data_17456 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17456 _Entry.Title ; 1H, 15N, 13C chemical shift assignment of the THAP domain 1-81 from the cell growth suppressor human THAP11 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-11 _Entry.Accession_date 2011-02-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jade Durand . . . 17456 2 Alain Milon . . . 17456 3 Virginie Gervais . . . 17456 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'IPBS-CNRS University of Toulouse' . 17456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 342 17456 '15N chemical shifts' 76 17456 '1H chemical shifts' 530 17456 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-05-14 2011-02-11 update BMRB 'update entry citation' 17456 1 . . 2012-09-24 2011-02-11 original author 'original release' 17456 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LAU 'BMRB Entry Tracking System' 17456 stop_ save_ ############### # Citations # ############### save_NMR_assignments_of_the_THAP_domain_from_human_THAP11 _Citation.Sf_category citations _Citation.Sf_framecode NMR_assignments_of_the_THAP_domain_from_human_THAP11 _Citation.Entry_ID 17456 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23306615 _Citation.Full_citation . _Citation.Title 'NMR studies of a new family of DNA binding proteins: the THAP proteins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 56 _Citation.Journal_issue 1 _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 3 _Citation.Page_last 15 _Citation.Year 2013 _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 Virginie Gervais . . . 17456 1 2 Sebastien Campagne . . . 17456 1 3 Jade Durand . . . 17456 1 4 Isabelle Muller . . . 17456 1 5 Alain Milon . . . 17456 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'human THAP11' 17456 1 'NMR structure' 17456 1 'THAP zinc finger' 17456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17456 _Assembly.ID 1 _Assembly.Name 'THAP domain of human THAP11' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9112 _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 'THAP domain of human THAP11' 1 $THAP_domain A . yes native no no . . . 17456 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 17456 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 coordination single . 1 'THAP domain of human THAP11' 1 CYS 7 7 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 7 CYS SG . . . . ZN 17456 1 2 coordination single . 1 'THAP domain of human THAP11' 1 CYS 12 12 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 12 CYS SG . . . . ZN 17456 1 3 coordination single . 1 'THAP domain of human THAP11' 1 CYS 62 62 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 62 CYS SG . . . . ZN 17456 1 4 coordination single . 1 'THAP domain of human THAP11' 1 HIS 65 65 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 65 HIS . . . . . ZN 17456 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 62 62 HG . 62 CYS HG 17456 1 . . 1 1 HIS 65 65 HE2 . 65 HIS HE2 17456 1 . . 1 1 CYS 7 7 HG . 7 CYS HG 17456 1 . . 1 1 CYS 12 12 HG . 12 CYS HG 17456 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding' 17456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_THAP_domain _Entity.Sf_category entity _Entity.Sf_framecode THAP_domain _Entity.Entry_ID 17456 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name THAP_domain _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 ; GSPGFTCCVPGCYNNSHRDK ALHFYTFPKDAELRRLWLKN VSRAGVSGCFSTFQPTTGHR LCSVHFQGGRKTYTVRVPTI F ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP Q96EK4 . "human THAP11" . . . . . . . . . . . . . . 17456 1 2 no PDB 2LAU . "Solution Structure Of The Thap-Zinc Finger Domain 1-81 From The Cell Growth Suppressor Human Thap11 Protein" . . . . . 100.00 81 100.00 100.00 4.24e-52 . . . . 17456 1 3 no DBJ BAA95063 . "unnamed protein product [Mus musculus]" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 4 no DBJ BAE38498 . "unnamed protein product [Mus musculus]" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 5 no DBJ BAE41810 . "unnamed protein product [Mus musculus]" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 6 no DBJ BAF82056 . "unnamed protein product [Homo sapiens]" . . . . . 97.53 314 100.00 100.00 2.84e-55 . . . . 17456 1 7 no GB AAH12182 . "THAP domain containing 11 [Homo sapiens]" . . . . . 97.53 313 100.00 100.00 3.02e-55 . . . . 17456 1 8 no GB AAI38967 . "THAP domain containing 11 [Mus musculus]" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 9 no GB AAI38988 . "THAP domain containing 11 [Mus musculus]" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 10 no GB AAI42470 . "THAP11 protein [Bos taurus]" . . . . . 97.53 303 100.00 100.00 1.40e-54 . . . . 17456 1 11 no GB ABM83526 . "THAP domain containing 11 [synthetic construct]" . . . . . 97.53 313 100.00 100.00 3.02e-55 . . . . 17456 1 12 no REF NP_001098464 . "THAP domain-containing protein 11 [Bos taurus]" . . . . . 97.53 303 100.00 100.00 1.40e-54 . . . . 17456 1 13 no REF NP_001100892 . "THAP domain-containing protein 11 [Rattus norvegicus]" . . . . . 97.53 308 100.00 100.00 2.77e-55 . . . . 17456 1 14 no REF NP_001233111 . "THAP domain-containing protein 11 [Sus scrofa]" . . . . . 97.53 309 100.00 100.00 4.26e-54 . . . . 17456 1 15 no REF NP_065190 . "THAP domain-containing protein 11 [Homo sapiens]" . . . . . 97.53 314 100.00 100.00 2.84e-55 . . . . 17456 1 16 no REF NP_067488 . "THAP domain-containing protein 11 [Mus musculus]" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 17 no SP A5PKF5 . "RecName: Full=THAP domain-containing protein 11 [Bos taurus]" . . . . . 97.53 303 100.00 100.00 1.40e-54 . . . . 17456 1 18 no SP Q96EK4 . "RecName: Full=THAP domain-containing protein 11" . . . . . 97.53 314 100.00 100.00 2.84e-55 . . . . 17456 1 19 no SP Q9JJD0 . "RecName: Full=THAP domain-containing protein 11; AltName: Full=Ronin" . . . . . 97.53 305 100.00 100.00 3.77e-55 . . . . 17456 1 20 no TPG DAA20120 . "TPA: THAP domain containing 11 [Bos taurus]" . . . . . 97.53 303 100.00 100.00 1.40e-54 . . . . 17456 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell growth suppressor' 17456 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 1 GLY . 17456 1 2 2 SER . 17456 1 3 3 PRO . 17456 1 4 4 GLY . 17456 1 5 5 PHE . 17456 1 6 6 THR . 17456 1 7 7 CYS . 17456 1 8 8 CYS . 17456 1 9 9 VAL . 17456 1 10 10 PRO . 17456 1 11 11 GLY . 17456 1 12 12 CYS . 17456 1 13 13 TYR . 17456 1 14 14 ASN . 17456 1 15 15 ASN . 17456 1 16 16 SER . 17456 1 17 17 HIS . 17456 1 18 18 ARG . 17456 1 19 19 ASP . 17456 1 20 20 LYS . 17456 1 21 21 ALA . 17456 1 22 22 LEU . 17456 1 23 23 HIS . 17456 1 24 24 PHE . 17456 1 25 25 TYR . 17456 1 26 26 THR . 17456 1 27 27 PHE . 17456 1 28 28 PRO . 17456 1 29 29 LYS . 17456 1 30 30 ASP . 17456 1 31 31 ALA . 17456 1 32 32 GLU . 17456 1 33 33 LEU . 17456 1 34 34 ARG . 17456 1 35 35 ARG . 17456 1 36 36 LEU . 17456 1 37 37 TRP . 17456 1 38 38 LEU . 17456 1 39 39 LYS . 17456 1 40 40 ASN . 17456 1 41 41 VAL . 17456 1 42 42 SER . 17456 1 43 43 ARG . 17456 1 44 44 ALA . 17456 1 45 45 GLY . 17456 1 46 46 VAL . 17456 1 47 47 SER . 17456 1 48 48 GLY . 17456 1 49 49 CYS . 17456 1 50 50 PHE . 17456 1 51 51 SER . 17456 1 52 52 THR . 17456 1 53 53 PHE . 17456 1 54 54 GLN . 17456 1 55 55 PRO . 17456 1 56 56 THR . 17456 1 57 57 THR . 17456 1 58 58 GLY . 17456 1 59 59 HIS . 17456 1 60 60 ARG . 17456 1 61 61 LEU . 17456 1 62 62 CYS . 17456 1 63 63 SER . 17456 1 64 64 VAL . 17456 1 65 65 HIS . 17456 1 66 66 PHE . 17456 1 67 67 GLN . 17456 1 68 68 GLY . 17456 1 69 69 GLY . 17456 1 70 70 ARG . 17456 1 71 71 LYS . 17456 1 72 72 THR . 17456 1 73 73 TYR . 17456 1 74 74 THR . 17456 1 75 75 VAL . 17456 1 76 76 ARG . 17456 1 77 77 VAL . 17456 1 78 78 PRO . 17456 1 79 79 THR . 17456 1 80 80 ILE . 17456 1 81 81 PHE . 17456 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 . GLY 1 1 17456 1 . SER 2 2 17456 1 . PRO 3 3 17456 1 . GLY 4 4 17456 1 . PHE 5 5 17456 1 . THR 6 6 17456 1 . CYS 7 7 17456 1 . CYS 8 8 17456 1 . VAL 9 9 17456 1 . PRO 10 10 17456 1 . GLY 11 11 17456 1 . CYS 12 12 17456 1 . TYR 13 13 17456 1 . ASN 14 14 17456 1 . ASN 15 15 17456 1 . SER 16 16 17456 1 . HIS 17 17 17456 1 . ARG 18 18 17456 1 . ASP 19 19 17456 1 . LYS 20 20 17456 1 . ALA 21 21 17456 1 . LEU 22 22 17456 1 . HIS 23 23 17456 1 . PHE 24 24 17456 1 . TYR 25 25 17456 1 . THR 26 26 17456 1 . PHE 27 27 17456 1 . PRO 28 28 17456 1 . LYS 29 29 17456 1 . ASP 30 30 17456 1 . ALA 31 31 17456 1 . GLU 32 32 17456 1 . LEU 33 33 17456 1 . ARG 34 34 17456 1 . ARG 35 35 17456 1 . LEU 36 36 17456 1 . TRP 37 37 17456 1 . LEU 38 38 17456 1 . LYS 39 39 17456 1 . ASN 40 40 17456 1 . VAL 41 41 17456 1 . SER 42 42 17456 1 . ARG 43 43 17456 1 . ALA 44 44 17456 1 . GLY 45 45 17456 1 . VAL 46 46 17456 1 . SER 47 47 17456 1 . GLY 48 48 17456 1 . CYS 49 49 17456 1 . PHE 50 50 17456 1 . SER 51 51 17456 1 . THR 52 52 17456 1 . PHE 53 53 17456 1 . GLN 54 54 17456 1 . PRO 55 55 17456 1 . THR 56 56 17456 1 . THR 57 57 17456 1 . GLY 58 58 17456 1 . HIS 59 59 17456 1 . ARG 60 60 17456 1 . LEU 61 61 17456 1 . CYS 62 62 17456 1 . SER 63 63 17456 1 . VAL 64 64 17456 1 . HIS 65 65 17456 1 . PHE 66 66 17456 1 . GLN 67 67 17456 1 . GLY 68 68 17456 1 . GLY 69 69 17456 1 . ARG 70 70 17456 1 . LYS 71 71 17456 1 . THR 72 72 17456 1 . TYR 73 73 17456 1 . THR 74 74 17456 1 . VAL 75 75 17456 1 . ARG 76 76 17456 1 . VAL 77 77 17456 1 . PRO 78 78 17456 1 . THR 79 79 17456 1 . ILE 80 80 17456 1 . PHE 81 81 17456 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17456 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . ZN . 17456 2 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 17456 _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 $THAP_domain . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17456 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 17456 _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 $THAP_domain . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pGEX-4T2 . . . . . . 