data_26645 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26645 _Entry.Title ; Backbone 1H, 15N, 13C NMR assignment of the 518-627 fragment of the androgen receptor encompassing N-terminal and DNA Binding domains ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-01 _Entry.Accession_date 2015-09-01 _Entry.Last_release_date 2016-07-15 _Entry.Original_release_date 2016-07-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Bruno Kieffer . . . . 26645 2 Sandra Meyer . . . . 26645 3 Pau 'Perez Escriva' . . . . 26645 4 Ying-Hui Wang . . . . 26645 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26645 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 308 26645 '15N chemical shifts' 104 26645 '1H chemical shifts' 105 26645 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-07-15 . original BMRB . 26645 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26645 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26732902 _Citation.Full_citation . _Citation.Title ; Backbone 1H, 15N, 13C NMR assignment of the 518-627 fragment of the androgen receptor encompassing N-terminal and DNA binding domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 10 _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 175 _Citation.Page_last 178 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sandra Meyer . . . . 26645 1 2 Ying-Hui Wang . . . . 26645 1 3 Pau 'Perez Escriva' . . . . 26645 1 4 Bruno Kieffer . . . . 26645 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26645 _Assembly.ID 1 _Assembly.Name 'single polypeptide chain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AR 1 $AR_NTD_DBD_518-627 A . yes native no no . . . 26645 1 2 ZN 2 $entity_ZN A . no native no no . . . 26645 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AR_NTD_DBD_518-627 _Entity.Sf_category entity _Entity.Sf_framecode AR_NTD_DBD_518-627 _Entity.Entry_ID 26645 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AR_NTD_DBD_518-627 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGCVKSEMGPWMDSYSGP YGDMRLETARDHVLPIDYYF PPQKTCLICGDEASGCHYGA LTCGSCKVFFKRAAEGKQKY LCASRNDCTIDKFRRKNCPS CRLRKCYEAGMTLG ; _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 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . yes UNP E7EVX6_HUMAN . . . . . . . . . . . . . . . . 26645 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'androgene nuclear receptor' 26645 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 1 514 GLY . 26645 1 2 515 ALA . 26645 1 3 516 MET . 26645 1 4 517 GLY . 26645 1 5 518 CYS . 26645 1 6 519 VAL . 26645 1 7 520 LYS . 26645 1 8 521 SER . 26645 1 9 522 GLU . 26645 1 10 523 MET . 26645 1 11 524 GLY . 26645 1 12 525 PRO . 26645 1 13 526 TRP . 26645 1 14 527 MET . 26645 1 15 528 ASP . 26645 1 16 529 SER . 26645 1 17 530 TYR . 26645 1 18 531 SER . 26645 1 19 532 GLY . 26645 1 20 533 PRO . 26645 1 21 534 TYR . 26645 1 22 535 GLY . 26645 1 23 536 ASP . 26645 1 24 537 MET . 26645 1 25 538 ARG . 26645 1 26 539 LEU . 26645 1 27 540 GLU . 26645 1 28 541 THR . 26645 1 29 542 ALA . 26645 1 30 543 ARG . 26645 1 31 544 ASP . 26645 1 32 545 HIS . 26645 1 33 546 VAL . 26645 1 34 547 LEU . 26645 1 35 548 PRO . 26645 1 36 549 ILE . 26645 1 37 550 ASP . 26645 1 38 551 TYR . 26645 1 39 552 TYR . 26645 1 40 553 PHE . 26645 1 41 554 PRO . 26645 1 42 555 PRO . 26645 1 43 556 GLN . 26645 1 44 557 LYS . 26645 1 45 558 THR . 26645 1 46 559 CYS . 26645 1 47 560 LEU . 26645 1 48 561 ILE . 26645 1 49 562 CYS . 26645 1 50 563 GLY . 26645 1 51 564 ASP . 26645 1 52 565 GLU . 26645 1 53 566 ALA . 26645 1 54 567 SER . 26645 1 55 568 GLY . 26645 1 56 569 CYS . 26645 1 57 570 HIS . 26645 1 58 571 TYR . 26645 1 59 572 GLY . 26645 1 60 573 ALA . 26645 1 61 574 LEU . 26645 1 62 575 THR . 26645 1 63 576 CYS . 26645 1 64 577 GLY . 26645 1 65 578 SER . 26645 1 66 579 CYS . 26645 1 67 580 LYS . 26645 1 68 581 VAL . 26645 1 69 582 PHE . 26645 1 70 583 PHE . 26645 1 71 584 LYS . 26645 1 72 585 ARG . 26645 1 73 586 ALA . 26645 1 74 587 ALA . 26645 1 75 588 GLU . 26645 1 76 589 GLY . 26645 1 77 590 LYS . 26645 1 78 591 GLN . 26645 1 79 592 LYS . 26645 1 80 593 TYR . 26645 1 81 594 LEU . 26645 1 82 595 CYS . 26645 1 83 596 ALA . 26645 1 84 597 SER . 26645 1 85 598 ARG . 26645 1 86 599 ASN . 26645 1 87 600 ASP . 26645 1 88 601 CYS . 26645 1 89 602 THR . 26645 1 90 603 ILE . 26645 1 91 604 ASP . 26645 1 92 605 LYS . 26645 1 93 606 PHE . 26645 1 94 607 ARG . 26645 1 95 608 ARG . 26645 1 96 609 LYS . 26645 1 97 610 ASN . 26645 1 98 611 CYS . 26645 1 99 612 PRO . 26645 1 100 613 SER . 26645 1 101 614 CYS . 26645 1 102 615 ARG . 26645 1 103 616 LEU . 26645 1 104 617 ARG . 26645 1 105 618 LYS . 26645 1 106 619 CYS . 26645 1 107 620 TYR . 26645 1 108 621 GLU . 26645 1 109 622 ALA . 26645 1 110 623 GLY . 26645 1 111 624 MET . 26645 1 112 625 THR . 26645 1 113 626 LEU . 26645 1 114 627 GLY . 26645 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 26645 1 . ALA 2 2 26645 1 . MET 3 3 26645 1 . GLY 4 4 26645 1 . CYS 5 5 26645 1 . VAL 6 6 26645 1 . LYS 7 7 26645 1 . SER 8 8 26645 1 . GLU 9 9 26645 1 . MET 10 10 26645 1 . GLY 11 11 26645 1 . PRO 12 12 26645 1 . TRP 13 13 26645 1 . MET 14 14 26645 1 . ASP 15 15 26645 1 . SER 16 16 26645 1 . TYR 17 17 26645 1 . SER 18 18 26645 1 . GLY 19 19 26645 1 . PRO 20 20 26645 1 . TYR 21 21 26645 1 . GLY 22 22 26645 1 . ASP 23 23 26645 1 . MET 24 24 26645 1 . ARG 25 25 26645 1 . LEU 26 26 26645 1 . GLU 27 27 26645 1 . THR 28 28 26645 1 . ALA 29 29 26645 1 . ARG 30 30 26645 1 . ASP 31 31 26645 1 . HIS 32 32 26645 1 . VAL 33 33 26645 1 . LEU 34 34 26645 1 . PRO 35 35 26645 1 . ILE 36 36 26645 1 . ASP 37 37 26645 1 . TYR 38 38 26645 1 . TYR 39 39 26645 1 . PHE 40 40 26645 1 . PRO 41 41 26645 1 . PRO 42 42 26645 1 . GLN 43 43 26645 1 . LYS 44 44 26645 1 . THR 45 45 26645 1 . CYS 46 46 26645 1 . LEU 47 47 26645 1 . ILE 48 48 26645 1 . CYS 49 49 26645 1 . GLY 50 50 26645 1 . ASP 51 51 26645 1 . GLU 