data_17268 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17268 _Entry.Title ; Solution Structures of Oxidized and Reduced Thioredoxin C from M. tb ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-28 _Entry.Accession_date 2010-10-28 _Entry.Last_release_date 2013-07-01 _Entry.Original_release_date 2013-07-01 _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 Andrew Olson . L. . 17268 2 Sheng Cai . . . 17268 3 Daniel Sem . S. . 17268 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 1 'not applicable' 'not applicable' . 17268 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'M. tb' . 17268 Trx . 17268 TrxC . 17268 Tuberculosis . 17268 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17268 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 302 17268 '15N chemical shifts' 104 17268 '1H chemical shifts' 739 17268 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 . . 2013-07-01 2010-10-28 original author . 17268 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17242 'Thioredoxin C, reduced form' 17268 PDB 2L59 'BMRB Entry Tracking System' 17268 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17268 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23229911 _Citation.Full_citation . _Citation.Title 'Solution structures of Mycobacterium tuberculosis thioredoxin C and models of intact thioredoxin system suggest new approaches to inhibitor and drug design' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 81 _Citation.Journal_issue 4 _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 675 _Citation.Page_last 689 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andrew Olson . L. . 17268 1 2 Terrence Neumann . S. . 17268 1 3 Sheng Cai . . . 17268 1 4 Daniel Sem . S. . 17268 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17268 _Assembly.ID 1 _Assembly.Name Thioredoxin_C _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Thioredoxin C' 1 $Thioredoxin_C A . yes native no no . . . 17268 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 disulfide single . 1 . 1 CYS 37 37 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 17268 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Thioredoxin_C _Entity.Sf_category entity _Entity.Sf_framecode Thioredoxin_C _Entity.Entry_ID 17268 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MTDSEKSATIKVTDASFATD VLSSNKPVLVDFWATWCGPC KMVAPVLEEIATERATDLTV AKLDVDTNPETARNFQVVSI PTLILFKDGQPVKRIVGAKG KAALLRELSDVVPNLN ; _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12557.545 _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 BMRB 17242 . entity . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 2 no PDB 2I1U . "Mycobacterium Tuberculosis Thioredoxin C" . . . . . 100.00 121 100.00 100.00 1.26e-75 . . . . 17268 1 3 no PDB 2L4Q . "Solution Structures Of Oxidized And Reduced Thioredoxin C From M. Tb" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 4 no PDB 2L59 . "Solution Structures Of Oxidized And Reduced Thioredoxin C From M. Tb" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 5 no PDB 3NOF . "Mycobacterium Tuberculosis Thioredoxin C C40s Mutant" . . . . . 100.00 118 99.14 99.14 8.84e-75 . . . . 17268 1 6 no PDB 3O6T . "Mycobacterium Tuberculosis Thioredoxin C C40s Mutant In Complex With Quinol Inhibitor Pmx464" . . . . . 100.00 118 99.14 99.14 8.84e-75 . . . . 17268 1 7 no DBJ BAH28242 . "thioredoxin [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 8 no DBJ BAL68058 . "thioredoxin [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 9 no DBJ BAQ08156 . "thioredoxin [Mycobacterium tuberculosis str. Kurono]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 10 no DBJ GAA43797 . "thioredoxin [Mycobacterium tuberculosis NCGM2209]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 11 no EMBL CAA65071 . "thioredoxin reductase [Mycobacterium tuberculosis]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 12 no EMBL CAL70004 . "Thioredoxin trxC (TRX) (MPT46) [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 13 no EMBL CAL73962 . "Thioredoxin trxC [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 14 no EMBL CCC28997 . "thioredoxin TRXC (TRX) [Mycobacterium africanum GM041182]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 15 no EMBL CCC46265 . "thioredoxin TRXC (TRX) (MPT46) [Mycobacterium canettii CIPT 140010059]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 16 no GB AAK48398 . "thioredoxin [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 17 no GB ABQ75742 . "thioredoxin TrxC [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 18 no GB ABR08274 . "thioredoxin trxC [Mycobacterium tuberculosis F11]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 19 no GB ACT27071 . "thioredoxin trxC [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 20 no GB AEB06115 . "thioredoxin trxC [Mycobacterium tuberculosis KZN 4207]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 21 no REF NP_218431 . "thioredoxin TrxC [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 22 no REF NP_857580 . "thioredoxin [Mycobacterium bovis AF2122/97]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 23 no REF WP_003400164 . "MULTISPECIES: thioredoxin [Mycobacterium]" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 24 no REF WP_015288674 . "thioredoxin [Mycobacterium canettii]" . . . . . 100.00 116 99.14 99.14 2.61e-75 . . . . 17268 1 25 no REF WP_031662639 . "thioredoxin [Mycobacterium tuberculosis]" . . . . . 100.00 116 99.14 99.14 2.19e-75 . . . . 17268 1 26 no SP P0A617 . "RecName: Full=Thioredoxin; Short=Trx; AltName: Full=MPT46" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 27 no SP P9WG66 . "RecName: Full=Thioredoxin; Short=Trx; AltName: Full=MPT46" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 1 28 no SP P9WG67 . "RecName: Full=Thioredoxin; Short=Trx; AltName: Full=MPT46" . . . . . 100.00 116 100.00 100.00 5.36e-76 . . . . 17268 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 . 17268 1 2 . THR . 17268 1 3 . ASP . 17268 1 4 . SER . 17268 1 5 . GLU . 17268 1 6 . LYS . 17268 1 7 . SER . 17268 1 8 . ALA . 17268 1 9 . THR . 17268 1 10 . ILE . 17268 1 11 . LYS . 17268 1 12 . VAL . 17268 1 13 . THR . 17268 1 14 . ASP . 17268 1 15 . ALA . 17268 1 16 . SER . 17268 1 17 . PHE . 17268 1 18 . ALA . 17268 1 19 . THR . 17268 1 20 . ASP . 17268 1 21 . VAL . 17268 1 22 . LEU . 17268 1 23 . SER . 17268 1 24 . SER . 17268 1 25 . ASN . 17268 1 26 . LYS . 17268 1 27 . PRO . 17268 1 28 . VAL . 17268 1 29 . LEU . 17268 1 30 . VAL . 17268 1 31 . ASP . 17268 1 32 . PHE . 17268 1 33 . TRP . 17268 1 34 . ALA . 17268 1 35 . THR . 17268 1 36 . TRP . 17268 1 37 . CYS . 17268 1 38 . GLY . 17268 1 39 . PRO . 17268 1 40 . CYS . 17268 1 41 . LYS . 17268 1 42 . MET . 17268 1 43 . VAL . 17268 1 44 . ALA . 17268 1 45 . PRO . 17268 1 46 . VAL . 17268 1 47 . LEU . 17268 1 48 . GLU . 17268 1 49 . GLU . 17268 1 50 . ILE . 17268 1 51 . ALA . 17268 1 52 . THR . 17268 1 53 . GLU . 17268 1 54 . ARG . 17268 1 55 . ALA . 17268 1 56 . THR . 17268 1 57 . ASP . 17268 1 58 . LEU . 17268 1 59 . THR . 17268 1 60 . VAL . 17268 1 61 . ALA . 17268 1 62 . LYS . 17268 1 63 . LEU . 17268 1 64 . ASP . 17268 1 65 . VAL . 17268 1 66 . ASP . 17268 1 67 . THR . 17268 1 68 . ASN . 17268 1 69 . PRO . 17268 1 70 . GLU . 17268 1 71 . THR . 17268 1 72 . ALA . 17268 1 73 . ARG . 17268 1 74 . ASN . 17268 1 75 . PHE . 17268 1 76 . GLN . 17268 1 77 . VAL . 17268 1 78 . VAL . 17268 1 79 . SER . 17268 1 80 . ILE . 17268 1 81 . PRO . 17268 1 82 . THR . 17268 1 83 . LEU . 17268 1 84 . ILE . 17268 1 85 . LEU . 17268 1 86 . PHE . 17268 1 87 . LYS . 17268 1 88 . ASP . 17268 1 89 . GLY . 17268 1 90 . GLN . 17268 1 91 . PRO . 17268 1 92 . VAL . 17268 1 93 . LYS . 17268 1 94 . ARG . 17268 1 95 . ILE . 17268 1 96 . VAL . 17268 1 97 . GLY . 17268 1 98 . ALA . 17268 1 99 . LYS . 17268 1 100 . GLY . 