17456 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17456 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 11 13:48:20 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 17456 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17456 ZN [Zn++] SMILES CACTVS 3.341 17456 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17456 ZN [Zn+2] SMILES ACDLabs 10.04 17456 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17456 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17456 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 17456 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17456 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17456 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17456 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'THAP domain' '[U-99% 13C; U-99% 15N]' . . 1 $THAP_domain . . 0,5 . . mM . . . . 17456 1 2 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 17456 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 17456 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 17456 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17456 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'THAP domain' 'natural abundance' . . 1 $THAP_domain . . 0,7 . . mM . . . . 17456 2 2 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 17456 2 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 17456 2 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 17456 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17456 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'THAP domain' '[U-99% 15N]' . . 1 $THAP_domain . . 0,7 . . mM . . . . 17456 3 2 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 17456 3 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 17456 3 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 17456 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 17456 _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 'ionic strength' 30 . mM 17456 1 pH 6.8 . pH 17456 1 pressure 1 . atm 17456 1 temperature 293 . K 17456 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17456 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17456 1 'Keller and Wuthrich' . . 17456 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17456 1 'data analysis' 17456 1 'peak picking' 17456 1 processing 17456 1 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 17456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17456 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17456 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17456 _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 . 700 . . . 17456 1 2 spectrometer_2 Bruker Avance . 950 . . . 17456 1 3 spectrometer_3 Bruker Avance . 600 . . . 17456 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 17456 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 9 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 12 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 13 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 14 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 16 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 17 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 18 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 19 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 20 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 1 21 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17456 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 17456 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17456 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17456 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17456 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 17456 _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 1 '2D 1H-15N HSQC' . . . 17456 1 2 '2D 1H-13C HSQC aliphatic' . . . 17456 1 3 '2D 1H-13C HSQC aromatic' . . . 17456 1 4 '2D 1H-1H TOCSY' . . . 17456 1 6 '2D 1H-1H NOESY' . . . 17456 1 7 '3D CBCA(CO)NH' . . . 17456 1 8 '3D HNCO' . . . 17456 1 9 '3D HNCA' . . . 17456 1 10 '3D HNCACB' . . . 17456 1 11 '3D HBHA(CO)NH' . . . 17456 1 12 '3D HN(CO)CA' . . . 17456 1 13 '3D HNHA' . . . 17456 1 14 '3D HCCH-TOCSY' . . . 17456 1 15 '3D 1H-15N NOESY' . . . 17456 1 16 '3D 1H-15N TOCSY' . . . 17456 1 17 '3D 1H-13C NOESY aliphatic' . . . 17456 1 18 '3D 1H-13C NOESY aromatic' . . . 17456 1 19 '3D H(CCO)NH' . . . 17456 1 20 '3D C(CO)NH' . . . 17456 1 21 '3D HNHB' . . . 17456 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 3 3 PRO HA H 1 4.296 0.020 . 1 . . . . 3 PRO HA . 17456 1 2 . 1 1 3 3 PRO HB2 H 1 2.086 0.020 . 2 . . . . 3 PRO HB2 . 17456 1 3 . 1 1 3 3 PRO HB3 H 1 1.652 0.020 . 2 . . . . 3 PRO HB3 . 17456 1 4 . 1 1 3 3 PRO HG2 H 1 1.866 0.020 . 2 . . . . 3 PRO HG2 . 17456 1 5 . 1 1 3 3 PRO HG3 H 1 1.800 0.020 . 2 . . . . 3 PRO HG3 . 17456 1 6 . 1 1 3 3 PRO HD2 H 1 3.706 0.020 . 2 . . . . 3 PRO HD2 . 17456 1 7 . 1 1 3 3 PRO HD3 H 1 3.574 0.020 . 2 . . . . 3 PRO HD3 . 17456 1 8 . 1 1 3 3 PRO C C 13 171.755 0.3 . 1 . . . . 3 PRO C . 17456 1 9 . 1 1 3 3 PRO CA C 13 58.255 0.3 . 1 . . . . 3 PRO CA . 17456 1 10 . 1 1 3 3 PRO CB C 13 27.018 0.3 . 1 . . . . 3 PRO CB . 17456 1 11 . 1 1 3 3 PRO CG C 13 22.113 0.3 . 1 . . . . 3 PRO CG . 17456 1 12 . 1 1 3 3 PRO CD C 13 45.685 0.3 . 1 . . . . 3 PRO CD . 17456 1 13 . 1 1 4 4 GLY H H 1 7.870 0.020 . 1 . . . . 4 GLY H . 17456 1 14 . 1 1 4 4 GLY HA2 H 1 3.349 0.020 . 2 . . . . 4 GLY HA2 . 17456 1 15 . 1 1 4 4 GLY HA3 H 1 3.219 0.020 . 2 . . . . 4 GLY HA3 . 17456 1 16 . 1 1 4 4 GLY C C 13 167.958 0.3 . 1 . . . . 4 GLY C . 17456 1 17 . 1 1 4 4 GLY CA C 13 39.345 0.3 . 1 . . . . 4 GLY CA . 17456 1 18 . 1 1 4 4 GLY N N 15 103.564 0.3 . 1 . . . . 4 GLY N . 17456 1 19 . 1 1 5 5 PHE H H 1 8.096 0.020 . 1 . . . . 5 PHE H . 17456 1 20 . 1 1 5 5 PHE HA H 1 4.868 0.020 . 1 . . . . 5 PHE HA . 17456 1 21 . 1 1 5 5 PHE HB2 H 1 2.653 0.020 . 1 . . . . 5 PHE HB2 . 17456 1 22 . 1 1 5 5 PHE HB3 H 1 1.728 0.020 . 1 . . . . 5 PHE HB3 . 17456 1 23 . 1 1 5 5 PHE HD1 H 1 7.045 0.020 . 3 . . . . 5 PHE HD1 . 17456 1 24 . 1 1 5 5 PHE HD2 H 1 7.045 0.020 . 3 . . . . 5 PHE HD2 . 17456 1 25 . 1 1 5 5 PHE HE1 H 1 7.287 0.020 . 3 . . . . 5 PHE HE1 . 17456 1 26 . 1 1 5 5 PHE HE2 H 1 7.287 0.020 . 3 . . . . 5 PHE HE2 . 17456 1 27 . 1 1 5 5 PHE HZ H 1 7.147 0.020 . 1 . . . . 5 PHE HZ . 17456 1 28 . 1 1 5 5 PHE CA C 13 50.469 0.3 . 1 . . . . 5 PHE CA . 17456 1 29 . 1 1 5 5 PHE CB C 13 36.478 0.3 . 1 . . . . 5 PHE CB . 17456 1 30 . 1 1 5 5 PHE CD1 C 13 126.580 0.3 . 3 . . . . 5 PHE CD1 . 17456 1 31 . 1 1 5 5 PHE CD2 C 13 126.580 0.3 . 3 . . . . 5 PHE CD2 . 17456 1 32 . 1 1 5 5 PHE CE1 C 13 126.876 0.3 . 3 . . . . 5 PHE CE1 . 17456 1 33 . 1 1 5 5 PHE CE2 C 13 126.876 0.3 . 3 . . . . 5 PHE CE2 . 17456 1 34 . 1 1 5 5 PHE CZ C 13 124.256 0.3 . 1 . . . . 5 PHE CZ . 17456 1 35 . 1 1 5 5 PHE N N 15 115.076 0.3 . 1 . . . . 5 PHE N . 17456 1 36 . 1 1 6 6 THR H H 1 8.640 0.020 . 1 . . . . 6 THR H . 17456 1 37 . 1 1 6 6 THR HA H 1 4.818 0.020 . 1 . . . . 6 THR HA . 17456 1 38 . 1 1 6 6 THR HB H 1 4.134 0.020 . 1 . . . . 6 THR HB . 17456 1 39 . 1 1 6 6 THR HG21 H 1 1.327 0.020 . 1 . . . . 6 THR QG2 . 17456 1 40 . 1 1 6 6 THR HG22 H 1 1.327 0.020 . 1 . . . . 6 THR QG2 . 17456 1 41 . 1 1 6 6 THR HG23 H 1 1.327 0.020 . 1 . . . . 6 THR QG2 . 17456 1 42 . 1 1 6 6 THR CA C 13 55.957 0.3 . 1 . . . . 6 THR CA . 17456 1 43 . 1 1 6 6 THR CB C 13 65.891 0.3 . 1 . . . . 6 THR CB . 17456 1 44 . 1 1 6 6 THR CG2 C 13 16.260 0.3 . 1 . . . . 6 THR CG2 . 17456 1 45 . 1 1 6 6 THR N N 15 112.643 0.3 . 1 . . . . 6 THR N . 17456 1 46 . 1 1 7 7 CYS H H 1 9.060 0.020 . 1 . . . . 7 CYS H . 17456 1 47 . 1 1 7 7 CYS HA H 1 4.604 0.020 . 1 . . . . 7 CYS HA . 17456 1 48 . 1 1 7 7 CYS HB2 H 1 3.188 0.020 . 1 . . . . 7 CYS HB2 . 17456 1 49 . 1 1 7 7 CYS HB3 H 1 2.932 0.020 . 1 . . . . 7 CYS HB3 . 17456 1 50 . 1 1 7 7 CYS CA C 13 56.099 0.3 . 1 . . . . 7 CYS CA . 17456 1 51 . 1 1 7 7 CYS CB C 13 25.726 0.3 . 1 . . . . 7 CYS CB . 17456 1 52 . 1 1 8 8 CYS H H 1 8.992 0.020 . 1 . . . . 8 CYS H . 17456 1 53 . 1 1 8 8 CYS HA H 1 4.850 0.020 . 1 . . . . 8 CYS HA . 17456 1 54 . 1 1 8 8 CYS HB2 H 1 3.502 0.020 . 1 . . . . 8 CYS HB2 . 17456 1 55 . 1 1 8 8 CYS HB3 H 1 3.179 0.020 . 1 . . . . 8 CYS HB3 . 17456 1 56 . 1 1 8 8 CYS C C 13 169.640 0.3 . 1 . . . . 8 CYS C . 17456 1 57 . 1 1 8 8 CYS CA C 13 53.178 0.3 . 1 . . . . 8 CYS CA . 17456 1 58 . 1 1 8 8 CYS CB C 13 23.953 0.3 . 1 . . . . 8 CYS CB . 17456 1 59 . 1 1 9 9 VAL H H 1 8.979 0.020 . 1 . . . . 9 VAL H . 17456 1 60 . 1 1 9 9 VAL HA H 1 3.675 0.020 . 1 . . . . 9 VAL HA . 17456 1 61 . 1 1 9 9 VAL HB H 1 2.331 0.020 . 1 . . . . 9 VAL HB . 17456 1 62 . 1 1 9 9 VAL HG11 H 1 0.589 0.020 . 1 . . . . 9 VAL QG1 . 17456 1 63 . 1 1 9 9 VAL HG12 H 1 0.589 0.020 . 1 . . . . 9 VAL QG1 . 17456 1 64 . 1 1 9 9 VAL HG13 H 1 0.589 0.020 . 1 . . . . 9 VAL QG1 . 17456 1 65 . 1 1 9 9 VAL HG21 H 1 0.802 0.020 . 1 . . . . 9 VAL QG2 . 17456 1 66 . 1 1 9 9 VAL HG22 H 1 0.802 0.020 . 1 . . . . 9 VAL QG2 . 17456 1 67 . 1 1 9 9 VAL HG23 H 1 0.802 0.020 . 1 . . . . 9 VAL QG2 . 17456 1 68 . 1 1 9 9 VAL CA C 13 57.360 0.3 . 1 . . . . 9 VAL CA . 17456 1 69 . 1 1 9 9 VAL CB C 13 26.932 0.3 . 1 . . . . 9 VAL CB . 17456 1 70 . 1 1 9 9 VAL CG1 C 13 19.749 0.3 . 1 . . . . 9 VAL CG1 . 17456 1 71 . 1 1 9 9 VAL CG2 C 13 15.781 0.3 . 1 . . . . 9 VAL CG2 . 17456 1 72 . 1 1 9 9 VAL N N 15 125.631 0.3 . 1 . . . . 9 VAL N . 17456 1 73 . 1 1 10 10 PRO HA H 1 4.141 0.020 . 1 . . . . 10 PRO HA . 17456 1 74 . 1 1 10 10 PRO HB2 H 1 2.132 0.020 . 1 . . . . 10 PRO HB2 . 17456 1 75 . 1 1 10 10 PRO HB3 H 1 1.691 0.020 . 1 . . . . 10 PRO HB3 . 17456 1 76 . 1 1 10 10 PRO HG2 H 1 1.881 0.020 . 2 . . . . 10 PRO HG2 . 17456 1 77 . 1 1 10 10 PRO HG3 H 1 1.783 0.020 . 2 . . . . 10 PRO HG3 . 17456 1 78 . 1 1 10 10 PRO HD2 H 1 3.810 0.020 . 2 . . . . 10 PRO HD2 . 17456 1 79 . 1 1 10 10 PRO HD3 H 1 3.203 0.020 . 2 . . . . 10 PRO HD3 . 17456 1 80 . 1 1 10 10 PRO CA C 13 59.074 0.3 . 1 . . . . 10 PRO CA . 17456 1 81 . 1 1 10 10 PRO CB C 13 26.608 0.3 . 1 . . . . 10 PRO CB . 17456 1 82 . 1 1 10 10 PRO CG C 13 22.464 0.3 . 1 . . . . 10 PRO CG . 17456 1 83 . 1 1 10 10 PRO CD C 13 46.181 0.3 . 1 . . . . 10 PRO CD . 17456 1 84 . 1 1 11 11 GLY H H 1 8.536 0.020 . 1 . . . . 11 GLY H . 17456 1 85 . 1 1 11 11 GLY HA2 H 1 4.120 0.020 . 2 . . . . 11 GLY HA2 . 17456 1 86 . 1 1 11 11 GLY HA3 H 1 3.428 0.020 . 2 . . . . 11 GLY HA3 . 17456 1 87 . 1 1 11 11 GLY C C 13 170.116 0.3 . 1 . . . . 11 GLY C . 17456 1 88 . 1 1 11 11 GLY CA C 13 40.181 0.3 . 1 . . . . 11 GLY CA . 17456 1 89 . 1 1 11 11 GLY N N 15 106.531 0.3 . 1 . . . . 11 GLY N . 17456 1 90 . 1 1 12 12 CYS H H 1 8.389 0.020 . 