 26 26 GLN HG2 H 1 2.332 0 . . . . . . A 26 GLN HG2 . 36469 1 254 . 1 . 1 26 26 GLN HG3 H 1 2.332 0 . . . . . . A 26 GLN HG3 . 36469 1 255 . 1 . 1 26 26 GLN CA C 13 52.557 0.047 . 1 . . . . A 26 GLN CA . 36469 1 256 . 1 . 1 26 26 GLN CB C 13 27.571 0.058 . 1 . . . . A 26 GLN CB . 36469 1 257 . 1 . 1 26 26 GLN N N 15 119.549 0.098 . 1 . . . . A 26 GLN N . 36469 1 258 . 1 . 1 27 27 SER H H 1 8.296 0.004 . 1 . . . . A 27 SER H . 36469 1 259 . 1 . 1 27 27 SER HA H 1 4.393 0 . 1 . . . . A 27 SER HA . 36469 1 260 . 1 . 1 27 27 SER HB2 H 1 3.658 0 . . . . . . A 27 SER HB2 . 36469 1 261 . 1 . 1 27 27 SER HB3 H 1 3.658 0 . . . . . . A 27 SER HB3 . 36469 1 262 . 1 . 1 27 27 SER CA C 13 56.122 0.065 . 1 . . . . A 27 SER CA . 36469 1 263 . 1 . 1 27 27 SER CB C 13 61.027 0.075 . 1 . . . . A 27 SER CB . 36469 1 264 . 1 . 1 27 27 SER N N 15 115.317 0.02 . 1 . . . . A 27 SER N . 36469 1 265 . 1 . 1 28 28 GLN H H 1 8.916 0.002 . 1 . . . . A 28 GLN H . 36469 1 266 . 1 . 1 28 28 GLN HA H 1 4.239 0.002 . 1 . . . . A 28 GLN HA . 36469 1 267 . 1 . 1 28 28 GLN HB2 H 1 2.058 0 . . . . . . A 28 GLN HB2 . 36469 1 268 . 1 . 1 28 28 GLN HB3 H 1 1.958 0 . . . . . . A 28 GLN HB3 . 36469 1 269 . 1 . 1 28 28 GLN HG2 H 1 2.269 0 . . . . . . A 28 GLN HG2 . 36469 1 270 . 1 . 1 28 28 GLN HG3 H 1 2.269 0 . . . . . . A 28 GLN HG3 . 36469 1 271 . 1 . 1 28 28 GLN CA C 13 52.676 0.026 . 1 . . . . A 28 GLN CA . 36469 1 272 . 1 . 1 28 28 GLN CB C 13 26.101 0.039 . 1 . . . . A 28 GLN CB . 36469 1 273 . 1 . 1 28 28 GLN N N 15 127.59 0.125 . 1 . . . . A 28 GLN N . 36469 1 274 . 1 . 1 29 29 TYR H H 1 8.309 0.002 . 1 . . . . A 29 TYR H . 36469 1 275 . 1 . 1 29 29 TYR HA H 1 4.03 0 . 1 . . . . A 29 TYR HA . 36469 1 276 . 1 . 1 29 29 TYR HB2 H 1 3.008 0 . . . . . . A 29 TYR HB2 . 36469 1 277 . 1 . 1 29 29 TYR HB3 H 1 2.722 0 . . . . . . A 29 TYR HB3 . 36469 1 278 . 1 . 1 29 29 TYR HD1 H 1 6.9 0 . . . . . . A 29 TYR HD1 . 36469 1 279 . 1 . 1 29 29 TYR HD2 H 1 6.9 0 . . . . . . A 29 TYR HD2 . 36469 1 280 . 1 . 1 29 29 TYR HE1 H 1 6.747 0 . . . . . . A 29 TYR HE1 . 36469 1 281 . 1 . 1 29 29 TYR HE2 H 1 6.747 0 . . . . . . A 29 TYR HE2 . 36469 1 282 . 1 . 1 29 29 TYR CA C 13 56.226 0.013 . 1 . . . . A 29 TYR CA . 36469 1 283 . 1 . 1 29 29 TYR CB C 13 33.707 0.03 . 1 . . . . A 29 TYR CB . 36469 1 284 . 1 . 1 29 29 TYR N N 15 117.398 0.135 . 1 . . . . A 29 TYR N . 36469 1 285 . 1 . 1 30 30 GLY H H 1 7.861 0.002 . 1 . . . . A 30 GLY H . 36469 1 286 . 1 . 1 30 30 GLY HA2 H 1 4.148 0.001 . . . . . . A 30 GLY HA2 . 36469 1 287 . 1 . 1 30 30 GLY HA3 H 1 3.644 0 . . . . . . A 30 GLY HA3 . 36469 1 288 . 1 . 1 30 30 GLY CA C 13 42.891 0.006 . 1 . . . . A 30 GLY CA . 36469 1 289 . 1 . 1 30 30 GLY N N 15 105.444 0.118 . 1 . . . . A 30 GLY N . 36469 1 290 . 1 . 1 31 31 CYS H H 1 7.831 0.002 . 1 . . . . A 31 CYS H . 