data_16473 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16473 _Entry.Title ; Solution structure of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Seattle Structural Genomics Center for Infectious Disease(SSGCID)target MytuD.01635a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-28 _Entry.Accession_date 2009-08-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Garry Buchko . W. . 16473 2 Stephan Hewitt . N. . 16473 3 Alberto Napuli . J. . 16473 4 Wesley 'Van Voorhis' . C. . 16473 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'Seattle Structural Genomics Center for Infectious Disease' . 16473 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Seattle Structural Genomics Center for Infectious Disease' . 16473 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID metalloprotein . 16473 rubredoxin . 16473 SSGCID . 16473 tuberculosis . 16473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 265 16473 '15N chemical shifts' 71 16473 '1H chemical shifts' 391 16473 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 . . 2009-10-06 2009-08-28 update author 'update entry title' 16473 1 . . 2009-09-02 2009-08-28 original author 'original release' 16473 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16473 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of zinc-associated rubredoxin B (Rv3250c) from Mycobacterium tuberculosis.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Garry Buchko . W. . 16473 1 2 Stephan Hewitt . N. . 16473 1 3 Alberto Napuli . J. . 16473 1 4 Wesley 'Van Voorhis' . C. . 16473 1 5 Peter Myler . J. . 16473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16473 _Assembly.ID 1 _Assembly.Name Rv3250c _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'Zinc bound to side chain of the four cysteine residues.' _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 Rv3250c 1 $Rv3250c A . yes native no no . . . 16473 1 2 'ZINC ION' 2 $ZN B . no native no no . metal . 16473 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 Rv3250c 1 CYS 30 30 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . 16473 1 2 coordination single . 1 Rv3250c 1 CYS 33 33 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . 16473 1 3 coordination single . 1 Rv3250c 1 CYS 63 63 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . 16473 1 4 coordination single . 1 Rv3250c 1 CYS 66 66 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . . . . . . . . . 16473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rv3250c _Entity.Sf_category entity _Entity.Sf_framecode Rv3250c _Entity.Entry_ID 16473 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rv3250c _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 ; MAHHHHHHMGTLEAQTQGPG SMNDYKLFRCIQCGFEYDEA LGWPEDGIAAGTRWDDIPDD WSCPDCGAAKSDFEMVEVAR S ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue M22 is the first residue in the native sequence.' _Entity.Polymer_author_seq_details 'The first 21 residues (MAHHHHHHMGTLEAQTQGPGS) are a non-native tag used to facilitate protein purificaton.' _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 'all 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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KN9 . "Solution Structure Of Zinc-Substituted Rubredoxin B (Rv3250c) From Mycobacterium Tuberculosis. Seattle Structural Genomics Cent" . . . . . 100.00 81 100.00 100.00 4.39e-53 . . . . 16473 1 2 no DBJ BAH27553 . "putative rubredoxin RubB [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 3 no DBJ BAL67338 . "rubredoxin [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 4 no DBJ BAQ07436 . "rubredoxin [Mycobacterium tuberculosis str. Kurono]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 5 no DBJ GAA46892 . "rubredoxin [Mycobacterium tuberculosis NCGM2209]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 6 no EMBL CAL73268 . "Probable rubredoxin rubB [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 7 no EMBL CCC28331 . "putative rubredoxin RUBB [Mycobacterium africanum GM041182]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 8 no EMBL CCC45600 . "putative rubredoxin RUBB [Mycobacterium canettii CIPT 140010059]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 9 no EMBL CCC65856 . "probable rubredoxin rubB [Mycobacterium bovis BCG str. Moreau RDJ]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 10 no EMBL CCE38704 . "rubB [Mycobacterium tuberculosis UT205]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 11 no GB AAK47690 . "rubredoxin [Mycobacterium tuberculosis CDC1551]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 12 no GB ABQ75074 . "rubredoxin RubB [Mycobacterium tuberculosis H37Ra]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 13 no GB ABR07604 . "rubredoxin rubB [Mycobacterium tuberculosis F11]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 14 no GB ACT26398 . "rubredoxin rubB [Mycobacterium tuberculosis KZN 1435]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 15 no GB AEB05450 . "rubredoxin rubB [Mycobacterium tuberculosis KZN 4207]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 16 no REF NP_217767 . "rubredoxin RubB [Mycobacterium tuberculosis H37Rv]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 17 no REF NP_856923 . "rubredoxin RubB [Mycobacterium bovis AF2122/97]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 18 no REF WP_003417044 . "MULTISPECIES: rubredoxin RubB [Mycobacterium]" . . . . . 74.07 60 100.00 100.00 2.79e-36 . . . . 16473 1 19 no REF WP_015303785 . "rubredoxin RubB [Mycobacterium canettii]" . . . . . 74.07 60 98.33 100.00 8.55e-36 . . . . 16473 1 20 no REF WP_031712016 . "rubredoxin [Mycobacterium tuberculosis]" . . . . . 74.07 60 98.33 98.33 2.53e-35 . . . . 16473 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Rubredoxin 16473 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 . MET . 16473 1 2 . ALA . 16473 1 3 . HIS . 16473 1 4 . HIS . 16473 1 5 . HIS . 16473 1 6 . HIS . 16473 1 7 . HIS . 16473 1 8 . HIS . 16473 1 9 . MET . 16473 1 10 . GLY . 16473 1 11 . THR . 16473 1 12 . LEU . 16473 1 13 . GLU . 16473 1 14 . ALA . 16473 1 15 . GLN . 16473 1 16 . THR . 16473 1 17 . GLN . 16473 1 18 . GLY . 16473 1 19 . PRO . 16473 1 20 . GLY . 16473 1 21 . SER . 16473 1 22 . MET . 16473 1 23 . ASN . 16473 1 24 . ASP . 16473 1 25 . TYR . 16473 1 26 . LYS . 16473 1 27 . LEU . 16473 1 28 . PHE . 16473 1 29 . ARG . 16473 1 30 . CYS . 16473 1 31 . ILE . 16473 1 32 . GLN . 16473 1 33 . CYS . 16473 1 34 . GLY . 16473 1 35 . PHE . 16473 1 36 . GLU . 16473 1 37 . TYR . 16473 1 38 . ASP . 16473 1 39 . GLU . 16473 1 40 . ALA . 16473 1 41 . LEU . 16473 1 42 . GLY . 16473 1 43 . TRP . 16473 1 44 . PRO . 16473 1 45 . GLU . 16473 1 46 . ASP . 16473 1 47 . GLY . 16473 1 48 . ILE . 16473 1 49 . ALA . 16473 1 50 . ALA . 16473 1 51 . GLY . 16473 1 52 . THR . 16473 1 53 . ARG . 16473 1 54 . TRP . 16473 1 55 . ASP . 16473 1 56 . ASP . 16473 1 57 . ILE . 16473 1 58 . PRO . 16473 1 59 . ASP . 16473 1 60 . ASP . 16473 1 61 . TRP . 16473 1 62 . SER . 16473 1 63 . CYS . 16473 1 64 . PRO . 16473 1 65 . ASP . 16473 1 66 . CYS . 16473 1 67 . GLY . 16473 1 68 . ALA . 16473 1 69 . ALA . 16473 1 70 . LYS . 16473 1 71 . SER . 16473 1 72 . ASP . 16473 1 73 . PHE . 16473 1 74 . GLU . 16473 1 75 . MET . 16473 1 76 . VAL . 16473 1 77 . GLU . 16473 1 78 . VAL . 16473 1 79 . ALA . 16473 1 80 . ARG . 16473 1 81 . SER . 