17268 1 101 . LYS . 17268 1 102 . ALA . 17268 1 103 . ALA . 17268 1 104 . LEU . 17268 1 105 . LEU . 17268 1 106 . ARG . 17268 1 107 . GLU . 17268 1 108 . LEU . 17268 1 109 . SER . 17268 1 110 . ASP . 17268 1 111 . VAL . 17268 1 112 . VAL . 17268 1 113 . PRO . 17268 1 114 . ASN . 17268 1 115 . LEU . 17268 1 116 . ASN . 17268 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 17268 1 . THR 2 2 17268 1 . ASP 3 3 17268 1 . SER 4 4 17268 1 . GLU 5 5 17268 1 . LYS 6 6 17268 1 . SER 7 7 17268 1 . ALA 8 8 17268 1 . THR 9 9 17268 1 . ILE 10 10 17268 1 . LYS 11 11 17268 1 . VAL 12 12 17268 1 . THR 13 13 17268 1 . ASP 14 14 17268 1 . ALA 15 15 17268 1 . SER 16 16 17268 1 . PHE 17 17 17268 1 . ALA 18 18 17268 1 . THR 19 19 17268 1 . ASP 20 20 17268 1 . VAL 21 21 17268 1 . LEU 22 22 17268 1 . SER 23 23 17268 1 . SER 24 24 17268 1 . ASN 25 25 17268 1 . LYS 26 26 17268 1 . PRO 27 27 17268 1 . VAL 28 28 17268 1 . LEU 29 29 17268 1 . VAL 30 30 17268 1 . ASP 31 31 17268 1 . PHE 32 32 17268 1 . TRP 33 33 17268 1 . ALA 34 34 17268 1 . THR 35 35 17268 1 . TRP 36 36 17268 1 . CYS 37 37 17268 1 . GLY 38 38 17268 1 . PRO 39 39 17268 1 . CYS 40 40 17268 1 . LYS 41 41 17268 1 . MET 42 42 17268 1 . VAL 43 43 17268 1 . ALA 44 44 17268 1 . PRO 45 45 17268 1 . VAL 46 46 17268 1 . LEU 47 47 17268 1 . GLU 48 48 17268 1 . GLU 49 49 17268 1 . ILE 50 50 17268 1 . ALA 51 51 17268 1 . THR 52 52 17268 1 . GLU 53 53 17268 1 . ARG 54 54 17268 1 . ALA 55 55 17268 1 . THR 56 56 17268 1 . ASP 57 57 17268 1 . LEU 58 58 17268 1 . THR 59 59 17268 1 . VAL 60 60 17268 1 . ALA 61 61 17268 1 . LYS 62 62 17268 1 . LEU 63 63 17268 1 . ASP 64 64 17268 1 . VAL 65 65 17268 1 . ASP 66 66 17268 1 . THR 67 67 17268 1 . ASN 68 68 17268 1 . PRO 69 69 17268 1 . GLU 70 70 17268 1 . THR 71 71 17268 1 . ALA 72 72 17268 1 . ARG 73 73 17268 1 . ASN 74 74 17268 1 . PHE 75 75 17268 1 . GLN 76 76 17268 1 . VAL 77 77 17268 1 . VAL 78 78 17268 1 . SER 79 79 17268 1 . ILE 80 80 17268 1 . PRO 81 81 17268 1 . THR 82 82 17268 1 . LEU 83 83 17268 1 . ILE 84 84 17268 1 . LEU 85 85 17268 1 . PHE 86 86 17268 1 . LYS 87 87 17268 1 . ASP 88 88 17268 1 . GLY 89 89 17268 1 . GLN 90 90 17268 1 . PRO 91 91 17268 1 . VAL 92 92 17268 1 . LYS 93 93 17268 1 . ARG 94 94 17268 1 . ILE 95 95 17268 1 . VAL 96 96 17268 1 . GLY 97 97 17268 1 . ALA 98 98 17268 1 . LYS 99 99 17268 1 . GLY 100 100 17268 1 . LYS 101 101 17268 1 . ALA 102 102 17268 1 . ALA 103 103 17268 1 . LEU 104 104 17268 1 . LEU 105 105 17268 1 . ARG 106 106 17268 1 . GLU 107 107 17268 1 . LEU 108 108 17268 1 . SER 109 109 17268 1 . ASP 110 110 17268 1 . VAL 111 111 17268 1 . VAL 112 112 17268 1 . PRO 113 113 17268 1 . ASN 114 114 17268 1 . LEU 115 115 17268 1 . ASN 116 116 17268 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17268 _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 $Thioredoxin_C . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 17268 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 17268 _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 $Thioredoxin_C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-23b . . . . . . 17268 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 17268 _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 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17268 1 2 Thioredoxin_C '[U-13C; U-15N]' . . 1 $Thioredoxin_C . . 1.2 . . mM . . . . 17268 1 3 H20 'natural abundance' . . . . . . 90 . . % . . . . 17268 1 4 D20 'natural abundance' . . . . . . 10 . . % . . . . 17268 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 17268 _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' .05 . M 17268 1 pH 6.3 . pH 17268 1 pressure 1 . atm 17268 1 temperature 273 . K 17268 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17268 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17268 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17268 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17268 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17268 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17268 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17268 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17268 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17268 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17268 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17268 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17268 4 'data analysis' 17268 4 'peak picking' 17268 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17268 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17268 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17268 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 17268 _NMR_spectrometer.ID 1 _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 17268 _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 . 600 . . . 17268 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 17268 _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 . . . . . . . . . . . . . . . . 17268 1 2 '3D C(CO)NH' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 3 '3D HNCA' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $Sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17268 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 17268 _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 na indirect 0.251449530 . . . . . . . . . 17268 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17268 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17268 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 17268 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17268 1 2 '3D C(CO)NH' . . . 17268 1 3 '3D HNCA' . . . 17268 1 4 '3D HN(CO)CA' . . . 17268 1 5 '3D HBHA(CO)NH' . . . 17268 1 6 '3D H(CCO)NH' . . . 17268 1 7 '3D HCCH-TOCSY' . . . 17268 1 8 '3D 1H-15N NOESY' . . . 17268 1 9 '3D 1H-13C NOESY' . . . 17268 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 4 4 SER HA H 1 4.426 0.011 . 1 . . . . 4 SER HA . 17268 1 2 . 1 1 4 4 SER HB2 H 1 3.895 0.007 . 2 . . . . 4 SER HB2 . 17268 1 3 . 1 1 4 4 SER HB3 H 1 4.051 0.001 . 2 . . . . 4 SER HB3 . 17268 1 4 . 1 1 4 4 SER CA C 13 58.632 0.024 . 1 . . . . 4 SER CA . 17268 1 5 . 1 1 4 4 SER CB C 13 63.835 0.000 . 1 . . . . 4 SER CB . 17268 1 6 . 1 1 5 5 GLU H H 1 8.422 0.001 . 1 . . . . 5 GLU H . 17268 1 7 . 1 1 5 5 GLU HA H 1 4.292 0.010 . 1 . . . . 5 GLU HA . 17268 1 8 . 1 1 5 5 GLU HB2 H 1 1.965 0.017 . 2 . . . . 5 GLU HB2 . 17268 1 9 . 1 1 5 5 GLU HB3 H 1 2.059 0.013 . 2 . . . . 5 GLU HB3 . 17268 1 10 . 1 1 5 5 GLU HG2 H 1 2.262 0.013 . 2 . . . . 5 GLU QG . 17268 1 11 . 1 1 5 5 GLU HG3 H 1 2.262 0.013 . 2 . . . . 5 GLU QG . 17268 1 12 . 1 1 5 5 GLU CA C 13 56.746 0.133 . 1 . . . . 5 GLU CA . 17268 1 13 . 1 1 5 5 GLU CB C 13 29.831 0.078 . 1 . . . . 5 GLU CB . 17268 1 14 . 1 1 5 5 GLU N N 15 122.557 0.023 . 1 . . . . 5 GLU N . 17268 1 15 . 1 1 6 6 LYS H H 1 8.281 0.011 . 1 . . . . 6 LYS H . 17268 1 16 . 1 1 6 6 LYS HA H 1 4.363 0.009 . 1 . . . . 6 LYS HA . 17268 1 17 . 1 1 6 6 LYS HB2 H 1 1.774 0.016 . 2 . . . . 6 LYS QB . 17268 1 18 . 1 1 6 6 LYS HB3 H 1 1.774 0.016 . 2 . . . . 6 LYS QB . 17268 1 19 . 1 1 6 6 LYS HD2 H 1 1.436 0.019 . 2 . . . . 6 LYS QD . 17268 1 20 . 1 1 6 6 LYS HD3 H 1 1.436 0.019 . 2 . . . . 6 LYS QD . 17268 1 21 . 1 1 6 6 LYS HE2 H 1 3.014 0.000 . 2 . . . . 6 LYS QE . 17268 1 22 . 1 1 6 6 LYS HE3 H 1 3.014 0.000 . 2 . . . . 6 LYS QE . 17268 1 23 . 1 1 6 6 LYS HG2 H 1 1.693 0.009 . 2 . . . . 6 LYS QG . 17268 1 24 . 1 1 6 6 LYS HG3 H 1 1.693 0.009 . 2 . . . . 6 LYS QG . 17268 1 25 . 1 1 6 6 LYS CA C 13 55.908 0.020 . 1 . . . . 6 LYS CA . 17268 1 26 . 1 1 6 6 LYS CB C 13 33.108 0.069 . 1 . . . . 6 LYS CB . 17268 1 27 . 1 1 6 6 LYS CD C 13 29.123 0.041 . 1 . . . . 6 LYS CD . 17268 1 28 . 1 1 6 6 LYS CG C 13 24.680 0.058 . 1 . . . . 6 LYS CG . 17268 1 29 . 1 1 6 6 LYS N N 15 122.538 0.041 . 1 . . . . 6 LYS N . 