1 . . . . 12 CYS H . 17456 1 91 . 1 1 12 12 CYS HA H 1 4.534 0.020 . 1 . . . . 12 CYS HA . 17456 1 92 . 1 1 12 12 CYS HB2 H 1 2.987 0.020 . 2 . . . . 12 CYS HB2 . 17456 1 93 . 1 1 12 12 CYS HB3 H 1 2.949 0.020 . 2 . . . . 12 CYS HB3 . 17456 1 94 . 1 1 12 12 CYS CA C 13 52.311 0.3 . 1 . . . . 12 CYS CA . 17456 1 95 . 1 1 12 12 CYS CB C 13 29.794 0.3 . 1 . . . . 12 CYS CB . 17456 1 96 . 1 1 12 12 CYS N N 15 117.673 0.3 . 1 . . . . 12 CYS N . 17456 1 97 . 1 1 13 13 TYR H H 1 8.600 0.020 . 1 . . . . 13 TYR H . 17456 1 98 . 1 1 13 13 TYR HA H 1 4.209 0.020 . 1 . . . . 13 TYR HA . 17456 1 99 . 1 1 13 13 TYR HB2 H 1 1.596 0.020 . 1 . . . . 13 TYR HB2 . 17456 1 100 . 1 1 13 13 TYR HB3 H 1 1.442 0.020 . 1 . . . . 13 TYR HB3 . 17456 1 101 . 1 1 13 13 TYR CA C 13 51.393 0.3 . 1 . . . . 13 TYR CA . 17456 1 102 . 1 1 13 13 TYR CB C 13 38.140 0.3 . 1 . . . . 13 TYR CB . 17456 1 103 . 1 1 13 13 TYR N N 15 126.755 0.3 . 1 . . . . 13 TYR N . 17456 1 104 . 1 1 14 14 ASN H H 1 8.569 0.020 . 1 . . . . 14 ASN H . 17456 1 105 . 1 1 14 14 ASN HA H 1 5.012 0.020 . 1 . . . . 14 ASN HA . 17456 1 106 . 1 1 14 14 ASN HB2 H 1 2.621 0.020 . 1 . . . . 14 ASN HB2 . 17456 1 107 . 1 1 14 14 ASN HB3 H 1 3.239 0.020 . 1 . . . . 14 ASN HB3 . 17456 1 108 . 1 1 14 14 ASN HD21 H 1 8.318 0.020 . 1 . . . . 14 ASN HD21 . 17456 1 109 . 1 1 14 14 ASN HD22 H 1 6.946 0.020 . 1 . . . . 14 ASN HD22 . 17456 1 110 . 1 1 14 14 ASN C C 13 170.449 0.3 . 1 . . . . 14 ASN C . 17456 1 111 . 1 1 14 14 ASN CA C 13 49.288 0.3 . 1 . . . . 14 ASN CA . 17456 1 112 . 1 1 14 14 ASN CB C 13 32.887 0.3 . 1 . . . . 14 ASN CB . 17456 1 113 . 1 1 14 14 ASN N N 15 119.707 0.3 . 1 . . . . 14 ASN N . 17456 1 114 . 1 1 14 14 ASN ND2 N 15 114.592 0.3 . 1 . . . . 14 ASN ND2 . 17456 1 115 . 1 1 15 15 ASN H H 1 9.678 0.020 . 1 . . . . 15 ASN H . 17456 1 116 . 1 1 15 15 ASN HA H 1 5.530 0.020 . 1 . . . . 15 ASN HA . 17456 1 117 . 1 1 15 15 ASN HB2 H 1 2.725 0.020 . 1 . . . . 15 ASN HB2 . 17456 1 118 . 1 1 15 15 ASN HB3 H 1 2.960 0.020 . 1 . . . . 15 ASN HB3 . 17456 1 119 . 1 1 15 15 ASN HD21 H 1 7.556 0.020 . 1 . . . . 15 ASN HD21 . 17456 1 120 . 1 1 15 15 ASN HD22 H 1 7.029 0.020 . 1 . . . . 15 ASN HD22 . 17456 1 121 . 1 1 15 15 ASN C C 13 170.150 0.3 . 1 . . . . 15 ASN C . 17456 1 122 . 1 1 15 15 ASN CA C 13 48.018 0.3 . 1 . . . . 15 ASN CA . 17456 1 123 . 1 1 15 15 ASN CB C 13 38.462 0.3 . 1 . . . . 15 ASN CB . 17456 1 124 . 1 1 15 15 ASN N N 15 115.089 0.3 . 1 . . . . 15 ASN N . 17456 1 125 . 1 1 15 15 ASN ND2 N 15 111.830 0.3 . 1 . . . . 15 ASN ND2 . 17456 1 126 . 1 1 16 16 SER H H 1 8.590 0.020 . 1 . . . . 16 SER H . 17456 1 127 . 1 1 16 16 SER HA H 1 3.903 0.020 . 1 . . . . 16 SER HA . 17456 1 128 . 1 1 16 16 SER HB2 H 1 2.928 0.020 . 1 . . . . 16 SER HB2 . 17456 1 129 . 1 1 16 16 SER HB3 H 1 2.947 0.020 . 1 . . . . 16 SER HB3 . 17456 1 130 . 1 1 16 16 SER C C 13 169.950 0.3 . 1 . . . . 16 SER C . 17456 1 131 . 1 1 16 16 SER CA C 13 55.927 0.3 . 1 . . . . 16 SER CA . 17456 1 132 . 1 1 16 16 SER CB C 13 57.851 0.3 . 1 . . . . 16 SER CB . 17456 1 133 . 1 1 16 16 SER N N 15 114.015 0.3 . 1 . . . . 16 SER N . 17456 1 134 . 1 1 17 17 HIS H H 1 8.063 0.020 . 1 . . . . 17 HIS H . 17456 1 135 . 1 1 17 17 HIS HA H 1 4.469 0.020 . 1 . . . . 17 HIS HA . 17456 1 136 . 1 1 17 17 HIS HB2 H 1 3.072 0.020 . 1 . . . . 17 HIS HB2 . 17456 1 137 . 1 1 17 17 HIS HB3 H 1 2.990 0.020 . 1 . . . . 17 HIS HB3 . 17456 1 138 . 1 1 17 17 HIS HD2 H 1 6.829 0.020 . 1 . . . . 17 HIS HD2 . 17456 1 139 . 1 1 17 17 HIS HE1 H 1 7.655 0.020 . 1 . . . . 17 HIS HE1 . 17456 1 140 . 1 1 17 17 HIS C C 13 171.412 0.3 . 1 . . . . 17 HIS C . 17456 1 141 . 1 1 17 17 HIS CA C 13 53.275 0.3 . 1 . . . . 17 HIS CA . 17456 1 142 . 1 1 17 17 HIS CB C 13 25.804 0.3 . 1 . . . . 17 HIS CB . 17456 1 143 . 1 1 17 17 HIS CD2 C 13 113.970 0.3 . 1 . . . . 17 HIS CD2 . 17456 1 144 . 1 1 17 17 HIS CE1 C 13 133.855 0.3 . 1 . . . . 17 HIS CE1 . 17456 1 145 . 1 1 17 17 HIS N N 15 117.910 0.3 . 1 . . . . 17 HIS N . 17456 1 146 . 1 1 18 18 ARG H H 1 7.985 0.020 . 1 . . . . 18 ARG H . 17456 1 147 . 1 1 18 18 ARG HA H 1 4.141 0.020 . 1 . . . . 18 ARG HA . 17456 1 148 . 1 1 18 18 ARG HB2 H 1 1.904 0.020 . 2 . . . . 18 ARG HB2 . 17456 1 149 . 1 1 18 18 ARG HB3 H 1 1.877 0.020 . 2 . . . . 18 ARG HB3 . 17456 1 150 . 1 1 18 18 ARG HG2 H 1 1.572 0.020 . 2 . . . . 18 ARG HG2 . 17456 1 151 . 1 1 18 18 ARG HG3 H 1 1.516 0.020 . 2 . . . . 18 ARG HG3 . 17456 1 152 . 1 1 18 18 ARG HD2 H 1 3.343 0.020 . 2 . . . . 18 ARG HD2 . 17456 1 153 . 1 1 18 18 ARG HD3 H 1 3.315 0.020 . 2 . . . . 18 ARG HD3 . 17456 1 154 . 1 1 18 18 ARG C C 13 172.021 0.3 . 1 . . . . 18 ARG C . 17456 1 155 . 1 1 18 18 ARG CA C 13 52.834 0.3 . 1 . . . . 18 ARG CA . 17456 1 156 . 1 1 18 18 ARG CB C 13 27.660 0.3 . 1 . . . . 18 ARG CB . 17456 1 157 . 1 1 18 18 ARG CG C 13 22.563 0.3 . 1 . . . . 18 ARG CG . 17456 1 158 . 1 1 18 18 ARG CD C 13 38.692 0.3 . 1 . . . . 18 ARG CD . 17456 1 159 . 1 1 18 18 ARG N N 15 114.946 0.3 . 1 . . . . 18 ARG N . 17456 1 160 . 1 1 19 19 ASP H H 1 8.542 0.020 . 1 . . . . 19 ASP H . 17456 1 161 . 1 1 19 19 ASP HA H 1 4.969 0.020 . 1 . . . . 19 ASP HA . 17456 1 162 . 1 1 19 19 ASP HB2 H 1 2.518 0.020 . 1 . . . . 19 ASP HB2 . 17456 1 163 . 1 1 19 19 ASP HB3 H 1 2.953 0.020 . 1 . . . . 19 ASP HB3 . 17456 1 164 . 1 1 19 19 ASP C C 13 171.351 0.3 . 1 . . . . 19 ASP C . 17456 1 165 . 1 1 19 19 ASP CA C 13 48.420 0.3 . 1 . . . . 19 ASP CA . 17456 1 166 . 1 1 19 19 ASP CB C 13 36.012 0.3 . 1 . . . . 19 ASP CB . 17456 1 167 . 1 1 19 19 ASP N N 15 116.589 0.3 . 1 . . . . 19 ASP N . 17456 1 168 . 1 1 20 20 LYS H H 1 7.647 0.020 . 1 . . . . 20 LYS H . 17456 1 169 . 1 1 20 20 LYS HA H 1 4.092 0.020 . 1 . . . . 20 LYS HA . 17456 1 170 . 1 1 20 20 LYS HB2 H 1 1.888 0.020 . 1 . . . . 20 LYS HB2 . 17456 1 171 . 1 1 20 20 LYS HB3 H 1 1.779 0.020 . 1 . . . . 20 LYS HB3 . 17456 1 172 . 1 1 20 20 LYS HG2 H 1 1.476 0.020 . 2 . . . . 20 LYS HG2 . 17456 1 173 . 1 1 20 20 LYS HG3 H 1 1.424 0.020 . 2 . . . . 20 LYS HG3 . 17456 1 174 . 1 1 20 20 LYS HD2 H 1 1.706 0.020 . 2 . . . . 20 LYS HD2 . 17456 1 175 . 1 1 20 20 LYS HD3 H 1 1.655 0.020 . 2 . . . . 20 LYS HD3 . 17456 1 176 . 1 1 20 20 LYS HE2 H 1 2.963 0.020 . 2 . . . . 20 LYS HE2 . 17456 1 177 . 1 1 20 20 LYS HE3 H 1 3.031 0.020 . 2 . . . . 20 LYS HE3 . 17456 1 178 . 1 1 20 20 LYS C C 13 172.287 0.3 . 1 . . . . 20 LYS C . 17456 1 179 . 1 1 20 20 LYS CA C 13 54.257 0.3 . 1 . . . . 20 LYS CA . 17456 1 180 . 1 1 20 20 LYS CB C 13 27.688 0.3 . 1 . . . . 20 LYS CB . 17456 1 181 . 1 1 20 20 LYS CG C 13 20.007 0.3 . 1 . . . . 20 LYS CG . 17456 1 182 . 1 1 20 20 LYS CD C 13 23.991 0.3 . 1 . . . . 20 LYS CD . 17456 1 183 . 1 1 20 20 LYS CE C 13 37.151 0.3 . 1 . . . . 20 LYS CE . 17456 1 184 . 1 1 20 20 LYS N N 15 115.022 0.3 . 1 . . . . 20 LYS N . 17456 1 185 . 1 1 21 21 ALA H H 1 8.464 0.020 . 1 . . . . 21 ALA H . 17456 1 186 . 1 1 21 21 ALA HA H 1 4.348 0.020 . 1 . . . . 21 ALA HA . 17456 1 187 . 1 1 21 21 ALA HB1 H 1 1.343 0.020 . 1 . . . . 21 ALA QB . 17456 1 188 . 1 1 21 21 ALA HB2 H 1 1.343 0.020 . 1 . . . . 21 ALA QB . 17456 1 189 . 1 1 21 21 ALA HB3 H 1 1.343 0.020 . 1 . . . . 21 ALA QB . 17456 1 190 . 1 1 21 21 ALA C C 13 173.371 0.3 . 1 . . . . 21 ALA C . 17456 1 191 . 1 1 21 21 ALA CA C 13 47.090 0.3 . 1 . . . . 21 ALA CA . 17456 1 192 . 1 1 21 21 ALA CB C 13 14.073 0.3 . 1 . . . . 21 ALA CB . 17456 1 193 . 1 1 21 21 ALA N N 15 115.281 0.3 . 1 . . . . 21 ALA N . 17456 1 194 . 1 1 22 22 LEU H H 1 7.066 0.020 . 1 . . . . 22 LEU H . 17456 1 195 . 1 1 22 22 LEU HA H 1 3.976 0.020 . 1 . . . . 22 LEU HA . 17456 1 196 . 1 1 22 22 LEU HB2 H 1 1.009 0.020 . 1 . . . . 22 LEU HB2 . 17456 1 197 . 1 1 22 22 LEU HB3 H 1 1.732 0.020 . 1 . . . . 22 LEU HB3 . 17456 1 198 . 1 1 22 22 LEU HG H 1 1.516 0.020 . 1 . . . . 22 LEU HG . 17456 1 199 . 1 1 22 22 LEU HD11 H 1 0.637 0.020 . 1 . . . . 22 LEU QD1 . 17456 1 200 . 1 1 22 22 LEU HD12 H 1 0.637 0.020 . 1 . . . . 22 LEU QD1 . 17456 1 201 . 1 1 22 22 LEU HD13 H 1 0.637 0.020 . 1 . . . . 22 LEU QD1 . 17456 1 202 . 1 1 22 22 LEU HD21 H 1 0.845 0.020 . 1 . . . . 22 LEU QD2 . 17456 1 203 . 1 1 22 22 LEU HD22 H 1 0.845 0.020 . 1 . . . . 22 LEU QD2 . 17456 1 204 . 1 1 22 22 LEU HD23 H 1 0.845 0.020 . 1 . . . . 22 LEU QD2 . 17456 1 205 . 1 1 22 22 LEU C C 13 170.947 0.3 . 1 . . . . 22 LEU C . 17456 1 206 . 1 1 22 22 LEU CA C 13 49.122 0.3 . 1 . . . . 22 LEU CA . 17456 1 207 . 1 1 22 22 LEU CB C 13 37.963 0.3 . 1 . . . . 22 LEU CB . 17456 1 208 . 1 1 22 22 LEU CG C 13 22.119 0.3 . 1 . . . . 22 LEU CG . 17456 1 209 . 1 1 22 22 LEU CD1 C 13 17.027 0.3 . 1 . . . . 22 LEU CD1 . 17456 1 210 . 1 1 22 22 LEU CD2 C 13 22.156 0.3 . 1 . . . . 22 LEU CD2 . 17456 1 211 . 1 1 22 22 LEU N N 15 113.217 0.3 . 1 . . . . 22 LEU N . 17456 1 212 . 1 1 23 23 HIS H H 1 7.902 0.020 . 1 . . . . 23 HIS H . 17456 1 213 . 1 1 23 23 HIS HA H 1 4.736 0.020 . 1 . . . . 23 HIS HA . 17456 1 214 . 1 1 23 23 HIS HB2 H 1 2.378 0.020 . 1 . . . . 23 HIS HB2 . 17456 1 215 . 1 1 23 23 HIS HB3 H 1 2.507 0.020 . 1 . . . . 23 HIS HB3 . 17456 1 216 . 1 1 23 23 HIS HE1 H 1 7.774 0.020 . 1 . . . . 23 HIS HE1 . 17456 1 217 . 1 1 23 23 HIS C C 13 168.323 0.3 . 1 . . . . 23 HIS C . 17456 1 218 . 1 1 23 23 HIS CA C 13 49.093 0.3 . 1 . . . . 23 HIS CA . 17456 1 219 . 1 1 23 23 HIS CB C 13 27.962 0.3 . 1 . . . . 23 HIS CB . 17456 1 220 . 1 1 23 23 HIS CE1 C 13 134.088 0.3 . 1 . . . . 23 HIS CE1 . 17456 1 221 . 1 1 23 23 HIS N N 15 114.791 0.3 . 1 . . . . 23 HIS N . 17456 1 222 . 1 1 24 24 PHE H H 1 8.373 0.020 . 1 . . . . 24 PHE H . 17456 1 223 . 1 1 24 24 PHE HA H 1 4.398 0.020 . 1 . . . . 24 PHE HA . 17456 1 224 . 1 1 24 24 PHE HB2 H 1 2.678 0.020 . 2 . . . . 24 PHE HB2 . 17456 1 225 . 1 1 24 24 PHE HB3 H 1 2.202 0.020 . 2 . . . . 24 PHE HB3 . 17456 1 226 . 1 1 24 24 PHE HD1 H 1 6.844 0.020 . 3 . . . . 24 PHE HD1 . 17456 1 227 . 1 1 24 24 PHE HD2 H 1 6.844 0.020 . 3 . . . . 24 PHE HD2 . 17456 1 228 . 1 1 24 24 PHE HE1 H 1 7.069 0.020 . 3 . . . . 24 PHE HE1 . 17456 1 229 . 1 1 24 24 PHE HE2 H 1 7.069 0.020 . 3 . . . . 24 PHE HE2 . 17456 1 230 . 1 1 24 24 PHE HZ H 1 6.750 0.020 . 1 . . . . 24 PHE HZ . 17456 1 231 . 1 1 24 24 PHE C C 13 170.283 0.3 . 1 . . . . 24 PHE C . 17456 1 232 . 1 1 24 24 PHE CA C 13 52.101 0.3 . 1 . . . . 24 PHE CA . 17456 1 233 . 1 1 24 24 PHE CB C 13 36.348 0.3 . 1 . . . . 24 PHE CB . 17456 1 234 . 