52 52 26645 1 . ALA 53 53 26645 1 . SER 54 54 26645 1 . GLY 55 55 26645 1 . CYS 56 56 26645 1 . HIS 57 57 26645 1 . TYR 58 58 26645 1 . GLY 59 59 26645 1 . ALA 60 60 26645 1 . LEU 61 61 26645 1 . THR 62 62 26645 1 . CYS 63 63 26645 1 . GLY 64 64 26645 1 . SER 65 65 26645 1 . CYS 66 66 26645 1 . LYS 67 67 26645 1 . VAL 68 68 26645 1 . PHE 69 69 26645 1 . PHE 70 70 26645 1 . LYS 71 71 26645 1 . ARG 72 72 26645 1 . ALA 73 73 26645 1 . ALA 74 74 26645 1 . GLU 75 75 26645 1 . GLY 76 76 26645 1 . LYS 77 77 26645 1 . GLN 78 78 26645 1 . LYS 79 79 26645 1 . TYR 80 80 26645 1 . LEU 81 81 26645 1 . CYS 82 82 26645 1 . ALA 83 83 26645 1 . SER 84 84 26645 1 . ARG 85 85 26645 1 . ASN 86 86 26645 1 . ASP 87 87 26645 1 . CYS 88 88 26645 1 . THR 89 89 26645 1 . ILE 90 90 26645 1 . ASP 91 91 26645 1 . LYS 92 92 26645 1 . PHE 93 93 26645 1 . ARG 94 94 26645 1 . ARG 95 95 26645 1 . LYS 96 96 26645 1 . ASN 97 97 26645 1 . CYS 98 98 26645 1 . PRO 99 99 26645 1 . SER 100 100 26645 1 . CYS 101 101 26645 1 . ARG 102 102 26645 1 . LEU 103 103 26645 1 . ARG 104 104 26645 1 . LYS 105 105 26645 1 . CYS 106 106 26645 1 . TYR 107 107 26645 1 . GLU 108 108 26645 1 . ALA 109 109 26645 1 . GLY 110 110 26645 1 . MET 111 111 26645 1 . THR 112 112 26645 1 . LEU 113 113 26645 1 . GLY 114 114 26645 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 26645 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 26645 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 26645 2 ZN 'Three letter code' 26645 2 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 ZN $chem_comp_ZN 26645 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 26645 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AR_NTD_DBD_518-627 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26645 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 26645 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AR_NTD_DBD_518-627 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pETM41 . . . 26645 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 26645 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _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=1S/Zn/q+2 InChI InChI 1.03 26645 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 26645 ZN [Zn++] SMILES CACTVS 3.341 26645 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 26645 ZN [Zn+2] SMILES ACDLabs 10.04 26645 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 26645 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26645 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 26645 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26645 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26645 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26645 _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 'AR NTD DBD 518-627' '[U-99% 13C; U-99% 15N]' . . 1 $AR_NTD_DBD_518-627 . . 260 . . uM 40 . . . 26645 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26645 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26645 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26645 _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' 180 . mM 26645 1 pH 6.5 . pH 26645 1 pressure 1 . atm 26645 1 temperature 298 . K 26645 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 26645 _Software.ID 1 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26645 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26645 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 26645 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26645 _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 . . . 26645 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 26645 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26645 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26645 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26645 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26645 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26645 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 26645 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26645 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26645 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26645 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 26645 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'From Spectra resolution cross-checked with CCPNMR values' _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 '3D HNCA' . . . 26645 1 2 '2D 1H-15N HSQC' . . . 26645 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 26645 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA C C 13 177.806 0.000 . . . . . . 515 A C . 26645 1 2 . 1 1 2 2 ALA CA C 13 52.610 0.011 . . . . . . 515 A CA . 26645 1 3 . 1 1 2 2 ALA CB C 13 19.377 0.000 . . . . . . 515 A CB . 26645 1 4 . 1 1 3 3 MET H H 1 8.524 0.003 . . . . . . 516 M HN . 26645 1 5 . 1 1 3 3 MET C C 13 176.767 0.000 . . . . . . 516 M C . 26645 1 6 . 1 1 3 3 MET CA C 13 55.628 0.024 . . . . . . 516 M CA . 26645 1 7 . 1 1 3 3 MET CB C 13 32.767 0.000 . . . . . . 516 M CB . 26645 1 8 . 1 1 3 3 MET N N 15 119.901 0.130 . . . . . . 516 M N . 26645 1 9 . 1 1 4 4 GLY H H 1 8.421 0.003 . . . . . . 517 G HN . 26645 1 10 . 1 1 4 4 GLY C C 13 176.251 0.000 . . . . . . 517 G C . 26645 1 11 . 1 1 4 4 GLY CA C 13 45.433 0.000 . . . . . . 517 G CA . 26645 1 12 . 1 1 4 4 GLY N N 15 110.200 0.009 . . . . . . 517 G N . 26645 1 13 . 1 1 5 5 CYS H H 1 7.817 0.003 . . . . . . 518 C HN . 26645 1 14 . 1 1 5 5 CYS C C 13 174.455 0.000 . . . . . . 518 C C . 26645 1 15 . 1 1 5 5 CYS CA C 13 55.772 0.000 . . . . . . 518 C CA . 26645 1 16 . 1 1 5 5 CYS CB C 13 29.439 0.000 . . . . . . 518 C CB . 26645 1 17 . 1 1 5 5 CYS N N 15 117.643 0.001 . . . . . . 518 C N . 26645 1 18 . 1 1 6 6 VAL H H 1 8.045 0.002 . . . . . . 519 V HN . 26645 1 19 . 1 1 6 6 VAL C C 13 176.085 0.000 . . . . . . 519 V C . 26645 1 20 . 1 1 6 6 VAL CA C 13 62.398 0.000 . . . . . . 519 V CA . 