16473 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 . MET 1 1 16473 1 . ALA 2 2 16473 1 . HIS 3 3 16473 1 . HIS 4 4 16473 1 . HIS 5 5 16473 1 . HIS 6 6 16473 1 . HIS 7 7 16473 1 . HIS 8 8 16473 1 . MET 9 9 16473 1 . GLY 10 10 16473 1 . THR 11 11 16473 1 . LEU 12 12 16473 1 . GLU 13 13 16473 1 . ALA 14 14 16473 1 . GLN 15 15 16473 1 . THR 16 16 16473 1 . GLN 17 17 16473 1 . GLY 18 18 16473 1 . PRO 19 19 16473 1 . GLY 20 20 16473 1 . SER 21 21 16473 1 . MET 22 22 16473 1 . ASN 23 23 16473 1 . ASP 24 24 16473 1 . TYR 25 25 16473 1 . LYS 26 26 16473 1 . LEU 27 27 16473 1 . PHE 28 28 16473 1 . ARG 29 29 16473 1 . CYS 30 30 16473 1 . ILE 31 31 16473 1 . GLN 32 32 16473 1 . CYS 33 33 16473 1 . GLY 34 34 16473 1 . PHE 35 35 16473 1 . GLU 36 36 16473 1 . TYR 37 37 16473 1 . ASP 38 38 16473 1 . GLU 39 39 16473 1 . ALA 40 40 16473 1 . LEU 41 41 16473 1 . GLY 42 42 16473 1 . TRP 43 43 16473 1 . PRO 44 44 16473 1 . GLU 45 45 16473 1 . ASP 46 46 16473 1 . GLY 47 47 16473 1 . ILE 48 48 16473 1 . ALA 49 49 16473 1 . ALA 50 50 16473 1 . GLY 51 51 16473 1 . THR 52 52 16473 1 . ARG 53 53 16473 1 . TRP 54 54 16473 1 . ASP 55 55 16473 1 . ASP 56 56 16473 1 . ILE 57 57 16473 1 . PRO 58 58 16473 1 . ASP 59 59 16473 1 . ASP 60 60 16473 1 . TRP 61 61 16473 1 . SER 62 62 16473 1 . CYS 63 63 16473 1 . PRO 64 64 16473 1 . ASP 65 65 16473 1 . CYS 66 66 16473 1 . GLY 67 67 16473 1 . ALA 68 68 16473 1 . ALA 69 69 16473 1 . LYS 70 70 16473 1 . SER 71 71 16473 1 . ASP 72 72 16473 1 . PHE 73 73 16473 1 . GLU 74 74 16473 1 . MET 75 75 16473 1 . VAL 76 76 16473 1 . GLU 77 77 16473 1 . VAL 78 78 16473 1 . ALA 79 79 16473 1 . ARG 80 80 16473 1 . SER 81 81 16473 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16473 _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 . 16473 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 16473 _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 $Rv3250c . 83332 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . . . . . . Rv2350c . . . . 16473 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 16473 _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 $Rv3250c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . AVA0421 . . . . . . 16473 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 16473 _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 Tue Jun 9 16:52:42 2009 ; _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 16473 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16473 ZN [Zn++] SMILES CACTVS 3.341 16473 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16473 ZN [Zn+2] SMILES ACDLabs 10.04 16473 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16473 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16473 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 16473 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16473 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 . 16473 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16473 _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 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 2 . . . 16473 1 2 DTT 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 16473 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 16473 1 4 Rv3250c '[U-98% 13C; U-98% 15N]' . . 1 $Rv3250c . . 1-2 . . mM 0.1 . . . 16473 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16473 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16473 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16473 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 2 . . . 16473 2 2 DTT 'natural abundance' . . . . . . 1 . . mM 0.05 . . . 16473 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 16473 2 4 Rv3250c '[U-98% 13C; U-98% 15N]' . . 1 $Rv3250c . . 1-2 . . mM 0.1 . . . 16473 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16473 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16473 _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' 0.12 0.005 M 16473 1 pH 7.1 0.1 pH 16473 1 pressure 1 . atm 16473 1 temperature 293 0.1 K 16473 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16473 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16473 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16473 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16473 _Software.ID 2 _Software.Name FELIX _Software.Version 2007 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16473 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16473 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16473 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16473 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16473 3 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16473 _Software.ID 4 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16473 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16473 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16473 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16473 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16473 5 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 16473 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16473 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16473 _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 Varian INOVA . 750 . . . 16473 1 2 spectrometer_2 Varian INOVA . 600 . . . 16473 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 16473 _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 . . . . . . . . . . . . . . . . 16473 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16473 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16473 1 4 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16473 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16473 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16473 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16473 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16473 1 9 'Deuterium exchange' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16473 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 16473 _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 . . . . . . . . . 16473 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16473 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16473 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 16473 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 5 '3D C(CO)NH' . . . 16473 1 6 '3D HNCO' . . . 16473 1 7 '3D 1H-15N NOESY' . . . 16473 1 8 '3D 1H-13C NOESY' . . . 16473 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 2 $Felix . . 16473 1 3 $SPARKY . . 16473 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 9 9 MET C C 13 176.5 0.2 . 1 . . . . 9 MET C . 16473 1 2 . 1 1 9 9 MET CA C 13 55.5 0.2 . 1 . . . . 9 MET CA . 16473 1 3 . 1 1 9 9 MET CB C 13 31.9 0.2 . 1 . . . . 9 MET CB . 16473 1 4 . 1 1 10 10 GLY H H 1 8.49 0.02 . 1 . . . . 10 GLY H . 16473 1 5 . 1 1 10 10 GLY HA2 H 1 4.01 0.02 . 2 . . . . 10 GLY HA2 . 16473 1 6 . 1 1 10 10 GLY HA3 H 1 4.01 0.02 . 2 . . . . 10 GLY HA3 . 16473 1 7 . 1 1 10 10 GLY C C 13 174.2 0.2 . 1 . . . . 10 GLY C . 16473 1 8 . 1 1 10 10 GLY CA C 13 45.3 0.2 . 1 . . . . 10 GLY CA . 16473 1 9 . 1 1 10 10 GLY N N 15 110.1 0.2 . 1 . . . . 10 GLY N . 16473 1 10 . 1 1 11 11 THR H H 1 8.10 0.02 . 1 . . . . 11 THR H . 16473 1 11 . 1 1 11 11 THR HA H 1 4.33 0.02 . 1 . . . . 11 THR HA . 16473 1 12 . 1 1 11 11 THR HB H 1 4.24 0.02 . 1 . . . . 11 THR HB . 16473 1 13 . 1 1 11 11 THR HG21 H 1 1.21 0.02 . 1 . . . . 11 THR MG . 16473 1 14 . 1 1 11 11 THR HG22 H 1 1.21 0.02 . 1 . . . . 11 THR MG . 16473 1 15 . 1 1 11 11 THR HG23 H 1 1.21 0.02 . 1 . . . . 11 THR MG . 16473 1 16 . 1 1 11 11 THR C C 13 174.7 0.2 . 1 . . . . 11 THR C . 16473 1 17 . 1 1 11 11 THR CA C 13 62.0 0.2 . 1 . . . . 11 THR CA . 16473 1 18 . 1 1 11 11 THR CB C 13 69.7 0.2 . 1 . . . . 11 THR CB . 16473 1 19 . 1 1 11 11 THR CG2 C 13 21.8 0.2 . 1 . . . . 11 THR CG2 . 16473 1 20 . 1 1 11 11 THR N N 15 113.9 0.2 . 1 . . . . 11 THR N . 16473 1 21 . 1 1 12 12 LEU H H 1 8.39 0.02 . 1 . . . . 12 LEU H . 16473 1 22 . 1 1 12 12 LEU N N 15 124.3 0.2 . 1 . . . . 12 LEU N . 16473 1 23 . 1 1 13 13 GLU H H 1 8.44 0.02 . 1 . . . . 13 GLU H . 16473 1 24 . 1 1 13 13 GLU HA H 1 4.21 0.02 . 1 . . . . 13 GLU HA . 16473 1 25 . 1 1 13 13 GLU HB2 H 1 2.02 0.02 . 2 . . . . 13 GLU HB2 . 16473 1 26 . 1 1 13 13 GLU HB3 H 1 1.93 0.02 . 2 . . . . 13 GLU HB3 . 16473 1 27 . 1 1 13 13 GLU HG2 H 1 2.26 0.02 . 2 . . . . 13 GLU HG2 . 16473 1 28 . 1 1 13 13 GLU HG3 H 1 2.26 0.02 . 2 . . . . 13 GLU HG3 . 16473 1 29 . 1 1 13 13 GLU C C 13 176.3 0.2 . 1 . . . . 13 GLU C . 16473 1 30 . 1 1 13 13 GLU CA C 13 56.9 0.2 . 1 . . . . 13 GLU CA . 16473 1 31 . 1 1 13 13 GLU CB C 13 30.1 0.2 . 1 . . . . 13 GLU CB . 16473 1 32 . 1 1 13 13 GLU CG C 13 36.3 0.2 . 1 . . . . 13 GLU CG . 16473 1 33 . 