17268 1 30 . 1 1 7 7 SER H H 1 8.297 0.010 . 1 . . . . 7 SER H . 17268 1 31 . 1 1 7 7 SER HA H 1 4.573 0.004 . 1 . . . . 7 SER HA . 17268 1 32 . 1 1 7 7 SER HB2 H 1 3.667 0.006 . 2 . . . . 7 SER HB2 . 17268 1 33 . 1 1 7 7 SER HB3 H 1 3.913 0.007 . 2 . . . . 7 SER HB3 . 17268 1 34 . 1 1 7 7 SER CA C 13 57.189 0.020 . 1 . . . . 7 SER CA . 17268 1 35 . 1 1 7 7 SER CB C 13 64.218 0.026 . 1 . . . . 7 SER CB . 17268 1 36 . 1 1 7 7 SER N N 15 117.092 0.009 . 1 . . . . 7 SER N . 17268 1 37 . 1 1 8 8 ALA H H 1 9.702 0.004 . 1 . . . . 8 ALA H . 17268 1 38 . 1 1 8 8 ALA HA H 1 4.484 0.003 . 1 . . . . 8 ALA HA . 17268 1 39 . 1 1 8 8 ALA HB1 H 1 1.401 0.005 . 1 . . . . 8 ALA QB . 17268 1 40 . 1 1 8 8 ALA HB2 H 1 1.401 0.005 . 1 . . . . 8 ALA QB . 17268 1 41 . 1 1 8 8 ALA HB3 H 1 1.401 0.005 . 1 . . . . 8 ALA QB . 17268 1 42 . 1 1 8 8 ALA CA C 13 52.502 0.027 . 1 . . . . 8 ALA CA . 17268 1 43 . 1 1 8 8 ALA CB C 13 20.153 0.000 . 1 . . . . 8 ALA CB . 17268 1 44 . 1 1 8 8 ALA N N 15 129.282 0.008 . 1 . . . . 8 ALA N . 17268 1 45 . 1 1 9 9 THR H H 1 8.371 0.005 . 1 . . . . 9 THR H . 17268 1 46 . 1 1 9 9 THR HA H 1 4.549 0.013 . 1 . . . . 9 THR HA . 17268 1 47 . 1 1 9 9 THR HB H 1 3.867 0.009 . 1 . . . . 9 THR HB . 17268 1 48 . 1 1 9 9 THR HG21 H 1 0.886 0.013 . 1 . . . . 9 THR QG2 . 17268 1 49 . 1 1 9 9 THR HG22 H 1 0.886 0.013 . 1 . . . . 9 THR QG2 . 17268 1 50 . 1 1 9 9 THR HG23 H 1 0.886 0.013 . 1 . . . . 9 THR QG2 . 17268 1 51 . 1 1 9 9 THR CA C 13 60.858 0.032 . 1 . . . . 9 THR CA . 17268 1 52 . 1 1 9 9 THR CB C 13 70.517 0.000 . 1 . . . . 9 THR CB . 17268 1 53 . 1 1 9 9 THR CG2 C 13 20.936 0.061 . 1 . . . . 9 THR CG2 . 17268 1 54 . 1 1 9 9 THR N N 15 111.143 0.004 . 1 . . . . 9 THR N . 17268 1 55 . 1 1 10 10 ILE H H 1 8.719 0.022 . 1 . . . . 10 ILE H . 17268 1 56 . 1 1 10 10 ILE HA H 1 4.670 0.017 . 1 . . . . 10 ILE HA . 17268 1 57 . 1 1 10 10 ILE HB H 1 1.825 0.007 . 1 . . . . 10 ILE HB . 17268 1 58 . 1 1 10 10 ILE HD11 H 1 0.674 0.008 . 1 . . . . 10 ILE QD1 . 17268 1 59 . 1 1 10 10 ILE HD12 H 1 0.674 0.008 . 1 . . . . 10 ILE QD1 . 17268 1 60 . 1 1 10 10 ILE HD13 H 1 0.674 0.008 . 1 . . . . 10 ILE QD1 . 17268 1 61 . 1 1 10 10 ILE HG12 H 1 1.324 0.013 . 2 . . . . 10 ILE QG1 . 17268 1 62 . 1 1 10 10 ILE HG13 H 1 1.324 0.013 . 2 . . . . 10 ILE QG1 . 17268 1 63 . 1 1 10 10 ILE HG21 H 1 0.869 0.010 . 1 . . . . 10 ILE QG2 . 17268 1 64 . 1 1 10 10 ILE HG22 H 1 0.869 0.010 . 1 . . . . 10 ILE QG2 . 17268 1 65 . 1 1 10 10 ILE HG23 H 1 0.869 0.010 . 1 . . . . 10 ILE QG2 . 17268 1 66 . 1 1 10 10 ILE CA C 13 59.414 0.034 . 1 . . . . 10 ILE CA . 17268 1 67 . 1 1 10 10 ILE CB C 13 40.112 0.058 . 1 . . . . 10 ILE CB . 17268 1 68 . 1 1 10 10 ILE CD1 C 13 13.310 0.099 . 1 . . . . 10 ILE CD1 . 17268 1 69 . 1 1 10 10 ILE CG1 C 13 26.472 0.039 . 1 . . . . 10 ILE CG1 . 17268 1 70 . 1 1 10 10 ILE CG2 C 13 17.521 0.057 . 1 . . . . 10 ILE CG2 . 17268 1 71 . 1 1 10 10 ILE N N 15 116.120 0.118 . 1 . . . . 10 ILE N . 17268 1 72 . 1 1 11 11 LYS H H 1 8.677 0.010 . 1 . . . . 11 LYS H . 17268 1 73 . 1 1 11 11 LYS HA H 1 4.749 0.017 . 1 . . . . 11 LYS HA . 17268 1 74 . 1 1 11 11 LYS HB2 H 1 1.815 0.020 . 2 . . . . 11 LYS QB . 17268 1 75 . 1 1 11 11 LYS HB3 H 1 1.815 0.020 . 2 . . . . 11 LYS QB . 17268 1 76 . 1 1 11 11 LYS HD2 H 1 1.711 0.007 . 2 . . . . 11 LYS QD . 17268 1 77 . 1 1 11 11 LYS HD3 H 1 1.711 0.007 . 2 . . . . 11 LYS QD . 17268 1 78 . 1 1 11 11 LYS HE2 H 1 3.050 0.019 . 2 . . . . 11 LYS QE . 17268 1 79 . 1 1 11 11 LYS HE3 H 1 3.050 0.019 . 2 . . . . 11 LYS QE . 17268 1 80 . 1 1 11 11 LYS HG2 H 1 1.246 0.014 . 2 . . . . 11 LYS QG . 17268 1 81 . 1 1 11 11 LYS HG3 H 1 1.246 0.014 . 2 . . . . 11 LYS QG . 17268 1 82 . 1 1 11 11 LYS CB C 13 33.225 0.076 . 1 . . . . 11 LYS CB . 17268 1 83 . 1 1 11 11 LYS CD C 13 30.090 0.186 . 1 . . . . 11 LYS CD . 17268 1 84 . 1 1 11 11 LYS CG C 13 25.337 0.043 . 1 . . . . 11 LYS CG . 17268 1 85 . 1 1 11 11 LYS N N 15 126.036 0.011 . 1 . . . . 11 LYS N . 17268 1 86 . 1 1 12 12 VAL H H 1 8.586 0.008 . 1 . . . . 12 VAL H . 17268 1 87 . 1 1 12 12 VAL HA H 1 4.721 0.006 . 1 . . . . 12 VAL HA . 17268 1 88 . 1 1 12 12 VAL HB H 1 1.982 0.015 . 1 . . . . 12 VAL HB . 17268 1 89 . 1 1 12 12 VAL HG11 H 1 0.848 0.011 . 2 . . . . 12 VAL QG1 . 17268 1 90 . 1 1 12 12 VAL HG12 H 1 0.848 0.011 . 2 . . . . 12 VAL QG1 . 17268 1 91 . 1 1 12 12 VAL HG13 H 1 0.848 0.011 . 2 . . . . 12 VAL QG1 . 17268 1 92 . 1 1 12 12 VAL HG21 H 1 0.771 0.012 . 2 . . . . 12 VAL QG2 . 17268 1 93 . 1 1 12 12 VAL HG22 H 1 0.771 0.012 . 2 . . . . 12 VAL QG2 . 17268 1 94 . 1 1 12 12 VAL HG23 H 1 0.771 0.012 . 2 . . . . 12 VAL QG2 . 17268 1 95 . 1 1 12 12 VAL CB C 13 34.805 0.000 . 1 . . . . 12 VAL CB . 17268 1 96 . 1 1 12 12 VAL CG1 C 13 22.692 0.021 . 2 . . . . 12 VAL CG1 . 17268 1 97 . 1 1 12 12 VAL CG2 C 13 20.131 0.107 . 2 . . . . 12 VAL CG2 . 17268 1 98 . 1 1 12 12 VAL N N 15 120.572 0.002 . 1 . . . . 12 VAL N . 17268 1 99 . 1 1 13 13 THR H H 1 8.173 0.009 . 1 . . . . 13 THR H . 17268 1 100 . 1 1 13 13 THR HA H 1 4.773 0.001 . 1 . . . . 13 THR HA . 17268 1 101 . 1 1 13 13 THR HB H 1 4.776 0.000 . 1 . . . . 13 THR HB . 17268 1 102 . 1 1 13 13 THR HG21 H 1 1.208 0.000 . 1 . . . . 13 THR QG2 . 17268 1 103 . 1 1 13 13 THR HG22 H 1 1.208 0.000 . 1 . . . . 13 THR QG2 . 17268 1 104 . 1 1 13 13 THR HG23 H 1 1.208 0.000 . 1 . . . . 13 THR QG2 . 17268 1 105 . 1 1 13 13 THR CA C 13 58.949 0.000 . 1 . . . . 13 THR CA . 17268 1 106 . 1 1 13 13 THR N N 15 110.416 0.025 . 1 . . . . 13 THR N . 17268 1 107 . 1 1 14 14 ASP H H 1 9.152 0.009 . 1 . . . . 14 ASP H . 17268 1 108 . 1 1 14 14 ASP HA H 1 4.345 0.006 . 1 . . . . 14 ASP HA . 17268 1 109 . 1 1 14 14 ASP HB2 H 1 2.733 0.011 . 2 . . . . 14 ASP HB2 . 17268 1 110 . 1 1 14 14 ASP HB3 H 1 2.847 0.014 . 2 . . . . 14 ASP HB3 . 17268 1 111 . 1 1 14 14 ASP CA C 13 57.900 0.044 . 1 . . . . 14 ASP CA . 17268 1 112 . 1 1 14 14 ASP CB C 13 40.731 0.101 . 1 . . . . 14 ASP CB . 17268 1 113 . 1 1 14 14 ASP N N 15 120.400 0.016 . 1 . . . . 14 ASP N . 17268 1 114 . 1 1 15 15 ALA H H 1 8.268 0.011 . 1 . . . . 15 ALA H . 17268 1 115 . 1 1 15 15 ALA HA H 1 4.335 0.005 . 1 . . . . 15 ALA HA . 17268 1 116 . 1 1 15 15 ALA HB1 H 1 1.475 0.008 . 1 . . . . 15 ALA QB . 17268 1 117 . 1 1 15 15 ALA HB2 H 1 1.475 0.008 . 1 . . . . 15 ALA QB . 17268 1 118 . 1 1 15 15 ALA HB3 H 1 1.475 0.008 . 1 . . . . 15 ALA QB . 17268 1 119 . 1 1 15 15 ALA CA C 13 54.235 0.045 . 1 . . . . 15 ALA CA . 17268 1 120 . 1 1 15 15 ALA CB C 13 18.654 0.033 . 1 . . . . 15 ALA CB . 17268 1 121 . 1 1 15 15 ALA N N 15 119.519 0.017 . 1 . . . . 15 ALA N . 17268 1 122 . 1 1 16 16 SER H H 1 8.172 0.005 . 1 . . . . 16 SER H . 17268 1 123 . 1 1 16 16 SER HA H 1 4.728 0.007 . 1 . . . . 16 SER HA . 17268 1 124 . 1 1 16 16 SER HB2 H 1 3.648 0.010 . 2 . . . . 16 SER HB2 . 17268 1 125 . 1 1 16 16 SER HB3 H 1 4.378 0.010 . 2 . . . . 16 SER HB3 . 17268 1 126 . 1 1 16 16 SER CB C 13 65.020 0.000 . 1 . . . . 16 SER CB . 17268 1 127 . 1 1 16 16 SER N N 15 115.636 0.012 . 1 . . . . 16 SER N . 17268 1 128 . 1 1 17 17 PHE H H 1 8.212 0.009 . 1 . . . . 17 PHE H . 17268 1 129 . 1 1 17 17 PHE HA H 1 3.614 0.016 . 1 . . . . 17 PHE HA . 17268 1 130 . 1 1 17 17 PHE HB2 H 1 3.058 0.006 . 2 . . . . 17 PHE HB2 . 17268 1 131 . 1 1 17 17 PHE HB3 H 1 3.565 0.011 . 2 . . . . 17 PHE HB3 . 17268 1 132 . 1 1 17 17 PHE HD1 H 1 6.973 0.013 . 3 . . . . 17 PHE QD . 17268 1 133 . 1 1 17 17 PHE HD2 H 1 6.973 0.013 . 3 . . . . 17 PHE QD . 17268 1 134 . 1 1 17 17 PHE HE1 H 1 6.714 0.007 . 3 . . . . 17 PHE QE . 17268 1 135 . 1 1 17 17 PHE HE2 H 1 6.714 0.007 . 3 . . . . 17 PHE QE . 17268 1 136 . 1 1 17 17 PHE HZ H 1 6.478 0.005 . 1 . . . . 17 PHE HZ . 17268 1 137 . 1 1 17 17 PHE CA C 13 63.833 0.071 . 1 . . . . 17 PHE CA . 17268 1 138 . 1 1 17 17 PHE CB C 13 39.949 0.035 . 1 . . . . 17 PHE CB . 17268 1 139 . 1 1 17 17 PHE CD1 C 13 131.952 0.143 . 3 . . . . 17 PHE CD1 . 17268 1 140 . 