26645 1 21 . 1 1 6 6 VAL CB C 13 32.632 0.000 . . . . . . 519 V CB . 26645 1 22 . 1 1 6 6 VAL N N 15 121.231 0.012 . . . . . . 519 V N . 26645 1 23 . 1 1 7 7 LYS H H 1 8.419 0.003 . . . . . . 520 K HN . 26645 1 24 . 1 1 7 7 LYS C C 13 176.497 0.000 . . . . . . 520 K C . 26645 1 25 . 1 1 7 7 LYS CA C 13 56.529 0.000 . . . . . . 520 K CA . 26645 1 26 . 1 1 7 7 LYS CB C 13 33.022 0.000 . . . . . . 520 K CB . 26645 1 27 . 1 1 7 7 LYS N N 15 125.545 0.027 . . . . . . 520 K N . 26645 1 28 . 1 1 8 8 SER H H 1 8.318 0.003 . . . . . . 521 S HN . 26645 1 29 . 1 1 8 8 SER C C 13 174.561 0.000 . . . . . . 521 S C . 26645 1 30 . 1 1 8 8 SER CA C 13 58.500 0.011 . . . . . . 521 S CA . 26645 1 31 . 1 1 8 8 SER CB C 13 63.817 0.000 . . . . . . 521 S CB . 26645 1 32 . 1 1 8 8 SER N N 15 117.200 0.027 . . . . . . 521 S N . 26645 1 33 . 1 1 9 9 GLU H H 1 8.499 0.003 . . . . . . 522 E HN . 26645 1 34 . 1 1 9 9 GLU C C 13 176.492 0.000 . . . . . . 522 E C . 26645 1 35 . 1 1 9 9 GLU CA C 13 56.683 0.004 . . . . . . 522 E CA . 26645 1 36 . 1 1 9 9 GLU CB C 13 30.200 0.000 . . . . . . 522 E CB . 26645 1 37 . 1 1 9 9 GLU N N 15 122.770 0.021 . . . . . . 522 E N . 26645 1 38 . 1 1 10 10 MET H H 1 8.304 0.002 . . . . . . 523 M HN . 26645 1 39 . 1 1 10 10 MET C C 13 176.107 0.000 . . . . . . 523 M C . 26645 1 40 . 1 1 10 10 MET CA C 13 55.404 0.000 . . . . . . 523 M CA . 26645 1 41 . 1 1 10 10 MET CB C 13 33.106 0.000 . . . . . . 523 M CB . 26645 1 42 . 1 1 10 10 MET N N 15 120.385 0.080 . . . . . . 523 M N . 26645 1 43 . 1 1 11 11 GLY H H 1 7.869 0.002 . . . . . . 524 G HN . 26645 1 44 . 1 1 11 11 GLY CA C 13 44.743 0.000 . . . . . . 524 G CA . 26645 1 45 . 1 1 11 11 GLY N N 15 109.484 0.017 . . . . . . 524 G N . 26645 1 46 . 1 1 12 12 PRO C C 13 176.678 0.000 . . . . . . 525 P C . 26645 1 47 . 1 1 12 12 PRO CA C 13 63.517 0.006 . . . . . . 525 P CA . 26645 1 48 . 1 1 12 12 PRO CB C 13 31.664 0.000 . . . . . . 525 P CB . 26645 1 49 . 1 1 13 13 TRP H H 1 7.838 0.003 . . . . . . 526 W HN . 26645 1 50 . 1 1 13 13 TRP HE1 H 1 10.182 0.000 . . . . . . 526 W HE1 . 26645 1 51 . 1 1 13 13 TRP C C 13 176.333 0.000 . . . . . . 526 W C . 26645 1 52 . 1 1 13 13 TRP CA C 13 57.566 0.023 . . . . . . 526 W CA . 26645 1 53 . 1 1 13 13 TRP CB C 13 28.879 0.000 . . . . . . 526 W CB . 26645 1 54 . 1 1 13 13 TRP N N 15 119.741 0.025 . . . . . . 526 W N . 26645 1 55 . 1 1 14 14 MET H H 1 7.758 0.003 . . . . . . 527 M HN . 26645 1 56 . 1 1 14 14 MET C C 13 175.742 0.000 . . . . . . 527 M C . 26645 1 57 . 1 1 14 14 MET CA C 13 55.529 0.000 . . . . . . 527 M CA . 26645 1 58 . 1 1 14 14 MET CB C 13 32.913 0.007 . . . . . . 527 M CB . 26645 1 59 . 1 1 14 14 MET N N 15 121.502 0.008 . . . . . . 527 M N . 26645 1 60 . 1 1 15 15 ASP H H 1 8.128 0.002 . . . . . . 528 D HN . 26645 1 61 . 1 1 15 15 ASP C C 13 176.340 0.000 . . . . . . 528 D C . 26645 1 62 . 1 1 15 15 ASP CA C 13 54.838 0.000 . . . . . . 528 D CA . 26645 1 63 . 1 1 15 15 ASP CB C 13 41.213 0.000 . . . . . . 528 D CB . 26645 1 64 . 1 1 15 15 ASP N N 15 120.960 0.025 . . . . . . 528 D N . 26645 1 65 . 1 1 16 16 SER H H 1 8.046 0.002 . . . . . . 529 S HN . 26645 1 66 . 1 1 16 16 SER C C 13 174.184 0.000 . . . . . . 529 S C . 26645 1 67 . 1 1 16 16 SER CA C 13 58.535 0.000 . . . . . . 529 S CA . 26645 1 68 . 1 1 16 16 SER CB C 13 63.749 0.000 . . . . . . 529 S CB . 26645 1 69 . 1 1 16 16 SER N N 15 114.766 0.013 . . . . . . 529 S N . 26645 1 70 . 1 1 17 17 TYR H H 1 8.144 0.004 . . . . . . 530 Y HN . 26645 1 71 . 1 1 17 17 TYR C C 13 175.721 0.000 . . . . . . 530 Y C . 26645 1 72 . 1 1 17 17 TYR CA C 13 55.781 0.000 . . . . . . 530 Y CA . 26645 1 73 . 1 1 17 17 TYR CB C 13 38.828 0.000 . . . . . . 530 Y CB . 26645 1 74 . 1 1 17 17 TYR N N 15 122.316 0.092 . . . . . . 530 Y N . 26645 1 75 . 1 1 18 18 SER H H 1 8.159 0.003 . . . . . . 531 S HN . 26645 1 76 . 1 1 18 18 SER C C 13 174.174 0.000 . . . . . . 531 S C . 26645 1 77 . 1 1 18 18 SER CA C 13 58.014 0.024 . . . . . . 531 S CA . 26645 1 78 . 1 1 18 18 SER CB C 13 64.063 0.000 . . . . . . 531 S CB . 26645 1 79 . 1 1 18 18 SER N N 15 118.129 0.016 . . . . . . 531 S N . 26645 1 80 . 1 1 19 19 GLY H H 1 7.442 0.003 . . . . . . 532 G HN . 26645 1 81 . 1 1 19 19 GLY CA C 13 44.802 0.000 . . . . . . 532 G CA . 26645 1 82 . 1 1 19 19 GLY N N 15 109.987 0.005 . . . . . . 532 G N . 26645 1 83 . 1 1 20 20 PRO C C 13 177.045 0.000 . . . . . . 533 P C . 26645 1 84 . 1 1 20 20 PRO CA C 13 63.548 0.000 . . . . . . 533 P CA . 26645 1 85 . 1 1 20 20 PRO CB C 13 31.798 0.000 . . . . . . 533 P CB . 26645 1 86 . 1 1 21 21 TYR H H 1 8.208 0.002 . . . . . . 534 Y HN . 26645 1 87 . 1 1 21 21 TYR C C 13 176.427 0.000 . . . . . . 534 Y C . 26645 1 88 . 1 1 21 21 TYR CA C 13 57.710 0.026 . . . . . . 534 Y CA . 26645 1 89 . 1 1 21 21 TYR CB C 13 38.432 0.000 . . . . . . 534 Y CB . 26645 1 90 . 1 1 21 21 TYR N N 15 119.636 0.232 . . . . . . 534 Y N . 26645 1 91 . 1 1 22 22 GLY H H 1 8.055 0.002 . . . . . . 535 G HN . 26645 1 92 . 1 1 22 22 GLY C C 13 173.812 0.000 . . . . . . 535 G C . 26645 1 93 . 1 1 22 22 GLY CA C 13 45.593 0.016 . . . . . . 535 G CA . 26645 1 94 . 1 1 22 22 GLY N N 15 109.640 0.022 . . . . . . 535 G N . 26645 1 95 . 1 1 23 23 ASP H H 1 8.169 0.002 . . . . . . 536 D HN . 26645 1 96 . 1 1 23 23 ASP C C 13 176.462 0.000 . . . . . . 536 D C . 26645 1 97 . 1 1 23 23 ASP CA C 13 54.323 0.009 . . . . . . 536 D CA . 26645 1 98 . 1 1 23 23 ASP CB C 13 41.147 0.000 . . . . . . 536 D CB . 26645 1 99 . 1 1 23 23 ASP N N 15 120.329 0.019 . . . . . . 536 D N . 26645 1 100 . 1 1 24 24 MET H H 1 8.294 0.002 . . . . . . 537 M HN . 26645 1 101 . 1 1 24 24 MET C C 13 176.366 0.000 . . . . . . 537 M C . 26645 1 102 . 1 1 24 24 MET CA C 13 55.980 0.000 . . . . . . 537 M CA . 26645 1 103 . 1 1 24 24 MET CB C 13 32.425 0.000 . . . . . . 537 M CB . 26645 1 104 . 1 1 24 24 MET N N 15 120.962 0.042 . . . . . . 537 M N . 26645 1 105 . 