1 1 13 13 GLU N N 15 121.7 0.2 . 1 . . . . 13 GLU N . 16473 1 34 . 1 1 14 14 ALA H H 1 8.28 0.02 . 1 . . . . 14 ALA H . 16473 1 35 . 1 1 14 14 ALA HA H 1 4.27 0.02 . 1 . . . . 14 ALA HA . 16473 1 36 . 1 1 14 14 ALA HB1 H 1 1.40 0.02 . 1 . . . . 14 ALA MB . 16473 1 37 . 1 1 14 14 ALA HB2 H 1 1.40 0.02 . 1 . . . . 14 ALA MB . 16473 1 38 . 1 1 14 14 ALA HB3 H 1 1.40 0.02 . 1 . . . . 14 ALA MB . 16473 1 39 . 1 1 14 14 ALA C C 13 177.8 0.2 . 1 . . . . 14 ALA C . 16473 1 40 . 1 1 14 14 ALA CA C 13 52.7 0.2 . 1 . . . . 14 ALA CA . 16473 1 41 . 1 1 14 14 ALA CB C 13 19.1 0.2 . 1 . . . . 14 ALA CB . 16473 1 42 . 1 1 14 14 ALA N N 15 124.4 0.2 . 1 . . . . 14 ALA N . 16473 1 43 . 1 1 15 15 GLN H H 1 8.36 0.02 . 1 . . . . 15 GLN H . 16473 1 44 . 1 1 15 15 GLN HA H 1 4.38 0.02 . 1 . . . . 15 GLN HA . 16473 1 45 . 1 1 15 15 GLN HB2 H 1 2.15 0.02 . 2 . . . . 15 GLN HB2 . 16473 1 46 . 1 1 15 15 GLN HB3 H 1 2.02 0.02 . 2 . . . . 15 GLN HB3 . 16473 1 47 . 1 1 15 15 GLN HG2 H 1 2.40 0.02 . 2 . . . . 15 GLN HG2 . 16473 1 48 . 1 1 15 15 GLN HG3 H 1 2.40 0.02 . 2 . . . . 15 GLN HG3 . 16473 1 49 . 1 1 15 15 GLN C C 13 176.3 0.2 . 1 . . . . 15 GLN C . 16473 1 50 . 1 1 15 15 GLN CA C 13 55.9 0.2 . 1 . . . . 15 GLN CA . 16473 1 51 . 1 1 15 15 GLN CB C 13 29.4 0.2 . 1 . . . . 15 GLN CB . 16473 1 52 . 1 1 15 15 GLN CG C 13 33.9 0.2 . 1 . . . . 15 GLN CG . 16473 1 53 . 1 1 15 15 GLN N N 15 119.1 0.2 . 1 . . . . 15 GLN N . 16473 1 54 . 1 1 16 16 THR H H 1 8.19 0.02 . 1 . . . . 16 THR H . 16473 1 55 . 1 1 16 16 THR CA C 13 62.1 0.2 . 1 . . . . 16 THR CA . 16473 1 56 . 1 1 16 16 THR CB C 13 69.8 0.2 . 1 . . . . 16 THR CB . 16473 1 57 . 1 1 16 16 THR N N 15 115.0 0.2 . 1 . . . . 16 THR N . 16473 1 58 . 1 1 17 17 GLN H H 1 8.43 0.02 . 1 . . . . 17 GLN H . 16473 1 59 . 1 1 17 17 GLN HA H 1 4.43 0.02 . 1 . . . . 17 GLN HA . 16473 1 60 . 1 1 17 17 GLN HB2 H 1 1.55 0.02 . 2 . . . . 17 GLN HB2 . 16473 1 61 . 1 1 17 17 GLN HB3 H 1 1.55 0.02 . 2 . . . . 17 GLN HB3 . 16473 1 62 . 1 1 17 17 GLN C C 13 175.9 0.2 . 1 . . . . 17 GLN C . 16473 1 63 . 1 1 17 17 GLN CA C 13 55.7 0.2 . 1 . . . . 17 GLN CA . 16473 1 64 . 1 1 17 17 GLN CB C 13 29.3 0.2 . 1 . . . . 17 GLN CB . 16473 1 65 . 1 1 17 17 GLN CG C 13 33.7 0.2 . 1 . . . . 17 GLN CG . 16473 1 66 . 1 1 17 17 GLN N N 15 122.5 0.2 . 1 . . . . 17 GLN N . 16473 1 67 . 1 1 18 18 GLY H H 1 8.36 0.02 . 1 . . . . 18 GLY H . 16473 1 68 . 1 1 18 18 GLY HA2 H 1 4.08 0.02 . 2 . . . . 18 GLY HA2 . 16473 1 69 . 1 1 18 18 GLY HA3 H 1 4.08 0.02 . 2 . . . . 18 GLY HA3 . 16473 1 70 . 1 1 18 18 GLY CA C 13 44.6 0.2 . 1 . . . . 18 GLY CA . 16473 1 71 . 1 1 18 18 GLY N N 15 110.3 0.2 . 1 . . . . 18 GLY N . 16473 1 72 . 1 1 19 19 PRO HA H 1 4.44 0.02 . 1 . . . . 19 PRO HA . 16473 1 73 . 1 1 19 19 PRO HB2 H 1 2.30 0.02 . 2 . . . . 19 PRO HB2 . 16473 1 74 . 1 1 19 19 PRO HB3 H 1 1.99 0.02 . 2 . . . . 19 PRO HB3 . 16473 1 75 . 1 1 19 19 PRO HD2 H 1 3.66 0.02 . 2 . . . . 19 PRO HD2 . 16473 1 76 . 1 1 19 19 PRO HD3 H 1 3.64 0.02 . 2 . . . . 19 PRO HD3 . 16473 1 77 . 1 1 19 19 PRO HG2 H 1 2.30 0.02 . 2 . . . . 19 PRO HG2 . 16473 1 78 . 1 1 19 19 PRO HG3 H 1 2.04 0.02 . 2 . . . . 19 PRO HG3 . 16473 1 79 . 1 1 19 19 PRO C C 13 177.7 0.2 . 1 . . . . 19 PRO C . 16473 1 80 . 1 1 19 19 PRO CA C 13 63.6 0.2 . 1 . . . . 19 PRO CA . 16473 1 81 . 1 1 19 19 PRO CB C 13 32.1 0.2 . 1 . . . . 19 PRO CB . 16473 1 82 . 1 1 19 19 PRO CD C 13 49.8 0.2 . 1 . . . . 19 PRO CD . 16473 1 83 . 1 1 19 19 PRO CG C 13 27.1 0.2 . 1 . . . . 19 PRO CG . 16473 1 84 . 1 1 20 20 GLY H H 1 8.64 0.02 . 1 . . . . 20 GLY H . 16473 1 85 . 1 1 20 20 GLY HA2 H 1 3.98 0.02 . 2 . . . . 20 GLY HA2 . 16473 1 86 . 1 1 20 20 GLY HA3 H 1 3.98 0.02 . 2 . . . . 20 GLY HA3 . 16473 1 87 . 1 1 20 20 GLY C C 13 174.2 0.2 . 1 . . . . 20 GLY C . 16473 1 88 . 1 1 20 20 GLY CA C 13 45.3 0.2 . 1 . . . . 20 GLY CA . 16473 1 89 . 1 1 20 20 GLY N N 15 109.6 0.2 . 1 . . . . 20 GLY N . 16473 1 90 . 1 1 21 21 SER H H 1 8.17 0.02 . 1 . . . . 21 SER H . 16473 1 91 . 1 1 21 21 SER HA H 1 4.43 0.02 . 1 . . . . 21 SER HA . 16473 1 92 . 1 1 21 21 SER HB2 H 1 3.89 0.02 . 2 . . . . 21 SER HB2 . 16473 1 93 . 1 1 21 21 SER HB3 H 1 3.85 0.02 . 2 . . . . 21 SER HB3 . 16473 1 94 . 1 1 21 21 SER CA C 13 58.5 0.2 . 1 . . . . 21 SER CA . 16473 1 95 . 1 1 21 21 SER CB C 13 63.8 0.2 . 1 . . . . 21 SER CB . 16473 1 96 . 1 1 21 21 SER N N 15 115.4 0.2 . 1 . . . . 21 SER N . 16473 1 97 . 1 1 22 22 MET H H 1 8.44 0.02 . 1 . . . . 22 MET H . 16473 1 98 . 1 1 22 22 MET HA H 1 4.52 0.02 . 1 . . . . 22 MET HA . 16473 1 99 . 1 1 22 22 MET CA C 13 55.5 0.2 . 1 . . . . 22 MET CA . 16473 1 100 . 1 1 22 22 MET N N 15 122.1 0.2 . 1 . . . . 22 MET N . 16473 1 101 . 1 1 23 23 ASN HA H 1 4.67 0.02 . 1 . . . . 23 ASN HA . 16473 1 102 . 1 1 23 23 ASN HB2 H 1 2.61 0.02 . 2 . . . . 23 ASN HB2 . 16473 1 103 . 1 1 23 23 ASN HB3 H 1 2.61 0.02 . 2 . . . . 23 ASN HB3 . 16473 1 104 . 1 1 23 23 ASN C C 13 174.6 0.2 . 1 . . . . 23 ASN C . 16473 1 105 . 1 1 23 23 ASN CA C 13 52.9 0.2 . 1 . . . . 23 ASN CA . 16473 1 106 . 1 1 23 23 ASN CB C 13 39.1 0.2 . 1 . . . . 23 ASN CB . 16473 1 107 . 1 1 24 24 ASP H H 1 8.15 0.02 . 1 . . . . 24 ASP H . 16473 1 108 . 1 1 24 24 ASP HA H 1 4.55 0.02 . 1 . . . . 24 ASP HA . 16473 1 109 . 1 1 24 24 ASP HB2 H 1 2.59 0.02 . 2 . . . . 24 ASP HB2 . 16473 1 110 . 1 1 24 24 ASP HB3 H 1 2.55 0.02 . 2 . . . . 24 ASP HB3 . 16473 1 111 . 1 1 24 24 ASP C C 13 176.4 0.2 . 1 . . . . 24 ASP C . 16473 1 112 . 1 1 24 24 ASP CA C 13 53.6 0.2 . 1 . . . . 24 ASP CA . 16473 1 113 . 1 1 24 24 ASP CB C 13 40.7 0.2 . 1 . . . . 24 ASP CB . 16473 1 114 . 1 1 24 24 ASP N N 15 121.4 0.2 . 1 . . . . 24 ASP N . 16473 1 115 . 1 1 25 25 TYR H H 1 8.21 0.02 . 1 . . . . 25 TYR H . 16473 1 116 . 1 1 25 25 TYR HB2 H 1 3.16 0.02 . 2 . . . . 25 TYR HB2 . 16473 1 117 . 1 1 25 25 TYR HB3 H 1 2.97 0.02 . 2 . . . . 25 TYR HB3 . 16473 1 118 . 1 1 25 25 TYR HD1 H 1 7.24 0.02 . 3 . . . . 25 TYR HD1 . 16473 1 119 . 1 1 25 25 TYR HD2 H 1 7.24 0.02 . 3 . . . . 25 TYR HD2 . 16473 1 120 . 1 1 25 25 TYR HE1 H 1 6.80 0.02 . 3 . . . . 25 TYR HE1 . 16473 1 121 . 1 1 25 25 TYR HE2 H 1 6.80 0.02 . 3 . . . . 25 TYR HE2 . 16473 1 122 . 1 1 25 25 TYR C C 13 176.6 0.2 . 1 . . . . 25 TYR C . 16473 1 123 . 1 1 25 25 TYR CA C 13 58.6 0.2 . 1 . . . . 25 TYR CA . 16473 1 124 . 1 1 25 25 TYR CB C 13 39.4 0.2 . 1 . . . . 25 TYR CB . 16473 1 125 . 1 1 25 25 TYR CD1 C 13 132.7 0.2 . 3 . . . . 25 TYR CD1 . 16473 1 126 . 1 1 25 25 TYR CD2 C 13 132.7 0.2 . 3 . . . . 25 TYR CD2 . 16473 1 127 . 1 1 25 25 TYR CE1 C 13 117.8 0.2 . 3 . . . . 25 TYR CE1 . 16473 1 128 . 1 1 25 25 TYR CE2 C 13 117.8 0.2 . 3 . . . . 25 TYR CE2 . 16473 1 129 . 1 1 25 25 TYR N N 15 120.5 0.2 . 1 . . . . 25 TYR N . 16473 1 130 . 1 1 26 26 LYS H H 1 9.78 0.2 . 1 . . . . 26 LYS H . 16473 1 131 . 1 1 26 26 LYS HA H 1 4.50 0.02 . 1 . . . . 26 LYS HA . 16473 1 132 . 1 1 26 26 LYS HB2 H 1 1.84 0.02 . 2 . . . . 26 LYS HB2 . 16473 1 133 . 1 1 26 26 LYS HB3 H 1 1.61 0.02 . 2 . . . . 26 LYS HB3 . 16473 1 134 . 1 1 26 26 LYS C C 13 173.5 0.2 . 1 . . . . 26 LYS C . 16473 1 135 . 1 1 26 26 LYS CA C 13 54.7 0.2 . 1 . . . . 26 LYS CA . 16473 1 136 . 1 1 26 26 LYS CB C 13 36.2 0.2 . 1 . . . . 26 LYS CB . 16473 1 137 . 1 1 26 26 LYS N N 15 125.8 0.2 . 1 . . . . 26 LYS N . 16473 1 138 . 1 1 27 27 LEU H H 1 8.11 0.02 . 1 . . . . 27 LEU H . 16473 1 139 . 1 1 27 27 LEU N N 15 121.2 0.2 . 1 . . . . 27 LEU N . 16473 1 140 . 1 1 28 28 PHE H H 1 9.47 0.02 . 1 . . . . 28 PHE H . 16473 1 141 . 1 1 28 28 PHE HB2 H 1 2.45 0.02 . 2 . . . . 28 PHE HB2 . 16473 1 142 . 1 1 28 28 PHE HB3 H 1 2.14 0.02 . 2 . . . . 28 PHE HB3 . 16473 1 143 . 1 1 28 28 PHE HD1 H 1 6.41 0.02 . 3 . . . . 28 PHE HD1 . 16473 1 144 . 1 1 28 28 PHE HD2 H 1 6.41 0.02 . 3 . . . . 28 PHE HD2 . 16473 1 145 . 1 1 28 28 PHE HE1 H 1 6.98 0.02 . 3 . . . . 28 PHE HE1 . 16473 1 146 . 1 1 28 28 PHE HE2 H 1 6.98 0.02 . 3 . . . . 28 PHE HE2 . 16473 1 147 . 1 1 28 28 PHE C C 13 174.4 0.2 . 1 . . . . 28 PHE C . 16473 1 148 . 1 1 28 28 PHE CA C 13 56.5 0.2 . 1 . . . . 28 PHE CA . 16473 1 149 . 1 1 28 28 PHE CB C 13 43.1 0.2 . 1 . . . . 28 PHE CB . 16473 1 150 . 