36469 1 291 . 1 . 1 31 31 CYS HA H 1 4.726 0.006 . 1 . . . . A 31 CYS HA . 36469 1 292 . 1 . 1 31 31 CYS HB2 H 1 3.611 0 . . . . . . A 31 CYS HB2 . 36469 1 293 . 1 . 1 31 31 CYS HB3 H 1 2.73 0 . . . . . . A 31 CYS HB3 . 36469 1 294 . 1 . 1 31 31 CYS CA C 13 52.28 0.02 . 1 . . . . A 31 CYS CA . 36469 1 295 . 1 . 1 31 31 CYS CB C 13 31.994 0 . 1 . . . . A 31 CYS CB . 36469 1 296 . 1 . 1 31 31 CYS N N 15 121.239 0.119 . 1 . . . . A 31 CYS N . 36469 1 297 . 1 . 1 32 32 PRO HA H 1 4.753 0.008 . 1 . . . . A 32 PRO HA . 36469 1 298 . 1 . 1 32 32 PRO HB2 H 1 2.519 0 . . . . . . A 32 PRO HB2 . 36469 1 299 . 1 . 1 32 32 PRO HB3 H 1 2.519 0 . . . . . . A 32 PRO HB3 . 36469 1 300 . 1 . 1 32 32 PRO HG2 H 1 2.228 0 . . . . . . A 32 PRO HG2 . 36469 1 301 . 1 . 1 32 32 PRO HG3 H 1 1.883 0 . . . . . . A 32 PRO HG3 . 36469 1 302 . 1 . 1 32 32 PRO HD2 H 1 3.561 0 . . . . . . A 32 PRO HD2 . 36469 1 303 . 1 . 1 32 32 PRO HD3 H 1 3.259 0 . . . . . . A 32 PRO HD3 . 36469 1 304 . 1 . 1 32 32 PRO CA C 13 60.652 0.111 . 1 . . . . A 32 PRO CA . 36469 1 305 . 1 . 1 33 33 ILE H H 1 7.449 0.001 . 1 . . . . A 33 ILE H . 36469 1 306 . 1 . 1 33 33 ILE HA H 1 3.794 0 . 1 . . . . A 33 ILE HA . 36469 1 307 . 1 . 1 33 33 ILE HB H 1 2.012 0 . 1 . . . . A 33 ILE HB . 36469 1 308 . 1 . 1 33 33 ILE HG12 H 1 1.546 0 . . . . . . A 33 ILE HG12 . 36469 1 309 . 1 . 1 33 33 ILE HG13 H 1 1.546 0 . . . . . . A 33 ILE HG13 . 36469 1 310 . 1 . 1 33 33 ILE HG21 H 1 1.3 0 . 1 . . . . A 33 ILE HG21 . 36469 1 311 . 1 . 1 33 33 ILE HG22 H 1 1.3 0 . 1 . . . . A 33 ILE HG22 . 36469 1 312 . 1 . 1 33 33 ILE HG23 H 1 1.3 0 . 1 . . . . A 33 ILE HG23 . 36469 1 313 . 1 . 1 33 33 ILE HD11 H 1 1.014 0 . 1 . . . . A 33 ILE HD11 . 36469 1 314 . 1 . 1 33 33 ILE HD12 H 1 1.014 0 . 1 . . . . A 33 ILE HD12 . 36469 1 315 . 1 . 1 33 33 ILE HD13 H 1 1.014 0 . 1 . . . . A 33 ILE HD13 . 36469 1 316 . 1 . 1 33 33 ILE CA C 13 61.297 0.098 . 1 . . . . A 33 ILE CA . 36469 1 317 . 1 . 1 33 33 ILE CB C 13 35.096 0.047 . 1 . . . . A 33 ILE CB . 36469 1 318 . 1 . 1 33 33 ILE N N 15 124.723 0.045 . 1 . . . . A 33 ILE N . 36469 1 319 . 1 . 1 34 34 ILE H H 1 7.656 0.003 . 1 . . . . A 34 ILE H . 36469 1 320 . 1 . 1 34 34 ILE HA H 1 4.564 0 . 1 . . . . A 34 ILE HA . 36469 1 321 . 1 . 1 34 34 ILE HB H 1 2.005 0 . 1 . . . . A 34 ILE HB . 36469 1 322 . 1 . 1 34 34 ILE HG12 H 1 1.584 0 . . . . . . A 34 ILE HG12 . 36469 1 323 . 1 . 1 34 34 ILE HG13 H 1 1.584 0 . . . . . . A 34 ILE HG13 . 36469 1 324 . 1 . 1 34 34 ILE HG21 H 1 1.119 0 . 1 . . . . A 34 ILE HG21 . 36469 1 325 . 1 . 1 34 34 ILE HG22 H 1 1.119 0 . 1 . . . . A 34 ILE HG22 . 36469 1 326 . 1 . 1 34 34 ILE HG23 H 1 1.119 0 . 1 . . . . A 34 ILE HG23 . 36469 1 327 . 1 . 1 34 34 ILE CA C 13 56.919 0.019 . 1 . . . . A 34 ILE CA . 36469 1 328 . 1 . 1 34 34 ILE CB C 13 38.139 0.057 . 1 . . . . A 34 ILE CB . 