1 1 25 25 ARG H H 1 8.279 0.005 . . . . . . 538 R HN . 26645 1 106 . 1 1 25 25 ARG C C 13 176.394 0.000 . . . . . . 538 R C . 26645 1 107 . 1 1 25 25 ARG CA C 13 56.493 0.002 . . . . . . 538 R CA . 26645 1 108 . 1 1 25 25 ARG CB C 13 30.435 0.000 . . . . . . 538 R CB . 26645 1 109 . 1 1 25 25 ARG N N 15 121.372 0.035 . . . . . . 538 R N . 26645 1 110 . 1 1 26 26 LEU H H 1 8.156 0.003 . . . . . . 539 L HN . 26645 1 111 . 1 1 26 26 LEU C C 13 177.599 0.000 . . . . . . 539 L C . 26645 1 112 . 1 1 26 26 LEU CA C 13 55.370 0.000 . . . . . . 539 L CA . 26645 1 113 . 1 1 26 26 LEU CB C 13 42.313 0.000 . . . . . . 539 L CB . 26645 1 114 . 1 1 26 26 LEU N N 15 122.413 0.014 . . . . . . 539 L N . 26645 1 115 . 1 1 27 27 GLU H H 1 8.444 0.017 . . . . . . 540 E HN . 26645 1 116 . 1 1 27 27 GLU C C 13 176.795 0.000 . . . . . . 540 E C . 26645 1 117 . 1 1 27 27 GLU CA C 13 57.083 0.000 . . . . . . 540 E CA . 26645 1 118 . 1 1 27 27 GLU CB C 13 30.122 0.000 . . . . . . 540 E CB . 26645 1 119 . 1 1 27 27 GLU N N 15 121.352 0.178 . . . . . . 540 E N . 26645 1 120 . 1 1 28 28 THR H H 1 8.007 0.002 . . . . . . 541 T HN . 26645 1 121 . 1 1 28 28 THR C C 13 174.461 0.000 . . . . . . 541 T C . 26645 1 122 . 1 1 28 28 THR CA C 13 61.995 0.000 . . . . . . 541 T CA . 26645 1 123 . 1 1 28 28 THR CB C 13 69.788 0.000 . . . . . . 541 T CB . 26645 1 124 . 1 1 28 28 THR N N 15 113.935 0.020 . . . . . . 541 T N . 26645 1 125 . 1 1 29 29 ALA H H 1 8.201 0.002 . . . . . . 542 A HN . 26645 1 126 . 1 1 29 29 ALA C C 13 177.769 0.000 . . . . . . 542 A C . 26645 1 127 . 1 1 29 29 ALA CA C 13 52.779 0.033 . . . . . . 542 A CA . 26645 1 128 . 1 1 29 29 ALA CB C 13 19.175 0.000 . . . . . . 542 A CB . 26645 1 129 . 1 1 29 29 ALA N N 15 125.933 0.027 . . . . . . 542 A N . 26645 1 130 . 1 1 30 30 ARG H H 1 8.184 0.002 . . . . . . 543 R HN . 26645 1 131 . 1 1 30 30 ARG C C 13 176.083 0.000 . . . . . . 543 R C . 26645 1 132 . 1 1 30 30 ARG CA C 13 56.322 0.000 . . . . . . 543 R CA . 26645 1 133 . 1 1 30 30 ARG CB C 13 30.794 0.000 . . . . . . 543 R CB . 26645 1 134 . 1 1 30 30 ARG N N 15 119.718 0.029 . . . . . . 543 R N . 26645 1 135 . 1 1 31 31 ASP H H 1 8.206 0.003 . . . . . . 544 D HN . 26645 1 136 . 1 1 31 31 ASP C C 13 176.317 0.000 . . . . . . 544 D C . 26645 1 137 . 1 1 31 31 ASP CA C 13 54.492 0.000 . . . . . . 544 D CA . 26645 1 138 . 1 1 31 31 ASP CB C 13 41.173 0.000 . . . . . . 544 D CB . 26645 1 139 . 1 1 31 31 ASP N N 15 119.881 0.028 . . . . . . 544 D N . 26645 1 140 . 1 1 32 32 HIS H H 1 8.302 0.004 . . . . . . 545 H HN . 26645 1 141 . 1 1 32 32 HIS C C 13 174.610 0.000 . . . . . . 545 H C . 26645 1 142 . 1 1 32 32 HIS CA C 13 58.314 0.015 . . . . . . 545 H CA . 26645 1 143 . 1 1 32 32 HIS CB C 13 28.185 0.000 . . . . . . 545 H CB . 26645 1 144 . 1 1 32 32 HIS N N 15 120.380 0.034 . . . . . . 545 H N . 26645 1 145 . 1 1 33 33 VAL H H 1 8.262 0.003 . . . . . . 546 V HN . 26645 1 146 . 1 1 33 33 VAL C C 13 175.749 0.000 . . . . . . 546 V C . 26645 1 147 . 1 1 33 33 VAL CA C 13 62.441 0.000 . . . . . . 546 V CA . 26645 1 148 . 1 1 33 33 VAL CB C 13 32.666 0.005 . . . . . . 546 V CB . 26645 1 149 . 1 1 33 33 VAL N N 15 122.896 0.018 . . . . . . 546 V N . 26645 1 150 . 1 1 34 34 LEU H H 1 8.291 0.003 . . . . . . 547 L HN . 26645 1 151 . 1 1 34 34 LEU CA C 13 52.819 0.000 . . . . . . 547 L CA . 26645 1 152 . 1 1 34 34 LEU N N 15 127.160 0.018 . . . . . . 547 L N . 26645 1 153 . 1 1 35 35 PRO C C 13 177.058 0.000 . . . . . . 548 P C . 26645 1 154 . 1 1 35 35 PRO CA C 13 62.986 0.021 . . . . . . 548 P CA . 26645 1 155 . 1 1 35 35 PRO CB C 13 32.005 0.000 . . . . . . 548 P CB . 26645 1 156 . 1 1 36 36 ILE H H 1 8.109 0.001 . . . . . . 549 I HN . 26645 1 157 . 1 1 36 36 ILE C C 13 175.825 0.000 . . . . . . 549 I C . 26645 1 158 . 1 1 36 36 ILE CA C 13 61.774 0.015 . . . . . . 549 I CA . 26645 1 159 . 1 1 36 36 ILE CB C 13 38.845 0.000 . . . . . . 549 I CB . 26645 1 160 . 1 1 36 36 ILE N N 15 119.962 0.024 . . . . . . 549 I N . 26645 1 161 . 1 1 37 37 ASP H H 1 8.208 0.002 . . . . . . 550 D HN . 26645 1 162 . 1 1 37 37 ASP C C 13 175.687 0.000 . . . . . . 550 D C . 26645 1 163 . 1 1 37 37 ASP CA C 13 54.033 0.037 . . . . . . 550 D CA . 26645 1 164 . 1 1 37 37 ASP CB C 13 40.921 0.000 . . . . . . 550 D CB . 26645 1 165 . 1 1 37 37 ASP N N 15 121.734 0.014 . . . . . . 550 D N . 26645 1 166 . 1 1 38 38 TYR H H 1 7.819 0.003 . . . . . . 551 Y HN . 26645 1 167 . 1 1 38 38 TYR C C 13 174.975 0.000 . . . . . . 551 Y C . 26645 1 168 . 1 1 38 38 TYR CA C 13 58.466 0.016 . . . . . . 551 Y CA . 26645 1 169 . 1 1 38 38 TYR CB C 13 39.008 0.000 . . . . . . 551 Y CB . 26645 1 170 . 1 1 38 38 TYR N N 15 120.073 0.011 . . . . . . 551 Y N . 26645 1 171 . 1 1 39 39 TYR H H 1 7.856 0.003 . . . . . . 552 Y HN . 26645 1 172 . 1 1 39 39 TYR C C 13 174.263 0.000 . . . . . . 552 Y C . 26645 1 173 . 1 1 39 39 TYR CA C 13 57.862 0.014 . . . . . . 552 Y CA . 26645 1 174 . 1 1 39 39 TYR CB C 13 39.057 0.000 . . . . . . 552 Y CB . 26645 1 175 . 1 1 39 39 TYR N N 15 121.303 0.019 . . . . . . 552 Y N . 26645 1 176 . 1 1 40 40 PHE H H 1 7.825 0.003 . . . . . . 553 F HN . 26645 1 177 . 1 1 40 40 PHE CA C 13 54.997 0.000 . . . . . . 553 F CA . 26645 1 178 . 1 1 40 40 PHE N N 15 123.643 0.023 . . . . . . 553 F N . 26645 1 179 . 1 1 42 42 PRO C C 13 177.087 0.000 . . . . . . 555 P C . 26645 1 180 . 1 1 42 42 PRO CA C 13 63.296 0.022 . . . . . . 555 P CA . 26645 1 181 . 1 1 42 42 PRO CB C 13 31.998 0.000 . . . . . . 555 P CB . 26645 1 182 . 1 1 43 43 GLN H H 1 8.489 0.002 . . . . . . 556 Q HN . 26645 1 183 . 1 1 43 43 GLN C C 13 175.861 0.000 . . . . . . 556 Q C . 26645 1 184 . 1 1 43 43 GLN CA C 13 56.123 0.001 . . . . . . 556 Q CA . 26645 1 185 . 1 1 43 43 GLN CB C 13 29.333 0.000 . . . . . . 556 Q CB . 26645 1 186 . 1 1 43 43 GLN N N 15 119.680 0.026 . . . . . . 556 Q N . 26645 1 187 . 1 1 44 44 LYS H H 1 8.472 0.004 . . . . . . 557 K HN . 26645 1 188 . 