1 1 28 28 PHE CD1 C 13 129.8 0.2 . 3 . . . . 28 PHE CD1 . 16473 1 151 . 1 1 28 28 PHE CD2 C 13 129.8 0.2 . 3 . . . . 28 PHE CD2 . 16473 1 152 . 1 1 28 28 PHE CE1 C 13 129.2 0.2 . 3 . . . . 28 PHE CE1 . 16473 1 153 . 1 1 28 28 PHE CE2 C 13 129.2 0.2 . 3 . . . . 28 PHE CE2 . 16473 1 154 . 1 1 28 28 PHE N N 15 122.6 0.2 . 1 . . . . 28 PHE N . 16473 1 155 . 1 1 29 29 ARG H H 1 9.38 0.02 . 1 . . . . 29 ARG H . 16473 1 156 . 1 1 29 29 ARG HA H 1 5.48 0.02 . 1 . . . . 29 ARG HA . 16473 1 157 . 1 1 29 29 ARG HB2 H 1 1.64 0.02 . 2 . . . . 29 ARG HB2 . 16473 1 158 . 1 1 29 29 ARG HB3 H 1 1.44 0.02 . 2 . . . . 29 ARG HB3 . 16473 1 159 . 1 1 29 29 ARG HD2 H 1 3.18 0.02 . 2 . . . . 29 ARG HD2 . 16473 1 160 . 1 1 29 29 ARG HD3 H 1 3.11 0.02 . 2 . . . . 29 ARG HD3 . 16473 1 161 . 1 1 29 29 ARG HG2 H 1 1.40 0.02 . 2 . . . . 29 ARG HG2 . 16473 1 162 . 1 1 29 29 ARG HG3 H 1 1.40 0.02 . 2 . . . . 29 ARG HG3 . 16473 1 163 . 1 1 29 29 ARG CA C 13 53.8 0.2 . 1 . . . . 29 ARG CA . 16473 1 164 . 1 1 29 29 ARG CB C 13 35.1 0.2 . 1 . . . . 29 ARG CB . 16473 1 165 . 1 1 29 29 ARG CD C 13 43.7 0.2 . 1 . . . . 29 ARG CD . 16473 1 166 . 1 1 29 29 ARG CG C 13 26.7 0.2 . 1 . . . . 29 ARG CG . 16473 1 167 . 1 1 29 29 ARG N N 15 122.8 0.2 . 1 . . . . 29 ARG N . 16473 1 168 . 1 1 30 30 CYS H H 1 9.47 0.02 . 1 . . . . 30 CYS H . 16473 1 169 . 1 1 30 30 CYS HA H 1 3.11 0.02 . 1 . . . . 30 CYS HA . 16473 1 170 . 1 1 30 30 CYS HB2 H 1 2.94 0.02 . 2 . . . . 30 CYS HB2 . 16473 1 171 . 1 1 30 30 CYS HB3 H 1 2.34 0.02 . 2 . . . . 30 CYS HB3 . 16473 1 172 . 1 1 30 30 CYS C C 13 178.4 0.2 . 1 . . . . 30 CYS C . 16473 1 173 . 1 1 30 30 CYS CA C 13 59.8 0.2 . 1 . . . . 30 CYS CA . 16473 1 174 . 1 1 30 30 CYS CB C 13 30.9 0.2 . 1 . . . . 30 CYS CB . 16473 1 175 . 1 1 30 30 CYS N N 15 133.2 0.2 . 1 . . . . 30 CYS N . 16473 1 176 . 1 1 31 31 ILE H H 1 8.86 0.02 . 1 . . . . 31 ILE H . 16473 1 177 . 1 1 31 31 ILE HA H 1 3.91 0.02 . 1 . . . . 31 ILE HA . 16473 1 178 . 1 1 31 31 ILE HB H 1 1.95 0.02 . 1 . . . . 31 ILE HB . 16473 1 179 . 1 1 31 31 ILE HD11 H 1 0.83 0.02 . 1 . . . . 31 ILE MD . 16473 1 180 . 1 1 31 31 ILE HD12 H 1 0.83 0.02 . 1 . . . . 31 ILE MD . 16473 1 181 . 1 1 31 31 ILE HD13 H 1 0.83 0.02 . 1 . . . . 31 ILE MD . 16473 1 182 . 1 1 31 31 ILE HG12 H 1 1.37 0.02 . 2 . . . . 31 ILE HG12 . 16473 1 183 . 1 1 31 31 ILE HG13 H 1 1.37 0.02 . 2 . . . . 31 ILE HG13 . 16473 1 184 . 1 1 31 31 ILE HG21 H 1 0.92 0.02 . 1 . . . . 31 ILE MG . 16473 1 185 . 1 1 31 31 ILE HG22 H 1 0.92 0.02 . 1 . . . . 31 ILE MG . 16473 1 186 . 1 1 31 31 ILE HG23 H 1 0.92 0.02 . 1 . . . . 31 ILE MG . 16473 1 187 . 1 1 31 31 ILE C C 13 176.5 0.2 . 1 . . . . 31 ILE C . 16473 1 188 . 1 1 31 31 ILE CA C 13 63.7 0.2 . 1 . . . . 31 ILE CA . 16473 1 189 . 1 1 31 31 ILE CB C 13 38.2 0.2 . 1 . . . . 31 ILE CB . 16473 1 190 . 1 1 31 31 ILE CD1 C 13 13.9 0.2 . 1 . . . . 31 ILE CD1 . 16473 1 191 . 1 1 31 31 ILE CG1 C 13 27.4 0.2 . 1 . . . . 31 ILE CG1 . 16473 1 192 . 1 1 31 31 ILE CG2 C 13 17.3 0.2 . 1 . . . . 31 ILE CG2 . 16473 1 193 . 1 1 31 31 ILE N N 15 129.5 0.2 . 1 . . . . 31 ILE N . 16473 1 194 . 1 1 32 32 GLN H H 1 8.98 0.02 . 1 . . . . 32 GLN H . 16473 1 195 . 1 1 32 32 GLN HA H 1 4.34 0.02 . 1 . . . . 32 GLN HA . 16473 1 196 . 1 1 32 32 GLN HB2 H 1 2.22 0.02 . 2 . . . . 32 GLN HB2 . 16473 1 197 . 1 1 32 32 GLN HB3 H 1 2.22 0.02 . 2 . . . . 32 GLN HB3 . 16473 1 198 . 1 1 32 32 GLN HE21 H 1 7.75 0.02 . 2 . . . . 32 GLN HE21 . 16473 1 199 . 1 1 32 32 GLN HE22 H 1 6.81 0.02 . 2 . . . . 32 GLN HE22 . 16473 1 200 . 1 1 32 32 GLN HG2 H 1 2.33 0.02 . 2 . . . . 32 GLN HG2 . 16473 1 201 . 1 1 32 32 GLN HG3 H 1 2.27 0.02 . 2 . . . . 32 GLN HG3 . 16473 1 202 . 1 1 32 32 GLN C C 13 178.1 0.2 . 1 . . . . 32 GLN C . 16473 1 203 . 1 1 32 32 GLN CA C 13 57.7 0.2 . 1 . . . . 32 GLN CA . 16473 1 204 . 1 1 32 32 GLN CB C 13 29.0 0.2 . 1 . . . . 32 GLN CB . 16473 1 205 . 1 1 32 32 GLN CG C 13 33.3 0.2 . 1 . . . . 32 GLN CG . 16473 1 206 . 1 1 32 32 GLN N N 15 122.3 0.2 . 1 . . . . 32 GLN N . 16473 1 207 . 1 1 32 32 GLN NE2 N 15 112.1 0.2 . 1 . . . . 32 GLN NE2 . 16473 1 208 . 1 1 33 33 CYS H H 1 9.16 0.02 . 1 . . . . 33 CYS H . 16473 1 209 . 1 1 33 33 CYS HA H 1 5.05 0.02 . 1 . . . . 33 CYS HA . 16473 1 210 . 1 1 33 33 CYS HB2 H 1 3.25 0.02 . 2 . . . . 33 CYS HB2 . 16473 1 211 . 1 1 33 33 CYS HB3 H 1 2.42 0.02 . 2 . . . . 33 CYS HB3 . 16473 1 212 . 1 1 33 33 CYS C C 13 176.9 0.2 . 1 . . . . 33 CYS C . 16473 1 213 . 1 1 33 33 CYS CA C 13 58.8 0.2 . 1 . . . . 33 CYS CA . 16473 1 214 . 1 1 33 33 CYS CB C 13 33.9 0.2 . 1 . . . . 33 CYS CB . 16473 1 215 . 1 1 33 33 CYS N N 15 120.7 0.2 . 1 . . . . 33 CYS N . 16473 1 216 . 1 1 34 34 GLY H H 1 7.98 0.02 . 1 . . . . 34 GLY H . 16473 1 217 . 1 1 34 34 GLY HA2 H 1 4.28 0.02 . 2 . . . . 34 GLY HA2 . 16473 1 218 . 1 1 34 34 GLY HA3 H 1 3.61 0.02 . 2 . . . . 34 GLY HA3 . 16473 1 219 . 1 1 34 34 GLY C C 13 173.6 0.2 . 1 . . . . 34 GLY C . 16473 1 220 . 1 1 34 34 GLY CA C 13 45.9 0.2 . 1 . . . . 34 GLY CA . 16473 1 221 . 1 1 34 34 GLY N N 15 112.8 0.2 . 1 . . . . 34 GLY N . 16473 1 222 . 1 1 35 35 PHE H H 1 9.19 0.02 . 1 . . . . 35 PHE H . 16473 1 223 . 1 1 35 35 PHE HA H 1 4.06 0.02 . 1 . . . . 35 PHE HA . 16473 1 224 . 1 1 35 35 PHE HB2 H 1 3.14 0.02 . 2 . . . . 35 PHE HB2 . 16473 1 225 . 1 1 35 35 PHE HB3 H 1 3.10 0.02 . 2 . . . . 35 PHE HB3 . 16473 1 226 . 1 1 35 35 PHE HD1 H 1 7.33 0.02 . 3 . . . . 35 PHE HD1 . 16473 1 227 . 1 1 35 35 PHE HD2 H 1 7.33 0.02 . 3 . . . . 35 PHE HD2 . 16473 1 228 . 1 1 35 35 PHE HE1 H 1 6.98 0.02 . 3 . . . . 35 PHE HE1 . 16473 1 229 . 1 1 35 35 PHE HE2 H 1 6.98 0.02 . 3 . . . . 35 PHE HE2 . 16473 1 230 . 1 1 35 35 PHE HZ H 1 5.78 0.02 . 1 . . . . 35 PHE HZ . 16473 1 231 . 1 1 35 35 PHE C C 13 173.8 0.2 . 1 . . . . 35 PHE C . 16473 1 232 . 1 1 35 35 PHE CA C 13 60.7 0.2 . 1 . . . . 35 PHE CA . 16473 1 233 . 1 1 35 35 PHE CB C 13 41.3 0.2 . 1 . . . . 35 PHE CB . 16473 1 234 . 1 1 35 35 PHE CD1 C 13 130.9 0.2 . 3 . . . . 35 PHE CD1 . 16473 1 235 . 1 1 35 35 PHE CD2 C 13 130.9 0.2 . 3 . . . . 35 PHE CD2 . 16473 1 236 . 1 1 35 35 PHE CE1 C 13 130.5 0.02 . 3 . . . . 35 PHE CE1 . 16473 1 237 . 1 1 35 35 PHE CE2 C 13 130.5 0.02 . 3 . . . . 35 PHE CE2 . 16473 1 238 . 1 1 35 35 PHE CZ C 13 129.1 0.2 . 1 . . . . 35 PHE CZ . 16473 1 239 . 1 1 35 35 PHE N N 15 128.0 0.2 . 1 . . . . 35 PHE N . 16473 1 240 . 1 1 36 36 GLU H H 1 7.33 0.02 . 1 . . . . 36 GLU H . 16473 1 241 . 1 1 36 36 GLU HA H 1 5.27 0.02 . 1 . . . . 36 GLU HA . 16473 1 242 . 1 1 36 36 GLU HB2 H 1 1.67 0.02 . 2 . . . . 36 GLU HB2 . 16473 1 243 . 1 1 36 36 GLU HB3 H 1 1.63 0.02 . 2 . . . . 36 GLU HB3 . 16473 1 244 . 1 1 36 36 GLU HG2 H 1 2.48 0.02 . 2 . . . . 36 GLU HG2 . 16473 1 245 . 1 1 36 36 GLU HG3 H 1 1.83 0.02 . 2 . . . . 36 GLU HG3 . 16473 1 246 . 1 1 36 36 GLU C C 13 174.4 0.2 . 1 . . . . 36 GLU C . 16473 1 247 . 1 1 36 36 GLU CA C 13 54.2 0.2 . 1 . . . . 36 GLU CA . 16473 1 248 . 1 1 36 36 GLU CB C 13 32.3 0.2 . 1 . . . . 36 GLU CB . 16473 1 249 . 1 1 36 36 GLU CG C 13 37.0 0.2 . 1 . . . . 36 GLU CG . 16473 1 250 . 1 1 36 36 GLU N N 15 125.5 0.2 . 1 . . . . 36 GLU N . 16473 1 251 . 1 1 37 37 TYR H H 1 9.52 0.02 . 1 . . . . 37 TYR H . 16473 1 252 . 1 1 37 37 TYR HA H 1 4.76 0.02 . 1 . . . . 37 TYR HA . 16473 1 253 . 1 1 37 37 TYR HB2 H 1 3.10 0.02 . 2 . . . . 37 TYR HB2 . 16473 1 254 . 1 1 37 37 TYR HB3 H 1 3.10 0.02 . 2 . . . . 37 TYR HB3 . 16473 1 255 . 1 1 37 37 TYR HD1 H 1 7.08 0.02 . 3 . . . . 37 TYR HD1 . 16473 1 256 . 1 1 37 37 TYR HD2 H 1 7.08 0.02 . 3 . . . . 37 TYR HD2 . 16473 1 257 . 1 1 37 37 TYR HE1 H 1 6.52 0.02 . 3 . . . . 37 TYR HE1 . 16473 1 258 . 1 1 37 37 TYR HE2 H 1 6.52 0.02 . 3 . . . . 37 TYR HE2 . 16473 1 259 . 1 1 37 37 TYR C C 13 172.3 0.2 . 1 . . . . 37 TYR C . 16473 1 260 . 1 1 37 37 TYR CA C 13 56.9 0.2 . 1 . . . . 37 TYR CA . 16473 1 261 . 1 1 37 37 TYR CB C 13 41.4 0.2 . 1 . . . . 37 TYR CB . 16473 1 262 . 1 1 37 37 TYR CD1 C 13 133.4 0.2 . 3 . . . . 37 TYR CD1 . 16473 1 263 . 1 1 37 37 TYR CD2 C 13 133.4 0.2 . 3 . . . . 37 TYR CD2 . 16473 1 264 . 1 1 37 37 TYR CE1 C 13 116.9 0.2 . 3 . . . . 37 TYR CE1 . 16473 1 265 . 