1 1 24 24 PHE CD1 C 13 125.915 0.3 . 3 . . . . 24 PHE CD1 . 17456 1 235 . 1 1 24 24 PHE CD2 C 13 125.915 0.3 . 3 . . . . 24 PHE CD2 . 17456 1 236 . 1 1 24 24 PHE CE1 C 13 126.843 0.3 . 3 . . . . 24 PHE CE1 . 17456 1 237 . 1 1 24 24 PHE CE2 C 13 126.843 0.3 . 3 . . . . 24 PHE CE2 . 17456 1 238 . 1 1 24 24 PHE CZ C 13 123.676 0.3 . 1 . . . . 24 PHE CZ . 17456 1 239 . 1 1 24 24 PHE N N 15 114.253 0.3 . 1 . . . . 24 PHE N . 17456 1 240 . 1 1 25 25 TYR H H 1 9.066 0.020 . 1 . . . . 25 TYR H . 17456 1 241 . 1 1 25 25 TYR HA H 1 5.091 0.020 . 1 . . . . 25 TYR HA . 17456 1 242 . 1 1 25 25 TYR HB2 H 1 3.568 0.020 . 1 . . . . 25 TYR HB2 . 17456 1 243 . 1 1 25 25 TYR HB3 H 1 2.909 0.020 . 1 . . . . 25 TYR HB3 . 17456 1 244 . 1 1 25 25 TYR HD1 H 1 7.025 0.020 . 3 . . . . 25 TYR HD1 . 17456 1 245 . 1 1 25 25 TYR HD2 H 1 7.025 0.020 . 3 . . . . 25 TYR HD2 . 17456 1 246 . 1 1 25 25 TYR HE1 H 1 6.243 0.020 . 3 . . . . 25 TYR HE1 . 17456 1 247 . 1 1 25 25 TYR HE2 H 1 6.243 0.020 . 3 . . . . 25 TYR HE2 . 17456 1 248 . 1 1 25 25 TYR C C 13 172.065 0.3 . 1 . . . . 25 TYR C . 17456 1 249 . 1 1 25 25 TYR CA C 13 51.810 0.3 . 1 . . . . 25 TYR CA . 17456 1 250 . 1 1 25 25 TYR CB C 13 36.149 0.3 . 1 . . . . 25 TYR CB . 17456 1 251 . 1 1 25 25 TYR CD1 C 13 128.275 0.3 . 3 . . . . 25 TYR CD1 . 17456 1 252 . 1 1 25 25 TYR CD2 C 13 128.275 0.3 . 3 . . . . 25 TYR CD2 . 17456 1 253 . 1 1 25 25 TYR CE1 C 13 113.432 0.3 . 3 . . . . 25 TYR CE1 . 17456 1 254 . 1 1 25 25 TYR CE2 C 13 113.432 0.3 . 3 . . . . 25 TYR CE2 . 17456 1 255 . 1 1 25 25 TYR N N 15 120.694 0.3 . 1 . . . . 25 TYR N . 17456 1 256 . 1 1 26 26 THR H H 1 8.321 0.020 . 1 . . . . 26 THR H . 17456 1 257 . 1 1 26 26 THR HA H 1 4.739 0.020 . 1 . . . . 26 THR HA . 17456 1 258 . 1 1 26 26 THR HB H 1 4.527 0.020 . 1 . . . . 26 THR HB . 17456 1 259 . 1 1 26 26 THR HG21 H 1 1.273 0.020 . 1 . . . . 26 THR QG2 . 17456 1 260 . 1 1 26 26 THR HG22 H 1 1.273 0.020 . 1 . . . . 26 THR QG2 . 17456 1 261 . 1 1 26 26 THR HG23 H 1 1.273 0.020 . 1 . . . . 26 THR QG2 . 17456 1 262 . 1 1 26 26 THR C C 13 169.718 0.3 . 1 . . . . 26 THR C . 17456 1 263 . 1 1 26 26 THR CA C 13 55.832 0.3 . 1 . . . . 26 THR CA . 17456 1 264 . 1 1 26 26 THR CB C 13 65.109 0.3 . 1 . . . . 26 THR CB . 17456 1 265 . 1 1 26 26 THR CG2 C 13 17.183 0.3 . 1 . . . . 26 THR CG2 . 17456 1 266 . 1 1 26 26 THR N N 15 108.139 0.3 . 1 . . . . 26 THR N . 17456 1 267 . 1 1 27 27 PHE H H 1 9.151 0.020 . 1 . . . . 27 PHE H . 17456 1 268 . 1 1 27 27 PHE HA H 1 4.023 0.020 . 1 . . . . 27 PHE HA . 17456 1 269 . 1 1 27 27 PHE HB2 H 1 2.405 0.020 . 1 . . . . 27 PHE HB2 . 17456 1 270 . 1 1 27 27 PHE HB3 H 1 3.088 0.020 . 1 . . . . 27 PHE HB3 . 17456 1 271 . 1 1 27 27 PHE HD1 H 1 7.427 0.020 . 3 . . . . 27 PHE HD1 . 17456 1 272 . 1 1 27 27 PHE HD2 H 1 7.427 0.020 . 3 . . . . 27 PHE HD2 . 17456 1 273 . 1 1 27 27 PHE HE1 H 1 7.408 0.020 . 3 . . . . 27 PHE HE1 . 17456 1 274 . 1 1 27 27 PHE HE2 H 1 7.408 0.020 . 3 . . . . 27 PHE HE2 . 17456 1 275 . 1 1 27 27 PHE HZ H 1 7.274 0.020 . 1 . . . . 27 PHE HZ . 17456 1 276 . 1 1 27 27 PHE CA C 13 52.275 0.3 . 1 . . . . 27 PHE CA . 17456 1 277 . 1 1 27 27 PHE CB C 13 33.071 0.3 . 1 . . . . 27 PHE CB . 17456 1 278 . 1 1 27 27 PHE CD1 C 13 126.532 0.3 . 3 . . . . 27 PHE CD1 . 17456 1 279 . 1 1 27 27 PHE CD2 C 13 126.532 0.3 . 3 . . . . 27 PHE CD2 . 17456 1 280 . 1 1 27 27 PHE CE1 C 13 127.506 0.3 . 3 . . . . 27 PHE CE1 . 17456 1 281 . 1 1 27 27 PHE CE2 C 13 127.506 0.3 . 3 . . . . 27 PHE CE2 . 17456 1 282 . 1 1 27 27 PHE CZ C 13 125.267 0.3 . 1 . . . . 27 PHE CZ . 17456 1 283 . 1 1 27 27 PHE N N 15 116.042 0.3 . 1 . . . . 27 PHE N . 17456 1 284 . 1 1 28 28 PRO HA H 1 4.086 0.020 . 1 . . . . 28 PRO HA . 17456 1 285 . 1 1 28 28 PRO HB2 H 1 2.207 0.020 . 2 . . . . 28 PRO HB2 . 17456 1 286 . 1 1 28 28 PRO HB3 H 1 1.520 0.020 . 2 . . . . 28 PRO HB3 . 17456 1 287 . 1 1 28 28 PRO HG2 H 1 0.887 0.020 . 2 . . . . 28 PRO HG2 . 17456 1 288 . 1 1 28 28 PRO HG3 H 1 0.650 0.020 . 2 . . . . 28 PRO HG3 . 17456 1 289 . 1 1 28 28 PRO HD2 H 1 2.128 0.020 . 2 . . . . 28 PRO HD2 . 17456 1 290 . 1 1 28 28 PRO HD3 H 1 1.295 0.020 . 2 . . . . 28 PRO HD3 . 17456 1 291 . 1 1 28 28 PRO CA C 13 57.639 0.3 . 1 . . . . 28 PRO CA . 17456 1 292 . 1 1 28 28 PRO CB C 13 27.566 0.3 . 1 . . . . 28 PRO CB . 17456 1 293 . 1 1 28 28 PRO CG C 13 22.070 0.3 . 1 . . . . 28 PRO CG . 17456 1 294 . 1 1 28 28 PRO CD C 13 44.595 0.3 . 1 . . . . 28 PRO CD . 17456 1 295 . 1 1 29 29 LYS HA H 1 4.039 0.020 . 1 . . . . 29 LYS HA . 17456 1 296 . 1 1 29 29 LYS HB2 H 1 1.790 0.020 . 2 . . . . 29 LYS HB2 . 17456 1 297 . 1 1 29 29 LYS HB3 H 1 1.718 0.020 . 2 . . . . 29 LYS HB3 . 17456 1 298 . 1 1 29 29 LYS HG2 H 1 1.472 0.020 . 2 . . . . 29 LYS HG2 . 17456 1 299 . 1 1 29 29 LYS HG3 H 1 1.436 0.020 . 2 . . . . 29 LYS HG3 . 17456 1 300 . 1 1 29 29 LYS C C 13 172.663 0.3 . 1 . . . . 29 LYS C . 17456 1 301 . 1 1 29 29 LYS CA C 13 52.734 0.3 . 1 . . . . 29 LYS CA . 17456 1 302 . 1 1 29 29 LYS CB C 13 27.820 0.3 . 1 . . . . 29 LYS CB . 17456 1 303 . 1 1 29 29 LYS CG C 13 20.213 0.3 . 1 . . . . 29 LYS CG . 17456 1 304 . 1 1 29 29 LYS CD C 13 23.909 0.3 . 1 . . . . 29 LYS CD . 17456 1 305 . 1 1 29 29 LYS CE C 13 37.096 0.3 . 1 . . . . 29 LYS CE . 17456 1 306 . 1 1 30 30 ASP H H 1 7.568 0.020 . 1 . . . . 30 ASP H . 17456 1 307 . 1 1 30 30 ASP HA H 1 4.346 0.020 . 1 . . . . 30 ASP HA . 17456 1 308 . 1 1 30 30 ASP HB2 H 1 2.659 0.020 . 1 . . . . 30 ASP HB2 . 17456 1 309 . 1 1 30 30 ASP HB3 H 1 2.525 0.020 . 1 . . . . 30 ASP HB3 . 17456 1 310 . 1 1 30 30 ASP C C 13 171.246 0.3 . 1 . . . . 30 ASP C . 17456 1 311 . 1 1 30 30 ASP CA C 13 49.645 0.3 . 1 . . . . 30 ASP CA . 17456 1 312 . 1 1 30 30 ASP CB C 13 37.966 0.3 . 1 . . . . 30 ASP CB . 17456 1 313 . 1 1 30 30 ASP N N 15 116.236 0.3 . 1 . . . . 30 ASP N . 17456 1 314 . 1 1 31 31 ALA H H 1 8.763 0.020 . 1 . . . . 31 ALA H . 17456 1 315 . 1 1 31 31 ALA HA H 1 3.814 0.020 . 1 . . . . 31 ALA HA . 17456 1 316 . 1 1 31 31 ALA HB1 H 1 1.456 0.020 . 1 . . . . 31 ALA QB . 17456 1 317 . 1 1 31 31 ALA HB2 H 1 1.456 0.020 . 1 . . . . 31 ALA QB . 17456 1 318 . 1 1 31 31 ALA HB3 H 1 1.456 0.020 . 1 . . . . 31 ALA QB . 17456 1 319 . 1 1 31 31 ALA C C 13 175.254 0.3 . 1 . . . . 31 ALA C . 17456 1 320 . 1 1 31 31 ALA CA C 13 50.879 0.3 . 1 . . . . 31 ALA CA . 17456 1 321 . 1 1 31 31 ALA CB C 13 13.959 0.3 . 1 . . . . 31 ALA CB . 17456 1 322 . 1 1 31 31 ALA N N 15 125.611 0.3 . 1 . . . . 31 ALA N . 17456 1 323 . 1 1 32 32 GLU H H 1 8.174 0.020 . 1 . . . . 32 GLU H . 17456 1 324 . 1 1 32 32 GLU HA H 1 4.199 0.020 . 1 . . . . 32 GLU HA . 17456 1 325 . 1 1 32 32 GLU HB2 H 1 2.092 0.020 . 1 . . . . 32 GLU HB2 . 17456 1 326 . 1 1 32 32 GLU HB3 H 1 2.050 0.020 . 1 . . . . 32 GLU HB3 . 17456 1 327 . 1 1 32 32 GLU HG2 H 1 2.288 0.020 . 2 . . . . 32 GLU HG2 . 17456 1 328 . 1 1 32 32 GLU HG3 H 1 2.273 0.020 . 2 . . . . 32 GLU HG3 . 17456 1 329 . 1 1 32 32 GLU C C 13 174.080 0.3 . 1 . . . . 32 GLU C . 17456 1 330 . 1 1 32 32 GLU CA C 13 54.175 0.3 . 1 . . . . 32 GLU CA . 17456 1 331 . 1 1 32 32 GLU CB C 13 23.896 0.3 . 1 . . . . 32 GLU CB . 17456 1 332 . 1 1 32 32 GLU CG C 13 30.839 0.3 . 1 . . . . 32 GLU CG . 17456 1 333 . 1 1 32 32 GLU N N 15 114.737 0.3 . 1 . . . . 32 GLU N . 17456 1 334 . 1 1 33 33 LEU H H 1 8.311 0.020 . 1 . . . . 33 LEU H . 17456 1 335 . 1 1 33 33 LEU HA H 1 4.210 0.020 . 1 . . . . 33 LEU HA . 17456 1 336 . 1 1 33 33 LEU HB2 H 1 1.623 0.020 . 2 . . . . 33 LEU HB2 . 17456 1 337 . 1 1 33 33 LEU HB3 H 1 1.441 0.020 . 2 . . . . 33 LEU HB3 . 17456 1 338 . 1 1 33 33 LEU HG H 1 1.649 0.020 . 1 . . . . 33 LEU HG . 17456 1 339 . 1 1 33 33 LEU HD11 H 1 1.079 0.020 . 1 . . . . 33 LEU QD1 . 17456 1 340 . 1 1 33 33 LEU HD12 H 1 1.079 0.020 . 1 . . . . 33 LEU QD1 . 17456 1 341 . 1 1 33 33 LEU HD13 H 1 1.079 0.020 . 1 . . . . 33 LEU QD1 . 17456 1 342 . 1 1 33 33 LEU HD21 H 1 0.968 0.020 . 1 . . . . 33 LEU QD2 . 17456 1 343 . 1 1 33 33 LEU HD22 H 1 0.968 0.020 . 1 . . . . 33 LEU QD2 . 17456 1 344 . 1 1 33 33 LEU HD23 H 1 0.968 0.020 . 1 . . . . 33 LEU QD2 . 17456 1 345 . 1 1 33 33 LEU C C 13 174.169 0.3 . 1 . . . . 33 LEU C . 17456 1 346 . 1 1 33 33 LEU CA C 13 51.779 0.3 . 1 . . . . 33 LEU CA . 17456 1 347 . 1 1 33 33 LEU CB C 13 36.840 0.3 . 1 . . . . 33 LEU CB . 17456 1 348 . 1 1 33 33 LEU CG C 13 22.115 0.3 . 1 . . . . 33 LEU CG . 17456 1 349 . 1 1 33 33 LEU CD1 C 13 19.504 0.3 . 1 . . . . 33 LEU CD1 . 17456 1 350 . 1 1 33 33 LEU CD2 C 13 19.709 0.3 . 1 . . . . 33 LEU CD2 . 17456 1 351 . 1 1 33 33 LEU N N 15 117.709 0.3 . 1 . . . . 33 LEU N . 17456 1 352 . 1 1 34 34 ARG H H 1 8.655 0.020 . 1 . . . . 34 ARG H . 17456 1 353 . 1 1 34 34 ARG HA H 1 3.466 0.020 . 1 . . . . 34 ARG HA . 17456 1 354 . 1 1 34 34 ARG HB2 H 1 1.902 0.020 . 1 . . . . 34 ARG HB2 . 17456 1 355 . 1 1 34 34 ARG HB3 H 1 1.801 0.020 . 1 . . . . 34 ARG HB3 . 17456 1 356 . 1 1 34 34 ARG HG2 H 1 1.450 0.020 . 2 . . . . 34 ARG HG2 . 17456 1 357 . 1 1 34 34 ARG HG3 H 1 1.437 0.020 . 2 . . . . 34 ARG HG3 . 17456 1 358 . 1 1 34 34 ARG HD2 H 1 3.170 0.020 . 2 . . . . 34 ARG HD2 . 17456 1 359 . 1 1 34 34 ARG HD3 H 1 3.122 0.020 . 2 . . . . 34 ARG HD3 . 17456 1 360 . 1 1 34 34 ARG C C 13 173.017 0.3 . 1 . . . . 34 ARG C . 17456 1 361 . 1 1 34 34 ARG CA C 13 55.958 0.3 . 1 . . . . 34 ARG CA . 17456 1 362 . 1 1 34 34 ARG CB C 13 24.988 0.3 . 1 . . . . 34 ARG CB . 17456 1 363 . 1 1 34 34 ARG CG C 13 23.741 0.3 . 1 . . . . 34 ARG CG . 17456 1 364 . 1 1 34 34 ARG CD C 13 38.692 0.3 . 1 . . . . 34 ARG CD . 17456 1 365 . 1 1 34 34 ARG N N 15 114.665 0.3 . 1 . . . . 34 ARG N . 17456 1 366 . 1 1 35 35 ARG H H 1 7.882 0.020 . 1 . . . . 35 ARG H . 17456 1 367 . 1 1 35 35 ARG HA H 1 4.019 0.020 . 1 . . . . 35 ARG HA . 17456 1 368 . 1 1 35 35 ARG HB2 H 1 2.061 0.020 . 2 . . . . 35 ARG HB2 . 17456 1 369 . 1 1 35 35 ARG HB3 H 1 2.025 0.020 . 2 . . . . 35 ARG HB3 . 17456 1 370 . 1 1 35 35 ARG HG2 H 1 1.806 0.020 . 2 . . . . 35 ARG HG2 . 17456 1 371 . 1 1 35 35 ARG HG3 H 1 1.566 0.020 . 2 . . . . 35 ARG HG3 . 17456 1 372 . 1 1 35 35 ARG HD2 H 1 3.267 0.020 . 2 . . . . 35 ARG HD2 . 17456 1 373 . 1 1 35 35 ARG HD3 H 1 3.213 0.020 . 2 . . . . 35 ARG HD3 . 17456 1 374 . 1 1 35 35 ARG C C 13 174.412 0.3 . 1 . . . . 35 ARG C . 17456 1 375 . 1 1 35 35 ARG CA C 13 55.091 0.3 . 1 . . . . 35 ARG CA . 17456 1 376 . 1 1 35 35 ARG CB C 13 25.252 0.3 . 1 . . . . 35 ARG CB . 17456 1 377 . 