1 1 44 44 LYS C C 13 176.143 0.000 . . . . . . 557 K C . 26645 1 189 . 1 1 44 44 LYS CA C 13 55.565 0.002 . . . . . . 557 K CA . 26645 1 190 . 1 1 44 44 LYS CB C 13 33.576 0.000 . . . . . . 557 K CB . 26645 1 191 . 1 1 44 44 LYS N N 15 121.744 0.129 . . . . . . 557 K N . 26645 1 192 . 1 1 45 45 THR H H 1 7.873 0.003 . . . . . . 558 T HN . 26645 1 193 . 1 1 45 45 THR C C 13 172.639 0.000 . . . . . . 558 T C . 26645 1 194 . 1 1 45 45 THR CA C 13 60.772 0.003 . . . . . . 558 T CA . 26645 1 195 . 1 1 45 45 THR CB C 13 71.263 0.000 . . . . . . 558 T CB . 26645 1 196 . 1 1 45 45 THR N N 15 114.947 0.016 . . . . . . 558 T N . 26645 1 197 . 1 1 46 46 CYS H H 1 9.353 0.002 . . . . . . 559 C HN . 26645 1 198 . 1 1 46 46 CYS C C 13 177.834 0.000 . . . . . . 559 C C . 26645 1 199 . 1 1 46 46 CYS CA C 13 59.419 0.003 . . . . . . 559 C CA . 26645 1 200 . 1 1 46 46 CYS CB C 13 30.724 0.000 . . . . . . 559 C CB . 26645 1 201 . 1 1 46 46 CYS N N 15 123.684 0.034 . . . . . . 559 C N . 26645 1 202 . 1 1 47 47 LEU H H 1 8.777 0.002 . . . . . . 560 L HN . 26645 1 203 . 1 1 47 47 LEU C C 13 176.071 0.000 . . . . . . 560 L C . 26645 1 204 . 1 1 47 47 LEU CA C 13 57.226 0.028 . . . . . . 560 L CA . 26645 1 205 . 1 1 47 47 LEU CB C 13 42.720 0.000 . . . . . . 560 L CB . 26645 1 206 . 1 1 47 47 LEU N N 15 132.470 0.041 . . . . . . 560 L N . 26645 1 207 . 1 1 48 48 ILE H H 1 9.146 0.003 . . . . . . 561 I HN . 26645 1 208 . 1 1 48 48 ILE C C 13 176.391 0.000 . . . . . . 561 I C . 26645 1 209 . 1 1 48 48 ILE CA C 13 62.909 0.012 . . . . . . 561 I CA . 26645 1 210 . 1 1 48 48 ILE CB C 13 35.932 0.000 . . . . . . 561 I CB . 26645 1 211 . 1 1 48 48 ILE N N 15 120.985 0.030 . . . . . . 561 I N . 26645 1 212 . 1 1 49 49 CYS H H 1 8.342 0.004 . . . . . . 562 C HN . 26645 1 213 . 1 1 49 49 CYS C C 13 175.997 0.000 . . . . . . 562 C C . 26645 1 214 . 1 1 49 49 CYS CA C 13 58.019 0.004 . . . . . . 562 C CA . 26645 1 215 . 1 1 49 49 CYS CB C 13 34.493 0.000 . . . . . . 562 C CB . 26645 1 216 . 1 1 49 49 CYS N N 15 116.573 0.008 . . . . . . 562 C N . 26645 1 217 . 1 1 50 50 GLY H H 1 7.807 0.003 . . . . . . 563 G HN . 26645 1 218 . 1 1 50 50 GLY C C 13 173.888 0.000 . . . . . . 563 G C . 26645 1 219 . 1 1 50 50 GLY CA C 13 46.400 0.007 . . . . . . 563 G CA . 26645 1 220 . 1 1 50 50 GLY N N 15 110.515 0.022 . . . . . . 563 G N . 26645 1 221 . 1 1 51 51 ASP H H 1 8.757 0.002 . . . . . . 564 D HN . 26645 1 222 . 1 1 51 51 ASP C C 13 173.914 0.000 . . . . . . 564 D C . 26645 1 223 . 1 1 51 51 ASP CA C 13 53.202 0.011 . . . . . . 564 D CA . 26645 1 224 . 1 1 51 51 ASP CB C 13 42.395 0.000 . . . . . . 564 D CB . 26645 1 225 . 1 1 51 51 ASP N N 15 121.831 0.125 . . . . . . 564 D N . 26645 1 226 . 1 1 52 52 GLU H H 1 8.886 0.000 . . . . . . 565 E HN . 26645 1 227 . 1 1 52 52 GLU C C 13 176.161 0.000 . . . . . . 565 E C . 26645 1 228 . 1 1 52 52 GLU CA C 13 57.663 0.013 . . . . . . 565 E CA . 26645 1 229 . 1 1 52 52 GLU CB C 13 29.824 0.000 . . . . . . 565 E CB . 26645 1 230 . 1 1 52 52 GLU N N 15 121.980 0.148 . . . . . . 565 E N . 26645 1 231 . 1 1 53 53 ALA H H 1 8.280 0.002 . . . . . . 566 A HN . 26645 1 232 . 1 1 53 53 ALA C C 13 176.701 0.000 . . . . . . 566 A C . 26645 1 233 . 1 1 53 53 ALA CA C 13 51.564 0.021 . . . . . . 566 A CA . 26645 1 234 . 1 1 53 53 ALA CB C 13 19.519 0.000 . . . . . . 566 A CB . 26645 1 235 . 1 1 53 53 ALA N N 15 126.588 0.039 . . . . . . 566 A N . 26645 1 236 . 1 1 54 54 SER H H 1 9.153 0.003 . . . . . . 567 S HN . 26645 1 237 . 1 1 54 54 SER C C 13 174.820 0.000 . . . . . . 567 S C . 26645 1 238 . 1 1 54 54 SER CA C 13 57.381 0.033 . . . . . . 567 S CA . 26645 1 239 . 1 1 54 54 SER CB C 13 64.725 0.000 . . . . . . 567 S CB . 26645 1 240 . 1 1 54 54 SER N N 15 114.751 0.025 . . . . . . 567 S N . 26645 1 241 . 1 1 55 55 GLY H H 1 7.619 0.002 . . . . . . 568 G HN . 26645 1 242 . 1 1 55 55 GLY C C 13 175.827 0.000 . . . . . . 568 G C . 26645 1 243 . 1 1 55 55 GLY CA C 13 44.564 0.007 . . . . . . 568 G CA . 26645 1 244 . 1 1 55 55 GLY N N 15 108.793 0.033 . . . . . . 568 G N . 26645 1 245 . 1 1 56 56 CYS H H 1 8.138 0.000 . . . . . . 569 C HN . 26645 1 246 . 1 1 56 56 CYS C C 13 173.928 0.000 . . . . . . 569 C C . 26645 1 247 . 1 1 56 56 CYS CA C 13 57.639 0.050 . . . . . . 569 C CA . 26645 1 248 . 1 1 56 56 CYS CB C 13 26.345 0.000 . . . . . . 569 C CB . 26645 1 249 . 1 1 56 56 CYS N N 15 118.992 0.000 . . . . . . 569 C N . 26645 1 250 . 1 1 57 57 HIS H H 1 8.873 0.003 . . . . . . 570 H HN . 26645 1 251 . 1 1 57 57 HIS C C 13 173.816 0.000 . . . . . . 570 H C . 26645 1 252 . 1 1 57 57 HIS CA C 13 55.029 0.013 . . . . . . 570 H CA . 26645 1 253 . 1 1 57 57 HIS CB C 13 31.710 0.000 . . . . . . 570 H CB . 26645 1 254 . 1 1 57 57 HIS N N 15 126.551 0.081 . . . . . . 570 H N . 26645 1 255 . 1 1 58 58 TYR H H 1 8.773 0.002 . . . . . . 571 Y HN . 26645 1 256 . 1 1 58 58 TYR C C 13 174.642 0.000 . . . . . . 571 Y C . 26645 1 257 . 1 1 58 58 TYR CA C 13 58.649 0.024 . . . . . . 571 Y CA . 26645 1 258 . 1 1 58 58 TYR CB C 13 35.178 0.000 . . . . . . 571 Y CB . 26645 1 259 . 1 1 58 58 TYR N N 15 118.016 0.025 . . . . . . 571 Y N . 26645 1 260 . 1 1 59 59 GLY H H 1 8.064 0.002 . . . . . . 572 G HN . 26645 1 261 . 1 1 59 59 GLY C C 13 174.477 0.000 . . . . . . 572 G C . 26645 1 262 . 1 1 59 59 GLY CA C 13 44.721 0.007 . . . . . . 572 G CA . 26645 1 263 . 1 1 59 59 GLY N N 15 100.813 0.019 . . . . . . 572 G N . 26645 1 264 . 1 1 60 60 ALA H H 1 7.775 0.003 . . . . . . 573 A HN . 26645 1 265 . 1 1 60 60 ALA C C 13 175.293 0.000 . . . . . . 573 A C . 26645 1 266 . 1 1 60 60 ALA CA C 13 50.679 0.007 . . . . . . 573 A CA . 26645 1 267 . 1 1 60 60 ALA CB C 13 23.023 0.000 . . . . . . 573 A CB . 26645 1 268 . 1 1 60 60 ALA N N 15 122.091 0.031 . . . . . . 573 A N . 26645 1 269 . 1 1 61 61 LEU H H 1 8.039 0.002 . . . . . . 574 L HN . 26645 1 270 . 1 1 61 61 LEU C C 13 175.214 0.000 . . . . . . 574 L C . 26645 1 271 . 