1 1 37 37 TYR CE2 C 13 116.9 0.2 . 3 . . . . 37 TYR CE2 . 16473 1 266 . 1 1 37 37 TYR N N 15 124.6 0.2 . 1 . . . . 37 TYR N . 16473 1 267 . 1 1 38 38 ASP H H 1 9.15 0.02 . 1 . . . . 38 ASP H . 16473 1 268 . 1 1 38 38 ASP HA H 1 5.03 0.02 . 1 . . . . 38 ASP HA . 16473 1 269 . 1 1 38 38 ASP HB2 H 1 2.84 0.02 . 2 . . . . 38 ASP HB2 . 16473 1 270 . 1 1 38 38 ASP HB3 H 1 2.29 0.02 . 2 . . . . 38 ASP HB3 . 16473 1 271 . 1 1 38 38 ASP C C 13 177.4 0.2 . 1 . . . . 38 ASP C . 16473 1 272 . 1 1 38 38 ASP CA C 13 51.5 0.2 . 1 . . . . 38 ASP CA . 16473 1 273 . 1 1 38 38 ASP CB C 13 43.3 0.2 . 1 . . . . 38 ASP CB . 16473 1 274 . 1 1 38 38 ASP N N 15 129.4 0.2 . 1 . . . . 38 ASP N . 16473 1 275 . 1 1 39 39 GLU H H 1 8.90 0.02 . 1 . . . . 39 GLU H . 16473 1 276 . 1 1 39 39 GLU HA H 1 3.95 0.02 . 1 . . . . 39 GLU HA . 16473 1 277 . 1 1 39 39 GLU HB2 H 1 2.48 0.02 . 2 . . . . 39 GLU HB2 . 16473 1 278 . 1 1 39 39 GLU HB3 H 1 2.04 0.02 . 2 . . . . 39 GLU HB3 . 16473 1 279 . 1 1 39 39 GLU HG2 H 1 3.23 0.02 . 2 . . . . 39 GLU HG2 . 16473 1 280 . 1 1 39 39 GLU HG3 H 1 3.09 0.02 . 2 . . . . 39 GLU HG3 . 16473 1 281 . 1 1 39 39 GLU C C 13 177.1 0.2 . 1 . . . . 39 GLU C . 16473 1 282 . 1 1 39 39 GLU CA C 13 58.7 0.2 . 1 . . . . 39 GLU CA . 16473 1 283 . 1 1 39 39 GLU CB C 13 32.5 0.2 . 1 . . . . 39 GLU CB . 16473 1 284 . 1 1 39 39 GLU CG C 13 37.9 0.2 . 1 . . . . 39 GLU CG . 16473 1 285 . 1 1 39 39 GLU N N 15 125.3 0.2 . 1 . . . . 39 GLU N . 16473 1 286 . 1 1 40 40 ALA H H 1 8.41 0.02 . 1 . . . . 40 ALA H . 16473 1 287 . 1 1 40 40 ALA HA H 1 2.74 0.02 . 1 . . . . 40 ALA HA . 16473 1 288 . 1 1 40 40 ALA HB1 H 1 1.12 0.02 . 1 . . . . 40 ALA MB . 16473 1 289 . 1 1 40 40 ALA HB2 H 1 1.12 0.02 . 1 . . . . 40 ALA MB . 16473 1 290 . 1 1 40 40 ALA HB3 H 1 1.12 0.02 . 1 . . . . 40 ALA MB . 16473 1 291 . 1 1 40 40 ALA C C 13 178.8 0.2 . 1 . . . . 40 ALA C . 16473 1 292 . 1 1 40 40 ALA CA C 13 54.1 0.2 . 1 . . . . 40 ALA CA . 16473 1 293 . 1 1 40 40 ALA CB C 13 19.1 0.2 . 1 . . . . 40 ALA CB . 16473 1 294 . 1 1 40 40 ALA N N 15 114.8 0.2 . 1 . . . . 40 ALA N . 16473 1 295 . 1 1 41 41 LEU H H 1 7.12 0.02 . 1 . . . . 41 LEU H . 16473 1 296 . 1 1 41 41 LEU N N 15 114.7 0.2 . 1 . . . . 41 LEU N . 16473 1 297 . 1 1 42 42 GLY H H 1 8.09 0.02 . 1 . . . . 42 GLY H . 16473 1 298 . 1 1 42 42 GLY HA2 H 1 4.16 0.02 . 2 . . . . 42 GLY HA2 . 16473 1 299 . 1 1 42 42 GLY HA3 H 1 3.78 0.02 . 2 . . . . 42 GLY HA3 . 16473 1 300 . 1 1 42 42 GLY C C 13 173.8 0.2 . 1 . . . . 42 GLY C . 16473 1 301 . 1 1 42 42 GLY CA C 13 44.7 0.2 . 1 . . . . 42 GLY CA . 16473 1 302 . 1 1 42 42 GLY N N 15 104.9 0.2 . 1 . . . . 42 GLY N . 16473 1 303 . 1 1 43 43 TRP H H 1 8.88 0.02 . 1 . . . . 43 TRP H . 16473 1 304 . 1 1 43 43 TRP HA H 1 5.42 0.02 . 1 . . . . 43 TRP HA . 16473 1 305 . 1 1 43 43 TRP HB2 H 1 3.67 0.02 . 2 . . . . 43 TRP HB2 . 16473 1 306 . 1 1 43 43 TRP HB3 H 1 3.49 0.02 . 2 . . . . 43 TRP HB3 . 16473 1 307 . 1 1 43 43 TRP HD1 H 1 7.72 0.02 . 1 . . . . 43 TRP HD1 . 16473 1 308 . 1 1 43 43 TRP HE1 H 1 10.52 0.02 . 1 . . . . 43 TRP HE1 . 16473 1 309 . 1 1 43 43 TRP HE3 H 1 8.42 0.02 . 1 . . . . 43 TRP HE3 . 16473 1 310 . 1 1 43 43 TRP HH2 H 1 7.56 0.02 . 1 . . . . 43 TRP HH2 . 16473 1 311 . 1 1 43 43 TRP HZ2 H 1 7.69 0.02 . 1 . . . . 43 TRP HZ2 . 16473 1 312 . 1 1 43 43 TRP HZ3 H 1 7.53 0.02 . 1 . . . . 43 TRP HZ3 . 16473 1 313 . 1 1 43 43 TRP CA C 13 55.1 0.2 . 1 . . . . 43 TRP CA . 16473 1 314 . 1 1 43 43 TRP CB C 13 30.1 0.2 . 1 . . . . 43 TRP CB . 16473 1 315 . 1 1 43 43 TRP CD1 C 13 127.4 0.2 . 1 . . . . 43 TRP CD1 . 16473 1 316 . 1 1 43 43 TRP CE3 C 13 121.6 0.2 . 1 . . . . 43 TRP CE3 . 16473 1 317 . 1 1 43 43 TRP CH2 C 13 125.5 0.2 . 1 . . . . 43 TRP CH2 . 16473 1 318 . 1 1 43 43 TRP CZ2 C 13 115.5 0.2 . 1 . . . . 43 TRP CZ2 . 16473 1 319 . 1 1 43 43 TRP CZ3 C 13 123.1 0.2 . 1 . . . . 43 TRP CZ3 . 16473 1 320 . 1 1 43 43 TRP N N 15 118.1 0.2 . 1 . . . . 43 TRP N . 16473 1 321 . 1 1 43 43 TRP NE1 N 15 129.9 0.2 . 1 . . . . 43 TRP NE1 . 16473 1 322 . 1 1 44 44 PRO HA H 1 3.97 0.02 . 1 . . . . 44 PRO HA . 16473 1 323 . 1 1 44 44 PRO HB2 H 1 2.29 0.02 . 2 . . . . 44 PRO HB2 . 16473 1 324 . 1 1 44 44 PRO HB3 H 1 1.83 0.02 . 2 . . . . 44 PRO HB3 . 16473 1 325 . 1 1 44 44 PRO HD2 H 1 3.68 0.02 . 2 . . . . 44 PRO HD2 . 16473 1 326 . 1 1 44 44 PRO HD3 H 1 3.61 0.02 . 2 . . . . 44 PRO HD3 . 16473 1 327 . 1 1 44 44 PRO HG2 H 1 1.99 0.02 . 2 . . . . 44 PRO HG2 . 16473 1 328 . 1 1 44 44 PRO HG3 H 1 1.99 0.02 . 2 . . . . 44 PRO HG3 . 16473 1 329 . 1 1 44 44 PRO C C 13 179.5 0.2 . 1 . . . . 44 PRO C . 16473 1 330 . 1 1 44 44 PRO CA C 13 65.4 0.2 . 1 . . . . 44 PRO CA . 16473 1 331 . 1 1 44 44 PRO CB C 13 32.0 0.2 . 1 . . . . 44 PRO CB . 16473 1 332 . 1 1 44 44 PRO CD C 13 50.8 0.2 . 1 . . . . 44 PRO CD . 16473 1 333 . 1 1 44 44 PRO CG C 13 27.2 0.2 . 1 . . . . 44 PRO CG . 16473 1 334 . 1 1 45 45 GLU H H 1 8.41 0.02 . 1 . . . . 45 GLU H . 16473 1 335 . 1 1 45 45 GLU HA H 1 3.94 0.02 . 1 . . . . 45 GLU HA . 16473 1 336 . 1 1 45 45 GLU HB2 H 1 1.71 0.02 . 2 . . . . 45 GLU HB2 . 16473 1 337 . 1 1 45 45 GLU HB3 H 1 1.61 0.02 . 2 . . . . 45 GLU HB3 . 16473 1 338 . 1 1 45 45 GLU HG2 H 1 2.15 0.02 . 2 . . . . 45 GLU HG2 . 16473 1 339 . 1 1 45 45 GLU HG3 H 1 2.15 0.02 . 2 . . . . 45 GLU HG3 . 16473 1 340 . 1 1 45 45 GLU C C 13 177.3 0.2 . 1 . . . . 45 GLU C . 16473 1 341 . 1 1 45 45 GLU CA C 13 59.5 0.2 . 1 . . . . 45 GLU CA . 16473 1 342 . 1 1 45 45 GLU CB C 13 29.1 0.2 . 1 . . . . 45 GLU CB . 16473 1 343 . 1 1 45 45 GLU CG C 13 36.8 0.2 . 1 . . . . 45 GLU CG . 16473 1 344 . 1 1 45 45 GLU N N 15 120.5 0.2 . 1 . . . . 45 GLU N . 16473 1 345 . 1 1 46 46 ASP H H 1 7.48 0.02 . 1 . . . . 46 ASP H . 16473 1 346 . 1 1 46 46 ASP HA H 1 5.33 0.02 . 1 . . . . 46 ASP HA . 16473 1 347 . 1 1 46 46 ASP HB2 H 1 3.54 0.02 . 2 . . . . 46 ASP HB2 . 16473 1 348 . 1 1 46 46 ASP HB3 H 1 2.89 0.02 . 2 . . . . 46 ASP HB3 . 16473 1 349 . 1 1 46 46 ASP C C 13 176.3 0.2 . 1 . . . . 46 ASP C . 16473 1 350 . 1 1 46 46 ASP CA C 13 53.8 0.2 . 1 . . . . 46 ASP CA . 16473 1 351 . 1 1 46 46 ASP CB C 13 43.1 0.2 . 1 . . . . 46 ASP CB . 16473 1 352 . 1 1 46 46 ASP N N 15 115.5 0.2 . 1 . . . . 46 ASP N . 16473 1 353 . 1 1 47 47 GLY H H 1 8.22 0.02 . 1 . . . . 47 GLY H . 16473 1 354 . 1 1 47 47 GLY HA2 H 1 4.08 0.02 . 2 . . . . 47 GLY HA2 . 16473 1 355 . 1 1 47 47 GLY HA3 H 1 3.76 0.02 . 2 . . . . 47 GLY HA3 . 16473 1 356 . 1 1 47 47 GLY C C 13 174.0 0.2 . 1 . . . . 47 GLY C . 16473 1 357 . 1 1 47 47 GLY CA C 13 45.9 0.2 . 1 . . . . 47 GLY CA . 16473 1 358 . 1 1 47 47 GLY N N 15 108.0 0.2 . 1 . . . . 47 GLY N . 16473 1 359 . 1 1 48 48 ILE H H 1 7.20 0.02 . 1 . . . . 48 ILE H . 16473 1 360 . 1 1 48 48 ILE HA H 1 4.10 0.02 . 1 . . . . 48 ILE HA . 16473 1 361 . 1 1 48 48 ILE HB H 1 1.89 0.02 . 1 . . . . 48 ILE HB . 16473 1 362 . 1 1 48 48 ILE HD11 H 1 0.30 0.02 . 1 . . . . 48 ILE MD . 16473 1 363 . 1 1 48 48 ILE HD12 H 1 0.30 0.02 . 1 . . . . 48 ILE MD . 16473 1 364 . 1 1 48 48 ILE HD13 H 1 0.30 0.02 . 1 . . . . 48 ILE MD . 16473 1 365 . 1 1 48 48 ILE HG12 H 1 1.33 0.02 . 2 . . . . 48 ILE HG12 . 16473 1 366 . 1 1 48 48 ILE HG13 H 1 0.78 0.02 . 2 . . . . 48 ILE HG13 . 16473 1 367 . 1 1 48 48 ILE HG21 H 1 0.88 0.02 . 1 . . . . 48 ILE MG . 16473 1 368 . 1 1 48 48 ILE HG22 H 1 0.88 0.02 . 1 . . . . 48 ILE MG . 16473 1 369 . 1 1 48 48 ILE HG23 H 1 0.88 0.02 . 1 . . . . 48 ILE MG . 16473 1 370 . 1 1 48 48 ILE C C 13 175.5 0.2 . 1 . . . . 48 ILE C . 16473 1 371 . 1 1 48 48 ILE CA C 13 60.2 0.2 . 1 . . . . 48 ILE CA . 16473 1 372 . 1 1 48 48 ILE CB C 13 37.1 0.2 . 1 . . . . 48 ILE CB . 16473 1 373 . 1 1 48 48 ILE CD1 C 13 12.6 0.02 . 1 . . . . 48 ILE CD1 . 16473 1 374 . 1 1 48 48 ILE CG1 C 13 26.9 0.2 . 1 . . . . 48 ILE CG1 . 16473 1 375 . 1 1 48 48 ILE CG2 C 13 18.3 0.2 . 1 . . . . 48 ILE CG2 . 16473 1 376 . 1 1 48 48 ILE N N 15 121.3 0.2 . 1 . . . . 48 ILE N . 16473 1 377 . 1 1 49 49 ALA H H 1 8.38 0.02 . 1 . . . . 49 ALA H . 16473 1 378 . 1 1 49 49 ALA HA H 1 4.14 0.02 . 1 . . . . 49 ALA HA . 16473 1 379 . 1 1 49 49 ALA HB1 H 1 1.34 0.02 . 1 . . . . 49 ALA MB . 16473 1 380 . 1 1 49 49 ALA HB2 H 1 1.34 0.02 . 1 . . . . 49 ALA MB . 