36469 1 329 . 1 . 1 34 34 ILE N N 15 115.316 0.103 . 1 . . . . A 34 ILE N . 36469 1 330 . 1 . 1 35 35 SER H H 1 8.869 0.005 . 1 . . . . A 35 SER H . 36469 1 331 . 1 . 1 35 35 SER HA H 1 4.715 0 . 1 . . . . A 35 SER HA . 36469 1 332 . 1 . 1 35 35 SER HB2 H 1 3.97 0 . . . . . . A 35 SER HB2 . 36469 1 333 . 1 . 1 35 35 SER HB3 H 1 3.83 0 . . . . . . A 35 SER HB3 . 36469 1 334 . 1 . 1 35 35 SER CA C 13 56.294 0.074 . 1 . . . . A 35 SER CA . 36469 1 335 . 1 . 1 35 35 SER CB C 13 62.545 0.016 . 1 . . . . A 35 SER CB . 36469 1 336 . 1 . 1 35 35 SER N N 15 116.284 0.101 . 1 . . . . A 35 SER N . 36469 1 337 . 1 . 1 36 36 ASN H H 1 8.397 0.003 . 1 . . . . A 36 ASN H . 36469 1 338 . 1 . 1 36 36 ASN HA H 1 4.42 0 . 1 . . . . A 36 ASN HA . 36469 1 339 . 1 . 1 36 36 ASN HB2 H 1 2.868 0 . . . . . . A 36 ASN HB2 . 36469 1 340 . 1 . 1 36 36 ASN HB3 H 1 2.868 0 . . . . . . A 36 ASN HB3 . 36469 1 341 . 1 . 1 36 36 ASN CA C 13 54.355 0.069 . 1 . . . . A 36 ASN CA . 36469 1 342 . 1 . 1 36 36 ASN CB C 13 34.67 0.006 . 1 . . . . A 36 ASN CB . 36469 1 343 . 1 . 1 36 36 ASN N N 15 119.521 0.116 . 1 . . . . A 36 ASN N . 36469 1 344 . 1 . 1 37 37 MET H H 1 7.487 0.003 . 1 . . . . A 37 MET H . 36469 1 345 . 1 . 1 37 37 MET HA H 1 4.434 0 . 1 . . . . A 37 MET HA . 36469 1 346 . 1 . 1 37 37 MET HB2 H 1 2.354 0 . . . . . . A 37 MET HB2 . 36469 1 347 . 1 . 1 37 37 MET HB3 H 1 2.354 0 . . . . . . A 37 MET HB3 . 36469 1 348 . 1 . 1 37 37 MET HG2 H 1 2.685 0 . . . . . . A 37 MET HG2 . 36469 1 349 . 1 . 1 37 37 MET HG3 H 1 2.547 0 . . . . . . A 37 MET HG3 . 36469 1 350 . 1 . 1 37 37 MET HE1 H 1 2.154 0 . 1 . . . . A 37 MET HE1 . 36469 1 351 . 1 . 1 37 37 MET HE2 H 1 2.154 0 . 1 . . . . A 37 MET HE2 . 36469 1 352 . 1 . 1 37 37 MET HE3 H 1 2.154 0 . 1 . . . . A 37 MET HE3 . 36469 1 353 . 1 . 1 37 37 MET CA C 13 55.885 0.056 . 1 . . . . A 37 MET CA . 36469 1 354 . 1 . 1 37 37 MET CB C 13 29.33 0.087 . 1 . . . . A 37 MET CB . 36469 1 355 . 1 . 1 37 37 MET N N 15 120.251 0.109 . 1 . . . . A 37 MET N . 36469 1 356 . 1 . 1 38 38 CYS H H 1 9.034 0.001 . 1 . . . . A 38 CYS H . 36469 1 357 . 1 . 1 38 38 CYS HA H 1 4.407 0 . 1 . . . . A 38 CYS HA . 36469 1 358 . 1 . 1 38 38 CYS HB2 H 1 3.381 0 . . . . . . A 38 CYS HB2 . 36469 1 359 . 1 . 1 38 38 CYS HB3 H 1 3.381 0 . . . . . . A 38 CYS HB3 . 36469 1 360 . 1 . 1 38 38 CYS CA C 13 54.575 0.001 . 1 . . . . A 38 CYS CA . 36469 1 361 . 1 . 1 38 38 CYS CB C 13 33.545 0.011 . 1 . . . . A 38 CYS CB . 36469 1 362 . 1 . 1 38 38 CYS N N 15 123.457 0.142 . 1 . . . . A 38 CYS N . 36469 1 363 . 1 . 1 39 39 GLU H H 1 8.239 0.002 . 1 . . . . A 39 GLU H . 36469 1 364 . 1 . 1 39 39 GLU HA H 1 3.658 0.006 . 1 . . . . A 39 GLU HA . 36469 1 365 . 1 . 1 39 39 GLU HB2 H 1 2.157 0 . . . . . . A 39 GLU HB2 . 36469 1 366 . 1 . 1 39 39 GLU HB3 H 1 1.998 0 . . . . . . A 39 GLU HB3 . 