1 1 61 61 LEU CA C 13 55.790 0.039 . . . . . . 574 L CA . 26645 1 272 . 1 1 61 61 LEU CB C 13 41.820 0.000 . . . . . . 574 L CB . 26645 1 273 . 1 1 61 61 LEU N N 15 124.495 0.039 . . . . . . 574 L N . 26645 1 274 . 1 1 62 62 THR H H 1 8.491 0.003 . . . . . . 575 T HN . 26645 1 275 . 1 1 62 62 THR C C 13 175.143 0.000 . . . . . . 575 T C . 26645 1 276 . 1 1 62 62 THR CA C 13 59.400 0.017 . . . . . . 575 T CA . 26645 1 277 . 1 1 62 62 THR CB C 13 74.537 0.000 . . . . . . 575 T CB . 26645 1 278 . 1 1 62 62 THR N N 15 116.116 0.029 . . . . . . 575 T N . 26645 1 279 . 1 1 63 63 CYS H H 1 9.211 0.004 . . . . . . 576 C HN . 26645 1 280 . 1 1 63 63 CYS C C 13 176.806 0.000 . . . . . . 576 C C . 26645 1 281 . 1 1 63 63 CYS CA C 13 57.746 0.072 . . . . . . 576 C CA . 26645 1 282 . 1 1 63 63 CYS CB C 13 33.035 0.000 . . . . . . 576 C CB . 26645 1 283 . 1 1 63 63 CYS N N 15 117.275 0.033 . . . . . . 576 C N . 26645 1 284 . 1 1 64 64 GLY H H 1 9.084 0.004 . . . . . . 577 G HN . 26645 1 285 . 1 1 64 64 GLY C C 13 175.548 0.000 . . . . . . 577 G C . 26645 1 286 . 1 1 64 64 GLY CA C 13 47.313 0.024 . . . . . . 577 G CA . 26645 1 287 . 1 1 64 64 GLY N N 15 108.425 0.042 . . . . . . 577 G N . 26645 1 288 . 1 1 65 65 SER H H 1 8.087 0.002 . . . . . . 578 S HN . 26645 1 289 . 1 1 65 65 SER C C 13 179.176 0.000 . . . . . . 578 S C . 26645 1 290 . 1 1 65 65 SER CA C 13 61.460 0.021 . . . . . . 578 S CA . 26645 1 291 . 1 1 65 65 SER CB C 13 62.883 0.000 . . . . . . 578 S CB . 26645 1 292 . 1 1 65 65 SER N N 15 117.263 0.015 . . . . . . 578 S N . 26645 1 293 . 1 1 66 66 CYS H H 1 9.490 0.002 . . . . . . 579 C HN . 26645 1 294 . 1 1 66 66 CYS C C 13 176.679 0.000 . . . . . . 579 C C . 26645 1 295 . 1 1 66 66 CYS CA C 13 65.309 0.030 . . . . . . 579 C CA . 26645 1 296 . 1 1 66 66 CYS CB C 13 28.931 0.000 . . . . . . 579 C CB . 26645 1 297 . 1 1 66 66 CYS N N 15 125.357 0.037 . . . . . . 579 C N . 26645 1 298 . 1 1 67 67 LYS H H 1 7.760 0.004 . . . . . . 580 K HN . 26645 1 299 . 1 1 67 67 LYS C C 13 177.103 0.000 . . . . . . 580 K C . 26645 1 300 . 1 1 67 67 LYS CA C 13 60.824 0.021 . . . . . . 580 K CA . 26645 1 301 . 1 1 67 67 LYS CB C 13 32.229 0.000 . . . . . . 580 K CB . 26645 1 302 . 1 1 67 67 LYS N N 15 119.798 0.104 . . . . . . 580 K N . 26645 1 303 . 1 1 68 68 VAL H H 1 7.504 0.002 . . . . . . 581 V HN . 26645 1 304 . 1 1 68 68 VAL C C 13 178.052 0.000 . . . . . . 581 V C . 26645 1 305 . 1 1 68 68 VAL CA C 13 65.964 0.004 . . . . . . 581 V CA . 26645 1 306 . 1 1 68 68 VAL CB C 13 31.955 0.000 . . . . . . 581 V CB . 26645 1 307 . 1 1 68 68 VAL N N 15 116.745 0.024 . . . . . . 581 V N . 26645 1 308 . 1 1 69 69 PHE H H 1 8.308 0.030 . . . . . . 582 F HN . 26645 1 309 . 1 1 69 69 PHE C C 13 176.531 0.000 . . . . . . 582 F C . 26645 1 310 . 1 1 69 69 PHE CA C 13 61.214 0.023 . . . . . . 582 F CA . 26645 1 311 . 1 1 69 69 PHE CB C 13 39.412 0.000 . . . . . . 582 F CB . 26645 1 312 . 1 1 69 69 PHE N N 15 120.184 0.538 . . . . . . 582 F N . 26645 1 313 . 1 1 70 70 PHE H H 1 8.623 0.001 . . . . . . 583 F HN . 26645 1 314 . 1 1 70 70 PHE C C 13 175.616 0.000 . . . . . . 583 F C . 26645 1 315 . 1 1 70 70 PHE CA C 13 62.315 0.031 . . . . . . 583 F CA . 26645 1 316 . 1 1 70 70 PHE CB C 13 39.432 0.000 . . . . . . 583 F CB . 26645 1 317 . 1 1 70 70 PHE N N 15 120.046 0.021 . . . . . . 583 F N . 26645 1 318 . 1 1 71 71 LYS H H 1 7.766 0.003 . . . . . . 584 K HN . 26645 1 319 . 1 1 71 71 LYS C C 13 177.711 0.000 . . . . . . 584 K C . 26645 1 320 . 1 1 71 71 LYS CA C 13 59.774 0.003 . . . . . . 584 K CA . 26645 1 321 . 1 1 71 71 LYS CB C 13 32.683 0.000 . . . . . . 584 K CB . 26645 1 322 . 1 1 71 71 LYS N N 15 117.557 0.028 . . . . . . 584 K N . 26645 1 323 . 1 1 72 72 ARG H H 1 7.583 0.002 . . . . . . 585 R HN . 26645 1 324 . 1 1 72 72 ARG C C 13 179.432 0.000 . . . . . . 585 R C . 26645 1 325 . 1 1 72 72 ARG CA C 13 58.500 0.001 . . . . . . 585 R CA . 26645 1 326 . 1 1 72 72 ARG CB C 13 30.203 0.000 . . . . . . 585 R CB . 26645 1 327 . 1 1 72 72 ARG N N 15 114.576 0.016 . . . . . . 585 R N . 26645 1 328 . 1 1 73 73 ALA H H 1 8.071 0.002 . . . . . . 586 A HN . 26645 1 329 . 1 1 73 73 ALA C C 13 179.921 0.000 . . . . . . 586 A C . 26645 1 330 . 1 1 73 73 ALA CA C 13 54.149 0.000 . . . . . . 586 A CA . 26645 1 331 . 1 1 73 73 ALA CB C 13 19.607 0.000 . . . . . . 586 A CB . 26645 1 332 . 1 1 73 73 ALA N N 15 122.021 0.032 . . . . . . 586 A N . 26645 1 333 . 1 1 74 74 ALA H H 1 8.510 0.002 . . . . . . 587 A HN . 26645 1 334 . 1 1 74 74 ALA C C 13 180.303 0.000 . . . . . . 587 A C . 26645 1 335 . 1 1 74 74 ALA CA C 13 54.233 0.041 . . . . . . 587 A CA . 26645 1 336 . 1 1 74 74 ALA CB C 13 18.054 0.000 . . . . . . 587 A CB . 26645 1 337 . 1 1 74 74 ALA N N 15 120.187 0.014 . . . . . . 587 A N . 26645 1 338 . 1 1 75 75 GLU H H 1 7.838 0.003 . . . . . . 588 E HN . 26645 1 339 . 1 1 75 75 GLU C C 13 178.168 0.000 . . . . . . 588 E C . 26645 1 340 . 1 1 75 75 GLU CA C 13 58.118 0.014 . . . . . . 588 E CA . 26645 1 341 . 1 1 75 75 GLU CB C 13 29.577 0.000 . . . . . . 588 E CB . 26645 1 342 . 1 1 75 75 GLU N N 15 116.687 0.024 . . . . . . 588 E N . 26645 1 343 . 1 1 76 76 GLY H H 1 7.477 0.002 . . . . . . 589 G HN . 26645 1 344 . 1 1 76 76 GLY C C 13 173.907 0.000 . . . . . . 589 G C . 26645 1 345 . 1 1 76 76 GLY CA C 13 45.450 0.034 . . . . . . 589 G CA . 26645 1 346 . 1 1 76 76 GLY N N 15 105.175 0.017 . . . . . . 589 G N . 26645 1 347 . 1 1 77 77 LYS H H 1 7.787 0.003 . . . . . . 590 K HN . 26645 1 348 . 1 1 77 77 LYS C C 13 176.370 0.000 . . . . . . 590 K C . 26645 1 349 . 1 1 77 77 LYS CA C 13 56.836 0.018 . . . . . . 590 K CA . 26645 1 350 . 1 1 77 77 LYS CB C 13 30.791 0.000 . . . . . . 590 K CB . 26645 1 351 . 1 1 77 77 LYS N N 15 117.304 0.016 . . . . . . 590 K N . 26645 1 352 . 1 1 78 78 GLN H H 1 7.977 0.002 . . . . . . 591 Q HN . 26645 1 353 . 1 1 78 78 GLN C C 13 174.984 0.000 . . . . . . 591 Q C . 26645 1 354 . 