1 1 17 17 PHE CE1 C 13 130.753 0.065 . 3 . . . . 17 PHE CE1 . 17268 1 141 . 1 1 17 17 PHE CZ C 13 128.755 0.034 . 1 . . . . 17 PHE CZ . 17268 1 142 . 1 1 17 17 PHE N N 15 126.833 0.017 . 1 . . . . 17 PHE N . 17268 1 143 . 1 1 18 18 ALA H H 1 9.162 0.007 . 1 . . . . 18 ALA H . 17268 1 144 . 1 1 18 18 ALA HA H 1 3.958 0.007 . 1 . . . . 18 ALA HA . 17268 1 145 . 1 1 18 18 ALA HB1 H 1 1.568 0.014 . 1 . . . . 18 ALA QB . 17268 1 146 . 1 1 18 18 ALA HB2 H 1 1.568 0.014 . 1 . . . . 18 ALA QB . 17268 1 147 . 1 1 18 18 ALA HB3 H 1 1.568 0.014 . 1 . . . . 18 ALA QB . 17268 1 148 . 1 1 18 18 ALA CA C 13 55.655 0.032 . 1 . . . . 18 ALA CA . 17268 1 149 . 1 1 18 18 ALA CB C 13 17.621 0.148 . 1 . . . . 18 ALA CB . 17268 1 150 . 1 1 18 18 ALA N N 15 120.406 0.018 . 1 . . . . 18 ALA N . 17268 1 151 . 1 1 19 19 THR H H 1 7.896 0.005 . 1 . . . . 19 THR H . 17268 1 152 . 1 1 19 19 THR HA H 1 3.936 0.008 . 1 . . . . 19 THR HA . 17268 1 153 . 1 1 19 19 THR HB H 1 4.102 0.004 . 1 . . . . 19 THR HB . 17268 1 154 . 1 1 19 19 THR HG21 H 1 1.223 0.015 . 1 . . . . 19 THR QG2 . 17268 1 155 . 1 1 19 19 THR HG22 H 1 1.223 0.015 . 1 . . . . 19 THR QG2 . 17268 1 156 . 1 1 19 19 THR HG23 H 1 1.223 0.015 . 1 . . . . 19 THR QG2 . 17268 1 157 . 1 1 19 19 THR CA C 13 64.980 0.290 . 1 . . . . 19 THR CA . 17268 1 158 . 1 1 19 19 THR CB C 13 68.906 0.038 . 1 . . . . 19 THR CB . 17268 1 159 . 1 1 19 19 THR CG2 C 13 21.897 0.105 . 1 . . . . 19 THR CG2 . 17268 1 160 . 1 1 19 19 THR N N 15 113.343 0.038 . 1 . . . . 19 THR N . 17268 1 161 . 1 1 20 20 ASP H H 1 8.619 0.006 . 1 . . . . 20 ASP H . 17268 1 162 . 1 1 20 20 ASP HA H 1 4.311 0.007 . 1 . . . . 20 ASP HA . 17268 1 163 . 1 1 20 20 ASP HB2 H 1 2.304 0.012 . 2 . . . . 20 ASP QB . 17268 1 164 . 1 1 20 20 ASP HB3 H 1 2.304 0.012 . 2 . . . . 20 ASP QB . 17268 1 165 . 1 1 20 20 ASP CA C 13 56.574 0.015 . 1 . . . . 20 ASP CA . 17268 1 166 . 1 1 20 20 ASP CB C 13 42.147 0.020 . 1 . . . . 20 ASP CB . 17268 1 167 . 1 1 20 20 ASP N N 15 119.177 0.015 . 1 . . . . 20 ASP N . 17268 1 168 . 1 1 21 21 VAL H H 1 7.666 0.005 . 1 . . . . 21 VAL H . 17268 1 169 . 1 1 21 21 VAL HA H 1 3.868 0.010 . 1 . . . . 21 VAL HA . 17268 1 170 . 1 1 21 21 VAL HB H 1 0.612 0.014 . 1 . . . . 21 VAL HB . 17268 1 171 . 1 1 21 21 VAL HG11 H 1 -0.414 0.004 . 2 . . . . 21 VAL QG1 . 17268 1 172 . 1 1 21 21 VAL HG12 H 1 -0.414 0.004 . 2 . . . . 21 VAL QG1 . 17268 1 173 . 1 1 21 21 VAL HG13 H 1 -0.414 0.004 . 2 . . . . 21 VAL QG1 . 17268 1 174 . 1 1 21 21 VAL HG21 H 1 0.033 0.006 . 2 . . . . 21 VAL QG2 . 17268 1 175 . 1 1 21 21 VAL HG22 H 1 0.033 0.006 . 2 . . . . 21 VAL QG2 . 17268 1 176 . 1 1 21 21 VAL HG23 H 1 0.033 0.006 . 2 . . . . 21 VAL QG2 . 17268 1 177 . 1 1 21 21 VAL CA C 13 63.277 0.015 . 1 . . . . 21 VAL CA . 17268 1 178 . 1 1 21 21 VAL CB C 13 31.797 0.034 . 1 . . . . 21 VAL CB . 17268 1 179 . 1 1 21 21 VAL CG1 C 13 20.487 0.012 . 2 . . . . 21 VAL CG1 . 17268 1 180 . 1 1 21 21 VAL CG2 C 13 21.003 0.022 . 2 . . . . 21 VAL CG2 . 17268 1 181 . 1 1 21 21 VAL N N 15 113.326 0.018 . 1 . . . . 21 VAL N . 17268 1 182 . 1 1 22 22 LEU H H 1 7.192 0.006 . 1 . . . . 22 LEU H . 17268 1 183 . 1 1 22 22 LEU HA H 1 3.756 0.006 . 1 . . . . 22 LEU HA . 17268 1 184 . 1 1 22 22 LEU HB2 H 1 2.333 0.005 . 2 . . . . 22 LEU HB2 . 17268 1 185 . 1 1 22 22 LEU HB3 H 1 1.619 0.015 . 2 . . . . 22 LEU HB3 . 17268 1 186 . 1 1 22 22 LEU HD21 H 1 0.753 0.013 . 2 . . . . 22 LEU QD2 . 17268 1 187 . 1 1 22 22 LEU HD22 H 1 0.753 0.013 . 2 . . . . 22 LEU QD2 . 17268 1 188 . 1 1 22 22 LEU HD23 H 1 0.753 0.013 . 2 . . . . 22 LEU QD2 . 17268 1 189 . 1 1 22 22 LEU HG H 1 1.222 0.010 . 1 . . . . 22 LEU HG . 17268 1 190 . 1 1 22 22 LEU CA C 13 58.007 0.029 . 1 . . . . 22 LEU CA . 17268 1 191 . 1 1 22 22 LEU CB C 13 39.363 0.023 . 1 . . . . 22 LEU CB . 17268 1 192 . 1 1 22 22 LEU CD2 C 13 22.830 0.138 . 2 . . . . 22 LEU CD2 . 17268 1 193 . 1 1 22 22 LEU CG C 13 25.289 0.042 . 1 . . . . 22 LEU CG . 17268 1 194 . 1 1 22 22 LEU N N 15 115.466 0.044 . 1 . . . . 22 LEU N . 17268 1 195 . 1 1 23 23 SER H H 1 7.119 0.004 . 1 . . . . 23 SER H . 17268 1 196 . 1 1 23 23 SER HA H 1 4.570 0.005 . 1 . . . . 23 SER HA . 17268 1 197 . 1 1 23 23 SER HB2 H 1 4.054 0.018 . 2 . . . . 23 SER HB2 . 17268 1 198 . 1 1 23 23 SER HB3 H 1 4.087 0.011 . 2 . . . . 23 SER HB3 . 17268 1 199 . 1 1 23 23 SER CA C 13 57.743 0.000 . 1 . . . . 23 SER CA . 17268 1 200 . 1 1 23 23 SER CB C 13 63.271 0.032 . 1 . . . . 23 SER CB . 17268 1 201 . 1 1 23 23 SER N N 15 109.769 0.032 . 1 . . . . 23 SER N . 17268 1 202 . 1 1 24 24 SER H H 1 6.578 0.010 . 1 . . . . 24 SER H . 17268 1 203 . 1 1 24 24 SER HA H 1 4.292 0.006 . 1 . . . . 24 SER HA . 17268 1 204 . 1 1 24 24 SER HB2 H 1 3.722 0.014 . 2 . . . . 24 SER HB2 . 17268 1 205 . 1 1 24 24 SER HB3 H 1 3.812 0.012 . 2 . . . . 24 SER HB3 . 17268 1 206 . 1 1 24 24 SER CA C 13 57.974 0.021 . 1 . . . . 24 SER CA . 17268 1 207 . 1 1 24 24 SER CB C 13 63.663 0.025 . 1 . . . . 24 SER CB . 17268 1 208 . 1 1 24 24 SER N N 15 112.836 0.034 . 1 . . . . 24 SER N . 17268 1 209 . 1 1 25 25 ASN H H 1 8.973 0.011 . 1 . . . . 25 ASN H . 17268 1 210 . 1 1 25 25 ASN HA H 1 4.803 0.016 . 1 . . . . 25 ASN HA . 17268 1 211 . 1 1 25 25 ASN HB2 H 1 2.890 0.009 . 2 . . . . 25 ASN HB2 . 17268 1 212 . 1 1 25 25 ASN HB3 H 1 2.956 0.012 . 2 . . . . 25 ASN HB3 . 17268 1 213 . 1 1 25 25 ASN CB C 13 38.427 0.000 . 1 . . . . 25 ASN CB . 17268 1 214 . 1 1 25 25 ASN N N 15 127.690 0.050 . 1 . . . . 25 ASN N . 17268 1 215 . 1 1 26 26 LYS H H 1 7.857 0.004 . 1 . . . . 26 LYS H . 17268 1 216 . 1 1 26 26 LYS HB2 H 1 1.576 0.011 . 2 . . . . 26 LYS HB2 . 17268 1 217 . 1 1 26 26 LYS HB3 H 1 1.682 0.012 . 2 . . . . 26 LYS HB3 . 17268 1 218 . 1 1 26 26 LYS HD2 H 1 1.483 0.004 . 2 . . . . 26 LYS HD2 . 17268 1 219 . 1 1 26 26 LYS HD3 H 1 1.589 0.015 . 2 . . . . 26 LYS HD3 . 17268 1 220 . 1 1 26 26 LYS HE2 H 1 2.828 0.009 . 2 . . . . 26 LYS QE . 17268 1 221 . 1 1 26 26 LYS HE3 H 1 2.828 0.009 . 2 . . . . 26 LYS QE . 17268 1 222 . 1 1 26 26 LYS HG2 H 1 1.449 0.015 . 2 . . . . 26 LYS QG . 17268 1 223 . 1 1 26 26 LYS HG3 H 1 1.449 0.015 . 2 . . . . 26 LYS QG . 17268 1 224 . 1 1 26 26 LYS CB C 13 33.687 0.045 . 1 . . . . 26 LYS CB . 17268 1 225 . 1 1 26 26 LYS CD C 13 29.674 0.042 . 1 . . . . 26 LYS CD . 17268 1 226 . 1 1 26 26 LYS CG C 13 24.058 0.111 . 1 . . . . 26 LYS CG . 17268 1 227 . 1 1 26 26 LYS N N 15 120.606 0.058 . 1 . . . . 26 LYS N . 17268 1 228 . 1 1 27 27 PRO HA H 1 4.899 0.013 . 1 . . . . 27 PRO HA . 17268 1 229 . 1 1 27 27 PRO HB2 H 1 2.164 0.014 . 2 . . . . 27 PRO HB2 . 17268 1 230 . 1 1 27 27 PRO HB3 H 1 1.941 0.014 . 2 . . . . 27 PRO HB3 . 17268 1 231 . 1 1 27 27 PRO HD2 H 1 3.992 0.009 . 2 . . . . 27 PRO QD . 17268 1 232 . 1 1 27 27 PRO HD3 H 1 3.992 0.009 . 2 . . . . 27 PRO QD . 17268 1 233 . 1 1 27 27 PRO HG2 H 1 2.376 0.012 . 2 . . . . 27 PRO HG2 . 17268 1 234 . 1 1 27 27 PRO HG3 H 1 2.167 0.004 . 2 . . . . 27 PRO HG3 . 17268 1 235 . 1 1 27 27 PRO CB C 13 32.063 0.033 . 1 . . . . 27 PRO CB . 17268 1 236 . 1 1 27 27 PRO CD C 13 50.770 0.120 . 1 . . . . 27 PRO CD . 17268 1 237 . 1 1 27 27 PRO CG C 13 28.381 0.056 . 1 . . . . 27 PRO CG . 17268 1 238 . 1 1 28 28 VAL H H 1 8.672 0.014 . 1 . . . . 28 VAL H . 17268 1 239 . 1 1 28 28 VAL HA H 1 5.009 0.018 . 1 . . . . 28 VAL HA . 17268 1 240 . 1 1 28 28 VAL HB H 1 1.935 0.009 . 1 . . . . 28 VAL HB . 17268 1 241 . 1 1 28 28 VAL HG11 H 1 1.092 0.010 . 2 . . . . 28 VAL QG1 . 17268 1 242 . 1 1 28 28 VAL HG12 H 1 1.092 0.010 . 2 . . . . 28 VAL QG1 . 17268 1 243 . 1 1 28 28 VAL HG13 H 1 1.092 0.010 . 2 . . . . 28 VAL QG1 . 17268 1 244 . 1 1 28 28 VAL HG21 H 1 0.657 0.010 . 2 . . . . 28 VAL QG2 . 17268 1 245 . 1 1 28 28 VAL HG22 H 1 0.657 0.010 . 2 . . . . 28 VAL QG2 . 17268 1 246 . 1 1 28 28 VAL HG23 H 1 0.657 0.010 . 2 . . . . 28 VAL QG2 . 17268 1 247 . 1 1 28 28 VAL CB C 13 35.056 0.044 . 1 . . . . 28 VAL CB . 17268 1 248 . 