36469 1 367 . 1 . 1 39 39 GLU HG2 H 1 2.377 0.008 . . . . . . A 39 GLU HG2 . 36469 1 368 . 1 . 1 39 39 GLU HG3 H 1 2.377 0.008 . . . . . . A 39 GLU HG3 . 36469 1 369 . 1 . 1 39 39 GLU CA C 13 57.71 0.099 . 1 . . . . A 39 GLU CA . 36469 1 370 . 1 . 1 39 39 GLU CB C 13 26.59 0.019 . 1 . . . . A 39 GLU CB . 36469 1 371 . 1 . 1 39 39 GLU N N 15 118.45 0.133 . 1 . . . . A 39 GLU N . 36469 1 372 . 1 . 1 40 40 ASP H H 1 8.095 0.002 . 1 . . . . A 40 ASP H . 36469 1 373 . 1 . 1 40 40 ASP HA H 1 4.321 0 . 1 . . . . A 40 ASP HA . 36469 1 374 . 1 . 1 40 40 ASP HB2 H 1 2.819 0 . . . . . . A 40 ASP HB2 . 36469 1 375 . 1 . 1 40 40 ASP HB3 H 1 2.663 0 . . . . . . A 40 ASP HB3 . 36469 1 376 . 1 . 1 40 40 ASP CA C 13 55.02 0.001 . 1 . . . . A 40 ASP CA . 36469 1 377 . 1 . 1 40 40 ASP CB C 13 38.484 0.037 . 1 . . . . A 40 ASP CB . 36469 1 378 . 1 . 1 40 40 ASP N N 15 118.828 0.138 . 1 . . . . A 40 ASP N . 36469 1 379 . 1 . 1 41 41 HIS H H 1 7.868 0.004 . 1 . . . . A 41 HIS H . 36469 1 380 . 1 . 1 41 41 HIS HA H 1 4.14 0 . 1 . . . . A 41 HIS HA . 36469 1 381 . 1 . 1 41 41 HIS HB2 H 1 3.07 0 . . . . . . A 41 HIS HB2 . 36469 1 382 . 1 . 1 41 41 HIS HB3 H 1 3.07 0 . . . . . . A 41 HIS HB3 . 36469 1 383 . 1 . 1 41 41 HIS HD2 H 1 6.584 0 . 1 . . . . A 41 HIS HD2 . 36469 1 384 . 1 . 1 41 41 HIS HE1 H 1 7.802 0 . 1 . . . . A 41 HIS HE1 . 36469 1 385 . 1 . 1 41 41 HIS CA C 13 56.786 0.003 . 1 . . . . A 41 HIS CA . 36469 1 386 . 1 . 1 41 41 HIS CB C 13 25.991 0.032 . 1 . . . . A 41 HIS CB . 36469 1 387 . 1 . 1 41 41 HIS N N 15 119.519 0.065 . 1 . . . . A 41 HIS N . 36469 1 388 . 1 . 1 42 42 CYS H H 1 8.166 0.006 . 1 . . . . A 42 CYS H . 36469 1 389 . 1 . 1 42 42 CYS HA H 1 3.99 0 . 1 . . . . A 42 CYS HA . 36469 1 390 . 1 . 1 42 42 CYS HB2 H 1 2.363 0 . . . . . . A 42 CYS HB2 . 36469 1 391 . 1 . 1 42 42 CYS HB3 H 1 2.236 0 . . . . . . A 42 CYS HB3 . 36469 1 392 . 1 . 1 42 42 CYS CA C 13 53.211 0.023 . 1 . . . . A 42 CYS CA . 36469 1 393 . 1 . 1 42 42 CYS CB C 13 32.926 0.018 . 1 . . . . A 42 CYS CB . 36469 1 394 . 1 . 1 42 42 CYS N N 15 116.335 0.139 . 1 . . . . A 42 CYS N . 36469 1 395 . 1 . 1 43 43 ARG H H 1 8.675 0.004 . 1 . . . . A 43 ARG H . 36469 1 396 . 1 . 1 43 43 ARG HA H 1 4.35 0 . 1 . . . . A 43 ARG HA . 36469 1 397 . 1 . 1 43 43 ARG HB2 H 1 2.06 0 . . . . . . A 43 ARG HB2 . 36469 1 398 . 1 . 1 43 43 ARG HB3 H 1 2.06 0 . . . . . . A 43 ARG HB3 . 36469 1 399 . 1 . 1 43 43 ARG HG2 H 1 1.948 0 . . . . . . A 43 ARG HG2 . 36469 1 400 . 1 . 1 43 43 ARG HG3 H 1 1.948 0 . . . . . . A 43 ARG HG3 . 36469 1 401 . 1 . 1 43 43 ARG HD2 H 1 3.242 0 . . . . . . A 43 ARG HD2 . 36469 1 402 . 1 . 1 43 43 ARG HD3 H 1 3.242 0 . . . . . . A 43 ARG HD3 . 36469 1 403 . 1 . 1 43 43 ARG CA C 13 56.843 0.035 . 1 . . . . A 43 ARG CA . 36469 1 404 . 1 . 1 43 43 ARG CB C 13 26.965 0.035 . 