1 1 78 78 GLN CA C 13 55.762 0.084 . . . . . . 591 Q CA . 26645 1 355 . 1 1 78 78 GLN CB C 13 29.287 0.000 . . . . . . 591 Q CB . 26645 1 356 . 1 1 78 78 GLN N N 15 117.750 0.025 . . . . . . 591 Q N . 26645 1 357 . 1 1 79 79 LYS H H 1 8.147 0.000 . . . . . . 592 K HN . 26645 1 358 . 1 1 79 79 LYS C C 13 175.515 0.000 . . . . . . 592 K C . 26645 1 359 . 1 1 79 79 LYS CA C 13 54.885 0.031 . . . . . . 592 K CA . 26645 1 360 . 1 1 79 79 LYS CB C 13 33.052 0.000 . . . . . . 592 K CB . 26645 1 361 . 1 1 79 79 LYS N N 15 122.300 0.020 . . . . . . 592 K N . 26645 1 362 . 1 1 80 80 TYR H H 1 8.374 0.003 . . . . . . 593 Y HN . 26645 1 363 . 1 1 80 80 TYR C C 13 175.223 0.000 . . . . . . 593 Y C . 26645 1 364 . 1 1 80 80 TYR CA C 13 56.508 0.006 . . . . . . 593 Y CA . 26645 1 365 . 1 1 80 80 TYR CB C 13 40.350 0.000 . . . . . . 593 Y CB . 26645 1 366 . 1 1 80 80 TYR N N 15 122.559 0.017 . . . . . . 593 Y N . 26645 1 367 . 1 1 81 81 LEU H H 1 8.788 0.002 . . . . . . 594 L HN . 26645 1 368 . 1 1 81 81 LEU C C 13 176.333 0.000 . . . . . . 594 L C . 26645 1 369 . 1 1 81 81 LEU CA C 13 53.717 0.004 . . . . . . 594 L CA . 26645 1 370 . 1 1 81 81 LEU CB C 13 44.524 0.000 . . . . . . 594 L CB . 26645 1 371 . 1 1 81 81 LEU N N 15 123.630 0.016 . . . . . . 594 L N . 26645 1 372 . 1 1 82 82 CYS H H 1 8.940 0.002 . . . . . . 595 C HN . 26645 1 373 . 1 1 82 82 CYS C C 13 176.088 0.000 . . . . . . 595 C C . 26645 1 374 . 1 1 82 82 CYS CA C 13 60.148 0.002 . . . . . . 595 C CA . 26645 1 375 . 1 1 82 82 CYS CB C 13 30.372 0.000 . . . . . . 595 C CB . 26645 1 376 . 1 1 82 82 CYS N N 15 129.053 0.042 . . . . . . 595 C N . 26645 1 377 . 1 1 83 83 ALA H H 1 9.437 0.002 . . . . . . 596 A HN . 26645 1 378 . 1 1 83 83 ALA C C 13 177.560 0.000 . . . . . . 596 A C . 26645 1 379 . 1 1 83 83 ALA CA C 13 53.107 0.016 . . . . . . 596 A CA . 26645 1 380 . 1 1 83 83 ALA CB C 13 19.153 0.000 . . . . . . 596 A CB . 26645 1 381 . 1 1 83 83 ALA N N 15 133.008 0.043 . . . . . . 596 A N . 26645 1 382 . 1 1 84 84 SER H H 1 9.642 0.003 . . . . . . 597 S HN . 26645 1 383 . 1 1 84 84 SER C C 13 174.215 0.000 . . . . . . 597 S C . 26645 1 384 . 1 1 84 84 SER CA C 13 56.221 0.006 . . . . . . 597 S CA . 26645 1 385 . 1 1 84 84 SER CB C 13 62.571 0.000 . . . . . . 597 S CB . 26645 1 386 . 1 1 84 84 SER N N 15 121.588 0.030 . . . . . . 597 S N . 26645 1 387 . 1 1 85 85 ARG H H 1 8.441 0.004 . . . . . . 598 R HN . 26645 1 388 . 1 1 85 85 ARG C C 13 175.109 0.000 . . . . . . 598 R C . 26645 1 389 . 1 1 85 85 ARG CA C 13 54.959 0.000 . . . . . . 598 R CA . 26645 1 390 . 1 1 85 85 ARG CB C 13 29.591 0.000 . . . . . . 598 R CB . 26645 1 391 . 1 1 85 85 ARG N N 15 124.040 0.005 . . . . . . 598 R N . 26645 1 392 . 1 1 86 86 ASN H H 1 9.358 0.001 . . . . . . 599 N HN . 26645 1 393 . 1 1 86 86 ASN C C 13 174.497 0.000 . . . . . . 599 N C . 26645 1 394 . 1 1 86 86 ASN CA C 13 54.996 0.015 . . . . . . 599 N CA . 26645 1 395 . 1 1 86 86 ASN CB C 13 36.931 0.000 . . . . . . 599 N CB . 26645 1 396 . 1 1 86 86 ASN N N 15 118.615 0.031 . . . . . . 599 N N . 26645 1 397 . 1 1 87 87 ASP H H 1 8.539 0.003 . . . . . . 600 D HN . 26645 1 398 . 1 1 87 87 ASP C C 13 175.877 0.000 . . . . . . 600 D C . 26645 1 399 . 1 1 87 87 ASP CA C 13 53.018 0.022 . . . . . . 600 D CA . 26645 1 400 . 1 1 87 87 ASP CB C 13 40.983 0.000 . . . . . . 600 D CB . 26645 1 401 . 1 1 87 87 ASP N N 15 117.848 0.025 . . . . . . 600 D N . 26645 1 402 . 1 1 88 88 CYS H H 1 8.690 0.001 . . . . . . 601 C HN . 26645 1 403 . 1 1 88 88 CYS C C 13 176.149 0.000 . . . . . . 601 C C . 26645 1 404 . 1 1 88 88 CYS N N 15 123.993 0.022 . . . . . . 601 C N . 26645 1 405 . 1 1 89 89 THR H H 1 8.511 0.005 . . . . . . 602 T HN . 26645 1 406 . 1 1 89 89 THR C C 13 173.146 0.000 . . . . . . 602 T C . 26645 1 407 . 1 1 89 89 THR CA C 13 63.254 0.000 . . . . . . 602 T CA . 26645 1 408 . 1 1 89 89 THR CB C 13 69.198 0.000 . . . . . . 602 T CB . 26645 1 409 . 1 1 89 89 THR N N 15 119.086 0.040 . . . . . . 602 T N . 26645 1 410 . 1 1 90 90 ILE H H 1 8.723 0.004 . . . . . . 603 I HN . 26645 1 411 . 1 1 90 90 ILE N N 15 128.037 0.009 . . . . . . 603 I N . 26645 1 412 . 1 1 91 91 ASP C C 13 177.321 0.000 . . . . . . 604 D C . 26645 1 413 . 1 1 91 91 ASP CA C 13 52.250 0.032 . . . . . . 604 D CA . 26645 1 414 . 1 1 91 91 ASP CB C 13 42.177 0.000 . . . . . . 604 D CB . 26645 1 415 . 1 1 92 92 LYS H H 1 8.338 0.002 . . . . . . 605 K HN . 26645 1 416 . 1 1 92 92 LYS C C 13 176.143 0.000 . . . . . . 605 K C . 26645 1 417 . 1 1 92 92 LYS CA C 13 59.509 0.037 . . . . . . 605 K CA . 26645 1 418 . 1 1 92 92 LYS CB C 13 32.326 0.000 . . . . . . 605 K CB . 26645 1 419 . 1 1 92 92 LYS N N 15 117.986 0.037 . . . . . . 605 K N . 26645 1 420 . 1 1 93 93 PHE H H 1 7.745 0.003 . . . . . . 606 F HN . 26645 1 421 . 1 1 93 93 PHE C C 13 177.947 0.000 . . . . . . 606 F C . 26645 1 422 . 1 1 93 93 PHE CA C 13 58.777 0.036 . . . . . . 606 F CA . 26645 1 423 . 1 1 93 93 PHE CB C 13 39.474 0.000 . . . . . . 606 F CB . 26645 1 424 . 1 1 93 93 PHE N N 15 116.416 0.032 . . . . . . 606 F N . 26645 1 425 . 1 1 94 94 ARG H H 1 8.351 0.003 . . . . . . 607 R HN . 26645 1 426 . 1 1 94 94 ARG C C 13 177.788 0.000 . . . . . . 607 R C . 26645 1 427 . 1 1 94 94 ARG CA C 13 56.429 0.045 . . . . . . 607 R CA . 26645 1 428 . 1 1 94 94 ARG CB C 13 31.329 0.000 . . . . . . 607 R CB . 26645 1 429 . 1 1 94 94 ARG N N 15 117.993 0.038 . . . . . . 607 R N . 26645 1 430 . 1 1 95 95 ARG H H 1 7.978 0.003 . . . . . . 608 R HN . 26645 1 431 . 1 1 95 95 ARG C C 13 175.777 0.000 . . . . . . 608 R C . 26645 1 432 . 1 1 95 95 ARG CA C 13 58.980 0.026 . . . . . . 608 R CA . 26645 1 433 . 1 1 95 95 ARG CB C 13 29.047 0.000 . . . . . . 608 R CB . 26645 1 434 . 1 1 95 95 ARG N N 15 118.969 0.049 . . . . . . 608 R N . 26645 1 435 . 1 1 96 96 LYS H H 1 8.073 0.002 . . . . . . 609 K HN . 26645 1 436 . 1 1 96 96 LYS C C 13 176.953 0.000 . . . . . . 609 K C . 26645 1 437 . 