1 1 28 28 VAL CG1 C 13 21.044 0.030 . 2 . . . . 28 VAL CG1 . 17268 1 249 . 1 1 28 28 VAL CG2 C 13 22.441 0.051 . 2 . . . . 28 VAL CG2 . 17268 1 250 . 1 1 28 28 VAL N N 15 120.195 0.052 . 1 . . . . 28 VAL N . 17268 1 251 . 1 1 29 29 LEU H H 1 9.435 0.009 . 1 . . . . 29 LEU H . 17268 1 252 . 1 1 29 29 LEU HA H 1 4.978 0.014 . 1 . . . . 29 LEU HA . 17268 1 253 . 1 1 29 29 LEU HB2 H 1 2.155 0.013 . 2 . . . . 29 LEU HB2 . 17268 1 254 . 1 1 29 29 LEU HB3 H 1 1.179 0.011 . 2 . . . . 29 LEU HB3 . 17268 1 255 . 1 1 29 29 LEU HD11 H 1 0.811 0.009 . 2 . . . . 29 LEU QD1 . 17268 1 256 . 1 1 29 29 LEU HD12 H 1 0.811 0.009 . 2 . . . . 29 LEU QD1 . 17268 1 257 . 1 1 29 29 LEU HD13 H 1 0.811 0.009 . 2 . . . . 29 LEU QD1 . 17268 1 258 . 1 1 29 29 LEU HD21 H 1 0.832 0.009 . 2 . . . . 29 LEU QD2 . 17268 1 259 . 1 1 29 29 LEU HD22 H 1 0.832 0.009 . 2 . . . . 29 LEU QD2 . 17268 1 260 . 1 1 29 29 LEU HD23 H 1 0.832 0.009 . 2 . . . . 29 LEU QD2 . 17268 1 261 . 1 1 29 29 LEU HG H 1 1.413 0.014 . 1 . . . . 29 LEU HG . 17268 1 262 . 1 1 29 29 LEU CB C 13 44.484 0.013 . 1 . . . . 29 LEU CB . 17268 1 263 . 1 1 29 29 LEU CD1 C 13 23.937 0.064 . 2 . . . . 29 LEU CD1 . 17268 1 264 . 1 1 29 29 LEU CD2 C 13 26.252 0.035 . 2 . . . . 29 LEU CD2 . 17268 1 265 . 1 1 29 29 LEU N N 15 130.753 0.009 . 1 . . . . 29 LEU N . 17268 1 266 . 1 1 30 30 VAL H H 1 9.628 0.008 . 1 . . . . 30 VAL H . 17268 1 267 . 1 1 30 30 VAL HA H 1 4.598 0.016 . 1 . . . . 30 VAL HA . 17268 1 268 . 1 1 30 30 VAL HB H 1 2.344 0.016 . 1 . . . . 30 VAL HB . 17268 1 269 . 1 1 30 30 VAL HG11 H 1 0.238 0.017 . 2 . . . . 30 VAL QG1 . 17268 1 270 . 1 1 30 30 VAL HG12 H 1 0.238 0.017 . 2 . . . . 30 VAL QG1 . 17268 1 271 . 1 1 30 30 VAL HG13 H 1 0.238 0.017 . 2 . . . . 30 VAL QG1 . 17268 1 272 . 1 1 30 30 VAL HG21 H 1 0.942 0.010 . 2 . . . . 30 VAL QG2 . 17268 1 273 . 1 1 30 30 VAL HG22 H 1 0.942 0.010 . 2 . . . . 30 VAL QG2 . 17268 1 274 . 1 1 30 30 VAL HG23 H 1 0.942 0.010 . 2 . . . . 30 VAL QG2 . 17268 1 275 . 1 1 30 30 VAL CB C 13 32.925 0.035 . 1 . . . . 30 VAL CB . 17268 1 276 . 1 1 30 30 VAL CG1 C 13 22.269 0.108 . 2 . . . . 30 VAL CG1 . 17268 1 277 . 1 1 30 30 VAL CG2 C 13 24.159 0.042 . 2 . . . . 30 VAL CG2 . 17268 1 278 . 1 1 30 30 VAL N N 15 127.796 0.029 . 1 . . . . 30 VAL N . 17268 1 279 . 1 1 31 31 ASP H H 1 9.203 0.004 . 1 . . . . 31 ASP H . 17268 1 280 . 1 1 31 31 ASP HA H 1 5.053 0.007 . 1 . . . . 31 ASP HA . 17268 1 281 . 1 1 31 31 ASP HB2 H 1 2.237 0.015 . 2 . . . . 31 ASP HB2 . 17268 1 282 . 1 1 31 31 ASP HB3 H 1 2.911 0.011 . 2 . . . . 31 ASP HB3 . 17268 1 283 . 1 1 31 31 ASP CB C 13 40.475 0.092 . 1 . . . . 31 ASP CB . 17268 1 284 . 1 1 31 31 ASP N N 15 125.767 0.008 . 1 . . . . 31 ASP N . 17268 1 285 . 1 1 32 32 PHE H H 1 9.135 0.010 . 1 . . . . 32 PHE H . 17268 1 286 . 1 1 32 32 PHE HA H 1 5.334 0.014 . 1 . . . . 32 PHE HA . 17268 1 287 . 1 1 32 32 PHE HB2 H 1 3.583 0.006 . 2 . . . . 32 PHE HB2 . 17268 1 288 . 1 1 32 32 PHE HB3 H 1 2.697 0.007 . 2 . . . . 32 PHE HB3 . 17268 1 289 . 1 1 32 32 PHE HD1 H 1 7.423 0.010 . 3 . . . . 32 PHE QD . 17268 1 290 . 1 1 32 32 PHE HD2 H 1 7.423 0.010 . 3 . . . . 32 PHE QD . 17268 1 291 . 1 1 32 32 PHE HE1 H 1 7.020 0.016 . 3 . . . . 32 PHE QE . 17268 1 292 . 1 1 32 32 PHE HE2 H 1 7.020 0.016 . 3 . . . . 32 PHE QE . 17268 1 293 . 1 1 32 32 PHE HZ H 1 6.908 0.007 . 1 . . . . 32 PHE HZ . 17268 1 294 . 1 1 32 32 PHE CB C 13 38.856 0.040 . 1 . . . . 32 PHE CB . 17268 1 295 . 1 1 32 32 PHE CD1 C 13 132.823 0.056 . 3 . . . . 32 PHE CD1 . 17268 1 296 . 1 1 32 32 PHE CE1 C 13 130.714 0.106 . 3 . . . . 32 PHE CE1 . 17268 1 297 . 1 1 32 32 PHE CZ C 13 127.792 0.051 . 1 . . . . 32 PHE CZ . 17268 1 298 . 1 1 32 32 PHE N N 15 128.156 0.035 . 1 . . . . 32 PHE N . 17268 1 299 . 1 1 33 33 TRP H H 1 8.672 0.006 . 1 . . . . 33 TRP H . 17268 1 300 . 1 1 33 33 TRP HB2 H 1 3.099 0.001 . 2 . . . . 33 TRP HB2 . 17268 1 301 . 1 1 33 33 TRP HD1 H 1 7.246 0.013 . 1 . . . . 33 TRP HD1 . 17268 1 302 . 1 1 33 33 TRP HE1 H 1 10.375 0.005 . 1 . . . . 33 TRP HE1 . 17268 1 303 . 1 1 33 33 TRP HH2 H 1 7.167 0.016 . 1 . . . . 33 TRP HH2 . 17268 1 304 . 1 1 33 33 TRP HZ2 H 1 7.518 0.010 . 1 . . . . 33 TRP HZ2 . 17268 1 305 . 1 1 33 33 TRP HZ3 H 1 6.882 0.008 . 1 . . . . 33 TRP HZ3 . 17268 1 306 . 1 1 33 33 TRP CD1 C 13 126.143 0.171 . 1 . . . . 33 TRP CD1 . 17268 1 307 . 1 1 33 33 TRP CH2 C 13 124.617 0.026 . 1 . . . . 33 TRP CH2 . 17268 1 308 . 1 1 33 33 TRP CZ2 C 13 114.370 0.030 . 1 . . . . 33 TRP CZ2 . 17268 1 309 . 1 1 33 33 TRP CZ3 C 13 121.100 0.097 . 1 . . . . 33 TRP CZ3 . 17268 1 310 . 1 1 33 33 TRP N N 15 122.233 0.022 . 1 . . . . 33 TRP N . 17268 1 311 . 1 1 33 33 TRP NE1 N 15 129.995 0.008 . 1 . . . . 33 TRP NE1 . 17268 1 312 . 1 1 34 34 ALA HA H 1 3.533 0.007 . 1 . . . . 34 ALA HA . 17268 1 313 . 1 1 34 34 ALA HB1 H 1 0.282 0.012 . 1 . . . . 34 ALA QB . 17268 1 314 . 1 1 34 34 ALA HB2 H 1 0.282 0.012 . 1 . . . . 34 ALA QB . 17268 1 315 . 1 1 34 34 ALA HB3 H 1 0.282 0.012 . 1 . . . . 34 ALA QB . 17268 1 316 . 1 1 34 34 ALA CA C 13 51.216 0.021 . 1 . . . . 34 ALA CA . 17268 1 317 . 1 1 34 34 ALA CB C 13 22.381 0.034 . 1 . . . . 34 ALA CB . 17268 1 318 . 1 1 35 35 THR H H 1 9.694 0.003 . 1 . . . . 35 THR H . 17268 1 319 . 1 1 35 35 THR HA H 1 4.087 0.002 . 1 . . . . 35 THR HA . 17268 1 320 . 1 1 35 35 THR HB H 1 4.297 0.010 . 1 . . . . 35 THR HB . 17268 1 321 . 1 1 35 35 THR HG21 H 1 1.335 0.018 . 1 . . . . 35 THR QG2 . 17268 1 322 . 1 1 35 35 THR HG22 H 1 1.335 0.018 . 1 . . . . 35 THR QG2 . 17268 1 323 . 1 1 35 35 THR HG23 H 1 1.335 0.018 . 1 . . . . 35 THR QG2 . 17268 1 324 . 1 1 35 35 THR CA C 13 65.228 0.001 . 1 . . . . 35 THR CA . 17268 1 325 . 1 1 35 35 THR CB C 13 69.078 0.035 . 1 . . . . 35 THR CB . 17268 1 326 . 1 1 35 35 THR N N 15 116.792 0.024 . 1 . . . . 35 THR N . 17268 1 327 . 1 1 36 36 TRP H H 1 6.570 0.019 . 1 . . . . 36 TRP H . 17268 1 328 . 1 1 36 36 TRP HA H 1 4.659 0.007 . 1 . . . . 36 TRP HA . 17268 1 329 . 1 1 36 36 TRP HB2 H 1 3.185 0.008 . 2 . . . . 36 TRP HB2 . 17268 1 330 . 1 1 36 36 TRP HB3 H 1 3.724 0.010 . 2 . . . . 36 TRP HB3 . 17268 1 331 . 1 1 36 36 TRP HD1 H 1 7.376 0.004 . 1 . . . . 36 TRP HD1 . 17268 1 332 . 1 1 36 36 TRP HH2 H 1 7.204 0.006 . 1 . . . . 36 TRP HH2 . 17268 1 333 . 1 1 36 36 TRP HZ2 H 1 7.399 0.006 . 1 . . . . 36 TRP HZ2 . 17268 1 334 . 1 1 36 36 TRP HZ3 H 1 7.419 0.007 . 1 . . . . 36 TRP HZ3 . 17268 1 335 . 1 1 36 36 TRP CA C 13 53.656 0.023 . 1 . . . . 36 TRP CA . 17268 1 336 . 1 1 36 36 TRP CB C 13 29.115 0.005 . 1 . . . . 36 TRP CB . 17268 1 337 . 1 1 36 36 TRP CD1 C 13 129.034 0.032 . 1 . . . . 36 TRP CD1 . 17268 1 338 . 1 1 36 36 TRP CZ2 C 13 115.135 0.098 . 1 . . . . 36 TRP CZ2 . 17268 1 339 . 1 1 36 36 TRP CZ3 C 13 120.796 0.047 . 1 . . . . 36 TRP CZ3 . 17268 1 340 . 1 1 36 36 TRP N N 15 115.196 0.016 . 1 . . . . 36 TRP N . 17268 1 341 . 1 1 37 37 CYS H H 1 6.802 0.005 . 1 . . . . 37 CYS H . 17268 1 342 . 1 1 37 37 CYS HA H 1 4.678 0.014 . 1 . . . . 37 CYS HA . 17268 1 343 . 1 1 37 37 CYS HB2 H 1 2.852 0.012 . 1 . . . . 37 CYS HB2 . 17268 1 344 . 1 1 37 37 CYS HB3 H 1 3.152 0.011 . 1 . . . . 37 CYS HB3 . 17268 1 345 . 1 1 37 37 CYS CB C 13 44.629 0.068 . 1 . . . . 37 CYS CB . 17268 1 346 . 1 1 37 37 CYS N N 15 120.182 0.019 . 1 . . . . 37 CYS N . 17268 1 347 . 1 1 38 38 GLY H H 1 9.731 0.011 . 1 . . . . 38 GLY H . 17268 1 348 . 1 1 38 38 GLY N N 15 121.647 0.063 . 1 . . . . 38 GLY N . 17268 1 349 . 1 1 39 39 PRO HA H 1 4.509 0.014 . 1 . . . . 39 PRO HA . 17268 1 350 . 1 1 39 39 PRO HB2 H 1 1.758 0.008 . 2 . . . . 39 PRO HB2 . 17268 1 351 . 1 1 39 39 PRO HB3 H 1 2.637 0.013 . 2 . . . . 39 PRO HB3 . 17268 1 352 . 1 1 39 39 PRO HG2 H 1 2.170 0.011 . 2 . . . . 39 PRO HG2 . 17268 1 353 . 1 1 39 39 PRO HG3 H 1 2.374 0.011 . 2 . . . . 39 PRO HG3 . 17268 1 354 . 1 1 39 39 PRO CA C 13 64.926 0.056 . 1 . . . . 39 PRO CA . 17268 1 355 . 1 1 39 39 PRO CB C 13 31.990 0.096 . 