1 . . . . A 43 ARG CB . 36469 1 405 . 1 . 1 43 43 ARG N N 15 124.029 0.146 . 1 . . . . A 43 ARG N . 36469 1 406 . 1 . 1 44 44 ARG H H 1 7.735 0.004 . 1 . . . . A 44 ARG H . 36469 1 407 . 1 . 1 44 44 ARG HA H 1 4.119 0 . 1 . . . . A 44 ARG HA . 36469 1 408 . 1 . 1 44 44 ARG HB2 H 1 1.904 0 . . . . . . A 44 ARG HB2 . 36469 1 409 . 1 . 1 44 44 ARG HB3 H 1 1.904 0 . . . . . . A 44 ARG HB3 . 36469 1 410 . 1 . 1 44 44 ARG HG2 H 1 1.718 0 . . . . . . A 44 ARG HG2 . 36469 1 411 . 1 . 1 44 44 ARG HG3 H 1 1.718 0 . . . . . . A 44 ARG HG3 . 36469 1 412 . 1 . 1 44 44 ARG HD2 H 1 3.24 0 . . . . . . A 44 ARG HD2 . 36469 1 413 . 1 . 1 44 44 ARG HD3 H 1 3.24 0 . . . . . . A 44 ARG HD3 . 36469 1 414 . 1 . 1 44 44 ARG CA C 13 56.332 0.016 . 1 . . . . A 44 ARG CA . 36469 1 415 . 1 . 1 44 44 ARG CB C 13 27.19 0.025 . 1 . . . . A 44 ARG CB . 36469 1 416 . 1 . 1 44 44 ARG N N 15 120.957 0.052 . 1 . . . . A 44 ARG N . 36469 1 417 . 1 . 1 45 45 LYS H H 1 7.253 0.003 . 1 . . . . A 45 LYS H . 36469 1 418 . 1 . 1 45 45 LYS HA H 1 4.467 0.006 . 1 . . . . A 45 LYS HA . 36469 1 419 . 1 . 1 45 45 LYS HB2 H 1 1.926 0 . . . . . . A 45 LYS HB2 . 36469 1 420 . 1 . 1 45 45 LYS HB3 H 1 1.709 0 . . . . . . A 45 LYS HB3 . 36469 1 421 . 1 . 1 45 45 LYS HG2 H 1 1.3 0 . . . . . . A 45 LYS HG2 . 36469 1 422 . 1 . 1 45 45 LYS HG3 H 1 1.3 0 . . . . . . A 45 LYS HG3 . 36469 1 423 . 1 . 1 45 45 LYS HD2 H 1 1.534 0 . . . . . . A 45 LYS HD2 . 36469 1 424 . 1 . 1 45 45 LYS HD3 H 1 1.534 0 . . . . . . A 45 LYS HD3 . 36469 1 425 . 1 . 1 45 45 LYS HE2 H 1 2.602 0 . . . . . . A 45 LYS HE2 . 36469 1 426 . 1 . 1 45 45 LYS HE3 H 1 2.602 0 . . . . . . A 45 LYS HE3 . 36469 1 427 . 1 . 1 45 45 LYS CA C 13 52.228 0.037 . 1 . . . . A 45 LYS CA . 36469 1 428 . 1 . 1 45 45 LYS CB C 13 29.377 0.003 . 1 . . . . A 45 LYS CB . 36469 1 429 . 1 . 1 45 45 LYS N N 15 117.161 0.131 . 1 . . . . A 45 LYS N . 36469 1 430 . 1 . 1 46 46 LYS H H 1 7.989 0.002 . 1 . . . . A 46 LYS H . 36469 1 431 . 1 . 1 46 46 LYS HA H 1 3.9 0.003 . 1 . . . . A 46 LYS HA . 36469 1 432 . 1 . 1 46 46 LYS HB2 H 1 2.102 0 . . . . . . A 46 LYS HB2 . 36469 1 433 . 1 . 1 46 46 LYS HB3 H 1 2.002 0 . . . . . . A 46 LYS HB3 . 36469 1 434 . 1 . 1 46 46 LYS HG2 H 1 1.345 0 . . . . . . A 46 LYS HG2 . 36469 1 435 . 1 . 1 46 46 LYS HG3 H 1 1.345 0 . . . . . . A 46 LYS HG3 . 36469 1 436 . 1 . 1 46 46 LYS HD2 H 1 1.715 0 . . . . . . A 46 LYS HD2 . 36469 1 437 . 1 . 1 46 46 LYS HD3 H 1 1.668 0 . . . . . . A 46 LYS HD3 . 36469 1 438 . 1 . 1 46 46 LYS HE2 H 1 2.995 0 . . . . . . A 46 LYS HE2 . 36469 1 439 . 1 . 1 46 46 LYS HE3 H 1 2.995 0 . . . . . . A 46 LYS HE3 . 36469 1 440 . 1 . 1 46 46 LYS CA C 13 54.534 0.053 . 1 . . . . A 46 LYS CA . 36469 1 441 . 1 . 1 46 46 LYS N N 15 114.391 0.121 . 1 . . . . A 46 LYS N . 36469 1 442 . 1 . 1 47 47 MET H H 1 7.818 0.004 . 