1 1 96 96 LYS CA C 13 57.277 0.006 . . . . . . 609 K CA . 26645 1 438 . 1 1 96 96 LYS CB C 13 32.196 0.000 . . . . . . 609 K CB . 26645 1 439 . 1 1 96 96 LYS N N 15 117.116 0.098 . . . . . . 609 K N . 26645 1 440 . 1 1 97 97 ASN H H 1 7.990 0.002 . . . . . . 610 N HN . 26645 1 441 . 1 1 97 97 ASN CA C 13 55.063 0.000 . . . . . . 610 N CA . 26645 1 442 . 1 1 97 97 ASN N N 15 116.980 0.016 . . . . . . 610 N N . 26645 1 443 . 1 1 99 99 PRO C C 13 177.536 0.000 . . . . . . 612 P C . 26645 1 444 . 1 1 99 99 PRO CA C 13 64.392 0.000 . . . . . . 612 P CA . 26645 1 445 . 1 1 99 99 PRO CB C 13 31.269 0.000 . . . . . . 612 P CB . 26645 1 446 . 1 1 100 100 SER H H 1 7.896 0.003 . . . . . . 613 S HN . 26645 1 447 . 1 1 100 100 SER C C 13 178.553 0.000 . . . . . . 613 S C . 26645 1 448 . 1 1 100 100 SER CA C 13 62.273 0.000 . . . . . . 613 S CA . 26645 1 449 . 1 1 100 100 SER CB C 13 64.038 0.000 . . . . . . 613 S CB . 26645 1 450 . 1 1 100 100 SER N N 15 110.888 0.020 . . . . . . 613 S N . 26645 1 451 . 1 1 101 101 CYS H H 1 9.550 0.002 . . . . . . 614 C HN . 26645 1 452 . 1 1 101 101 CYS C C 13 173.783 0.000 . . . . . . 614 C C . 26645 1 453 . 1 1 101 101 CYS CA C 13 65.079 0.041 . . . . . . 614 C CA . 26645 1 454 . 1 1 101 101 CYS CB C 13 30.125 0.000 . . . . . . 614 C CB . 26645 1 455 . 1 1 101 101 CYS N N 15 123.158 0.030 . . . . . . 614 C N . 26645 1 456 . 1 1 102 102 ARG H H 1 8.300 0.001 . . . . . . 615 R HN . 26645 1 457 . 1 1 102 102 ARG C C 13 177.646 0.000 . . . . . . 615 R C . 26645 1 458 . 1 1 102 102 ARG CA C 13 60.184 0.016 . . . . . . 615 R CA . 26645 1 459 . 1 1 102 102 ARG CB C 13 30.980 0.000 . . . . . . 615 R CB . 26645 1 460 . 1 1 102 102 ARG N N 15 120.942 0.001 . . . . . . 615 R N . 26645 1 461 . 1 1 103 103 LEU H H 1 8.820 0.002 . . . . . . 616 L HN . 26645 1 462 . 1 1 103 103 LEU C C 13 178.039 0.000 . . . . . . 616 L C . 26645 1 463 . 1 1 103 103 LEU CB C 13 41.924 0.000 . . . . . . 616 L CB . 26645 1 464 . 1 1 103 103 LEU CA C 13 58.655 0.030 . . . . . . 616 L CA . 26645 1 465 . 1 1 103 103 LEU N N 15 120.358 0.024 . . . . . . 616 L N . 26645 1 466 . 1 1 104 104 ARG H H 1 8.342 0.016 . . . . . . 617 R HN . 26645 1 467 . 1 1 104 104 ARG C C 13 179.289 0.000 . . . . . . 617 R C . 26645 1 468 . 1 1 104 104 ARG CA C 13 60.220 0.000 . . . . . . 617 R CA . 26645 1 469 . 1 1 104 104 ARG CB C 13 29.611 0.000 . . . . . . 617 R CB . 26645 1 470 . 1 1 104 104 ARG N N 15 119.498 0.227 . . . . . . 617 R N . 26645 1 471 . 1 1 105 105 LYS H H 1 8.048 0.001 . . . . . . 618 K HN . 26645 1 472 . 1 1 105 105 LYS C C 13 179.448 0.000 . . . . . . 618 K C . 26645 1 473 . 1 1 105 105 LYS CA C 13 59.889 0.000 . . . . . . 618 K CA . 26645 1 474 . 1 1 105 105 LYS CB C 13 32.797 0.000 . . . . . . 618 K CB . 26645 1 475 . 1 1 105 105 LYS N N 15 118.759 0.038 . . . . . . 618 K N . 26645 1 476 . 1 1 106 106 CYS H H 1 8.116 0.003 . . . . . . 619 C HN . 26645 1 477 . 1 1 106 106 CYS C C 13 177.305 0.000 . . . . . . 619 C C . 26645 1 478 . 1 1 106 106 CYS CA C 13 63.859 0.025 . . . . . . 619 C CA . 26645 1 479 . 1 1 106 106 CYS CB C 13 28.019 0.000 . . . . . . 619 C CB . 26645 1 480 . 1 1 106 106 CYS N N 15 119.202 0.133 . . . . . . 619 C N . 26645 1 481 . 1 1 107 107 TYR H H 1 8.192 0.002 . . . . . . 620 Y HN . 26645 1 482 . 1 1 107 107 TYR C C 13 181.936 0.000 . . . . . . 620 Y C . 26645 1 483 . 1 1 107 107 TYR CA C 13 61.304 0.029 . . . . . . 620 Y CA . 26645 1 484 . 1 1 107 107 TYR CB C 13 37.316 0.000 . . . . . . 620 Y CB . 26645 1 485 . 1 1 107 107 TYR N N 15 118.842 0.017 . . . . . . 620 Y N . 26645 1 486 . 1 1 108 108 GLU H H 1 9.040 0.003 . . . . . . 621 E HN . 26645 1 487 . 1 1 108 108 GLU C C 13 177.961 0.000 . . . . . . 621 E C . 26645 1 488 . 1 1 108 108 GLU CA C 13 59.395 0.015 . . . . . . 621 E CA . 26645 1 489 . 1 1 108 108 GLU CB C 13 29.416 0.000 . . . . . . 621 E CB . 26645 1 490 . 1 1 108 108 GLU N N 15 123.309 0.037 . . . . . . 621 E N . 26645 1 491 . 1 1 109 109 ALA H H 1 7.774 0.001 . . . . . . 622 A HN . 26645 1 492 . 1 1 109 109 ALA C C 13 176.539 0.000 . . . . . . 622 A C . 26645 1 493 . 1 1 109 109 ALA CA C 13 52.364 0.031 . . . . . . 622 A CA . 26645 1 494 . 1 1 109 109 ALA CB C 13 18.690 0.000 . . . . . . 622 A CB . 26645 1 495 . 1 1 109 109 ALA N N 15 119.987 0.049 . . . . . . 622 A N . 26645 1 496 . 1 1 110 110 GLY H H 1 7.805 0.003 . . . . . . 623 G HN . 26645 1 497 . 1 1 110 110 GLY C C 13 174.867 0.000 . . . . . . 623 G C . 26645 1 498 . 1 1 110 110 GLY CA C 13 44.797 0.005 . . . . . . 623 G CA . 26645 1 499 . 1 1 110 110 GLY N N 15 104.378 0.025 . . . . . . 623 G N . 26645 1 500 . 1 1 111 111 MET H H 1 7.535 0.002 . . . . . . 624 M HN . 26645 1 501 . 1 1 111 111 MET C C 13 176.054 0.000 . . . . . . 624 M C . 26645 1 502 . 1 1 111 111 MET CA C 13 56.918 0.000 . . . . . . 624 M CA . 26645 1 503 . 1 1 111 111 MET CB C 13 32.906 0.000 . . . . . . 624 M CB . 26645 1 504 . 1 1 111 111 MET N N 15 118.354 0.025 . . . . . . 624 M N . 26645 1 505 . 1 1 112 112 THR H H 1 8.428 0.003 . . . . . . 625 T HN . 26645 1 506 . 1 1 112 112 THR C C 13 173.090 0.000 . . . . . . 625 T C . 26645 1 507 . 1 1 112 112 THR CA C 13 60.064 0.027 . . . . . . 625 T CA . 26645 1 508 . 1 1 112 112 THR CB C 13 70.849 0.000 . . . . . . 625 T CB . 26645 1 509 . 1 1 112 112 THR N N 15 113.515 0.016 . . . . . . 625 T N . 26645 1 510 . 1 1 113 113 LEU H H 1 8.933 0.002 . . . . . . 626 L HN . 26645 1 511 . 1 1 113 113 LEU C C 13 177.074 0.000 . . . . . . 626 L C . 26645 1 512 . 1 1 113 113 LEU CA C 13 55.700 0.000 . . . . . . 626 L CA . 26645 1 513 . 1 1 113 113 LEU CB C 13 42.241 0.000 . . . . . . 626 L CB . 26645 1 514 . 1 1 113 113 LEU N N 15 125.966 0.018 . . . . . . 626 L N . 26645 1 515 . 1 1 114 114 GLY H H 1 8.152 0.001 . . . . . . 627 G HN . 26645 1 516 . 1 1 114 114 GLY CA C 13 46.124 0.000 . . . . . . 627 G CA . 26645 1 517 . 1 1 114 114 GLY N N 15 115.403 0.017 . . . . . . 627 G N . 26645 1 stop_ save_