1 . . . . 39 PRO CB . 17268 1 356 . 1 1 39 39 PRO CG C 13 28.350 0.000 . 1 . . . . 39 PRO CG . 17268 1 357 . 1 1 40 40 CYS H H 1 8.275 0.004 . 1 . . . . 40 CYS H . 17268 1 358 . 1 1 40 40 CYS HA H 1 4.487 0.017 . 1 . . . . 40 CYS HA . 17268 1 359 . 1 1 40 40 CYS HB2 H 1 3.552 0.011 . 1 . . . . 40 CYS HB2 . 17268 1 360 . 1 1 40 40 CYS HB3 H 1 4.074 0.014 . 1 . . . . 40 CYS HB3 . 17268 1 361 . 1 1 40 40 CYS CB C 13 35.143 0.075 . 1 . . . . 40 CYS CB . 17268 1 362 . 1 1 40 40 CYS N N 15 110.799 0.040 . 1 . . . . 40 CYS N . 17268 1 363 . 1 1 41 41 LYS H H 1 7.981 0.008 . 1 . . . . 41 LYS H . 17268 1 364 . 1 1 41 41 LYS HA H 1 4.173 0.011 . 1 . . . . 41 LYS HA . 17268 1 365 . 1 1 41 41 LYS HB2 H 1 2.093 0.017 . 2 . . . . 41 LYS HB2 . 17268 1 366 . 1 1 41 41 LYS HB3 H 1 2.060 0.012 . 2 . . . . 41 LYS HB3 . 17268 1 367 . 1 1 41 41 LYS HD2 H 1 1.858 0.009 . 2 . . . . 41 LYS QD . 17268 1 368 . 1 1 41 41 LYS HD3 H 1 1.858 0.009 . 2 . . . . 41 LYS QD . 17268 1 369 . 1 1 41 41 LYS HE2 H 1 3.108 0.015 . 2 . . . . 41 LYS QE . 17268 1 370 . 1 1 41 41 LYS HE3 H 1 3.108 0.015 . 2 . . . . 41 LYS QE . 17268 1 371 . 1 1 41 41 LYS HG2 H 1 1.599 0.009 . 2 . . . . 41 LYS HG2 . 17268 1 372 . 1 1 41 41 LYS HG3 H 1 1.857 0.006 . 2 . . . . 41 LYS HG3 . 17268 1 373 . 1 1 41 41 LYS CA C 13 59.248 0.101 . 1 . . . . 41 LYS CA . 17268 1 374 . 1 1 41 41 LYS CB C 13 32.136 0.026 . 1 . . . . 41 LYS CB . 17268 1 375 . 1 1 41 41 LYS CD C 13 29.251 0.070 . 1 . . . . 41 LYS CD . 17268 1 376 . 1 1 41 41 LYS CE C 13 42.129 0.082 . 1 . . . . 41 LYS CE . 17268 1 377 . 1 1 41 41 LYS CG C 13 25.629 0.004 . 1 . . . . 41 LYS CG . 17268 1 378 . 1 1 41 41 LYS N N 15 120.483 0.015 . 1 . . . . 41 LYS N . 17268 1 379 . 1 1 42 42 MET H H 1 7.398 0.005 . 1 . . . . 42 MET H . 17268 1 380 . 1 1 42 42 MET HA H 1 4.360 0.008 . 1 . . . . 42 MET HA . 17268 1 381 . 1 1 42 42 MET HB2 H 1 2.223 0.016 . 2 . . . . 42 MET HB2 . 17268 1 382 . 1 1 42 42 MET HB3 H 1 2.257 0.004 . 2 . . . . 42 MET HB3 . 17268 1 383 . 1 1 42 42 MET HG2 H 1 2.621 0.015 . 2 . . . . 42 MET HG2 . 17268 1 384 . 1 1 42 42 MET HG3 H 1 2.722 0.009 . 2 . . . . 42 MET HG3 . 17268 1 385 . 1 1 42 42 MET CB C 13 32.153 0.000 . 1 . . . . 42 MET CB . 17268 1 386 . 1 1 42 42 MET CG C 13 32.124 0.062 . 1 . . . . 42 MET CG . 17268 1 387 . 1 1 42 42 MET N N 15 116.322 0.024 . 1 . . . . 42 MET N . 17268 1 388 . 1 1 43 43 VAL H H 1 7.244 0.015 . 1 . . . . 43 VAL H . 17268 1 389 . 1 1 43 43 VAL HA H 1 4.188 0.012 . 1 . . . . 43 VAL HA . 17268 1 390 . 1 1 43 43 VAL HB H 1 2.162 0.012 . 1 . . . . 43 VAL HB . 17268 1 391 . 1 1 43 43 VAL HG11 H 1 1.185 0.009 . 2 . . . . 43 VAL QG1 . 17268 1 392 . 1 1 43 43 VAL HG12 H 1 1.185 0.009 . 2 . . . . 43 VAL QG1 . 17268 1 393 . 1 1 43 43 VAL HG13 H 1 1.185 0.009 . 2 . . . . 43 VAL QG1 . 17268 1 394 . 1 1 43 43 VAL HG21 H 1 1.016 0.017 . 2 . . . . 43 VAL QG2 . 17268 1 395 . 1 1 43 43 VAL HG22 H 1 1.016 0.017 . 2 . . . . 43 VAL QG2 . 17268 1 396 . 1 1 43 43 VAL HG23 H 1 1.016 0.017 . 2 . . . . 43 VAL QG2 . 17268 1 397 . 1 1 43 43 VAL CA C 13 62.625 0.036 . 1 . . . . 43 VAL CA . 17268 1 398 . 1 1 43 43 VAL CB C 13 33.136 0.028 . 1 . . . . 43 VAL CB . 17268 1 399 . 1 1 43 43 VAL CG1 C 13 22.233 0.120 . 2 . . . . 43 VAL CG1 . 17268 1 400 . 1 1 43 43 VAL CG2 C 13 20.695 0.087 . 2 . . . . 43 VAL CG2 . 17268 1 401 . 1 1 43 43 VAL N N 15 115.469 0.019 . 1 . . . . 43 VAL N . 17268 1 402 . 1 1 44 44 ALA H H 1 7.267 0.008 . 1 . . . . 44 ALA H . 17268 1 403 . 1 1 44 44 ALA HA H 1 3.931 0.014 . 1 . . . . 44 ALA HA . 17268 1 404 . 1 1 44 44 ALA HB1 H 1 1.397 0.013 . 1 . . . . 44 ALA QB . 17268 1 405 . 1 1 44 44 ALA HB2 H 1 1.397 0.013 . 1 . . . . 44 ALA QB . 17268 1 406 . 1 1 44 44 ALA HB3 H 1 1.397 0.013 . 1 . . . . 44 ALA QB . 17268 1 407 . 1 1 44 44 ALA CA C 13 57.441 0.053 . 1 . . . . 44 ALA CA . 17268 1 408 . 1 1 44 44 ALA CB C 13 15.328 0.013 . 1 . . . . 44 ALA CB . 17268 1 409 . 1 1 44 44 ALA N N 15 123.676 0.036 . 1 . . . . 44 ALA N . 17268 1 410 . 1 1 45 45 PRO HA H 1 4.347 0.007 . 1 . . . . 45 PRO HA . 17268 1 411 . 1 1 45 45 PRO HB2 H 1 1.959 0.007 . 2 . . . . 45 PRO HB2 . 17268 1 412 . 1 1 45 45 PRO HB3 H 1 2.345 0.008 . 2 . . . . 45 PRO HB3 . 17268 1 413 . 1 1 45 45 PRO HD2 H 1 3.771 0.014 . 2 . . . . 45 PRO HD2 . 17268 1 414 . 1 1 45 45 PRO HD3 H 1 3.682 0.010 . 2 . . . . 45 PRO HD3 . 17268 1 415 . 1 1 45 45 PRO HG2 H 1 2.067 0.012 . 2 . . . . 45 PRO QG . 17268 1 416 . 1 1 45 45 PRO HG3 H 1 2.067 0.012 . 2 . . . . 45 PRO QG . 17268 1 417 . 1 1 45 45 PRO CA C 13 65.749 0.037 . 1 . . . . 45 PRO CA . 17268 1 418 . 1 1 45 45 PRO CB C 13 30.881 0.112 . 1 . . . . 45 PRO CB . 17268 1 419 . 1 1 45 45 PRO CD C 13 50.468 0.120 . 1 . . . . 45 PRO CD . 17268 1 420 . 1 1 45 45 PRO CG C 13 28.277 0.064 . 1 . . . . 45 PRO CG . 17268 1 421 . 1 1 46 46 VAL H H 1 6.784 0.004 . 1 . . . . 46 VAL H . 17268 1 422 . 1 1 46 46 VAL HA H 1 3.765 0.011 . 1 . . . . 46 VAL HA . 17268 1 423 . 1 1 46 46 VAL HB H 1 2.376 0.011 . 1 . . . . 46 VAL HB . 17268 1 424 . 1 1 46 46 VAL HG11 H 1 0.878 0.011 . 2 . . . . 46 VAL QG1 . 17268 1 425 . 1 1 46 46 VAL HG12 H 1 0.878 0.011 . 2 . . . . 46 VAL QG1 . 17268 1 426 . 1 1 46 46 VAL HG13 H 1 0.878 0.011 . 2 . . . . 46 VAL QG1 . 17268 1 427 . 1 1 46 46 VAL HG21 H 1 1.182 0.007 . 2 . . . . 46 VAL QG2 . 17268 1 428 . 1 1 46 46 VAL HG22 H 1 1.182 0.007 . 2 . . . . 46 VAL QG2 . 17268 1 429 . 1 1 46 46 VAL HG23 H 1 1.182 0.007 . 2 . . . . 46 VAL QG2 . 17268 1 430 . 1 1 46 46 VAL CA C 13 65.306 0.038 . 1 . . . . 46 VAL CA . 17268 1 431 . 1 1 46 46 VAL CB C 13 31.824 0.103 . 1 . . . . 46 VAL CB . 17268 1 432 . 1 1 46 46 VAL CG1 C 13 21.307 0.148 . 2 . . . . 46 VAL CG1 . 17268 1 433 . 1 1 46 46 VAL CG2 C 13 22.274 0.053 . 2 . . . . 46 VAL CG2 . 17268 1 434 . 1 1 46 46 VAL N N 15 118.682 0.024 . 1 . . . . 46 VAL N . 17268 1 435 . 1 1 47 47 LEU H H 1 7.767 0.009 . 1 . . . . 47 LEU H . 17268 1 436 . 1 1 47 47 LEU HA H 1 3.866 0.012 . 1 . . . . 47 LEU HA . 17268 1 437 . 1 1 47 47 LEU HB2 H 1 1.231 0.010 . 2 . . . . 47 LEU HB2 . 17268 1 438 . 1 1 47 47 LEU HB3 H 1 1.913 0.009 . 2 . . . . 47 LEU HB3 . 17268 1 439 . 1 1 47 47 LEU HD11 H 1 0.663 0.019 . 2 . . . . 47 LEU QD1 . 17268 1 440 . 1 1 47 47 LEU HD12 H 1 0.663 0.019 . 2 . . . . 47 LEU QD1 . 17268 1 441 . 1 1 47 47 LEU HD13 H 1 0.663 0.019 . 2 . . . . 47 LEU QD1 . 17268 1 442 . 1 1 47 47 LEU HD21 H 1 0.712 0.014 . 2 . . . . 47 LEU QD2 . 17268 1 443 . 1 1 47 47 LEU HD22 H 1 0.712 0.014 . 2 . . . . 47 LEU QD2 . 17268 1 444 . 1 1 47 47 LEU HD23 H 1 0.712 0.014 . 2 . . . . 47 LEU QD2 . 17268 1 445 . 1 1 47 47 LEU HG H 1 1.739 0.011 . 1 . . . . 47 LEU HG . 17268 1 446 . 1 1 47 47 LEU CA C 13 57.285 0.021 . 1 . . . . 47 LEU CA . 17268 1 447 . 1 1 47 47 LEU CB C 13 40.827 0.036 . 1 . . . . 47 LEU CB . 17268 1 448 . 1 1 47 47 LEU CD1 C 13 22.429 0.027 . 2 . . . . 47 LEU CD1 . 17268 1 449 . 1 1 47 47 LEU CD2 C 13 26.466 0.024 . 2 . . . . 47 LEU CD2 . 17268 1 450 . 1 1 47 47 LEU CG C 13 26.452 0.048 . 1 . . . . 47 LEU CG . 17268 1 451 . 1 1 47 47 LEU N N 15 117.866 0.016 . 1 . . . . 47 LEU N . 17268 1 452 . 1 1 48 48 GLU H H 1 7.588 0.007 . 1 . . . . 48 GLU H . 17268 1 453 . 1 1 48 48 GLU HA H 1 3.883 0.012 . 1 . . . . 48 GLU HA . 17268 1 454 . 1 1 48 48 GLU HB2 H 1 2.071 0.009 . 2 . . . . 48 GLU HB2 . 17268 1 455 . 1 1 48 48 GLU HB3 H 1 2.164 0.006 . 2 . . . . 48 GLU HB3 . 17268 1 456 . 1 1 48 48 GLU HG2 H 1 2.338 0.010 . 2 . . . . 48 GLU QG . 17268 1 457 . 1 1 48 48 GLU HG3 H 1 2.338 0.010 . 2 . . . . 48 GLU QG . 17268 1 458 . 1 1 48 48 GLU CA C 13 58.766 0.027 . 1 . . . . 48 GLU CA . 17268 1 459 . 1 1 48 48 GLU CB C 13 28.980 0.000 . 1 . . . . 48 GLU CB . 17268 1 460 . 1 1 48 48 GLU CG C 13 34.934 0.000 . 1 . . . . 48 GLU CG . 17268 1 461 . 1 1 48 48 GLU N N 15 117.138 0.043 . 1 . . . . 48 GLU N . 17268 1 462 . 1 1 49 49 GLU H H 1 7.484 0.004 . 1 . . . . 49 GLU H . 17268 1 463 . 1 1 49 49 GLU HA H 1 4.090 0.007 . 