1 . . . . A 47 MET H . 36469 1 443 . 1 . 1 47 47 MET HA H 1 4.678 0 . 1 . . . . A 47 MET HA . 36469 1 444 . 1 . 1 47 47 MET HB2 H 1 2.498 0 . . . . . . A 47 MET HB2 . 36469 1 445 . 1 . 1 47 47 MET HB3 H 1 2.498 0 . . . . . . A 47 MET HB3 . 36469 1 446 . 1 . 1 47 47 MET HG2 H 1 2.329 0 . . . . . . A 47 MET HG2 . 36469 1 447 . 1 . 1 47 47 MET HG3 H 1 2.329 0 . . . . . . A 47 MET HG3 . 36469 1 448 . 1 . 1 47 47 MET HE1 H 1 1.419 0 . 1 . . . . A 47 MET HE1 . 36469 1 449 . 1 . 1 47 47 MET HE2 H 1 1.419 0 . 1 . . . . A 47 MET HE2 . 36469 1 450 . 1 . 1 47 47 MET HE3 H 1 1.419 0 . 1 . . . . A 47 MET HE3 . 36469 1 451 . 1 . 1 47 47 MET CA C 13 52.029 0.025 . 1 . . . . A 47 MET CA . 36469 1 452 . 1 . 1 47 47 MET CB C 13 35.54 0.037 . 1 . . . . A 47 MET CB . 36469 1 453 . 1 . 1 47 47 MET N N 15 118.493 0.022 . 1 . . . . A 47 MET N . 36469 1 454 . 1 . 1 48 48 GLU H H 1 8.774 0.004 . 1 . . . . A 48 GLU H . 36469 1 455 . 1 . 1 48 48 GLU HA H 1 4.635 0 . 1 . . . . A 48 GLU HA . 36469 1 456 . 1 . 1 48 48 GLU HB2 H 1 2.046 0 . . . . . . A 48 GLU HB2 . 36469 1 457 . 1 . 1 48 48 GLU HB3 H 1 1.849 0 . . . . . . A 48 GLU HB3 . 36469 1 458 . 1 . 1 48 48 GLU HG2 H 1 2.296 0 . . . . . . A 48 GLU HG2 . 36469 1 459 . 1 . 1 48 48 GLU HG3 H 1 2.195 0 . . . . . . A 48 GLU HG3 . 36469 1 460 . 1 . 1 48 48 GLU CA C 13 52.148 0.011 . 1 . . . . A 48 GLU CA . 36469 1 461 . 1 . 1 48 48 GLU CB C 13 28.875 0.007 . 1 . . . . A 48 GLU CB . 36469 1 462 . 1 . 1 48 48 GLU N N 15 119.782 0.111 . 1 . . . . A 48 GLU N . 36469 1 463 . 1 . 1 49 49 GLY H H 1 8.917 0.002 . 1 . . . . A 49 GLY H . 36469 1 464 . 1 . 1 49 49 GLY CA C 13 43.678 0.009 . 1 . . . . A 49 GLY CA . 36469 1 465 . 1 . 1 49 49 GLY N N 15 109.113 0.115 . 1 . . . . A 49 GLY N . 36469 1 466 . 1 . 1 50 50 GLN H H 1 8.433 0.003 . 1 . . . . A 50 GLN H . 36469 1 467 . 1 . 1 50 50 GLN HA H 1 4.542 0 . 1 . . . . A 50 GLN HA . 36469 1 468 . 1 . 1 50 50 GLN HB2 H 1 2.034 0 . . . . . . A 50 GLN HB2 . 36469 1 469 . 1 . 1 50 50 GLN HB3 H 1 2.034 0 . . . . . . A 50 GLN HB3 . 36469 1 470 . 1 . 1 50 50 GLN HG2 H 1 2.396 0 . . . . . . A 50 GLN HG2 . 36469 1 471 . 1 . 1 50 50 GLN HG3 H 1 2.396 0 . . . . . . A 50 GLN HG3 . 36469 1 472 . 1 . 1 50 50 GLN CA C 13 51.944 0.008 . 1 . . . . A 50 GLN CA . 36469 1 473 . 1 . 1 50 50 GLN CB C 13 30.08 0.003 . 1 . . . . A 50 GLN CB . 36469 1 474 . 1 . 1 50 50 GLN N N 15 119.37 0.121 . 1 . . . . A 50 GLN N . 36469 1 475 . 1 . 1 51 51 CYS H H 1 9.123 0.002 . 1 . . . . A 51 CYS H . 36469 1 476 . 1 . 1 51 51 CYS HA H 1 5.482 0.005 . 1 . . . . A 51 CYS HA . 36469 1 477 . 1 . 1 51 51 CYS HB2 H 1 3.189 0 . . . . . . A 51 CYS HB2 . 36469 1 478 . 1 . 1 51 51 CYS HB3 H 1 2.88 0 . . . . . . A 51 CYS HB3 . 36469 1 479 . 1 . 1 51 51 CYS CA C 13 51.271 0.005 . 1 . . . . A 51 CYS CA . 36469 1 480 . 1 . 1 51 51 CYS CB C 13 33.407 0.014 . 