1 1 35 35 ARG CG C 13 23.153 0.3 . 1 . . . . 35 ARG CG . 17456 1 378 . 1 1 35 35 ARG CD C 13 38.356 0.3 . 1 . . . . 35 ARG CD . 17456 1 379 . 1 1 35 35 ARG N N 15 114.258 0.3 . 1 . . . . 35 ARG N . 17456 1 380 . 1 1 36 36 LEU H H 1 7.854 0.020 . 1 . . . . 36 LEU H . 17456 1 381 . 1 1 36 36 LEU HA H 1 4.207 0.020 . 1 . . . . 36 LEU HA . 17456 1 382 . 1 1 36 36 LEU HB2 H 1 2.214 0.020 . 2 . . . . 36 LEU HB2 . 17456 1 383 . 1 1 36 36 LEU HB3 H 1 1.734 0.020 . 2 . . . . 36 LEU HB3 . 17456 1 384 . 1 1 36 36 LEU HG H 1 1.948 0.020 . 1 . . . . 36 LEU HG . 17456 1 385 . 1 1 36 36 LEU HD11 H 1 1.001 0.020 . 1 . . . . 36 LEU QD1 . 17456 1 386 . 1 1 36 36 LEU HD12 H 1 1.001 0.020 . 1 . . . . 36 LEU QD1 . 17456 1 387 . 1 1 36 36 LEU HD13 H 1 1.001 0.020 . 1 . . . . 36 LEU QD1 . 17456 1 388 . 1 1 36 36 LEU HD21 H 1 0.933 0.020 . 1 . . . . 36 LEU QD2 . 17456 1 389 . 1 1 36 36 LEU HD22 H 1 0.933 0.020 . 1 . . . . 36 LEU QD2 . 17456 1 390 . 1 1 36 36 LEU HD23 H 1 0.933 0.020 . 1 . . . . 36 LEU QD2 . 17456 1 391 . 1 1 36 36 LEU C C 13 175.021 0.3 . 1 . . . . 36 LEU C . 17456 1 392 . 1 1 36 36 LEU CA C 13 52.805 0.3 . 1 . . . . 36 LEU CA . 17456 1 393 . 1 1 36 36 LEU CB C 13 37.024 0.3 . 1 . . . . 36 LEU CB . 17456 1 394 . 1 1 36 36 LEU CG C 13 22.141 0.3 . 1 . . . . 36 LEU CG . 17456 1 395 . 1 1 36 36 LEU CD1 C 13 20.067 0.3 . 1 . . . . 36 LEU CD1 . 17456 1 396 . 1 1 36 36 LEU CD2 C 13 18.356 0.3 . 1 . . . . 36 LEU CD2 . 17456 1 397 . 1 1 36 36 LEU N N 15 116.479 0.3 . 1 . . . . 36 LEU N . 17456 1 398 . 1 1 37 37 TRP H H 1 8.925 0.020 . 1 . . . . 37 TRP H . 17456 1 399 . 1 1 37 37 TRP HA H 1 4.123 0.020 . 1 . . . . 37 TRP HA . 17456 1 400 . 1 1 37 37 TRP HB2 H 1 3.643 0.020 . 2 . . . . 37 TRP HB2 . 17456 1 401 . 1 1 37 37 TRP HB3 H 1 3.131 0.020 . 2 . . . . 37 TRP HB3 . 17456 1 402 . 1 1 37 37 TRP HD1 H 1 7.433 0.020 . 1 . . . . 37 TRP HD1 . 17456 1 403 . 1 1 37 37 TRP HE1 H 1 10.532 0.020 . 1 . . . . 37 TRP HE1 . 17456 1 404 . 1 1 37 37 TRP HE3 H 1 6.485 0.020 . 1 . . . . 37 TRP HE3 . 17456 1 405 . 1 1 37 37 TRP HZ2 H 1 7.346 0.020 . 1 . . . . 37 TRP HZ2 . 17456 1 406 . 1 1 37 37 TRP HZ3 H 1 6.546 0.020 . 1 . . . . 37 TRP HZ3 . 17456 1 407 . 1 1 37 37 TRP HH2 H 1 6.979 0.020 . 1 . . . . 37 TRP HH2 . 17456 1 408 . 1 1 37 37 TRP C C 13 173.427 0.3 . 1 . . . . 37 TRP C . 17456 1 409 . 1 1 37 37 TRP CA C 13 57.596 0.3 . 1 . . . . 37 TRP CA . 17456 1 410 . 1 1 37 37 TRP CB C 13 24.001 0.3 . 1 . . . . 37 TRP CB . 17456 1 411 . 1 1 37 37 TRP CD1 C 13 120.124 0.3 . 1 . . . . 37 TRP CD1 . 17456 1 412 . 1 1 37 37 TRP CE3 C 13 115.814 0.3 . 1 . . . . 37 TRP CE3 . 17456 1 413 . 1 1 37 37 TRP CZ2 C 13 109.526 0.3 . 1 . . . . 37 TRP CZ2 . 17456 1 414 . 1 1 37 37 TRP CZ3 C 13 118.200 0.3 . 1 . . . . 37 TRP CZ3 . 17456 1 415 . 1 1 37 37 TRP CH2 C 13 120.710 0.3 . 1 . . . . 37 TRP CH2 . 17456 1 416 . 1 1 37 37 TRP N N 15 115.964 0.3 . 1 . . . . 37 TRP N . 17456 1 417 . 1 1 37 37 TRP NE1 N 15 124.703 0.3 . 1 . . . . 37 TRP NE1 . 17456 1 418 . 1 1 38 38 LEU H H 1 8.653 0.020 . 1 . . . . 38 LEU H . 17456 1 419 . 1 1 38 38 LEU HA H 1 4.100 0.020 . 1 . . . . 38 LEU HA . 17456 1 420 . 1 1 38 38 LEU HB2 H 1 1.949 0.020 . 1 . . . . 38 LEU HB2 . 17456 1 421 . 1 1 38 38 LEU HB3 H 1 1.660 0.020 . 1 . . . . 38 LEU HB3 . 17456 1 422 . 1 1 38 38 LEU HG H 1 1.902 0.020 . 1 . . . . 38 LEU HG . 17456 1 423 . 1 1 38 38 LEU HD11 H 1 0.790 0.020 . 1 . . . . 38 LEU QD1 . 17456 1 424 . 1 1 38 38 LEU HD12 H 1 0.790 0.020 . 1 . . . . 38 LEU QD1 . 17456 1 425 . 1 1 38 38 LEU HD13 H 1 0.790 0.020 . 1 . . . . 38 LEU QD1 . 17456 1 426 . 1 1 38 38 LEU HD21 H 1 0.861 0.020 . 1 . . . . 38 LEU QD2 . 17456 1 427 . 1 1 38 38 LEU HD22 H 1 0.861 0.020 . 1 . . . . 38 LEU QD2 . 17456 1 428 . 1 1 38 38 LEU HD23 H 1 0.861 0.020 . 1 . . . . 38 LEU QD2 . 17456 1 429 . 1 1 38 38 LEU C C 13 174.623 0.3 . 1 . . . . 38 LEU C . 17456 1 430 . 1 1 38 38 LEU CA C 13 53.431 0.3 . 1 . . . . 38 LEU CA . 17456 1 431 . 1 1 38 38 LEU CB C 13 36.632 0.3 . 1 . . . . 38 LEU CB . 17456 1 432 . 1 1 38 38 LEU CG C 13 22.397 0.3 . 1 . . . . 38 LEU CG . 17456 1 433 . 1 1 38 38 LEU CD1 C 13 18.759 0.3 . 1 . . . . 38 LEU CD1 . 17456 1 434 . 1 1 38 38 LEU CD2 C 13 20.531 0.3 . 1 . . . . 38 LEU CD2 . 17456 1 435 . 1 1 38 38 LEU N N 15 113.757 0.3 . 1 . . . . 38 LEU N . 17456 1 436 . 1 1 39 39 LYS H H 1 8.442 0.020 . 1 . . . . 39 LYS H . 17456 1 437 . 1 1 39 39 LYS HA H 1 3.996 0.020 . 1 . . . . 39 LYS HA . 17456 1 438 . 1 1 39 39 LYS HB2 H 1 1.985 0.020 . 2 . . . . 39 LYS HB2 . 17456 1 439 . 1 1 39 39 LYS HB3 H 1 1.958 0.020 . 2 . . . . 39 LYS HB3 . 17456 1 440 . 1 1 39 39 LYS HG2 H 1 1.489 0.020 . 2 . . . . 39 LYS HG2 . 17456 1 441 . 1 1 39 39 LYS HG3 H 1 1.411 0.020 . 2 . . . . 39 LYS HG3 . 17456 1 442 . 1 1 39 39 LYS HD2 H 1 1.677 0.020 . 2 . . . . 39 LYS HD2 . 17456 1 443 . 1 1 39 39 LYS HD3 H 1 1.644 0.020 . 2 . . . . 39 LYS HD3 . 17456 1 444 . 1 1 39 39 LYS HE2 H 1 2.969 0.020 . 2 . . . . 39 LYS HE2 . 17456 1 445 . 1 1 39 39 LYS HE3 H 1 2.916 0.020 . 2 . . . . 39 LYS HE3 . 17456 1 446 . 1 1 39 39 LYS C C 13 173.792 0.3 . 1 . . . . 39 LYS C . 17456 1 447 . 1 1 39 39 LYS CA C 13 54.307 0.3 . 1 . . . . 39 LYS CA . 17456 1 448 . 1 1 39 39 LYS CB C 13 27.273 0.3 . 1 . . . . 39 LYS CB . 17456 1 449 . 1 1 39 39 LYS CG C 13 19.793 0.3 . 1 . . . . 39 LYS CG . 17456 1 450 . 1 1 39 39 LYS CD C 13 24.831 0.3 . 1 . . . . 39 LYS CD . 17456 1 451 . 1 1 39 39 LYS N N 15 117.486 0.3 . 1 . . . . 39 LYS N . 17456 1 452 . 1 1 40 40 ASN H H 1 7.700 0.020 . 1 . . . . 40 ASN H . 17456 1 453 . 1 1 40 40 ASN HA H 1 4.336 0.020 . 1 . . . . 40 ASN HA . 17456 1 454 . 1 1 40 40 ASN HB2 H 1 2.754 0.020 . 2 . . . . 40 ASN HB2 . 17456 1 455 . 1 1 40 40 ASN HB3 H 1 2.735 0.020 . 2 . . . . 40 ASN HB3 . 17456 1 456 . 1 1 40 40 ASN HD21 H 1 7.399 0.020 . 1 . . . . 40 ASN HD21 . 17456 1 457 . 1 1 40 40 ASN HD22 H 1 7.144 0.020 . 1 . . . . 40 ASN HD22 . 17456 1 458 . 1 1 40 40 ASN C C 13 172.253 0.3 . 1 . . . . 40 ASN C . 17456 1 459 . 1 1 40 40 ASN CA C 13 50.450 0.3 . 1 . . . . 40 ASN CA . 17456 1 460 . 1 1 40 40 ASN CB C 13 32.433 0.3 . 1 . . . . 40 ASN CB . 17456 1 461 . 1 1 40 40 ASN N N 15 114.729 0.3 . 1 . . . . 40 ASN N . 17456 1 462 . 1 1 40 40 ASN ND2 N 15 105.500 0.3 . 1 . . . . 40 ASN ND2 . 17456 1 463 . 1 1 41 41 VAL H H 1 8.200 0.020 . 1 . . . . 41 VAL H . 17456 1 464 . 1 1 41 41 VAL HA H 1 2.710 0.020 . 1 . . . . 41 VAL HA . 17456 1 465 . 1 1 41 41 VAL HB H 1 1.915 0.020 . 1 . . . . 41 VAL HB . 17456 1 466 . 1 1 41 41 VAL HG11 H 1 0.923 0.020 . 1 . . . . 41 VAL QG1 . 17456 1 467 . 1 1 41 41 VAL HG12 H 1 0.923 0.020 . 1 . . . . 41 VAL QG1 . 17456 1 468 . 1 1 41 41 VAL HG13 H 1 0.923 0.020 . 1 . . . . 41 VAL QG1 . 17456 1 469 . 1 1 41 41 VAL HG21 H 1 0.542 0.020 . 1 . . . . 41 VAL QG2 . 17456 1 470 . 1 1 41 41 VAL HG22 H 1 0.542 0.020 . 1 . . . . 41 VAL QG2 . 17456 1 471 . 1 1 41 41 VAL HG23 H 1 0.542 0.020 . 1 . . . . 41 VAL QG2 . 17456 1 472 . 1 1 41 41 VAL C C 13 172.114 0.3 . 1 . . . . 41 VAL C . 17456 1 473 . 1 1 41 41 VAL CA C 13 60.204 0.3 . 1 . . . . 41 VAL CA . 17456 1 474 . 1 1 41 41 VAL CB C 13 27.158 0.3 . 1 . . . . 41 VAL CB . 17456 1 475 . 1 1 41 41 VAL CG1 C 13 18.098 0.3 . 1 . . . . 41 VAL CG1 . 17456 1 476 . 1 1 41 41 VAL CG2 C 13 16.954 0.3 . 1 . . . . 41 VAL CG2 . 17456 1 477 . 1 1 41 41 VAL N N 15 114.568 0.3 . 1 . . . . 41 VAL N . 17456 1 478 . 1 1 42 42 SER H H 1 7.812 0.020 . 1 . . . . 42 SER H . 17456 1 479 . 1 1 42 42 SER HA H 1 4.101 0.020 . 1 . . . . 42 SER HA . 17456 1 480 . 1 1 42 42 SER HB2 H 1 3.960 0.020 . 2 . . . . 42 SER HB2 . 17456 1 481 . 1 1 42 42 SER HB3 H 1 3.941 0.020 . 2 . . . . 42 SER HB3 . 17456 1 482 . 1 1 42 42 SER C C 13 170.460 0.3 . 1 . . . . 42 SER C . 17456 1 483 . 1 1 42 42 SER CA C 13 55.713 0.3 . 1 . . . . 42 SER CA . 17456 1 484 . 1 1 42 42 SER CB C 13 58.458 0.3 . 1 . . . . 42 SER CB . 17456 1 485 . 1 1 42 42 SER N N 15 109.724 0.3 . 1 . . . . 42 SER N . 17456 1 486 . 1 1 43 43 ARG H H 1 7.324 0.020 . 1 . . . . 43 ARG H . 17456 1 487 . 1 1 43 43 ARG HA H 1 4.126 0.020 . 1 . . . . 43 ARG HA . 17456 1 488 . 1 1 43 43 ARG HB2 H 1 1.913 0.020 . 2 . . . . 43 ARG HB2 . 17456 1 489 . 1 1 43 43 ARG HB3 H 1 1.711 0.020 . 2 . . . . 43 ARG HB3 . 17456 1 490 . 1 1 43 43 ARG HG2 H 1 1.658 0.020 . 2 . . . . 43 ARG HG2 . 17456 1 491 . 1 1 43 43 ARG HG3 H 1 1.577 0.020 . 2 . . . . 43 ARG HG3 . 17456 1 492 . 1 1 43 43 ARG HD2 H 1 3.128 0.020 . 2 . . . . 43 ARG HD2 . 17456 1 493 . 1 1 43 43 ARG HD3 H 1 3.107 0.020 . 2 . . . . 43 ARG HD3 . 17456 1 494 . 1 1 43 43 ARG C C 13 171.512 0.3 . 1 . . . . 43 ARG C . 17456 1 495 . 1 1 43 43 ARG CA C 13 51.894 0.3 . 1 . . . . 43 ARG CA . 17456 1 496 . 1 1 43 43 ARG CB C 13 25.021 0.3 . 1 . . . . 43 ARG CB . 17456 1 497 . 1 1 43 43 ARG CG C 13 21.595 0.3 . 1 . . . . 43 ARG CG . 17456 1 498 . 1 1 43 43 ARG CD C 13 38.440 0.3 . 1 . . . . 43 ARG CD . 17456 1 499 . 1 1 43 43 ARG N N 15 115.998 0.3 . 1 . . . . 43 ARG N . 17456 1 500 . 1 1 44 44 ALA H H 1 7.450 0.020 . 1 . . . . 44 ALA H . 17456 1 501 . 1 1 44 44 ALA HA H 1 4.103 0.020 . 1 . . . . 44 ALA HA . 17456 1 502 . 1 1 44 44 ALA HB1 H 1 1.133 0.020 . 1 . . . . 44 ALA QB . 17456 1 503 . 1 1 44 44 ALA HB2 H 1 1.133 0.020 . 1 . . . . 44 ALA QB . 17456 1 504 . 1 1 44 44 ALA HB3 H 1 1.133 0.020 . 1 . . . . 44 ALA QB . 17456 1 505 . 1 1 44 44 ALA C C 13 173.003 0.3 . 1 . . . . 44 ALA C . 17456 1 506 . 1 1 44 44 ALA CA C 13 47.830 0.3 . 1 . . . . 44 ALA CA . 17456 1 507 . 1 1 44 44 ALA CB C 13 14.379 0.3 . 1 . . . . 44 ALA CB . 17456 1 508 . 1 1 44 44 ALA N N 15 118.089 0.3 . 1 . . . . 44 ALA N . 17456 1 509 . 1 1 45 45 GLY H H 1 7.960 0.020 . 1 . . . . 45 GLY H . 17456 1 510 . 1 1 45 45 GLY HA2 H 1 3.913 0.020 . 2 . . . . 45 GLY HA2 . 17456 1 511 . 1 1 45 45 GLY HA3 H 1 3.849 0.020 . 2 . . . . 45 GLY HA3 . 17456 1 512 . 1 1 45 45 GLY C C 13 169.430 0.3 . 1 . . . . 45 GLY C . 17456 1 513 . 1 1 45 45 GLY CA C 13 40.416 0.3 . 1 . . . . 45 GLY CA . 17456 1 514 . 1 1 45 45 GLY N N 15 102.813 0.3 . 1 . . . . 45 GLY N . 17456 1 515 . 1 1 46 46 VAL H H 1 7.949 0.020 . 1 . . . . 46 VAL H . 17456 1 516 . 1 1 46 46 VAL HA H 1 4.105 0.020 . 1 . . . . 46 VAL HA . 17456 1 517 . 1 1 46 46 VAL HB H 1 2.108 0.020 . 1 . . . . 46 VAL HB . 17456 1 518 . 1 1 46 46 VAL HG11 H 1 0.902 0.020 . 2 . . . . 46 VAL QG1 . 17456 1 519 . 1 1 46 46 VAL HG12 H 1 0.902 0.020 . 2 . . . . 46 VAL QG1 . 17456 1 520 . 