1 . . . . 49 GLU HA . 17268 1 464 . 1 1 49 49 GLU HB2 H 1 2.189 0.024 . 2 . . . . 49 GLU HB2 . 17268 1 465 . 1 1 49 49 GLU HB3 H 1 2.068 0.015 . 2 . . . . 49 GLU HB3 . 17268 1 466 . 1 1 49 49 GLU HG2 H 1 2.550 0.013 . 2 . . . . 49 GLU HG2 . 17268 1 467 . 1 1 49 49 GLU HG3 H 1 2.149 0.005 . 2 . . . . 49 GLU HG3 . 17268 1 468 . 1 1 49 49 GLU CA C 13 59.724 0.035 . 1 . . . . 49 GLU CA . 17268 1 469 . 1 1 49 49 GLU CB C 13 29.737 0.028 . 1 . . . . 49 GLU CB . 17268 1 470 . 1 1 49 49 GLU CG C 13 36.567 0.026 . 1 . . . . 49 GLU CG . 17268 1 471 . 1 1 49 49 GLU N N 15 118.740 0.019 . 1 . . . . 49 GLU N . 17268 1 472 . 1 1 50 50 ILE H H 1 8.210 0.006 . 1 . . . . 50 ILE H . 17268 1 473 . 1 1 50 50 ILE HA H 1 3.511 0.009 . 1 . . . . 50 ILE HA . 17268 1 474 . 1 1 50 50 ILE HB H 1 1.709 0.011 . 1 . . . . 50 ILE HB . 17268 1 475 . 1 1 50 50 ILE HD11 H 1 0.707 0.010 . 1 . . . . 50 ILE QD1 . 17268 1 476 . 1 1 50 50 ILE HD12 H 1 0.707 0.010 . 1 . . . . 50 ILE QD1 . 17268 1 477 . 1 1 50 50 ILE HD13 H 1 0.707 0.010 . 1 . . . . 50 ILE QD1 . 17268 1 478 . 1 1 50 50 ILE HG12 H 1 1.869 0.013 . 2 . . . . 50 ILE QG1 . 17268 1 479 . 1 1 50 50 ILE HG13 H 1 1.869 0.013 . 2 . . . . 50 ILE QG1 . 17268 1 480 . 1 1 50 50 ILE HG21 H 1 0.653 0.016 . 1 . . . . 50 ILE QG2 . 17268 1 481 . 1 1 50 50 ILE HG22 H 1 0.653 0.016 . 1 . . . . 50 ILE QG2 . 17268 1 482 . 1 1 50 50 ILE HG23 H 1 0.653 0.016 . 1 . . . . 50 ILE QG2 . 17268 1 483 . 1 1 50 50 ILE CA C 13 65.957 0.020 . 1 . . . . 50 ILE CA . 17268 1 484 . 1 1 50 50 ILE CB C 13 38.339 0.018 . 1 . . . . 50 ILE CB . 17268 1 485 . 1 1 50 50 ILE CD1 C 13 14.412 0.063 . 1 . . . . 50 ILE CD1 . 17268 1 486 . 1 1 50 50 ILE CG1 C 13 29.441 0.053 . 1 . . . . 50 ILE CG1 . 17268 1 487 . 1 1 50 50 ILE CG2 C 13 16.504 0.027 . 1 . . . . 50 ILE CG2 . 17268 1 488 . 1 1 50 50 ILE N N 15 118.424 0.008 . 1 . . . . 50 ILE N . 17268 1 489 . 1 1 51 51 ALA H H 1 8.537 0.007 . 1 . . . . 51 ALA H . 17268 1 490 . 1 1 51 51 ALA HA H 1 3.859 0.010 . 1 . . . . 51 ALA HA . 17268 1 491 . 1 1 51 51 ALA HB1 H 1 1.348 0.017 . 1 . . . . 51 ALA QB . 17268 1 492 . 1 1 51 51 ALA HB2 H 1 1.348 0.017 . 1 . . . . 51 ALA QB . 17268 1 493 . 1 1 51 51 ALA HB3 H 1 1.348 0.017 . 1 . . . . 51 ALA QB . 17268 1 494 . 1 1 51 51 ALA CA C 13 54.599 0.007 . 1 . . . . 51 ALA CA . 17268 1 495 . 1 1 51 51 ALA CB C 13 19.276 0.085 . 1 . . . . 51 ALA CB . 17268 1 496 . 1 1 51 51 ALA N N 15 119.745 0.009 . 1 . . . . 51 ALA N . 17268 1 497 . 1 1 52 52 THR H H 1 7.577 0.005 . 1 . . . . 52 THR H . 17268 1 498 . 1 1 52 52 THR HA H 1 4.088 0.005 . 1 . . . . 52 THR HA . 17268 1 499 . 1 1 52 52 THR HB H 1 4.279 0.006 . 1 . . . . 52 THR HB . 17268 1 500 . 1 1 52 52 THR HG21 H 1 1.305 0.014 . 1 . . . . 52 THR QG2 . 17268 1 501 . 1 1 52 52 THR HG22 H 1 1.305 0.014 . 1 . . . . 52 THR QG2 . 17268 1 502 . 1 1 52 52 THR HG23 H 1 1.305 0.014 . 1 . . . . 52 THR QG2 . 17268 1 503 . 1 1 52 52 THR CA C 13 65.784 0.000 . 1 . . . . 52 THR CA . 17268 1 504 . 1 1 52 52 THR CB C 13 69.759 0.013 . 1 . . . . 52 THR CB . 17268 1 505 . 1 1 52 52 THR CG2 C 13 21.578 0.030 . 1 . . . . 52 THR CG2 . 17268 1 506 . 1 1 52 52 THR N N 15 110.502 0.009 . 1 . . . . 52 THR N . 17268 1 507 . 1 1 53 53 GLU H H 1 8.594 0.005 . 1 . . . . 53 GLU H . 17268 1 508 . 1 1 53 53 GLU HA H 1 4.118 0.006 . 1 . . . . 53 GLU HA . 17268 1 509 . 1 1 53 53 GLU HB2 H 1 2.129 0.012 . 2 . . . . 53 GLU HB2 . 17268 1 510 . 1 1 53 53 GLU HB3 H 1 2.014 0.007 . 2 . . . . 53 GLU HB3 . 17268 1 511 . 1 1 53 53 GLU HG2 H 1 2.295 0.013 . 2 . . . . 53 GLU HG2 . 17268 1 512 . 1 1 53 53 GLU HG3 H 1 2.515 0.009 . 2 . . . . 53 GLU HG3 . 17268 1 513 . 1 1 53 53 GLU CB C 13 30.788 0.047 . 1 . . . . 53 GLU CB . 17268 1 514 . 1 1 53 53 GLU CG C 13 36.631 0.029 . 1 . . . . 53 GLU CG . 17268 1 515 . 1 1 53 53 GLU N N 15 121.217 0.025 . 1 . . . . 53 GLU N . 17268 1 516 . 1 1 54 54 ARG H H 1 8.374 0.008 . 1 . . . . 54 ARG H . 17268 1 517 . 1 1 54 54 ARG HA H 1 4.949 0.015 . 1 . . . . 54 ARG HA . 17268 1 518 . 1 1 54 54 ARG HB2 H 1 1.830 0.012 . 2 . . . . 54 ARG HB2 . 17268 1 519 . 1 1 54 54 ARG HB3 H 1 2.209 0.017 . 2 . . . . 54 ARG HB3 . 17268 1 520 . 1 1 54 54 ARG HD2 H 1 3.194 0.019 . 2 . . . . 54 ARG QD . 17268 1 521 . 1 1 54 54 ARG HD3 H 1 3.194 0.019 . 2 . . . . 54 ARG QD . 17268 1 522 . 1 1 54 54 ARG HG2 H 1 1.647 0.015 . 2 . . . . 54 ARG HG2 . 17268 1 523 . 1 1 54 54 ARG HG3 H 1 1.508 0.007 . 2 . . . . 54 ARG HG3 . 17268 1 524 . 1 1 54 54 ARG CB C 13 27.617 0.020 . 1 . . . . 54 ARG CB . 17268 1 525 . 1 1 54 54 ARG CD C 13 41.973 0.035 . 1 . . . . 54 ARG CD . 17268 1 526 . 1 1 54 54 ARG CG C 13 26.292 0.051 . 1 . . . . 54 ARG CG . 17268 1 527 . 1 1 54 54 ARG N N 15 114.852 0.016 . 1 . . . . 54 ARG N . 17268 1 528 . 1 1 55 55 ALA H H 1 6.812 0.004 . 1 . . . . 55 ALA H . 17268 1 529 . 1 1 55 55 ALA HA H 1 4.402 0.009 . 1 . . . . 55 ALA HA . 17268 1 530 . 1 1 55 55 ALA HB1 H 1 1.631 0.005 . 1 . . . . 55 ALA QB . 17268 1 531 . 1 1 55 55 ALA HB2 H 1 1.631 0.005 . 1 . . . . 55 ALA QB . 17268 1 532 . 1 1 55 55 ALA HB3 H 1 1.631 0.005 . 1 . . . . 55 ALA QB . 17268 1 533 . 1 1 55 55 ALA CA C 13 55.435 0.047 . 1 . . . . 55 ALA CA . 17268 1 534 . 1 1 55 55 ALA CB C 13 19.177 0.041 . 1 . . . . 55 ALA CB . 17268 1 535 . 1 1 55 55 ALA N N 15 122.124 0.042 . 1 . . . . 55 ALA N . 17268 1 536 . 1 1 56 56 THR H H 1 8.205 0.003 . 1 . . . . 56 THR H . 17268 1 537 . 1 1 56 56 THR HA H 1 4.044 0.009 . 1 . . . . 56 THR HA . 17268 1 538 . 1 1 56 56 THR HB H 1 4.200 0.009 . 1 . . . . 56 THR HB . 17268 1 539 . 1 1 56 56 THR HG21 H 1 1.250 0.005 . 1 . . . . 56 THR QG2 . 17268 1 540 . 1 1 56 56 THR HG22 H 1 1.250 0.005 . 1 . . . . 56 THR QG2 . 17268 1 541 . 1 1 56 56 THR HG23 H 1 1.250 0.005 . 1 . . . . 56 THR QG2 . 17268 1 542 . 1 1 56 56 THR CA C 13 64.373 0.090 . 1 . . . . 56 THR CA . 17268 1 543 . 1 1 56 56 THR CB C 13 68.943 0.069 . 1 . . . . 56 THR CB . 17268 1 544 . 1 1 56 56 THR CG2 C 13 22.004 0.010 . 1 . . . . 56 THR CG2 . 17268 1 545 . 1 1 56 56 THR N N 15 107.038 0.014 . 1 . . . . 56 THR N . 17268 1 546 . 1 1 57 57 ASP H H 1 7.813 0.007 . 1 . . . . 57 ASP H . 17268 1 547 . 1 1 57 57 ASP HA H 1 4.762 0.009 . 1 . . . . 57 ASP HA . 17268 1 548 . 1 1 57 57 ASP HB2 H 1 2.485 0.015 . 2 . . . . 57 ASP HB2 . 17268 1 549 . 1 1 57 57 ASP HB3 H 1 2.588 0.013 . 2 . . . . 57 ASP HB3 . 17268 1 550 . 1 1 57 57 ASP CB C 13 44.249 0.040 . 1 . . . . 57 ASP CB . 17268 1 551 . 1 1 57 57 ASP N N 15 118.416 0.023 . 1 . . . . 57 ASP N . 17268 1 552 . 1 1 58 58 LEU H H 1 7.978 0.004 . 1 . . . . 58 LEU H . 17268 1 553 . 1 1 58 58 LEU HA H 1 4.776 0.021 . 1 . . . . 58 LEU HA . 17268 1 554 . 1 1 58 58 LEU HB2 H 1 1.299 0.016 . 2 . . . . 58 LEU HB2 . 17268 1 555 . 1 1 58 58 LEU HB3 H 1 1.649 0.004 . 2 . . . . 58 LEU HB3 . 17268 1 556 . 1 1 58 58 LEU HD11 H 1 0.706 0.016 . 2 . . . . 58 LEU QD1 . 17268 1 557 . 1 1 58 58 LEU HD12 H 1 0.706 0.016 . 2 . . . . 58 LEU QD1 . 17268 1 558 . 1 1 58 58 LEU HD13 H 1 0.706 0.016 . 2 . . . . 58 LEU QD1 . 17268 1 559 . 1 1 58 58 LEU HG H 1 1.437 0.013 . 1 . . . . 58 LEU HG . 17268 1 560 . 1 1 58 58 LEU CB C 13 45.650 0.010 . 1 . . . . 58 LEU CB . 17268 1 561 . 1 1 58 58 LEU CD1 C 13 24.984 0.154 . 2 . . . . 58 LEU CD1 . 17268 1 562 . 1 1 58 58 LEU CG C 13 26.317 0.053 . 1 . . . . 58 LEU CG . 17268 1 563 . 1 1 58 58 LEU N N 15 117.233 0.024 . 1 . . . . 58 LEU N . 17268 1 564 . 1 1 59 59 THR H H 1 8.543 0.005 . 1 . . . . 59 THR H . 17268 1 565 . 1 1 59 59 THR HA H 1 4.431 0.011 . 1 . . . . 59 THR HA . 17268 1 566 . 1 1 59 59 THR HB H 1 3.929 0.014 . 1 . . . . 59 THR HB . 17268 1 567 . 1 1 59 59 THR HG21 H 1 1.207 0.017 . 1 . . . . 59 THR QG2 . 17268 1 568 . 1 1 59 59 THR HG22 H 1 1.207 0.017 . 1 . . . . 59 THR QG2 . 17268 1 569 . 1 1 59 59 THR HG23 H 1 1.207 0.017 . 1 . . . . 59 THR QG2 . 17268 1 570 . 1 1 59 59 THR CA C 13 61.039 0.000 . 1 . . . . 59 THR CA . 17268 1 571 . 1 1 59 59 THR CB C 13 70.616 0.022 . 