1 . . . . A 51 CYS CB . 36469 1 481 . 1 . 1 51 51 CYS N N 15 120.995 0.014 . 1 . . . . A 51 CYS N . 36469 1 482 . 1 . 1 52 52 ASP H H 1 9.28 0.002 . 1 . . . . A 52 ASP H . 36469 1 483 . 1 . 1 52 52 ASP HA H 1 4.685 0 . 1 . . . . A 52 ASP HA . 36469 1 484 . 1 . 1 52 52 ASP HB2 H 1 2.703 0 . . . . . . A 52 ASP HB2 . 36469 1 485 . 1 . 1 52 52 ASP HB3 H 1 2.403 0 . . . . . . A 52 ASP HB3 . 36469 1 486 . 1 . 1 52 52 ASP CA C 13 50.898 0.181 . 1 . . . . A 52 ASP CA . 36469 1 487 . 1 . 1 52 52 ASP CB C 13 38.778 0.002 . 1 . . . . A 52 ASP CB . 36469 1 488 . 1 . 1 52 52 ASP N N 15 125.57 0.134 . 1 . . . . A 52 ASP N . 36469 1 489 . 1 . 1 53 53 LEU H H 1 8.973 0.002 . 1 . . . . A 53 LEU H . 36469 1 490 . 1 . 1 53 53 LEU HA H 1 3.482 0.008 . 1 . . . . A 53 LEU HA . 36469 1 491 . 1 . 1 53 53 LEU HB2 H 1 2.17 0 . . . . . . A 53 LEU HB2 . 36469 1 492 . 1 . 1 53 53 LEU HB3 H 1 2.17 0 . . . . . . A 53 LEU HB3 . 36469 1 493 . 1 . 1 53 53 LEU HG H 1 1.541 0 . 1 . . . . A 53 LEU HG . 36469 1 494 . 1 . 1 53 53 LEU HD11 H 1 0.94 0 . . . . . . A 53 LEU HD11 . 36469 1 495 . 1 . 1 53 53 LEU HD12 H 1 0.94 0 . . . . . . A 53 LEU HD12 . 36469 1 496 . 1 . 1 53 53 LEU HD13 H 1 0.94 0 . . . . . . A 53 LEU HD13 . 36469 1 497 . 1 . 1 53 53 LEU HD21 H 1 0.893 0 . . . . . . A 53 LEU HD21 . 36469 1 498 . 1 . 1 53 53 LEU HD22 H 1 0.893 0 . . . . . . A 53 LEU HD22 . 36469 1 499 . 1 . 1 53 53 LEU HD23 H 1 0.893 0 . . . . . . A 53 LEU HD23 . 36469 1 500 . 1 . 1 53 53 LEU CA C 13 54.508 0.009 . 1 . . . . A 53 LEU CA . 36469 1 501 . 1 . 1 53 53 LEU CB C 13 36.487 0.013 . 1 . . . . A 53 LEU CB . 36469 1 502 . 1 . 1 53 53 LEU N N 15 123.824 0.118 . 1 . . . . A 53 LEU N . 36469 1 503 . 1 . 1 54 54 LEU H H 1 7.44 0.002 . 1 . . . . A 54 LEU H . 36469 1 504 . 1 . 1 54 54 LEU HA H 1 4.023 0.003 . 1 . . . . A 54 LEU HA . 36469 1 505 . 1 . 1 54 54 LEU HB2 H 1 1.673 0 . . . . . . A 54 LEU HB2 . 36469 1 506 . 1 . 1 54 54 LEU HB3 H 1 1.673 0 . . . . . . A 54 LEU HB3 . 36469 1 507 . 1 . 1 54 54 LEU HG H 1 1.319 0 . 1 . . . . A 54 LEU HG . 36469 1 508 . 1 . 1 54 54 LEU HD11 H 1 0.873 0 . . . . . . A 54 LEU HD11 . 36469 1 509 . 1 . 1 54 54 LEU HD12 H 1 0.873 0 . . . . . . A 54 LEU HD12 . 36469 1 510 . 1 . 1 54 54 LEU HD13 H 1 0.873 0 . . . . . . A 54 LEU HD13 . 36469 1 511 . 1 . 1 54 54 LEU HD21 H 1 0.814 0 . . . . . . A 54 LEU HD21 . 36469 1 512 . 1 . 1 54 54 LEU HD22 H 1 0.814 0 . . . . . . A 54 LEU HD22 . 36469 1 513 . 1 . 1 54 54 LEU HD23 H 1 0.814 0 . . . . . . A 54 LEU HD23 . 36469 1 514 . 1 . 1 54 54 LEU CA C 13 53.647 0.003 . 1 . . . . A 54 LEU CA . 36469 1 515 . 1 . 1 54 54 LEU CB C 13 39.598 0.05 . 1 . . . . A 54 LEU CB . 36469 1 516 . 1 . 1 54 54 LEU N N 15 118.987 0.119 . 1 . . . . A 54 LEU N . 36469 1 517 . 1 . 1 55 55 ASP H H 1 7.84 0.002 . 1 . . . . A 55 ASP H . 36469 1 518 . 1 . 1 55 55 ASP HA H 1 4.586 0 . 