1 1 46 46 VAL HG13 H 1 0.902 0.020 . 2 . . . . 46 VAL QG1 . 17456 1 521 . 1 1 46 46 VAL HG21 H 1 0.904 0.020 . 2 . . . . 46 VAL QG2 . 17456 1 522 . 1 1 46 46 VAL HG22 H 1 0.904 0.020 . 2 . . . . 46 VAL QG2 . 17456 1 523 . 1 1 46 46 VAL HG23 H 1 0.904 0.020 . 2 . . . . 46 VAL QG2 . 17456 1 524 . 1 1 46 46 VAL C C 13 171.855 0.3 . 1 . . . . 46 VAL C . 17456 1 525 . 1 1 46 46 VAL CA C 13 57.893 0.3 . 1 . . . . 46 VAL CA . 17456 1 526 . 1 1 46 46 VAL CB C 13 27.282 0.3 . 1 . . . . 46 VAL CB . 17456 1 527 . 1 1 46 46 VAL CG1 C 13 16.600 0.3 . 2 . . . . 46 VAL CG1 . 17456 1 528 . 1 1 46 46 VAL CG2 C 13 16.051 0.3 . 2 . . . . 46 VAL CG2 . 17456 1 529 . 1 1 46 46 VAL N N 15 114.900 0.3 . 1 . . . . 46 VAL N . 17456 1 530 . 1 1 47 47 SER H H 1 8.411 0.020 . 1 . . . . 47 SER H . 17456 1 531 . 1 1 47 47 SER HA H 1 4.381 0.020 . 1 . . . . 47 SER HA . 17456 1 532 . 1 1 47 47 SER HB2 H 1 3.908 0.020 . 2 . . . . 47 SER HB2 . 17456 1 533 . 1 1 47 47 SER HB3 H 1 3.871 0.020 . 2 . . . . 47 SER HB3 . 17456 1 534 . 1 1 47 47 SER C C 13 170.207 0.3 . 1 . . . . 47 SER C . 17456 1 535 . 1 1 47 47 SER CA C 13 54.091 0.3 . 1 . . . . 47 SER CA . 17456 1 536 . 1 1 47 47 SER CB C 13 58.956 0.3 . 1 . . . . 47 SER CB . 17456 1 537 . 1 1 47 47 SER N N 15 114.467 0.3 . 1 . . . . 47 SER N . 17456 1 538 . 1 1 48 48 GLY H H 1 8.343 0.020 . 1 . . . . 48 GLY H . 17456 1 539 . 1 1 48 48 GLY HA2 H 1 3.923 0.020 . 2 . . . . 48 GLY HA2 . 17456 1 540 . 1 1 48 48 GLY HA3 H 1 4.002 0.020 . 2 . . . . 48 GLY HA3 . 17456 1 541 . 1 1 48 48 GLY C C 13 167.958 0.3 . 1 . . . . 48 GLY C . 17456 1 542 . 1 1 48 48 GLY CA C 13 40.326 0.3 . 1 . . . . 48 GLY CA . 17456 1 543 . 1 1 48 48 GLY N N 15 106.726 0.3 . 1 . . . . 48 GLY N . 17456 1 544 . 1 1 49 49 CYS H H 1 8.105 0.020 . 1 . . . . 49 CYS H . 17456 1 545 . 1 1 49 49 CYS HA H 1 4.400 0.020 . 1 . . . . 49 CYS HA . 17456 1 546 . 1 1 49 49 CYS HB2 H 1 2.829 0.020 . 2 . . . . 49 CYS HB2 . 17456 1 547 . 1 1 49 49 CYS HB3 H 1 2.806 0.020 . 2 . . . . 49 CYS HB3 . 17456 1 548 . 1 1 49 49 CYS C C 13 169.729 0.3 . 1 . . . . 49 CYS C . 17456 1 549 . 1 1 49 49 CYS CA C 13 53.844 0.3 . 1 . . . . 49 CYS CA . 17456 1 550 . 1 1 49 49 CYS CB C 13 22.789 0.3 . 1 . . . . 49 CYS CB . 17456 1 551 . 1 1 49 49 CYS N N 15 114.545 0.3 . 1 . . . . 49 CYS N . 17456 1 552 . 1 1 50 50 PHE H H 1 8.444 0.020 . 1 . . . . 50 PHE H . 17456 1 553 . 1 1 50 50 PHE HA H 1 4.652 0.020 . 1 . . . . 50 PHE HA . 17456 1 554 . 1 1 50 50 PHE HB2 H 1 3.151 0.020 . 2 . . . . 50 PHE HB2 . 17456 1 555 . 1 1 50 50 PHE HB3 H 1 2.980 0.020 . 2 . . . . 50 PHE HB3 . 17456 1 556 . 1 1 50 50 PHE HD1 H 1 7.134 0.020 . 3 . . . . 50 PHE HD1 . 17456 1 557 . 1 1 50 50 PHE HD2 H 1 7.134 0.020 . 3 . . . . 50 PHE HD2 . 17456 1 558 . 1 1 50 50 PHE C C 13 171.102 0.3 . 1 . . . . 50 PHE C . 17456 1 559 . 1 1 50 50 PHE CA C 13 53.077 0.3 . 1 . . . . 50 PHE CA . 17456 1 560 . 1 1 50 50 PHE CB C 13 34.505 0.3 . 1 . . . . 50 PHE CB . 17456 1 561 . 1 1 50 50 PHE CD1 C 13 126.842 0.3 . 3 . . . . 50 PHE CD1 . 17456 1 562 . 1 1 50 50 PHE CD2 C 13 126.842 0.3 . 3 . . . . 50 PHE CD2 . 17456 1 563 . 1 1 50 50 PHE N N 15 118.540 0.3 . 1 . . . . 50 PHE N . 17456 1 564 . 1 1 51 51 SER H H 1 8.156 0.020 . 1 . . . . 51 SER H . 17456 1 565 . 1 1 51 51 SER HA H 1 4.392 0.020 . 1 . . . . 51 SER HA . 17456 1 566 . 1 1 51 51 SER HB2 H 1 3.891 0.020 . 2 . . . . 51 SER HB2 . 17456 1 567 . 1 1 51 51 SER HB3 H 1 3.874 0.020 . 2 . . . . 51 SER HB3 . 17456 1 568 . 1 1 51 51 SER C C 13 169.947 0.3 . 1 . . . . 51 SER C . 17456 1 569 . 1 1 51 51 SER CA C 13 54.421 0.3 . 1 . . . . 51 SER CA . 17456 1 570 . 1 1 51 51 SER CB C 13 58.190 0.3 . 1 . . . . 51 SER CB . 17456 1 571 . 1 1 51 51 SER N N 15 112.478 0.3 . 1 . . . . 51 SER N . 17456 1 572 . 1 1 52 52 THR H H 1 7.986 0.020 . 1 . . . . 52 THR H . 17456 1 573 . 1 1 52 52 THR HA H 1 4.292 0.020 . 1 . . . . 52 THR HA . 17456 1 574 . 1 1 52 52 THR HB H 1 4.231 0.020 . 1 . . . . 52 THR HB . 17456 1 575 . 1 1 52 52 THR HG21 H 1 1.129 0.020 . 1 . . . . 52 THR QG2 . 17456 1 576 . 1 1 52 52 THR HG22 H 1 1.129 0.020 . 1 . . . . 52 THR QG2 . 17456 1 577 . 1 1 52 52 THR HG23 H 1 1.129 0.020 . 1 . . . . 52 THR QG2 . 17456 1 578 . 1 1 52 52 THR C C 13 169.142 0.3 . 1 . . . . 52 THR C . 17456 1 579 . 1 1 52 52 THR CA C 13 57.140 0.3 . 1 . . . . 52 THR CA . 17456 1 580 . 1 1 52 52 THR CB C 13 64.488 0.3 . 1 . . . . 52 THR CB . 17456 1 581 . 1 1 52 52 THR CG2 C 13 16.769 0.3 . 1 . . . . 52 THR CG2 . 17456 1 582 . 1 1 52 52 THR N N 15 110.333 0.3 . 1 . . . . 52 THR N . 17456 1 583 . 1 1 53 53 PHE H H 1 7.959 0.020 . 1 . . . . 53 PHE H . 17456 1 584 . 1 1 53 53 PHE HA H 1 4.408 0.020 . 1 . . . . 53 PHE HA . 17456 1 585 . 1 1 53 53 PHE HB2 H 1 2.895 0.020 . 2 . . . . 53 PHE HB2 . 17456 1 586 . 1 1 53 53 PHE HB3 H 1 2.704 0.020 . 2 . . . . 53 PHE HB3 . 17456 1 587 . 1 1 53 53 PHE HD1 H 1 6.930 0.020 . 3 . . . . 53 PHE HD1 . 17456 1 588 . 1 1 53 53 PHE HD2 H 1 6.930 0.020 . 3 . . . . 53 PHE HD2 . 17456 1 589 . 1 1 53 53 PHE HE1 H 1 6.740 0.020 . 3 . . . . 53 PHE HE1 . 17456 1 590 . 1 1 53 53 PHE HE2 H 1 6.740 0.020 . 3 . . . . 53 PHE HE2 . 17456 1 591 . 1 1 53 53 PHE HZ H 1 6.311 0.020 . 1 . . . . 53 PHE HZ . 17456 1 592 . 1 1 53 53 PHE C C 13 169.297 0.3 . 1 . . . . 53 PHE C . 17456 1 593 . 1 1 53 53 PHE CA C 13 53.008 0.3 . 1 . . . . 53 PHE CA . 17456 1 594 . 1 1 53 53 PHE CB C 13 34.703 0.3 . 1 . . . . 53 PHE CB . 17456 1 595 . 1 1 53 53 PHE CD1 C 13 126.724 0.3 . 3 . . . . 53 PHE CD1 . 17456 1 596 . 1 1 53 53 PHE CD2 C 13 126.724 0.3 . 3 . . . . 53 PHE CD2 . 17456 1 597 . 1 1 53 53 PHE CE1 C 13 126.698 0.3 . 3 . . . . 53 PHE CE1 . 17456 1 598 . 1 1 53 53 PHE CE2 C 13 126.698 0.3 . 3 . . . . 53 PHE CE2 . 17456 1 599 . 1 1 53 53 PHE CZ C 13 122.078 0.3 . 1 . . . . 53 PHE CZ . 17456 1 600 . 1 1 53 53 PHE N N 15 120.210 0.3 . 1 . . . . 53 PHE N . 17456 1 601 . 1 1 54 54 GLN H H 1 7.824 0.020 . 1 . . . . 54 GLN H . 17456 1 602 . 1 1 54 54 GLN HA H 1 4.452 0.020 . 1 . . . . 54 GLN HA . 17456 1 603 . 1 1 54 54 GLN HB2 H 1 1.819 0.020 . 1 . . . . 54 GLN HB2 . 17456 1 604 . 1 1 54 54 GLN HB3 H 1 1.697 0.020 . 1 . . . . 54 GLN HB3 . 17456 1 605 . 1 1 54 54 GLN HG2 H 1 2.160 0.020 . 2 . . . . 54 GLN HG2 . 17456 1 606 . 1 1 54 54 GLN HG3 H 1 2.140 0.020 . 2 . . . . 54 GLN HG3 . 17456 1 607 . 1 1 54 54 GLN HE21 H 1 7.373 0.020 . 1 . . . . 54 GLN HE21 . 17456 1 608 . 1 1 54 54 GLN HE22 H 1 6.733 0.020 . 1 . . . . 54 GLN HE22 . 17456 1 609 . 1 1 54 54 GLN CA C 13 46.896 0.3 . 1 . . . . 54 GLN CA . 17456 1 610 . 1 1 54 54 GLN CB C 13 24.629 0.3 . 1 . . . . 54 GLN CB . 17456 1 611 . 1 1 54 54 GLN CG C 13 28.220 0.3 . 1 . . . . 54 GLN CG . 17456 1 612 . 1 1 54 54 GLN N N 15 121.621 0.3 . 1 . . . . 54 GLN N . 17456 1 613 . 1 1 54 54 GLN NE2 N 15 108.409 0.3 . 1 . . . . 54 GLN NE2 . 17456 1 614 . 1 1 55 55 PRO HA H 1 4.146 0.020 . 1 . . . . 55 PRO HA . 17456 1 615 . 1 1 55 55 PRO HB2 H 1 1.611 0.020 . 2 . . . . 55 PRO HB2 . 17456 1 616 . 1 1 55 55 PRO HB3 H 1 1.516 0.020 . 2 . . . . 55 PRO HB3 . 17456 1 617 . 1 1 55 55 PRO HG2 H 1 1.114 0.020 . 2 . . . . 55 PRO HG2 . 17456 1 618 . 1 1 55 55 PRO HG3 H 1 1.064 0.020 . 2 . . . . 55 PRO HG3 . 17456 1 619 . 1 1 55 55 PRO HD2 H 1 3.395 0.020 . 2 . . . . 55 PRO HD2 . 17456 1 620 . 1 1 55 55 PRO HD3 H 1 2.970 0.020 . 2 . . . . 55 PRO HD3 . 17456 1 621 . 1 1 55 55 PRO C C 13 172.198 0.3 . 1 . . . . 55 PRO C . 17456 1 622 . 1 1 55 55 PRO CA C 13 57.447 0.3 . 1 . . . . 55 PRO CA . 17456 1 623 . 1 1 55 55 PRO CB C 13 26.985 0.3 . 1 . . . . 55 PRO CB . 17456 1 624 . 1 1 55 55 PRO CG C 13 21.715 0.3 . 1 . . . . 55 PRO CG . 17456 1 625 . 1 1 55 55 PRO CD C 13 45.213 0.3 . 1 . . . . 55 PRO CD . 17456 1 626 . 1 1 56 56 THR HA H 1 4.185 0.020 . 1 . . . . 56 THR HA . 17456 1 627 . 1 1 56 56 THR HB H 1 4.293 0.020 . 1 . . . . 56 THR HB . 17456 1 628 . 1 1 56 56 THR HG21 H 1 1.289 0.020 . 1 . . . . 56 THR QG2 . 17456 1 629 . 1 1 56 56 THR HG22 H 1 1.289 0.020 . 1 . . . . 56 THR QG2 . 17456 1 630 . 1 1 56 56 THR HG23 H 1 1.289 0.020 . 1 . . . . 56 THR QG2 . 17456 1 631 . 1 1 56 56 THR CA C 13 59.525 0.3 . 1 . . . . 56 THR CA . 17456 1 632 . 1 1 56 56 THR CB C 13 64.091 0.3 . 1 . . . . 56 THR CB . 17456 1 633 . 1 1 56 56 THR CG2 C 13 16.686 0.3 . 1 . . . . 56 THR CG2 . 17456 1 634 . 1 1 57 57 THR H H 1 8.450 0.020 . 1 . . . . 57 THR H . 17456 1 635 . 1 1 57 57 THR HA H 1 4.604 0.020 . 1 . . . . 57 THR HA . 17456 1 636 . 1 1 57 57 THR HB H 1 4.354 0.020 . 1 . . . . 57 THR HB . 17456 1 637 . 1 1 57 57 THR HG21 H 1 1.149 0.020 . 1 . . . . 57 THR QG2 . 17456 1 638 . 1 1 57 57 THR HG22 H 1 1.149 0.020 . 1 . . . . 57 THR QG2 . 17456 1 639 . 1 1 57 57 THR HG23 H 1 1.149 0.020 . 1 . . . . 57 THR QG2 . 17456 1 640 . 1 1 57 57 THR CA C 13 55.743 0.3 . 1 . . . . 57 THR CA . 17456 1 641 . 1 1 57 57 THR CB C 13 66.564 0.3 . 1 . . . . 57 THR CB . 17456 1 642 . 1 1 57 57 THR CG2 C 13 16.605 0.3 . 1 . . . . 57 THR CG2 . 17456 1 643 . 1 1 57 57 THR N N 15 105.615 0.3 . 1 . . . . 57 THR N . 17456 1 644 . 1 1 58 58 GLY HA2 H 1 4.119 0.020 . 2 . . . . 58 GLY HA2 . 17456 1 645 . 1 1 58 58 GLY HA3 H 1 3.807 0.020 . 2 . . . . 58 GLY HA3 . 17456 1 646 . 1 1 58 58 GLY C C 13 169.696 0.3 . 1 . . . . 58 GLY C . 17456 1 647 . 1 1 58 58 GLY CA C 13 40.200 0.3 . 1 . . . . 58 GLY CA . 17456 1 648 . 1 1 59 59 HIS H H 1 7.659 0.020 . 1 . . . . 59 HIS H . 17456 1 649 . 1 1 59 59 HIS HA H 1 4.806 0.020 . 1 . . . . 59 HIS HA . 17456 1 650 . 1 1 59 59 HIS HB2 H 1 3.436 0.020 . 2 . . . . 59 HIS HB2 . 17456 1 651 . 1 1 59 59 HIS HB3 H 1 3.328 0.020 . 2 . . . . 59 HIS HB3 . 17456 1 652 . 1 1 59 59 HIS HD2 H 1 7.171 0.020 . 1 . . . . 59 HIS HD2 . 17456 1 653 . 1 1 59 59 HIS HE1 H 1 7.774 0.020 . 1 . . . . 59 HIS HE1 . 17456 1 654 . 1 1 59 59 HIS C C 13 171.345 0.3 . 1 . . . . 59 HIS C . 17456 1 655 . 1 1 59 59 HIS CA C 13 52.814 0.3 . 1 . . . . 59 HIS CA . 17456 1 656 . 1 1 59 59 HIS CB C 13 28.018 0.3 . 1 . . . . 59 HIS CB . 17456 1 657 . 1 1 59 59 HIS CD2 C 13 112.435 0.3 . 1 . . . . 59 HIS CD2 . 17456 1 658 . 1 1 59 59 HIS CE1 C 13 128.421 0.3 . 1 . . . . 59 HIS CE1 . 17456 1 659 . 1 1 59 59 HIS N N 15 116.743 0.3 . 1 . . . . 59 HIS N . 17456 1 660 . 1 1 60 60 ARG H H 1 9.427 0.020 . 1 . . . . 60 ARG H . 17456 1 661 . 1 1 60 60 ARG HA H 1 5.415 0.020 . 1 . . . . 60 ARG HA . 17456 1 662 . 1 1 60 60 ARG HB2 H 1 1.512 0.020 . 1 . . . . 60 ARG HB2 . 17456 1 663 . 1 1 60 60 ARG HB3 H 1 1.849 0.020 . 