16473 1 381 . 1 1 49 49 ALA HB3 H 1 1.34 0.02 . 1 . . . . 49 ALA MB . 16473 1 382 . 1 1 49 49 ALA C C 13 178.5 0.2 . 1 . . . . 49 ALA C . 16473 1 383 . 1 1 49 49 ALA CA C 13 52.2 0.2 . 1 . . . . 49 ALA CA . 16473 1 384 . 1 1 49 49 ALA CB C 13 19.4 0.2 . 1 . . . . 49 ALA CB . 16473 1 385 . 1 1 49 49 ALA N N 15 130.7 0.2 . 1 . . . . 49 ALA N . 16473 1 386 . 1 1 50 50 ALA H H 1 8.79 0.02 . 1 . . . . 50 ALA H . 16473 1 387 . 1 1 50 50 ALA HA H 1 3.39 0.02 . 1 . . . . 50 ALA HA . 16473 1 388 . 1 1 50 50 ALA HB1 H 1 1.31 0.02 . 1 . . . . 50 ALA MB . 16473 1 389 . 1 1 50 50 ALA HB2 H 1 1.31 0.02 . 1 . . . . 50 ALA MB . 16473 1 390 . 1 1 50 50 ALA HB3 H 1 1.31 0.02 . 1 . . . . 50 ALA MB . 16473 1 391 . 1 1 50 50 ALA C C 13 177.7 0.2 . 1 . . . . 50 ALA C . 16473 1 392 . 1 1 50 50 ALA CA C 13 54.1 0.2 . 1 . . . . 50 ALA CA . 16473 1 393 . 1 1 50 50 ALA CB C 13 17.7 0.02 . 1 . . . . 50 ALA CB . 16473 1 394 . 1 1 50 50 ALA N N 15 125.0 0.2 . 1 . . . . 50 ALA N . 16473 1 395 . 1 1 51 51 GLY H H 1 7.57 0.02 . 1 . . . . 51 GLY H . 16473 1 396 . 1 1 51 51 GLY HA2 H 1 4.17 0.02 . 2 . . . . 51 GLY HA2 . 16473 1 397 . 1 1 51 51 GLY HA3 H 1 3.35 0.02 . 2 . . . . 51 GLY HA3 . 16473 1 398 . 1 1 51 51 GLY C C 13 174.3 0.2 . 1 . . . . 51 GLY C . 16473 1 399 . 1 1 51 51 GLY CA C 13 45.1 0.2 . 1 . . . . 51 GLY CA . 16473 1 400 . 1 1 51 51 GLY N N 15 112.0 0.2 . 1 . . . . 51 GLY N . 16473 1 401 . 1 1 52 52 THR H H 1 7.34 0.02 . 1 . . . . 52 THR H . 16473 1 402 . 1 1 52 52 THR HA H 1 4.17 0.02 . 1 . . . . 52 THR HA . 16473 1 403 . 1 1 52 52 THR HB H 1 4.05 0.02 . 1 . . . . 52 THR HB . 16473 1 404 . 1 1 52 52 THR HG21 H 1 1.09 0.02 . 1 . . . . 52 THR MG . 16473 1 405 . 1 1 52 52 THR HG22 H 1 1.09 0.02 . 1 . . . . 52 THR MG . 16473 1 406 . 1 1 52 52 THR HG23 H 1 1.09 0.02 . 1 . . . . 52 THR MG . 16473 1 407 . 1 1 52 52 THR C C 13 174.2 0.2 . 1 . . . . 52 THR C . 16473 1 408 . 1 1 52 52 THR CA C 13 64.0 0.2 . 1 . . . . 52 THR CA . 16473 1 409 . 1 1 52 52 THR CB C 13 67.8 0.2 . 1 . . . . 52 THR CB . 16473 1 410 . 1 1 52 52 THR CG2 C 13 21.2 0.2 . 1 . . . . 52 THR CG2 . 16473 1 411 . 1 1 52 52 THR N N 15 116.1 0.2 . 1 . . . . 52 THR N . 16473 1 412 . 1 1 53 53 ARG H H 1 9.34 0.02 . 1 . . . . 53 ARG H . 16473 1 413 . 1 1 53 53 ARG HA H 1 4.36 0.02 . 1 . . . . 53 ARG HA . 16473 1 414 . 1 1 53 53 ARG HB2 H 1 2.14 0.02 . 2 . . . . 53 ARG HB2 . 16473 1 415 . 1 1 53 53 ARG HB3 H 1 1.92 0.02 . 2 . . . . 53 ARG HB3 . 16473 1 416 . 1 1 53 53 ARG HD2 H 1 3.31 0.02 . 2 . . . . 53 ARG HD2 . 16473 1 417 . 1 1 53 53 ARG HD3 H 1 3.31 0.02 . 2 . . . . 53 ARG HD3 . 16473 1 418 . 1 1 53 53 ARG HG2 H 1 1.97 0.02 . 2 . . . . 53 ARG HG2 . 16473 1 419 . 1 1 53 53 ARG HG3 H 1 1.97 0.02 . 2 . . . . 53 ARG HG3 . 16473 1 420 . 1 1 53 53 ARG C C 13 177.6 0.2 . 1 . . . . 53 ARG C . 16473 1 421 . 1 1 53 53 ARG CA C 13 54.7 0.2 . 1 . . . . 53 ARG CA . 16473 1 422 . 1 1 53 53 ARG CB C 13 30.3 0.2 . 1 . . . . 53 ARG CB . 16473 1 423 . 1 1 53 53 ARG CD C 13 43.6 0.2 . 1 . . . . 53 ARG CD . 16473 1 424 . 1 1 53 53 ARG CG C 13 27.6 0.2 . 1 . . . . 53 ARG CG . 16473 1 425 . 1 1 53 53 ARG N N 15 129.1 0.2 . 1 . . . . 53 ARG N . 16473 1 426 . 1 1 54 54 TRP H H 1 10.28 0.02 . 1 . . . . 54 TRP H . 16473 1 427 . 1 1 54 54 TRP HA H 1 3.91 0.02 . 1 . . . . 54 TRP HA . 16473 1 428 . 1 1 54 54 TRP HB2 H 1 3.00 0.02 . 2 . . . . 54 TRP HB2 . 16473 1 429 . 1 1 54 54 TRP HB3 H 1 2.68 0.02 . 2 . . . . 54 TRP HB3 . 16473 1 430 . 1 1 54 54 TRP HD1 H 1 6.64 0.02 . 1 . . . . 54 TRP HD1 . 16473 1 431 . 1 1 54 54 TRP HE1 H 1 9.54 0.02 . 1 . . . . 54 TRP HE1 . 16473 1 432 . 1 1 54 54 TRP HE3 H 1 6.41 0.02 . 1 . . . . 54 TRP HE3 . 16473 1 433 . 1 1 54 54 TRP HH2 H 1 5.54 0.02 . 1 . . . . 54 TRP HH2 . 16473 1 434 . 1 1 54 54 TRP HZ2 H 1 7.33 0.02 . 1 . . . . 54 TRP HZ2 . 16473 1 435 . 1 1 54 54 TRP HZ3 H 1 5.82 0.02 . 1 . . . . 54 TRP HZ3 . 16473 1 436 . 1 1 54 54 TRP C C 13 178.9 0.2 . 1 . . . . 54 TRP C . 16473 1 437 . 1 1 54 54 TRP CA C 13 60.1 0.2 . 1 . . . . 54 TRP CA . 16473 1 438 . 1 1 54 54 TRP CB C 13 31.8 0.2 . 1 . . . . 54 TRP CB . 16473 1 439 . 1 1 54 54 TRP CD1 C 13 125.8 0.2 . 1 . . . . 54 TRP CD1 . 16473 1 440 . 1 1 54 54 TRP CE3 C 13 120.7 0.2 . 1 . . . . 54 TRP CE3 . 16473 1 441 . 1 1 54 54 TRP CH2 C 13 123.4 0.2 . 1 . . . . 54 TRP CH2 . 16473 1 442 . 1 1 54 54 TRP CZ2 C 13 114.6 0.2 . 1 . . . . 54 TRP CZ2 . 16473 1 443 . 1 1 54 54 TRP CZ3 C 13 123.4 0.2 . 1 . . . . 54 TRP CZ3 . 16473 1 444 . 1 1 54 54 TRP N N 15 124.1 0.2 . 1 . . . . 54 TRP N . 16473 1 445 . 1 1 54 54 TRP NE1 N 15 124.7 0.2 . 1 . . . . 54 TRP NE1 . 16473 1 446 . 1 1 55 55 ASP H H 1 8.66 0.02 . 1 . . . . 55 ASP H . 16473 1 447 . 1 1 55 55 ASP HA H 1 4.18 0.02 . 1 . . . . 55 ASP HA . 16473 1 448 . 1 1 55 55 ASP HB2 H 1 2.67 0.02 . 2 . . . . 55 ASP HB2 . 16473 1 449 . 1 1 55 55 ASP HB3 H 1 2.38 0.02 . 2 . . . . 55 ASP HB3 . 16473 1 450 . 1 1 55 55 ASP C C 13 175.9 0.2 . 1 . . . . 55 ASP C . 16473 1 451 . 1 1 55 55 ASP CA C 13 56.2 0.2 . 1 . . . . 55 ASP CA . 16473 1 452 . 1 1 55 55 ASP CB C 13 40.5 0.2 . 1 . . . . 55 ASP CB . 16473 1 453 . 1 1 55 55 ASP N N 15 114.0 0.2 . 1 . . . . 55 ASP N . 16473 1 454 . 1 1 56 56 ASP H H 1 7.93 0.02 . 1 . . . . 56 ASP H . 16473 1 455 . 1 1 56 56 ASP HA H 1 4.60 0.02 . 1 . . . . 56 ASP HA . 16473 1 456 . 1 1 56 56 ASP HB2 H 1 2.75 0.02 . 2 . . . . 56 ASP HB2 . 16473 1 457 . 1 1 56 56 ASP HB3 H 1 2.61 0.02 . 2 . . . . 56 ASP HB3 . 16473 1 458 . 1 1 56 56 ASP C C 13 176.2 0.2 . 1 . . . . 56 ASP C . 16473 1 459 . 1 1 56 56 ASP CA C 13 54.3 0.2 . 1 . . . . 56 ASP CA . 16473 1 460 . 1 1 56 56 ASP CB C 13 41.6 0.2 . 1 . . . . 56 ASP CB . 16473 1 461 . 1 1 56 56 ASP N N 15 116.3 0.2 . 1 . . . . 56 ASP N . 16473 1 462 . 1 1 57 57 ILE H H 1 6.95 0.02 . 1 . . . . 57 ILE H . 16473 1 463 . 1 1 57 57 ILE HA H 1 3.73 0.02 . 1 . . . . 57 ILE HA . 16473 1 464 . 1 1 57 57 ILE HB H 1 0.71 0.02 . 1 . . . . 57 ILE HB . 16473 1 465 . 1 1 57 57 ILE HD11 H 1 -0.52 0.02 . 1 . . . . 57 ILE MD . 16473 1 466 . 1 1 57 57 ILE HD12 H 1 -0.52 0.02 . 1 . . . . 57 ILE MD . 16473 1 467 . 1 1 57 57 ILE HD13 H 1 -0.52 0.02 . 1 . . . . 57 ILE MD . 16473 1 468 . 1 1 57 57 ILE HG12 H 1 0.94 0.02 . 2 . . . . 57 ILE HG12 . 16473 1 469 . 1 1 57 57 ILE HG13 H 1 0.30 0.02 . 2 . . . . 57 ILE HG13 . 16473 1 470 . 1 1 57 57 ILE HG21 H 1 -0.00 0.02 . 1 . . . . 57 ILE MG . 16473 1 471 . 1 1 57 57 ILE HG22 H 1 -0.00 0.02 . 1 . . . . 57 ILE MG . 16473 1 472 . 1 1 57 57 ILE HG23 H 1 -0.00 0.02 . 1 . . . . 57 ILE MG . 16473 1 473 . 1 1 57 57 ILE CA C 13 58.9 0.2 . 1 . . . . 57 ILE CA . 16473 1 474 . 1 1 57 57 ILE CB C 13 38.1 0.2 . 1 . . . . 57 ILE CB . 16473 1 475 . 1 1 57 57 ILE CD1 C 13 11.8 0.2 . 1 . . . . 57 ILE CD1 . 16473 1 476 . 1 1 57 57 ILE CG1 C 13 27.6 0.2 . 1 . . . . 57 ILE CG1 . 16473 1 477 . 1 1 57 57 ILE CG2 C 13 14.8 0.2 . 1 . . . . 57 ILE CG2 . 16473 1 478 . 1 1 57 57 ILE N N 15 125.5 0.2 . 1 . . . . 57 ILE N . 16473 1 479 . 1 1 58 58 PRO HA H 1 4.19 0.02 . 1 . . . . 58 PRO HA . 16473 1 480 . 1 1 58 58 PRO HB2 H 1 2.38 0.02 . 2 . . . . 58 PRO HB2 . 16473 1 481 . 1 1 58 58 PRO HB3 H 1 2.01 0.02 . 2 . . . . 58 PRO HB3 . 16473 1 482 . 1 1 58 58 PRO HD2 H 1 3.74 0.02 . 2 . . . . 58 PRO HD2 . 16473 1 483 . 1 1 58 58 PRO HD3 H 1 3.23 0.02 . 2 . . . . 58 PRO HD3 . 16473 1 484 . 1 1 58 58 PRO HG2 H 1 2.08 0.02 . 2 . . . . 58 PRO HG2 . 16473 1 485 . 1 1 58 58 PRO HG3 H 1 1.95 0.02 . 2 . . . . 58 PRO HG3 . 16473 1 486 . 1 1 58 58 PRO C C 13 176.2 0.2 . 1 . . . . 58 PRO C . 16473 1 487 . 1 1 58 58 PRO CA C 13 63.5 0.2 . 1 . . . . 58 PRO CA . 16473 1 488 . 1 1 58 58 PRO CB C 13 32.8 0.2 . 1 . . . . 58 PRO CB . 16473 1 489 . 1 1 58 58 PRO CD C 13 51.1 0.2 . 1 . . . . 58 PRO CD . 16473 1 490 . 1 1 58 58 PRO CG C 13 27.8 0.2 . 1 . . . . 58 PRO CG . 16473 1 491 . 1 1 59 59 ASP H H 1 8.45 0.02 . 1 . . . . 59 ASP H . 16473 1 492 . 1 1 59 59 ASP HA H 1 4.17 0.02 . 1 . . . . 59 ASP HA . 16473 1 493 . 1 1 59 59 ASP HB2 H 1 2.65 0.02 . 2 . . . . 59 ASP HB2 . 16473 1 494 . 1 1 59 59 ASP HB3 H 1 2.57 0.02 . 2 . . . . 59 ASP HB3 . 16473 1 495 . 1 1 59 59 ASP C C 13 176.0 0.2 . 1 . . . . 59 ASP C . 16473 1 496 . 1 1 59 59 ASP CA C 13 56.8 0.2 . 