1 . . . . A 55 ASP HA . 36469 1 519 . 1 . 1 55 55 ASP HB2 H 1 2.695 0 . . . . . . A 55 ASP HB2 . 36469 1 520 . 1 . 1 55 55 ASP HB3 H 1 2.495 0 . . . . . . A 55 ASP HB3 . 36469 1 521 . 1 . 1 55 55 ASP CA C 13 51.162 0.026 . 1 . . . . A 55 ASP CA . 36469 1 522 . 1 . 1 55 55 ASP CB C 13 39.835 0.033 . 1 . . . . A 55 ASP CB . 36469 1 523 . 1 . 1 55 55 ASP N N 15 116.854 0.129 . 1 . . . . A 55 ASP N . 36469 1 524 . 1 . 1 56 56 CYS H H 1 8.657 0.003 . 1 . . . . A 56 CYS H . 36469 1 525 . 1 . 1 56 56 CYS HA H 1 5.192 0.002 . 1 . . . . A 56 CYS HA . 36469 1 526 . 1 . 1 56 56 CYS HB2 H 1 3.057 0 . . . . . . A 56 CYS HB2 . 36469 1 527 . 1 . 1 56 56 CYS HB3 H 1 2.704 0 . . . . . . A 56 CYS HB3 . 36469 1 528 . 1 . 1 56 56 CYS CA C 13 52.367 0.147 . 1 . . . . A 56 CYS CA . 36469 1 529 . 1 . 1 56 56 CYS CB C 13 34.972 0.021 . 1 . . . . A 56 CYS CB . 36469 1 530 . 1 . 1 56 56 CYS N N 15 120.459 0.128 . 1 . . . . A 56 CYS N . 36469 1 531 . 1 . 1 57 57 VAL H H 1 9.075 0.003 . 1 . . . . A 57 VAL H . 36469 1 532 . 1 . 1 57 57 VAL HA H 1 4.283 0 . 1 . . . . A 57 VAL HA . 36469 1 533 . 1 . 1 57 57 VAL HB H 1 2.139 0 . 1 . . . . A 57 VAL HB . 36469 1 534 . 1 . 1 57 57 VAL HG11 H 1 0.978 0 . . . . . . A 57 VAL HG11 . 36469 1 535 . 1 . 1 57 57 VAL HG12 H 1 0.978 0 . . . . . . A 57 VAL HG12 . 36469 1 536 . 1 . 1 57 57 VAL HG13 H 1 0.978 0 . . . . . . A 57 VAL HG13 . 36469 1 537 . 1 . 1 57 57 VAL HG21 H 1 0.891 0 . . . . . . A 57 VAL HG21 . 36469 1 538 . 1 . 1 57 57 VAL HG22 H 1 0.891 0 . . . . . . A 57 VAL HG22 . 36469 1 539 . 1 . 1 57 57 VAL HG23 H 1 0.891 0 . . . . . . A 57 VAL HG23 . 36469 1 540 . 1 . 1 57 57 VAL CA C 13 59.126 0.002 . 1 . . . . A 57 VAL CA . 36469 1 541 . 1 . 1 57 57 VAL CB C 13 30.73 0.002 . 1 . . . . A 57 VAL CB . 36469 1 542 . 1 . 1 57 57 VAL N N 15 131.507 0.131 . 1 . . . . A 57 VAL N . 36469 1 543 . 1 . 1 58 58 CYS H H 1 8.784 0.005 . 1 . . . . A 58 CYS H . 36469 1 544 . 1 . 1 58 58 CYS HA H 1 6.002 0.002 . 1 . . . . A 58 CYS HA . 36469 1 545 . 1 . 1 58 58 CYS HB2 H 1 3.164 0 . . . . . . A 58 CYS HB2 . 36469 1 546 . 1 . 1 58 58 CYS HB3 H 1 2.705 0 . . . . . . A 58 CYS HB3 . 36469 1 547 . 1 . 1 58 58 CYS CB C 13 34.66 0.02 . 1 . . . . A 58 CYS CB . 36469 1 548 . 1 . 1 58 58 CYS N N 15 125.958 0.12 . 1 . . . . A 58 CYS N . 36469 1 549 . 1 . 1 59 59 SER H H 1 9.395 0.1 . 1 . . . . A 59 SER H . 36469 1 550 . 1 . 1 59 59 SER HA H 1 4.408 0 . 1 . . . . A 59 SER HA . 36469 1 551 . 1 . 1 59 59 SER HB2 H 1 3.839 0 . . . . . . A 59 SER HB2 . 36469 1 552 . 1 . 1 59 59 SER HB3 H 1 3.732 0 . . . . . . A 59 SER HB3 . 36469 1 553 . 1 . 1 59 59 SER CA C 13 57.407 0.13 . 1 . . . . A 59 SER CA . 36469 1 554 . 1 . 1 59 59 SER CB C 13 63.264 0 . 1 . . . . A 59 SER CB . 36469 1 555 . 1 . 1 59 59 SER N N 15 124.536 0.118 . 1 . . . . A 59 SER N . 36469 1 stop_ save_