1 . . . . 60 ARG HB3 . 17456 1 664 . 1 1 60 60 ARG HG2 H 1 1.351 0.020 . 2 . . . . 60 ARG HG2 . 17456 1 665 . 1 1 60 60 ARG HG3 H 1 1.263 0.020 . 2 . . . . 60 ARG HG3 . 17456 1 666 . 1 1 60 60 ARG HD2 H 1 2.220 0.020 . 2 . . . . 60 ARG HD2 . 17456 1 667 . 1 1 60 60 ARG HD3 H 1 2.669 0.020 . 2 . . . . 60 ARG HD3 . 17456 1 668 . 1 1 60 60 ARG C C 13 169.441 0.3 . 1 . . . . 60 ARG C . 17456 1 669 . 1 1 60 60 ARG CA C 13 48.686 0.3 . 1 . . . . 60 ARG CA . 17456 1 670 . 1 1 60 60 ARG CB C 13 30.840 0.3 . 1 . . . . 60 ARG CB . 17456 1 671 . 1 1 60 60 ARG CG C 13 22.451 0.3 . 1 . . . . 60 ARG CG . 17456 1 672 . 1 1 60 60 ARG CD C 13 38.020 0.3 . 1 . . . . 60 ARG CD . 17456 1 673 . 1 1 60 60 ARG N N 15 116.292 0.3 . 1 . . . . 60 ARG N . 17456 1 674 . 1 1 61 61 LEU H H 1 9.343 0.020 . 1 . . . . 61 LEU H . 17456 1 675 . 1 1 61 61 LEU HA H 1 5.703 0.020 . 1 . . . . 61 LEU HA . 17456 1 676 . 1 1 61 61 LEU HB2 H 1 1.601 0.020 . 1 . . . . 61 LEU HB2 . 17456 1 677 . 1 1 61 61 LEU HB3 H 1 1.889 0.020 . 1 . . . . 61 LEU HB3 . 17456 1 678 . 1 1 61 61 LEU HG H 1 1.810 0.020 . 1 . . . . 61 LEU HG . 17456 1 679 . 1 1 61 61 LEU HD11 H 1 0.632 0.020 . 1 . . . . 61 LEU QD1 . 17456 1 680 . 1 1 61 61 LEU HD12 H 1 0.632 0.020 . 1 . . . . 61 LEU QD1 . 17456 1 681 . 1 1 61 61 LEU HD13 H 1 0.632 0.020 . 1 . . . . 61 LEU QD1 . 17456 1 682 . 1 1 61 61 LEU HD21 H 1 0.694 0.020 . 1 . . . . 61 LEU QD2 . 17456 1 683 . 1 1 61 61 LEU HD22 H 1 0.694 0.020 . 1 . . . . 61 LEU QD2 . 17456 1 684 . 1 1 61 61 LEU HD23 H 1 0.694 0.020 . 1 . . . . 61 LEU QD2 . 17456 1 685 . 1 1 61 61 LEU C C 13 171.423 0.3 . 1 . . . . 61 LEU C . 17456 1 686 . 1 1 61 61 LEU CA C 13 49.327 0.3 . 1 . . . . 61 LEU CA . 17456 1 687 . 1 1 61 61 LEU CB C 13 41.722 0.3 . 1 . . . . 61 LEU CB . 17456 1 688 . 1 1 61 61 LEU CG C 13 23.059 0.3 . 1 . . . . 61 LEU CG . 17456 1 689 . 1 1 61 61 LEU CD1 C 13 22.831 0.3 . 1 . . . . 61 LEU CD1 . 17456 1 690 . 1 1 61 61 LEU CD2 C 13 22.812 0.3 . 1 . . . . 61 LEU CD2 . 17456 1 691 . 1 1 61 61 LEU N N 15 119.748 0.3 . 1 . . . . 61 LEU N . 17456 1 692 . 1 1 62 62 CYS H H 1 10.116 0.020 . 1 . . . . 62 CYS H . 17456 1 693 . 1 1 62 62 CYS HA H 1 4.926 0.020 . 1 . . . . 62 CYS HA . 17456 1 694 . 1 1 62 62 CYS HB2 H 1 2.532 0.020 . 1 . . . . 62 CYS HB2 . 17456 1 695 . 1 1 62 62 CYS HB3 H 1 2.421 0.020 . 1 . . . . 62 CYS HB3 . 17456 1 696 . 1 1 62 62 CYS C C 13 171.040 0.3 . 1 . . . . 62 CYS C . 17456 1 697 . 1 1 62 62 CYS CA C 13 53.983 0.3 . 1 . . . . 62 CYS CA . 17456 1 698 . 1 1 62 62 CYS CB C 13 26.788 0.3 . 1 . . . . 62 CYS CB . 17456 1 699 . 1 1 62 62 CYS N N 15 126.048 0.3 . 1 . . . . 62 CYS N . 17456 1 700 . 1 1 63 63 SER H H 1 7.531 0.020 . 1 . . . . 63 SER H . 17456 1 701 . 1 1 63 63 SER HA H 1 4.148 0.020 . 1 . . . . 63 SER HA . 17456 1 702 . 1 1 63 63 SER HB2 H 1 3.721 0.020 . 2 . . . . 63 SER HB2 . 17456 1 703 . 1 1 63 63 SER HB3 H 1 3.694 0.020 . 2 . . . . 63 SER HB3 . 17456 1 704 . 1 1 63 63 SER C C 13 171.412 0.3 . 1 . . . . 63 SER C . 17456 1 705 . 1 1 63 63 SER CA C 13 55.482 0.3 . 1 . . . . 63 SER CA . 17456 1 706 . 1 1 63 63 SER CB C 13 56.970 0.3 . 1 . . . . 63 SER CB . 17456 1 707 . 1 1 63 63 SER N N 15 103.779 0.3 . 1 . . . . 63 SER N . 17456 1 708 . 1 1 64 64 VAL H H 1 7.985 0.020 . 1 . . . . 64 VAL H . 17456 1 709 . 1 1 64 64 VAL HA H 1 3.982 0.020 . 1 . . . . 64 VAL HA . 17456 1 710 . 1 1 64 64 VAL HB H 1 1.895 0.020 . 1 . . . . 64 VAL HB . 17456 1 711 . 1 1 64 64 VAL HG11 H 1 0.664 0.020 . 1 . . . . 64 VAL QG1 . 17456 1 712 . 1 1 64 64 VAL HG12 H 1 0.664 0.020 . 1 . . . . 64 VAL QG1 . 17456 1 713 . 1 1 64 64 VAL HG13 H 1 0.664 0.020 . 1 . . . . 64 VAL QG1 . 17456 1 714 . 1 1 64 64 VAL HG21 H 1 0.316 0.020 . 1 . . . . 64 VAL QG2 . 17456 1 715 . 1 1 64 64 VAL HG22 H 1 0.316 0.020 . 1 . . . . 64 VAL QG2 . 17456 1 716 . 1 1 64 64 VAL HG23 H 1 0.316 0.020 . 1 . . . . 64 VAL QG2 . 17456 1 717 . 1 1 64 64 VAL C C 13 171.591 0.3 . 1 . . . . 64 VAL C . 17456 1 718 . 1 1 64 64 VAL CA C 13 58.716 0.3 . 1 . . . . 64 VAL CA . 17456 1 719 . 1 1 64 64 VAL CB C 13 25.540 0.3 . 1 . . . . 64 VAL CB . 17456 1 720 . 1 1 64 64 VAL CG1 C 13 15.990 0.3 . 1 . . . . 64 VAL CG1 . 17456 1 721 . 1 1 64 64 VAL CG2 C 13 14.790 0.3 . 1 . . . . 64 VAL CG2 . 17456 1 722 . 1 1 64 64 VAL N N 15 114.730 0.3 . 1 . . . . 64 VAL N . 17456 1 723 . 1 1 65 65 HIS H H 1 6.407 0.020 . 1 . . . . 65 HIS H . 17456 1 724 . 1 1 65 65 HIS HA H 1 4.702 0.020 . 1 . . . . 65 HIS HA . 17456 1 725 . 1 1 65 65 HIS HB2 H 1 2.441 0.020 . 1 . . . . 65 HIS HB2 . 17456 1 726 . 1 1 65 65 HIS HB3 H 1 2.013 0.020 . 1 . . . . 65 HIS HB3 . 17456 1 727 . 1 1 65 65 HIS HD1 H 1 11.290 0.020 . 1 . . . . 65 HIS HD1 . 17456 1 728 . 1 1 65 65 HIS HD2 H 1 7.824 0.020 . 1 . . . . 65 HIS HD2 . 17456 1 729 . 1 1 65 65 HIS HE1 H 1 8.090 0.020 . 1 . . . . 65 HIS HE1 . 17456 1 730 . 1 1 65 65 HIS C C 13 168.695 0.3 . 1 . . . . 65 HIS C . 17456 1 731 . 1 1 65 65 HIS CA C 13 49.108 0.3 . 1 . . . . 65 HIS CA . 17456 1 732 . 1 1 65 65 HIS CB C 13 23.593 0.3 . 1 . . . . 65 HIS CB . 17456 1 733 . 1 1 65 65 HIS CE1 C 13 135.096 0.3 . 1 . . . . 65 HIS CE1 . 17456 1 734 . 1 1 65 65 HIS N N 15 108.992 0.3 . 1 . . . . 65 HIS N . 17456 1 735 . 1 1 65 65 HIS ND1 N 15 127.022 0.3 . 1 . . . . 65 HIS ND1 . 17456 1 736 . 1 1 66 66 PHE H H 1 7.374 0.020 . 1 . . . . 66 PHE H . 17456 1 737 . 1 1 66 66 PHE HA H 1 4.332 0.020 . 1 . . . . 66 PHE HA . 17456 1 738 . 1 1 66 66 PHE HB2 H 1 2.565 0.020 . 2 . . . . 66 PHE HB2 . 17456 1 739 . 1 1 66 66 PHE HB3 H 1 2.491 0.020 . 2 . . . . 66 PHE HB3 . 17456 1 740 . 1 1 66 66 PHE HD1 H 1 6.862 0.020 . 3 . . . . 66 PHE HD1 . 17456 1 741 . 1 1 66 66 PHE HD2 H 1 6.862 0.020 . 3 . . . . 66 PHE HD2 . 17456 1 742 . 1 1 66 66 PHE HE1 H 1 6.583 0.020 . 3 . . . . 66 PHE HE1 . 17456 1 743 . 1 1 66 66 PHE HE2 H 1 6.583 0.020 . 3 . . . . 66 PHE HE2 . 17456 1 744 . 1 1 66 66 PHE HZ H 1 6.096 0.020 . 1 . . . . 66 PHE HZ . 17456 1 745 . 1 1 66 66 PHE C C 13 170.415 0.3 . 1 . . . . 66 PHE C . 17456 1 746 . 1 1 66 66 PHE CA C 13 51.095 0.3 . 1 . . . . 66 PHE CA . 17456 1 747 . 1 1 66 66 PHE CB C 13 34.655 0.3 . 1 . . . . 66 PHE CB . 17456 1 748 . 1 1 66 66 PHE CD1 C 13 126.215 0.3 . 3 . . . . 66 PHE CD1 . 17456 1 749 . 1 1 66 66 PHE CD2 C 13 126.215 0.3 . 3 . . . . 66 PHE CD2 . 17456 1 750 . 1 1 66 66 PHE CE1 C 13 126.723 0.3 . 3 . . . . 66 PHE CE1 . 17456 1 751 . 1 1 66 66 PHE CE2 C 13 126.723 0.3 . 3 . . . . 66 PHE CE2 . 17456 1 752 . 1 1 66 66 PHE CZ C 13 124.649 0.3 . 1 . . . . 66 PHE CZ . 17456 1 753 . 1 1 66 66 PHE N N 15 115.291 0.3 . 1 . . . . 66 PHE N . 17456 1 754 . 1 1 67 67 GLN H H 1 8.871 0.020 . 1 . . . . 67 GLN H . 17456 1 755 . 1 1 67 67 GLN HA H 1 3.934 0.020 . 1 . . . . 67 GLN HA . 17456 1 756 . 1 1 67 67 GLN HB2 H 1 1.860 0.020 . 1 . . . . 67 GLN HB2 . 17456 1 757 . 1 1 67 67 GLN HB3 H 1 2.055 0.020 . 1 . . . . 67 GLN HB3 . 17456 1 758 . 1 1 67 67 GLN HG2 H 1 2.294 0.020 . 2 . . . . 67 GLN HG2 . 17456 1 759 . 1 1 67 67 GLN HG3 H 1 2.272 0.020 . 2 . . . . 67 GLN HG3 . 17456 1 760 . 1 1 67 67 GLN HE21 H 1 7.500 0.020 . 1 . . . . 67 GLN HE21 . 17456 1 761 . 1 1 67 67 GLN HE22 H 1 6.830 0.020 . 1 . . . . 67 GLN HE22 . 17456 1 762 . 1 1 67 67 GLN C C 13 171.700 0.3 . 1 . . . . 67 GLN C . 17456 1 763 . 1 1 67 67 GLN CA C 13 52.759 0.3 . 1 . . . . 67 GLN CA . 17456 1 764 . 1 1 67 67 GLN CB C 13 23.359 0.3 . 1 . . . . 67 GLN CB . 17456 1 765 . 1 1 67 67 GLN CG C 13 28.384 0.3 . 1 . . . . 67 GLN CG . 17456 1 766 . 1 1 67 67 GLN N N 15 122.948 0.3 . 1 . . . . 67 GLN N . 17456 1 767 . 1 1 67 67 GLN NE2 N 15 108.436 0.3 . 1 . . . . 67 GLN NE2 . 17456 1 768 . 1 1 68 68 GLY H H 1 9.115 0.020 . 1 . . . . 68 GLY H . 17456 1 769 . 1 1 68 68 GLY HA2 H 1 4.214 0.020 . 2 . . . . 68 GLY HA2 . 17456 1 770 . 1 1 68 68 GLY HA3 H 1 3.710 0.020 . 2 . . . . 68 GLY HA3 . 17456 1 771 . 1 1 68 68 GLY C C 13 170.489 0.3 . 1 . . . . 68 GLY C . 17456 1 772 . 1 1 68 68 GLY CA C 13 40.606 0.3 . 1 . . . . 68 GLY CA . 17456 1 773 . 1 1 68 68 GLY N N 15 112.776 0.3 . 1 . . . . 68 GLY N . 17456 1 774 . 1 1 69 69 GLY H H 1 8.806 0.020 . 1 . . . . 69 GLY H . 17456 1 775 . 1 1 69 69 GLY HA2 H 1 3.983 0.020 . 2 . . . . 69 GLY HA2 . 17456 1 776 . 1 1 69 69 GLY HA3 H 1 3.928 0.020 . 2 . . . . 69 GLY HA3 . 17456 1 777 . 1 1 69 69 GLY C C 13 169.031 0.3 . 1 . . . . 69 GLY C . 17456 1 778 . 1 1 69 69 GLY CA C 13 40.956 0.3 . 1 . . . . 69 GLY CA . 17456 1 779 . 1 1 69 69 GLY N N 15 104.018 0.3 . 1 . . . . 69 GLY N . 17456 1 780 . 1 1 70 70 ARG H H 1 7.027 0.020 . 1 . . . . 70 ARG H . 17456 1 781 . 1 1 70 70 ARG HA H 1 4.401 0.020 . 1 . . . . 70 ARG HA . 17456 1 782 . 1 1 70 70 ARG HB2 H 1 1.669 0.020 . 2 . . . . 70 ARG HB2 . 17456 1 783 . 1 1 70 70 ARG HB3 H 1 1.494 0.020 . 2 . . . . 70 ARG HB3 . 17456 1 784 . 1 1 70 70 ARG HG2 H 1 1.425 0.020 . 2 . . . . 70 ARG HG2 . 17456 1 785 . 1 1 70 70 ARG HG3 H 1 1.355 0.020 . 2 . . . . 70 ARG HG3 . 17456 1 786 . 1 1 70 70 ARG HD2 H 1 3.073 0.020 . 2 . . . . 70 ARG HD2 . 17456 1 787 . 1 1 70 70 ARG HD3 H 1 2.975 0.020 . 2 . . . . 70 ARG HD3 . 17456 1 788 . 1 1 70 70 ARG C C 13 168.799 0.3 . 1 . . . . 70 ARG C . 17456 1 789 . 1 1 70 70 ARG CA C 13 50.146 0.3 . 1 . . . . 70 ARG CA . 17456 1 790 . 1 1 70 70 ARG CB C 13 28.502 0.3 . 1 . . . . 70 ARG CB . 17456 1 791 . 1 1 70 70 ARG CG C 13 21.473 0.3 . 1 . . . . 70 ARG CG . 17456 1 792 . 1 1 70 70 ARG CD C 13 38.649 0.3 . 1 . . . . 70 ARG CD . 17456 1 793 . 1 1 70 70 ARG N N 15 110.142 0.3 . 1 . . . . 70 ARG N . 17456 1 794 . 1 1 71 71 LYS H H 1 7.257 0.020 . 1 . . . . 71 LYS H . 17456 1 795 . 1 1 71 71 LYS HA H 1 4.066 0.020 . 1 . . . . 71 LYS HA . 17456 1 796 . 1 1 71 71 LYS HB2 H 1 -0.530 0.020 . 1 . . . . 71 LYS HB2 . 17456 1 797 . 1 1 71 71 LYS HB3 H 1 0.344 0.020 . 1 . . . . 71 LYS HB3 . 17456 1 798 . 1 1 71 71 LYS HG2 H 1 1.161 0.020 . 2 . . . . 71 LYS HG2 . 17456 1 799 . 1 1 71 71 LYS HG3 H 1 0.810 0.020 . 2 . . . . 71 LYS HG3 . 17456 1 800 . 1 1 71 71 LYS HD2 H 1 1.579 0.020 . 2 . . . . 71 LYS HD2 . 17456 1 801 . 1 1 71 71 LYS HD3 H 1 0.747 0.020 . 2 . . . . 71 LYS HD3 . 17456 1 802 . 1 1 71 71 LYS HE2 H 1 2.822 0.020 . 2 . . . . 71 LYS HE2 . 17456 1 803 . 1 1 71 71 LYS HE3 H 1 2.361 0.020 . 2 . . . . 71 LYS HE3 . 17456 1 804 . 1 1 71 71 LYS C C 13 171.312 0.3 . 1 . . . . 71 LYS C . 17456 1 805 . 1 1 71 71 LYS CA C 13 50.524 0.3 . 1 . . . . 71 LYS CA . 17456 1 806 . 1 1 71 71 LYS CB C 13 26.902 0.3 . 