1 . . . . 59 ASP CA . 16473 1 497 . 1 1 59 59 ASP CB C 13 40.8 0.2 . 1 . . . . 59 ASP CB . 16473 1 498 . 1 1 59 59 ASP N N 15 119.6 0.2 . 1 . . . . 59 ASP N . 16473 1 499 . 1 1 60 60 ASP H H 1 8.12 0.02 . 1 . . . . 60 ASP H . 16473 1 500 . 1 1 60 60 ASP HA H 1 4.56 0.02 . 1 . . . . 60 ASP HA . 16473 1 501 . 1 1 60 60 ASP HB2 H 1 2.88 0.02 . 2 . . . . 60 ASP HB2 . 16473 1 502 . 1 1 60 60 ASP HB3 H 1 2.56 0.02 . 2 . . . . 60 ASP HB3 . 16473 1 503 . 1 1 60 60 ASP C C 13 175.7 0.2 . 1 . . . . 60 ASP C . 16473 1 504 . 1 1 60 60 ASP CA C 13 52.8 0.2 . 1 . . . . 60 ASP CA . 16473 1 505 . 1 1 60 60 ASP CB C 13 39.6 0.2 . 1 . . . . 60 ASP CB . 16473 1 506 . 1 1 60 60 ASP N N 15 114.5 0.2 . 1 . . . . 60 ASP N . 16473 1 507 . 1 1 61 61 TRP H H 1 7.73 0.02 . 1 . . . . 61 TRP H . 16473 1 508 . 1 1 61 61 TRP HA H 1 4.20 0.02 . 1 . . . . 61 TRP HA . 16473 1 509 . 1 1 61 61 TRP HB2 H 1 2.97 0.02 . 2 . . . . 61 TRP HB2 . 16473 1 510 . 1 1 61 61 TRP HB3 H 1 2.66 0.02 . 2 . . . . 61 TRP HB3 . 16473 1 511 . 1 1 61 61 TRP HD1 H 1 7.26 0.02 . 1 . . . . 61 TRP HD1 . 16473 1 512 . 1 1 61 61 TRP HE1 H 1 10.81 0.02 . 1 . . . . 61 TRP HE1 . 16473 1 513 . 1 1 61 61 TRP HE3 H 1 6.39 0.02 . 1 . . . . 61 TRP HE3 . 16473 1 514 . 1 1 61 61 TRP HH2 H 1 6.73 0.02 . 1 . . . . 61 TRP HH2 . 16473 1 515 . 1 1 61 61 TRP HZ2 H 1 6.82 0.02 . 1 . . . . 61 TRP HZ2 . 16473 1 516 . 1 1 61 61 TRP HZ3 H 1 6.13 0.02 . 1 . . . . 61 TRP HZ3 . 16473 1 517 . 1 1 61 61 TRP C C 13 173.9 0.2 . 1 . . . . 61 TRP C . 16473 1 518 . 1 1 61 61 TRP CA C 13 60.3 0.2 . 1 . . . . 61 TRP CA . 16473 1 519 . 1 1 61 61 TRP CB C 13 29.1 0.2 . 1 . . . . 61 TRP CB . 16473 1 520 . 1 1 61 61 TRP CD1 C 13 126.0 0.2 . 1 . . . . 61 TRP CD1 . 16473 1 521 . 1 1 61 61 TRP CE3 C 13 118.7 0.2 . 1 . . . . 61 TRP CE3 . 16473 1 522 . 1 1 61 61 TRP CH2 C 13 122.6 0.2 . 1 . . . . 61 TRP CH2 . 16473 1 523 . 1 1 61 61 TRP CZ2 C 13 112.6 0.2 . 1 . . . . 61 TRP CZ2 . 16473 1 524 . 1 1 61 61 TRP CZ3 C 13 121.2 0.2 . 1 . . . . 61 TRP CZ3 . 16473 1 525 . 1 1 61 61 TRP N N 15 123.6 0.2 . 1 . . . . 61 TRP N . 16473 1 526 . 1 1 61 61 TRP NE1 N 15 131.2 0.2 . 1 . . . . 61 TRP NE1 . 16473 1 527 . 1 1 62 62 SER H H 1 6.31 0.02 . 1 . . . . 62 SER H . 16473 1 528 . 1 1 62 62 SER HA H 1 4.57 0.02 . 1 . . . . 62 SER HA . 16473 1 529 . 1 1 62 62 SER HB2 H 1 3.28 0.02 . 2 . . . . 62 SER HB2 . 16473 1 530 . 1 1 62 62 SER HB3 H 1 3.17 0.02 . 2 . . . . 62 SER HB3 . 16473 1 531 . 1 1 62 62 SER C C 13 170.7 0.2 . 1 . . . . 62 SER C . 16473 1 532 . 1 1 62 62 SER CA C 13 55.0 0.2 . 1 . . . . 62 SER CA . 16473 1 533 . 1 1 62 62 SER CB C 13 66.3 0.2 . 1 . . . . 62 SER CB . 16473 1 534 . 1 1 62 62 SER N N 15 117.5 0.02 . 1 . . . . 62 SER N . 16473 1 535 . 1 1 63 63 CYS H H 1 9.15 0.02 . 1 . . . . 63 CYS H . 16473 1 536 . 1 1 63 63 CYS HA H 1 3.54 0.02 . 1 . . . . 63 CYS HA . 16473 1 537 . 1 1 63 63 CYS HB2 H 1 2.92 0.02 . 2 . . . . 63 CYS HB2 . 16473 1 538 . 1 1 63 63 CYS HB3 H 1 2.92 0.02 . 2 . . . . 63 CYS HB3 . 16473 1 539 . 1 1 63 63 CYS CA C 13 57.1 0.2 . 1 . . . . 63 CYS CA . 16473 1 540 . 1 1 63 63 CYS CB C 13 31.1 0.2 . 1 . . . . 63 CYS CB . 16473 1 541 . 1 1 63 63 CYS N N 15 122.3 0.2 . 1 . . . . 63 CYS N . 16473 1 542 . 1 1 64 64 PRO HA H 1 3.96 0.02 . 1 . . . . 64 PRO HA . 16473 1 543 . 1 1 64 64 PRO HB2 H 1 2.42 0.02 . 2 . . . . 64 PRO HB2 . 16473 1 544 . 1 1 64 64 PRO HB3 H 1 1.31 0.02 . 2 . . . . 64 PRO HB3 . 16473 1 545 . 1 1 64 64 PRO HD2 H 1 3.07 0.02 . 2 . . . . 64 PRO HD2 . 16473 1 546 . 1 1 64 64 PRO HD3 H 1 1.76 0.02 . 2 . . . . 64 PRO HD3 . 16473 1 547 . 1 1 64 64 PRO HG2 H 1 1.24 0.02 . 2 . . . . 64 PRO HG2 . 16473 1 548 . 1 1 64 64 PRO HG3 H 1 0.55 0.02 . 2 . . . . 64 PRO HG3 . 16473 1 549 . 1 1 64 64 PRO C C 13 176.7 0.2 . 1 . . . . 64 PRO C . 16473 1 550 . 1 1 64 64 PRO CA C 13 64.2 0.2 . 1 . . . . 64 PRO CA . 16473 1 551 . 1 1 64 64 PRO CB C 13 32.8 0.2 . 1 . . . . 64 PRO CB . 16473 1 552 . 1 1 64 64 PRO CD C 13 51.4 0.2 . 1 . . . . 64 PRO CD . 16473 1 553 . 1 1 64 64 PRO CG C 13 26.9 0.2 . 1 . . . . 64 PRO CG . 16473 1 554 . 1 1 65 65 ASP H H 1 8.16 0.02 . 1 . . . . 65 ASP H . 16473 1 555 . 1 1 65 65 ASP HA H 1 4.80 0.02 . 1 . . . . 65 ASP HA . 16473 1 556 . 1 1 65 65 ASP HB2 H 1 2.84 0.02 . 2 . . . . 65 ASP HB2 . 16473 1 557 . 1 1 65 65 ASP HB3 H 1 2.74 0.02 . 2 . . . . 65 ASP HB3 . 16473 1 558 . 1 1 65 65 ASP C C 13 178.2 0.2 . 1 . . . . 65 ASP C . 16473 1 559 . 1 1 65 65 ASP CA C 13 55.3 0.2 . 1 . . . . 65 ASP CA . 16473 1 560 . 1 1 65 65 ASP CB C 13 42.6 0.2 . 1 . . . . 65 ASP CB . 16473 1 561 . 1 1 65 65 ASP N N 15 119.0 0.2 . 1 . . . . 65 ASP N . 16473 1 562 . 1 1 66 66 CYS H H 1 8.66 0.02 . 1 . . . . 66 CYS H . 16473 1 563 . 1 1 66 66 CYS HA H 1 4.98 0.02 . 1 . . . . 66 CYS HA . 16473 1 564 . 1 1 66 66 CYS HB2 H 1 3.15 0.02 . 2 . . . . 66 CYS HB2 . 16473 1 565 . 1 1 66 66 CYS HB3 H 1 2.47 0.02 . 2 . . . . 66 CYS HB3 . 16473 1 566 . 1 1 66 66 CYS C C 13 177.1 0.2 . 1 . . . . 66 CYS C . 16473 1 567 . 1 1 66 66 CYS CA C 13 59.0 0.2 . 1 . . . . 66 CYS CA . 16473 1 568 . 1 1 66 66 CYS CB C 13 33.3 0.2 . 1 . . . . 66 CYS CB . 16473 1 569 . 1 1 66 66 CYS N N 15 121.3 0.2 . 1 . . . . 66 CYS N . 16473 1 570 . 1 1 67 67 GLY H H 1 8.22 0.02 . 1 . . . . 67 GLY H . 16473 1 571 . 1 1 67 67 GLY HA2 H 1 4.12 0.02 . 2 . . . . 67 GLY HA2 . 16473 1 572 . 1 1 67 67 GLY HA3 H 1 3.57 0.02 . 2 . . . . 67 GLY HA3 . 16473 1 573 . 1 1 67 67 GLY C C 13 173.4 0.2 . 1 . . . . 67 GLY C . 16473 1 574 . 1 1 67 67 GLY CA C 13 46.0 0.2 . 1 . . . . 67 GLY CA . 16473 1 575 . 1 1 67 67 GLY N N 15 113.2 0.2 . 1 . . . . 67 GLY N . 16473 1 576 . 1 1 68 68 ALA H H 1 8.97 0.02 . 1 . . . . 68 ALA H . 16473 1 577 . 1 1 68 68 ALA HA H 1 4.13 0.02 . 1 . . . . 68 ALA HA . 16473 1 578 . 1 1 68 68 ALA HB1 H 1 1.55 0.02 . 1 . . . . 68 ALA MB . 16473 1 579 . 1 1 68 68 ALA HB2 H 1 1.55 0.02 . 1 . . . . 68 ALA MB . 16473 1 580 . 1 1 68 68 ALA HB3 H 1 1.55 0.02 . 1 . . . . 68 ALA MB . 16473 1 581 . 1 1 68 68 ALA C C 13 175.7 0.2 . 1 . . . . 68 ALA C . 16473 1 582 . 1 1 68 68 ALA CA C 13 53.3 0.2 . 1 . . . . 68 ALA CA . 16473 1 583 . 1 1 68 68 ALA CB C 13 20.8 0.2 . 1 . . . . 68 ALA CB . 16473 1 584 . 1 1 68 68 ALA N N 15 128.3 0.2 . 1 . . . . 68 ALA N . 16473 1 585 . 1 1 69 69 ALA H H 1 8.41 0.02 . 1 . . . . 69 ALA H . 16473 1 586 . 1 1 69 69 ALA HA H 1 4.28 0.02 . 1 . . . . 69 ALA HA . 16473 1 587 . 1 1 69 69 ALA HB1 H 1 1.56 0.02 . 1 . . . . 69 ALA MB . 16473 1 588 . 1 1 69 69 ALA HB2 H 1 1.56 0.02 . 1 . . . . 69 ALA MB . 16473 1 589 . 1 1 69 69 ALA HB3 H 1 1.56 0.02 . 1 . . . . 69 ALA MB . 16473 1 590 . 1 1 69 69 ALA CA C 13 51.8 0.2 . 1 . . . . 69 ALA CA . 16473 1 591 . 1 1 69 69 ALA CB C 13 20.3 0.2 . 1 . . . . 69 ALA CB . 16473 1 592 . 1 1 69 69 ALA N N 15 121.0 0.2 . 1 . . . . 69 ALA N . 16473 1 593 . 1 1 70 70 LYS H H 1 8.42 0.02 . 1 . . . . 70 LYS H . 16473 1 594 . 1 1 70 70 LYS HA H 1 4.06 0.02 . 1 . . . . 70 LYS HA . 16473 1 595 . 1 1 70 70 LYS HB2 H 1 1.91 0.02 . 2 . . . . 70 LYS HB2 . 16473 1 596 . 1 1 70 70 LYS HB3 H 1 1.79 0.02 . 2 . . . . 70 LYS HB3 . 16473 1 597 . 1 1 70 70 LYS HG2 H 1 1.28 0.02 . 2 . . . . 70 LYS HG2 . 16473 1 598 . 1 1 70 70 LYS HG3 H 1 1.17 0.02 . 2 . . . . 70 LYS HG3 . 16473 1 599 . 1 1 70 70 LYS C C 13 178.5 0.2 . 1 . . . . 70 LYS C . 16473 1 600 . 1 1 70 70 LYS CA C 13 60.3 0.2 . 1 . . . . 70 LYS CA . 16473 1 601 . 1 1 70 70 LYS CB C 13 33.0 0.2 . 1 . . . . 70 LYS CB . 16473 1 602 . 1 1 70 70 LYS CD C 13 26.0 0.2 . 1 . . . . 70 LYS CD . 16473 1 603 . 1 1 70 70 LYS CG C 13 29.9 0.2 . 1 . . . . 70 LYS CG . 16473 1 604 . 1 1 70 70 LYS N N 15 120.0 0.2 . 1 . . . . 70 LYS N . 16473 1 605 . 1 1 71 71 SER H H 1 7.89 0.02 . 1 . . . . 71 SER H . 16473 1 606 . 1 1 71 71 SER HA H 1 4.44 0.02 . 1 . . . . 71 SER HA . 16473 1 607 . 1 1 71 71 SER HB2 H 1 4.20 0.02 . 2 . . . . 71 SER HB2 . 16473 1 608 . 1 1 71 71 SER HB3 H 1 3.96 0.02 . 2 . . . . 71 SER HB3 . 16473 1 609 . 1 1 71 71 SER C C 13 174.9 0.2 . 1 . . . . 71 SER C . 16473 1 610 . 1 1 71 71 SER CA C 13 60.1 0.2 . 1 . . . . 71 SER CA . 16473 1 611 . 1 1 71 71 SER CB C 13 62.8 0.2 . 1 . . . . 71 SER CB . 16473 1 612 . 1 1 71 71 SER N N 15 108.9 0.2 . 