1 . . . . 71 LYS CB . 17456 1 807 . 1 1 71 71 LYS CG C 13 18.160 0.3 . 1 . . . . 71 LYS CG . 17456 1 808 . 1 1 71 71 LYS CD C 13 24.161 0.3 . 1 . . . . 71 LYS CD . 17456 1 809 . 1 1 71 71 LYS CE C 13 35.786 0.3 . 1 . . . . 71 LYS CE . 17456 1 810 . 1 1 71 71 LYS N N 15 119.921 0.3 . 1 . . . . 71 LYS N . 17456 1 811 . 1 1 72 72 THR H H 1 8.594 0.020 . 1 . . . . 72 THR H . 17456 1 812 . 1 1 72 72 THR HA H 1 4.686 0.020 . 1 . . . . 72 THR HA . 17456 1 813 . 1 1 72 72 THR HB H 1 4.606 0.020 . 1 . . . . 72 THR HB . 17456 1 814 . 1 1 72 72 THR HG21 H 1 0.989 0.020 . 1 . . . . 72 THR QG2 . 17456 1 815 . 1 1 72 72 THR HG22 H 1 0.989 0.020 . 1 . . . . 72 THR QG2 . 17456 1 816 . 1 1 72 72 THR HG23 H 1 0.989 0.020 . 1 . . . . 72 THR QG2 . 17456 1 817 . 1 1 72 72 THR C C 13 170.800 0.3 . 1 . . . . 72 THR C . 17456 1 818 . 1 1 72 72 THR CA C 13 54.774 0.3 . 1 . . . . 72 THR CA . 17456 1 819 . 1 1 72 72 THR CB C 13 67.951 0.3 . 1 . . . . 72 THR CB . 17456 1 820 . 1 1 72 72 THR CG2 C 13 16.633 0.3 . 1 . . . . 72 THR CG2 . 17456 1 821 . 1 1 72 72 THR N N 15 115.572 0.3 . 1 . . . . 72 THR N . 17456 1 822 . 1 1 73 73 TYR H H 1 7.124 0.020 . 1 . . . . 73 TYR H . 17456 1 823 . 1 1 73 73 TYR HA H 1 4.253 0.020 . 1 . . . . 73 TYR HA . 17456 1 824 . 1 1 73 73 TYR HB2 H 1 3.132 0.020 . 2 . . . . 73 TYR HB2 . 17456 1 825 . 1 1 73 73 TYR HB3 H 1 3.029 0.020 . 2 . . . . 73 TYR HB3 . 17456 1 826 . 1 1 73 73 TYR HD1 H 1 7.137 0.020 . 3 . . . . 73 TYR HD1 . 17456 1 827 . 1 1 73 73 TYR HD2 H 1 7.137 0.020 . 3 . . . . 73 TYR HD2 . 17456 1 828 . 1 1 73 73 TYR HE1 H 1 6.816 0.020 . 3 . . . . 73 TYR HE1 . 17456 1 829 . 1 1 73 73 TYR HE2 H 1 6.816 0.020 . 3 . . . . 73 TYR HE2 . 17456 1 830 . 1 1 73 73 TYR C C 13 171.902 0.3 . 1 . . . . 73 TYR C . 17456 1 831 . 1 1 73 73 TYR CA C 13 55.821 0.3 . 1 . . . . 73 TYR CA . 17456 1 832 . 1 1 73 73 TYR CB C 13 33.150 0.3 . 1 . . . . 73 TYR CB . 17456 1 833 . 1 1 73 73 TYR CD1 C 13 128.328 0.3 . 3 . . . . 73 TYR CD1 . 17456 1 834 . 1 1 73 73 TYR CD2 C 13 128.328 0.3 . 3 . . . . 73 TYR CD2 . 17456 1 835 . 1 1 73 73 TYR CE1 C 13 113.089 0.3 . 3 . . . . 73 TYR CE1 . 17456 1 836 . 1 1 73 73 TYR CE2 C 13 113.089 0.3 . 3 . . . . 73 TYR CE2 . 17456 1 837 . 1 1 73 73 TYR N N 15 105.371 0.3 . 1 . . . . 73 TYR N . 17456 1 838 . 1 1 74 74 THR H H 1 7.673 0.020 . 1 . . . . 74 THR H . 17456 1 839 . 1 1 74 74 THR HA H 1 4.251 0.020 . 1 . . . . 74 THR HA . 17456 1 840 . 1 1 74 74 THR HB H 1 4.097 0.020 . 1 . . . . 74 THR HB . 17456 1 841 . 1 1 74 74 THR HG21 H 1 1.148 0.020 . 1 . . . . 74 THR QG2 . 17456 1 842 . 1 1 74 74 THR HG22 H 1 1.148 0.020 . 1 . . . . 74 THR QG2 . 17456 1 843 . 1 1 74 74 THR HG23 H 1 1.148 0.020 . 1 . . . . 74 THR QG2 . 17456 1 844 . 1 1 74 74 THR C C 13 170.017 0.3 . 1 . . . . 74 THR C . 17456 1 845 . 1 1 74 74 THR CA C 13 57.912 0.3 . 1 . . . . 74 THR CA . 17456 1 846 . 1 1 74 74 THR CB C 13 64.495 0.3 . 1 . . . . 74 THR CB . 17456 1 847 . 1 1 74 74 THR CG2 C 13 16.771 0.3 . 1 . . . . 74 THR CG2 . 17456 1 848 . 1 1 74 74 THR N N 15 103.955 0.3 . 1 . . . . 74 THR N . 17456 1 849 . 1 1 75 75 VAL H H 1 7.705 0.020 . 1 . . . . 75 VAL H . 17456 1 850 . 1 1 75 75 VAL HA H 1 4.182 0.020 . 1 . . . . 75 VAL HA . 17456 1 851 . 1 1 75 75 VAL HB H 1 2.387 0.020 . 1 . . . . 75 VAL HB . 17456 1 852 . 1 1 75 75 VAL HG11 H 1 0.897 0.020 . 1 . . . . 75 VAL QG1 . 17456 1 853 . 1 1 75 75 VAL HG12 H 1 0.897 0.020 . 1 . . . . 75 VAL QG1 . 17456 1 854 . 1 1 75 75 VAL HG13 H 1 0.897 0.020 . 1 . . . . 75 VAL QG1 . 17456 1 855 . 1 1 75 75 VAL HG21 H 1 1.315 0.020 . 1 . . . . 75 VAL QG2 . 17456 1 856 . 1 1 75 75 VAL HG22 H 1 1.315 0.020 . 1 . . . . 75 VAL QG2 . 17456 1 857 . 1 1 75 75 VAL HG23 H 1 1.315 0.020 . 1 . . . . 75 VAL QG2 . 17456 1 858 . 1 1 75 75 VAL C C 13 169.397 0.3 . 1 . . . . 75 VAL C . 17456 1 859 . 1 1 75 75 VAL CA C 13 57.630 0.3 . 1 . . . . 75 VAL CA . 17456 1 860 . 1 1 75 75 VAL CB C 13 25.729 0.3 . 1 . . . . 75 VAL CB . 17456 1 861 . 1 1 75 75 VAL CG1 C 13 15.593 0.3 . 1 . . . . 75 VAL CG1 . 17456 1 862 . 1 1 75 75 VAL CG2 C 13 17.675 0.3 . 1 . . . . 75 VAL CG2 . 17456 1 863 . 1 1 75 75 VAL N N 15 123.608 0.3 . 1 . . . . 75 VAL N . 17456 1 864 . 1 1 76 76 ARG H H 1 8.123 0.020 . 1 . . . . 76 ARG H . 17456 1 865 . 1 1 76 76 ARG HA H 1 4.594 0.020 . 1 . . . . 76 ARG HA . 17456 1 866 . 1 1 76 76 ARG HB2 H 1 2.042 0.020 . 1 . . . . 76 ARG HB2 . 17456 1 867 . 1 1 76 76 ARG HB3 H 1 1.861 0.020 . 1 . . . . 76 ARG HB3 . 17456 1 868 . 1 1 76 76 ARG HG2 H 1 1.609 0.020 . 2 . . . . 76 ARG HG2 . 17456 1 869 . 1 1 76 76 ARG HG3 H 1 1.474 0.020 . 2 . . . . 76 ARG HG3 . 17456 1 870 . 1 1 76 76 ARG HD2 H 1 3.186 0.020 . 2 . . . . 76 ARG HD2 . 17456 1 871 . 1 1 76 76 ARG HD3 H 1 3.158 0.020 . 2 . . . . 76 ARG HD3 . 17456 1 872 . 1 1 76 76 ARG C C 13 171.662 0.3 . 1 . . . . 76 ARG C . 17456 1 873 . 1 1 76 76 ARG CA C 13 51.507 0.3 . 1 . . . . 76 ARG CA . 17456 1 874 . 1 1 76 76 ARG CB C 13 27.941 0.3 . 1 . . . . 76 ARG CB . 17456 1 875 . 1 1 76 76 ARG CG C 13 22.223 0.3 . 1 . . . . 76 ARG CG . 17456 1 876 . 1 1 76 76 ARG CD C 13 38.529 0.3 . 1 . . . . 76 ARG CD . 17456 1 877 . 1 1 76 76 ARG N N 15 116.481 0.3 . 1 . . . . 76 ARG N . 17456 1 878 . 1 1 77 77 VAL H H 1 7.629 0.020 . 1 . . . . 77 VAL H . 17456 1 879 . 1 1 77 77 VAL HA H 1 4.329 0.020 . 1 . . . . 77 VAL HA . 17456 1 880 . 1 1 77 77 VAL HB H 1 1.876 0.020 . 1 . . . . 77 VAL HB . 17456 1 881 . 1 1 77 77 VAL HG11 H 1 1.008 0.020 . 1 . . . . 77 VAL QG1 . 17456 1 882 . 1 1 77 77 VAL HG12 H 1 1.008 0.020 . 1 . . . . 77 VAL QG1 . 17456 1 883 . 1 1 77 77 VAL HG13 H 1 1.008 0.020 . 1 . . . . 77 VAL QG1 . 17456 1 884 . 1 1 77 77 VAL HG21 H 1 0.849 0.020 . 1 . . . . 77 VAL QG2 . 17456 1 885 . 1 1 77 77 VAL HG22 H 1 0.849 0.020 . 1 . . . . 77 VAL QG2 . 17456 1 886 . 1 1 77 77 VAL HG23 H 1 0.849 0.020 . 1 . . . . 77 VAL QG2 . 17456 1 887 . 1 1 77 77 VAL CA C 13 52.958 0.3 . 1 . . . . 77 VAL CA . 17456 1 888 . 1 1 77 77 VAL CB C 13 31.178 0.3 . 1 . . . . 77 VAL CB . 17456 1 889 . 1 1 77 77 VAL CG1 C 13 16.943 0.3 . 1 . . . . 77 VAL CG1 . 17456 1 890 . 1 1 77 77 VAL CG2 C 13 16.134 0.3 . 1 . . . . 77 VAL CG2 . 17456 1 891 . 1 1 77 77 VAL N N 15 113.786 0.3 . 1 . . . . 77 VAL N . 17456 1 892 . 1 1 78 78 PRO HA H 1 3.009 0.020 . 1 . . . . 78 PRO HA . 17456 1 893 . 1 1 78 78 PRO HB2 H 1 1.024 0.020 . 2 . . . . 78 PRO HB2 . 17456 1 894 . 1 1 78 78 PRO HB3 H 1 -0.096 0.020 . 2 . . . . 78 PRO HB3 . 17456 1 895 . 1 1 78 78 PRO HG2 H 1 1.708 0.020 . 2 . . . . 78 PRO HG2 . 17456 1 896 . 1 1 78 78 PRO HG3 H 1 0.671 0.020 . 2 . . . . 78 PRO HG3 . 17456 1 897 . 1 1 78 78 PRO HD2 H 1 2.603 0.020 . 2 . . . . 78 PRO HD2 . 17456 1 898 . 1 1 78 78 PRO HD3 H 1 1.364 0.020 . 2 . . . . 78 PRO HD3 . 17456 1 899 . 1 1 78 78 PRO C C 13 170.009 0.3 . 1 . . . . 78 PRO C . 17456 1 900 . 1 1 78 78 PRO CA C 13 57.013 0.3 . 1 . . . . 78 PRO CA . 17456 1 901 . 1 1 78 78 PRO CB C 13 26.119 0.3 . 1 . . . . 78 PRO CB . 17456 1 902 . 1 1 78 78 PRO CG C 13 20.195 0.3 . 1 . . . . 78 PRO CG . 17456 1 903 . 1 1 78 78 PRO CD C 13 42.714 0.3 . 1 . . . . 78 PRO CD . 17456 1 904 . 1 1 79 79 THR H H 1 7.340 0.020 . 1 . . . . 79 THR H . 17456 1 905 . 1 1 79 79 THR HA H 1 4.527 0.020 . 1 . . . . 79 THR HA . 17456 1 906 . 1 1 79 79 THR HB H 1 4.329 0.020 . 1 . . . . 79 THR HB . 17456 1 907 . 1 1 79 79 THR HG21 H 1 0.942 0.020 . 1 . . . . 79 THR QG2 . 17456 1 908 . 1 1 79 79 THR HG22 H 1 0.942 0.020 . 1 . . . . 79 THR QG2 . 17456 1 909 . 1 1 79 79 THR HG23 H 1 0.942 0.020 . 1 . . . . 79 THR QG2 . 17456 1 910 . 1 1 79 79 THR C C 13 169.231 0.3 . 1 . . . . 79 THR C . 17456 1 911 . 1 1 79 79 THR CA C 13 56.392 0.3 . 1 . . . . 79 THR CA . 17456 1 912 . 1 1 79 79 THR CB C 13 66.561 0.3 . 1 . . . . 79 THR CB . 17456 1 913 . 1 1 79 79 THR CG2 C 13 16.488 0.3 . 1 . . . . 79 THR CG2 . 17456 1 914 . 1 1 79 79 THR N N 15 105.629 0.3 . 1 . . . . 79 THR N . 17456 1 915 . 1 1 80 80 ILE H H 1 7.932 0.020 . 1 . . . . 80 ILE H . 17456 1 916 . 1 1 80 80 ILE HA H 1 3.974 0.020 . 1 . . . . 80 ILE HA . 17456 1 917 . 1 1 80 80 ILE HB H 1 1.425 0.020 . 1 . . . . 80 ILE HB . 17456 1 918 . 1 1 80 80 ILE HG12 H 1 1.199 0.020 . 2 . . . . 80 ILE HG12 . 17456 1 919 . 1 1 80 80 ILE HG13 H 1 0.743 0.020 . 2 . . . . 80 ILE HG13 . 17456 1 920 . 1 1 80 80 ILE HG21 H 1 0.647 0.020 . 1 . . . . 80 ILE QG2 . 17456 1 921 . 1 1 80 80 ILE HG22 H 1 0.647 0.020 . 1 . . . . 80 ILE QG2 . 17456 1 922 . 1 1 80 80 ILE HG23 H 1 0.647 0.020 . 1 . . . . 80 ILE QG2 . 17456 1 923 . 1 1 80 80 ILE HD11 H 1 0.563 0.020 . 1 . . . . 80 ILE QD1 . 17456 1 924 . 1 1 80 80 ILE HD12 H 1 0.563 0.020 . 1 . . . . 80 ILE QD1 . 17456 1 925 . 1 1 80 80 ILE HD13 H 1 0.563 0.020 . 1 . . . . 80 ILE QD1 . 17456 1 926 . 1 1 80 80 ILE CA C 13 56.550 0.3 . 1 . . . . 80 ILE CA . 17456 1 927 . 1 1 80 80 ILE CB C 13 32.946 0.3 . 1 . . . . 80 ILE CB . 17456 1 928 . 1 1 80 80 ILE CG1 C 13 21.674 0.3 . 1 . . . . 80 ILE CG1 . 17456 1 929 . 1 1 80 80 ILE CG2 C 13 12.129 0.3 . 1 . . . . 80 ILE CG2 . 17456 1 930 . 1 1 80 80 ILE CD1 C 13 7.898 0.3 . 1 . . . . 80 ILE CD1 . 17456 1 931 . 1 1 80 80 ILE N N 15 122.484 0.3 . 1 . . . . 80 ILE N . 17456 1 932 . 1 1 81 81 PHE H H 1 8.402 0.020 . 1 . . . . 81 PHE H . 17456 1 933 . 1 1 81 81 PHE HA H 1 4.785 0.020 . 1 . . . . 81 PHE HA . 17456 1 934 . 1 1 81 81 PHE HB2 H 1 3.104 0.020 . 2 . . . . 81 PHE HB2 . 17456 1 935 . 1 1 81 81 PHE HB3 H 1 2.625 0.020 . 2 . . . . 81 PHE HB3 . 17456 1 936 . 1 1 81 81 PHE HD1 H 1 6.924 0.020 . 3 . . . . 81 PHE HD1 . 17456 1 937 . 1 1 81 81 PHE HD2 H 1 6.924 0.020 . 3 . . . . 81 PHE HD2 . 17456 1 938 . 1 1 81 81 PHE HE1 H 1 6.567 0.020 . 3 . . . . 81 PHE HE1 . 17456 1 939 . 1 1 81 81 PHE HE2 H 1 6.567 0.020 . 3 . . . . 81 PHE HE2 . 17456 1 940 . 1 1 81 81 PHE HZ H 1 6.315 0.020 . 1 . . . . 81 PHE HZ . 17456 1 941 . 1 1 81 81 PHE CA C 13 51.965 0.3 . 1 . . . . 81 PHE CA . 17456 1 942 . 1 1 81 81 PHE CB C 13 35.964 0.3 . 1 . . . . 81 PHE CB . 17456 1 943 . 1 1 81 81 PHE CD1 C 13 128.064 0.3 . 3 . . . . 81 PHE CD1 . 17456 1 944 . 1 1 81 81 PHE CD2 C 13 128.220 0.3 . 3 . . . . 81 PHE CD2 . 17456 1 945 . 1 1 81 81 PHE CE1 C 13 124.970 0.3 . 3 . . . . 81 PHE CE1 . 17456 1 946 . 1 1 81 81 PHE CE2 C 13 124.970 0.3 . 3 . . . . 81 PHE CE2 . 17456 1 947 . 1 1 81 81 PHE CZ C 13 123.631 0.3 . 1 . . . . 81 PHE CZ . 17456 1 948 . 1 1 81 81 PHE N N 15 122.784 0.3 . 1 . . . . 81 PHE N . 17456 1 stop_ save_