1 . . . . 71 SER N . 16473 1 613 . 1 1 72 72 ASP H H 1 8.48 0.02 . 1 . . . . 72 ASP H . 16473 1 614 . 1 1 72 72 ASP HA H 1 5.08 0.02 . 1 . . . . 72 ASP HA . 16473 1 615 . 1 1 72 72 ASP HB2 H 1 3.14 0.02 . 2 . . . . 72 ASP HB2 . 16473 1 616 . 1 1 72 72 ASP HB3 H 1 3.05 0.02 . 2 . . . . 72 ASP HB3 . 16473 1 617 . 1 1 72 72 ASP C C 13 173.4 0.2 . 1 . . . . 72 ASP C . 16473 1 618 . 1 1 72 72 ASP CA C 13 54.6 0.2 . 1 . . . . 72 ASP CA . 16473 1 619 . 1 1 72 72 ASP CB C 13 40.9 0.2 . 1 . . . . 72 ASP CB . 16473 1 620 . 1 1 72 72 ASP N N 15 123.7 0.2 . 1 . . . . 72 ASP N . 16473 1 621 . 1 1 73 73 PHE H H 1 7.74 0.02 . 1 . . . . 73 PHE H . 16473 1 622 . 1 1 73 73 PHE HA H 1 5.42 0.02 . 1 . . . . 73 PHE HA . 16473 1 623 . 1 1 73 73 PHE HB2 H 1 3.81 0.02 . 2 . . . . 73 PHE HB2 . 16473 1 624 . 1 1 73 73 PHE HB3 H 1 2.50 0.02 . 2 . . . . 73 PHE HB3 . 16473 1 625 . 1 1 73 73 PHE HD1 H 1 7.40 0.02 . 3 . . . . 73 PHE HD1 . 16473 1 626 . 1 1 73 73 PHE HD2 H 1 7.40 0.02 . 3 . . . . 73 PHE HD2 . 16473 1 627 . 1 1 73 73 PHE C C 13 176.5 0.2 . 1 . . . . 73 PHE C . 16473 1 628 . 1 1 73 73 PHE CA C 13 57.0 0.2 . 1 . . . . 73 PHE CA . 16473 1 629 . 1 1 73 73 PHE CB C 13 42.9 0.2 . 1 . . . . 73 PHE CB . 16473 1 630 . 1 1 73 73 PHE CD1 C 13 132.6 0.2 . 3 . . . . 73 PHE CD1 . 16473 1 631 . 1 1 73 73 PHE CD2 C 13 132.6 0.2 . 3 . . . . 73 PHE CD2 . 16473 1 632 . 1 1 73 73 PHE N N 15 118.0 0.2 . 1 . . . . 73 PHE N . 16473 1 633 . 1 1 74 74 GLU H H 1 9.03 0.02 . 1 . . . . 74 GLU H . 16473 1 634 . 1 1 74 74 GLU HA H 1 4.85 0.02 . 1 . . . . 74 GLU HA . 16473 1 635 . 1 1 74 74 GLU HB2 H 1 1.94 0.02 . 2 . . . . 74 GLU HB2 . 16473 1 636 . 1 1 74 74 GLU HB3 H 1 1.94 0.02 . 2 . . . . 74 GLU HB3 . 16473 1 637 . 1 1 74 74 GLU HG2 H 1 2.30 0.02 . 2 . . . . 74 GLU HG2 . 16473 1 638 . 1 1 74 74 GLU HG3 H 1 2.18 0.02 . 2 . . . . 74 GLU HG3 . 16473 1 639 . 1 1 74 74 GLU C C 13 174.8 0.2 . 1 . . . . 74 GLU C . 16473 1 640 . 1 1 74 74 GLU CA C 13 53.5 0.2 . 1 . . . . 74 GLU CA . 16473 1 641 . 1 1 74 74 GLU CB C 13 33.3 0.2 . 1 . . . . 74 GLU CB . 16473 1 642 . 1 1 74 74 GLU CG C 13 35.7 0.2 . 1 . . . . 74 GLU CG . 16473 1 643 . 1 1 74 74 GLU N N 15 119.3 0.2 . 1 . . . . 74 GLU N . 16473 1 644 . 1 1 75 75 MET H H 1 8.83 0.02 . 1 . . . . 75 MET H . 16473 1 645 . 1 1 75 75 MET HA H 1 3.67 0.02 . 1 . . . . 75 MET HA . 16473 1 646 . 1 1 75 75 MET HB2 H 1 1.77 0.02 . 2 . . . . 75 MET HB2 . 16473 1 647 . 1 1 75 75 MET HB3 H 1 1.62 0.02 . 2 . . . . 75 MET HB3 . 16473 1 648 . 1 1 75 75 MET HE1 H 1 2.02 0.02 . 1 . . . . 75 MET ME . 16473 1 649 . 1 1 75 75 MET HE2 H 1 2.02 0.02 . 1 . . . . 75 MET ME . 16473 1 650 . 1 1 75 75 MET HE3 H 1 2.02 0.02 . 1 . . . . 75 MET ME . 16473 1 651 . 1 1 75 75 MET HG2 H 1 1.92 0.02 . 2 . . . . 75 MET HG2 . 16473 1 652 . 1 1 75 75 MET HG3 H 1 1.69 0.02 . 2 . . . . 75 MET HG3 . 16473 1 653 . 1 1 75 75 MET C C 13 176.0 0.2 . 1 . . . . 75 MET C . 16473 1 654 . 1 1 75 75 MET CA C 13 56.2 0.2 . 1 . . . . 75 MET CA . 16473 1 655 . 1 1 75 75 MET CB C 13 33.3 0.2 . 1 . . . . 75 MET CB . 16473 1 656 . 1 1 75 75 MET CE C 13 16.7 0.2 . 1 . . . . 75 MET CE . 16473 1 657 . 1 1 75 75 MET CG C 13 31.0 0.2 . 1 . . . . 75 MET CG . 16473 1 658 . 1 1 75 75 MET N N 15 125.2 0.2 . 1 . . . . 75 MET N . 16473 1 659 . 1 1 76 76 VAL H H 1 8.62 0.02 . 1 . . . . 76 VAL H . 16473 1 660 . 1 1 76 76 VAL HA H 1 3.93 0.02 . 1 . . . . 76 VAL HA . 16473 1 661 . 1 1 76 76 VAL HB H 1 1.81 0.02 . 1 . . . . 76 VAL HB . 16473 1 662 . 1 1 76 76 VAL HG11 H 1 0.79 0.02 . 2 . . . . 76 VAL MG1 . 16473 1 663 . 1 1 76 76 VAL HG12 H 1 0.79 0.02 . 2 . . . . 76 VAL MG1 . 16473 1 664 . 1 1 76 76 VAL HG13 H 1 0.79 0.02 . 2 . . . . 76 VAL MG1 . 16473 1 665 . 1 1 76 76 VAL HG21 H 1 0.69 0.02 . 2 . . . . 76 VAL MG2 . 16473 1 666 . 1 1 76 76 VAL HG22 H 1 0.69 0.02 . 2 . . . . 76 VAL MG2 . 16473 1 667 . 1 1 76 76 VAL HG23 H 1 0.69 0.02 . 2 . . . . 76 VAL MG2 . 16473 1 668 . 1 1 76 76 VAL C C 13 175.2 0.2 . 1 . . . . 76 VAL C . 16473 1 669 . 1 1 76 76 VAL CA C 13 62.0 0.2 . 1 . . . . 76 VAL CA . 16473 1 670 . 1 1 76 76 VAL CB C 13 32.9 0.2 . 1 . . . . 76 VAL CB . 16473 1 671 . 1 1 76 76 VAL CG1 C 13 21.2 0.2 . 2 . . . . 76 VAL CG1 . 16473 1 672 . 1 1 76 76 VAL CG2 C 13 21.4 0.2 . 2 . . . . 76 VAL CG2 . 16473 1 673 . 1 1 76 76 VAL N N 15 128.4 0.2 . 1 . . . . 76 VAL N . 16473 1 674 . 1 1 77 77 GLU H H 1 8.50 0.02 . 1 . . . . 77 GLU H . 16473 1 675 . 1 1 77 77 GLU HA H 1 4.33 0.02 . 1 . . . . 77 GLU HA . 16473 1 676 . 1 1 77 77 GLU HB2 H 1 1.97 0.02 . 2 . . . . 77 GLU HB2 . 16473 1 677 . 1 1 77 77 GLU HB3 H 1 1.85 0.02 . 2 . . . . 77 GLU HB3 . 16473 1 678 . 1 1 77 77 GLU HG2 H 1 2.20 0.02 . 2 . . . . 77 GLU HG2 . 16473 1 679 . 1 1 77 77 GLU HG3 H 1 2.11 0.02 . 2 . . . . 77 GLU HG3 . 16473 1 680 . 1 1 77 77 GLU CA C 13 56.1 0.2 . 1 . . . . 77 GLU CA . 16473 1 681 . 1 1 77 77 GLU CB C 13 30.3 0.2 . 1 . . . . 77 GLU CB . 16473 1 682 . 1 1 77 77 GLU CG C 13 36.3 0.2 . 1 . . . . 77 GLU CG . 16473 1 683 . 1 1 77 77 GLU N N 15 126.6 0.2 . 1 . . . . 77 GLU N . 16473 1 684 . 1 1 78 78 VAL H H 1 8.06 0.02 . 1 . . . . 78 VAL H . 16473 1 685 . 1 1 78 78 VAL HA H 1 4.11 0.02 . 1 . . . . 78 VAL HA . 16473 1 686 . 1 1 78 78 VAL HB H 1 1.99 0.02 . 1 . . . . 78 VAL HB . 16473 1 687 . 1 1 78 78 VAL HG11 H 1 0.90 0.02 . 2 . . . . 78 VAL MG1 . 16473 1 688 . 1 1 78 78 VAL HG12 H 1 0.90 0.02 . 2 . . . . 78 VAL MG1 . 16473 1 689 . 1 1 78 78 VAL HG13 H 1 0.90 0.02 . 2 . . . . 78 VAL MG1 . 16473 1 690 . 1 1 78 78 VAL HG21 H 1 0.90 0.02 . 2 . . . . 78 VAL MG2 . 16473 1 691 . 1 1 78 78 VAL HG22 H 1 0.90 0.02 . 2 . . . . 78 VAL MG2 . 16473 1 692 . 1 1 78 78 VAL HG23 H 1 0.90 0.02 . 2 . . . . 78 VAL MG2 . 16473 1 693 . 1 1 78 78 VAL C C 13 175.1 0.2 . 1 . . . . 78 VAL C . 16473 1 694 . 1 1 78 78 VAL CA C 13 61.5 0.2 . 1 . . . . 78 VAL CA . 16473 1 695 . 1 1 78 78 VAL CB C 13 33.4 0.2 . 1 . . . . 78 VAL CB . 16473 1 696 . 1 1 78 78 VAL CG1 C 13 20.6 0.2 . 2 . . . . 78 VAL CG1 . 16473 1 697 . 1 1 78 78 VAL CG2 C 13 20.6 0.2 . 2 . . . . 78 VAL CG2 . 16473 1 698 . 1 1 78 78 VAL N N 15 122.4 0.2 . 1 . . . . 78 VAL N . 16473 1 699 . 1 1 79 79 ALA H H 1 8.49 0.02 . 1 . . . . 79 ALA H . 16473 1 700 . 1 1 79 79 ALA HA H 1 4.35 0.02 . 1 . . . . 79 ALA HA . 16473 1 701 . 1 1 79 79 ALA HB1 H 1 1.37 0.02 . 1 . . . . 79 ALA MB . 16473 1 702 . 1 1 79 79 ALA HB2 H 1 1.37 0.02 . 1 . . . . 79 ALA MB . 16473 1 703 . 1 1 79 79 ALA HB3 H 1 1.37 0.02 . 1 . . . . 79 ALA MB . 16473 1 704 . 1 1 79 79 ALA CA C 13 52.2 0.2 . 1 . . . . 79 ALA CA . 16473 1 705 . 1 1 79 79 ALA CB C 13 19.0 0.2 . 1 . . . . 79 ALA CB . 16473 1 706 . 1 1 79 79 ALA N N 15 128.7 0.2 . 1 . . . . 79 ALA N . 16473 1 707 . 1 1 80 80 ARG H H 1 8.53 0.02 . 1 . . . . 80 ARG H . 16473 1 708 . 1 1 80 80 ARG HA H 1 4.41 0.02 . 1 . . . . 80 ARG HA . 16473 1 709 . 1 1 80 80 ARG HB2 H 1 1.93 0.02 . 2 . . . . 80 ARG HB2 . 16473 1 710 . 1 1 80 80 ARG HB3 H 1 1.78 0.02 . 2 . . . . 80 ARG HB3 . 16473 1 711 . 1 1 80 80 ARG HD2 H 1 3.19 0.02 . 2 . . . . 80 ARG HD2 . 16473 1 712 . 1 1 80 80 ARG HD3 H 1 3.19 0.02 . 2 . . . . 80 ARG HD3 . 16473 1 713 . 1 1 80 80 ARG HG2 H 1 1.70 0.02 . 2 . . . . 80 ARG HG2 . 16473 1 714 . 1 1 80 80 ARG HG3 H 1 1.64 0.02 . 2 . . . . 80 ARG HG3 . 16473 1 715 . 1 1 80 80 ARG C C 13 175.5 0.2 . 1 . . . . 80 ARG C . 16473 1 716 . 1 1 80 80 ARG CA C 13 55.8 0.2 . 1 . . . . 80 ARG CA . 16473 1 717 . 1 1 80 80 ARG CB C 13 31.0 0.2 . 1 . . . . 80 ARG CB . 16473 1 718 . 1 1 80 80 ARG CD C 13 43.3 0.2 . 1 . . . . 80 ARG CD . 16473 1 719 . 1 1 80 80 ARG CG C 13 27.1 0.2 . 1 . . . . 80 ARG CG . 16473 1 720 . 1 1 80 80 ARG N N 15 122.1 0.2 . 1 . . . . 80 ARG N . 16473 1 721 . 1 1 81 81 SER H H 1 8.04 0.02 . 1 . . . . 81 SER H . 16473 1 722 . 1 1 81 81 SER HA H 1 4.27 0.02 . 1 . . . . 81 SER HA . 16473 1 723 . 1 1 81 81 SER HB2 H 1 3.85 0.02 . 2 . . . . 81 SER HB2 . 16473 1 724 . 1 1 81 81 SER HB3 H 1 3.85 0.02 . 2 . . . . 81 SER HB3 . 16473 1 725 . 1 1 81 81 SER CA C 13 59.9 0.2 . 1 . . . . 81 SER CA . 16473 1 726 . 1 1 81 81 SER CB C 13 64.8 0.2 . 1 . . . . 81 SER CB . 16473 1 727 . 1 1 81 81 SER N N 15 122.5 0.2 . 1 . . . . 81 SER N . 16473 1 stop_ save_