1 . . . . 59 THR CB . 17268 1 572 . 1 1 59 59 THR CG2 C 13 22.555 0.005 . 1 . . . . 59 THR CG2 . 17268 1 573 . 1 1 59 59 THR N N 15 122.352 0.029 . 1 . . . . 59 THR N . 17268 1 574 . 1 1 60 60 VAL H H 1 9.490 0.006 . 1 . . . . 60 VAL H . 17268 1 575 . 1 1 60 60 VAL HA H 1 4.935 0.006 . 1 . . . . 60 VAL HA . 17268 1 576 . 1 1 60 60 VAL HB H 1 1.846 0.008 . 1 . . . . 60 VAL HB . 17268 1 577 . 1 1 60 60 VAL HG11 H 1 0.838 0.010 . 2 . . . . 60 VAL QG1 . 17268 1 578 . 1 1 60 60 VAL HG12 H 1 0.838 0.010 . 2 . . . . 60 VAL QG1 . 17268 1 579 . 1 1 60 60 VAL HG13 H 1 0.838 0.010 . 2 . . . . 60 VAL QG1 . 17268 1 580 . 1 1 60 60 VAL HG21 H 1 0.813 0.012 . 2 . . . . 60 VAL QG2 . 17268 1 581 . 1 1 60 60 VAL HG22 H 1 0.813 0.012 . 2 . . . . 60 VAL QG2 . 17268 1 582 . 1 1 60 60 VAL HG23 H 1 0.813 0.012 . 2 . . . . 60 VAL QG2 . 17268 1 583 . 1 1 60 60 VAL CB C 13 33.180 0.048 . 1 . . . . 60 VAL CB . 17268 1 584 . 1 1 60 60 VAL CG1 C 13 22.082 0.014 . 2 . . . . 60 VAL CG1 . 17268 1 585 . 1 1 60 60 VAL CG2 C 13 20.945 0.047 . 2 . . . . 60 VAL CG2 . 17268 1 586 . 1 1 60 60 VAL N N 15 127.920 0.075 . 1 . . . . 60 VAL N . 17268 1 587 . 1 1 61 61 ALA H H 1 9.343 0.008 . 1 . . . . 61 ALA H . 17268 1 588 . 1 1 61 61 ALA HA H 1 5.502 0.004 . 1 . . . . 61 ALA HA . 17268 1 589 . 1 1 61 61 ALA HB1 H 1 0.994 0.009 . 1 . . . . 61 ALA QB . 17268 1 590 . 1 1 61 61 ALA HB2 H 1 0.994 0.009 . 1 . . . . 61 ALA QB . 17268 1 591 . 1 1 61 61 ALA HB3 H 1 0.994 0.009 . 1 . . . . 61 ALA QB . 17268 1 592 . 1 1 61 61 ALA CA C 13 48.670 0.037 . 1 . . . . 61 ALA CA . 17268 1 593 . 1 1 61 61 ALA CB C 13 24.360 0.036 . 1 . . . . 61 ALA CB . 17268 1 594 . 1 1 61 61 ALA N N 15 129.911 0.023 . 1 . . . . 61 ALA N . 17268 1 595 . 1 1 62 62 LYS H H 1 8.983 0.009 . 1 . . . . 62 LYS H . 17268 1 596 . 1 1 62 62 LYS HA H 1 4.983 0.017 . 1 . . . . 62 LYS HA . 17268 1 597 . 1 1 62 62 LYS HB2 H 1 1.734 0.012 . 2 . . . . 62 LYS QB . 17268 1 598 . 1 1 62 62 LYS HB3 H 1 1.734 0.012 . 2 . . . . 62 LYS QB . 17268 1 599 . 1 1 62 62 LYS HD2 H 1 1.121 0.004 . 2 . . . . 62 LYS HD2 . 17268 1 600 . 1 1 62 62 LYS HD3 H 1 1.314 0.010 . 2 . . . . 62 LYS HD3 . 17268 1 601 . 1 1 62 62 LYS HG2 H 1 1.179 0.021 . 2 . . . . 62 LYS QG . 17268 1 602 . 1 1 62 62 LYS HG3 H 1 1.179 0.021 . 2 . . . . 62 LYS QG . 17268 1 603 . 1 1 62 62 LYS CB C 13 34.624 0.051 . 1 . . . . 62 LYS CB . 17268 1 604 . 1 1 62 62 LYS CD C 13 28.606 0.045 . 1 . . . . 62 LYS CD . 17268 1 605 . 1 1 62 62 LYS CG C 13 24.568 0.000 . 1 . . . . 62 LYS CG . 17268 1 606 . 1 1 62 62 LYS N N 15 119.160 0.014 . 1 . . . . 62 LYS N . 17268 1 607 . 1 1 63 63 LEU H H 1 8.974 0.004 . 1 . . . . 63 LEU H . 17268 1 608 . 1 1 63 63 LEU HA H 1 4.738 0.011 . 1 . . . . 63 LEU HA . 17268 1 609 . 1 1 63 63 LEU HB2 H 1 1.254 0.017 . 2 . . . . 63 LEU HB2 . 17268 1 610 . 1 1 63 63 LEU HB3 H 1 0.804 0.010 . 2 . . . . 63 LEU HB3 . 17268 1 611 . 1 1 63 63 LEU HD11 H 1 0.870 0.016 . 2 . . . . 63 LEU QD1 . 17268 1 612 . 1 1 63 63 LEU HD12 H 1 0.870 0.016 . 2 . . . . 63 LEU QD1 . 17268 1 613 . 1 1 63 63 LEU HD13 H 1 0.870 0.016 . 2 . . . . 63 LEU QD1 . 17268 1 614 . 1 1 63 63 LEU HD21 H 1 0.749 0.010 . 2 . . . . 63 LEU QD2 . 17268 1 615 . 1 1 63 63 LEU HD22 H 1 0.749 0.010 . 2 . . . . 63 LEU QD2 . 17268 1 616 . 1 1 63 63 LEU HD23 H 1 0.749 0.010 . 2 . . . . 63 LEU QD2 . 17268 1 617 . 1 1 63 63 LEU HG H 1 1.341 0.018 . 1 . . . . 63 LEU HG . 17268 1 618 . 1 1 63 63 LEU CB C 13 44.269 0.057 . 1 . . . . 63 LEU CB . 17268 1 619 . 1 1 63 63 LEU CD1 C 13 25.091 0.031 . 2 . . . . 63 LEU CD1 . 17268 1 620 . 1 1 63 63 LEU CD2 C 13 25.580 0.052 . 2 . . . . 63 LEU CD2 . 17268 1 621 . 1 1 63 63 LEU CG C 13 27.856 0.145 . 1 . . . . 63 LEU CG . 17268 1 622 . 1 1 63 63 LEU N N 15 126.025 0.017 . 1 . . . . 63 LEU N . 17268 1 623 . 1 1 64 64 ASP H H 1 8.565 0.007 . 1 . . . . 64 ASP H . 17268 1 624 . 1 1 64 64 ASP HA H 1 3.947 0.013 . 1 . . . . 64 ASP HA . 17268 1 625 . 1 1 64 64 ASP HB2 H 1 2.358 0.012 . 2 . . . . 64 ASP HB2 . 17268 1 626 . 1 1 64 64 ASP HB3 H 1 2.518 0.007 . 2 . . . . 64 ASP HB3 . 17268 1 627 . 1 1 64 64 ASP CA C 13 52.134 0.131 . 1 . . . . 64 ASP CA . 17268 1 628 . 1 1 64 64 ASP CB C 13 40.538 0.060 . 1 . . . . 64 ASP CB . 17268 1 629 . 1 1 64 64 ASP N N 15 126.601 0.020 . 1 . . . . 64 ASP N . 17268 1 630 . 1 1 65 65 VAL H H 1 9.057 0.008 . 1 . . . . 65 VAL H . 17268 1 631 . 1 1 65 65 VAL HA H 1 3.863 0.014 . 1 . . . . 65 VAL HA . 17268 1 632 . 1 1 65 65 VAL HB H 1 2.311 0.013 . 1 . . . . 65 VAL HB . 17268 1 633 . 1 1 65 65 VAL HG11 H 1 0.948 0.008 . 2 . . . . 65 VAL QG1 . 17268 1 634 . 1 1 65 65 VAL HG12 H 1 0.948 0.008 . 2 . . . . 65 VAL QG1 . 17268 1 635 . 1 1 65 65 VAL HG13 H 1 0.948 0.008 . 2 . . . . 65 VAL QG1 . 17268 1 636 . 1 1 65 65 VAL HG21 H 1 1.253 0.009 . 2 . . . . 65 VAL QG2 . 17268 1 637 . 1 1 65 65 VAL HG22 H 1 1.253 0.009 . 2 . . . . 65 VAL QG2 . 17268 1 638 . 1 1 65 65 VAL HG23 H 1 1.253 0.009 . 2 . . . . 65 VAL QG2 . 17268 1 639 . 1 1 65 65 VAL CA C 13 64.221 0.039 . 1 . . . . 65 VAL CA . 17268 1 640 . 1 1 65 65 VAL CB C 13 31.343 0.061 . 1 . . . . 65 VAL CB . 17268 1 641 . 1 1 65 65 VAL CG1 C 13 18.619 0.035 . 2 . . . . 65 VAL CG1 . 17268 1 642 . 1 1 65 65 VAL CG2 C 13 23.635 0.042 . 2 . . . . 65 VAL CG2 . 17268 1 643 . 1 1 65 65 VAL N N 15 123.111 0.054 . 1 . . . . 65 VAL N . 17268 1 644 . 1 1 66 66 ASP H H 1 8.083 0.003 . 1 . . . . 66 ASP H . 17268 1 645 . 1 1 66 66 ASP HA H 1 4.571 0.013 . 1 . . . . 66 ASP HA . 17268 1 646 . 1 1 66 66 ASP HB2 H 1 2.955 0.008 . 2 . . . . 66 ASP HB2 . 17268 1 647 . 1 1 66 66 ASP HB3 H 1 2.729 0.008 . 2 . . . . 66 ASP HB3 . 17268 1 648 . 1 1 66 66 ASP CA C 13 57.189 0.000 . 1 . . . . 66 ASP CA . 17268 1 649 . 1 1 66 66 ASP CB C 13 40.449 0.086 . 1 . . . . 66 ASP CB . 17268 1 650 . 1 1 66 66 ASP N N 15 119.927 0.044 . 1 . . . . 66 ASP N . 17268 1 651 . 1 1 67 67 THR H H 1 6.885 0.007 . 1 . . . . 67 THR H . 17268 1 652 . 1 1 67 67 THR HA H 1 4.417 0.011 . 1 . . . . 67 THR HA . 17268 1 653 . 1 1 67 67 THR HB H 1 4.356 0.010 . 1 . . . . 67 THR HB . 17268 1 654 . 1 1 67 67 THR HG21 H 1 1.258 0.007 . 1 . . . . 67 THR QG2 . 17268 1 655 . 1 1 67 67 THR HG22 H 1 1.258 0.007 . 1 . . . . 67 THR QG2 . 17268 1 656 . 1 1 67 67 THR HG23 H 1 1.258 0.007 . 1 . . . . 67 THR QG2 . 17268 1 657 . 1 1 67 67 THR CA C 13 61.028 0.011 . 1 . . . . 67 THR CA . 17268 1 658 . 1 1 67 67 THR CB C 13 69.476 0.002 . 1 . . . . 67 THR CB . 17268 1 659 . 1 1 67 67 THR CG2 C 13 22.620 0.040 . 1 . . . . 67 THR CG2 . 17268 1 660 . 1 1 67 67 THR N N 15 106.619 0.062 . 1 . . . . 67 THR N . 17268 1 661 . 1 1 69 69 PRO HA H 1 4.485 0.014 . 1 . . . . 69 PRO HA . 17268 1 662 . 1 1 69 69 PRO HB2 H 1 1.984 0.007 . 2 . . . . 69 PRO HB2 . 17268 1 663 . 1 1 69 69 PRO HB3 H 1 2.384 0.012 . 2 . . . . 69 PRO HB3 . 17268 1 664 . 1 1 69 69 PRO HD2 H 1 3.784 0.012 . 2 . . . . 69 PRO HD2 . 17268 1 665 . 1 1 69 69 PRO HD3 H 1 3.262 0.006 . 2 . . . . 69 PRO HD3 . 17268 1 666 . 1 1 69 69 PRO HG2 H 1 2.010 0.019 . 2 . . . . 69 PRO QG . 17268 1 667 . 1 1 69 69 PRO HG3 H 1 2.010 0.019 . 2 . . . . 69 PRO QG . 17268 1 668 . 1 1 69 69 PRO CB C 13 32.435 0.066 . 1 . . . . 69 PRO CB . 17268 1 669 . 1 1 69 69 PRO CD C 13 50.180 0.009 . 1 . . . . 69 PRO CD . 17268 1 670 . 1 1 69 69 PRO CG C 13 27.280 0.042 . 1 . . . . 69 PRO CG . 17268 1 671 . 1 1 70 70 GLU H H 1 9.303 0.007 . 1 . . . . 70 GLU H . 17268 1 672 . 1 1 70 70 GLU HA H 1 4.044 0.008 . 1 . . . . 70 GLU HA . 17268 1 673 . 1 1 70 70 GLU HB2 H 1 1.917 0.018 . 2 . . . . 70 GLU HB2 . 17268 1 674 . 1 1 70 70 GLU HB3 H 1 1.889 0.016 . 2 . . . . 70 GLU HB3 . 17268 1 675 . 1 1 70 70 GLU HG2 H 1 2.206 0.013 . 2 . . . . 70 GLU HG2 . 17268 1 676 . 1 1 70 70 GLU HG3 H 1 2.339 0.007 . 2 . . . . 70 GLU HG3 . 17268 1 677 . 1 1 70 70 GLU CA C 13 59.586 0.048 . 1 . . . . 70 GLU CA . 17268 1 678 . 1 1 70 70 GLU CB C 13 28.650 0.000 . 1 . . . . 70 GLU CB . 17268 1 679 . 1 1 70 70 GLU CG C 13 36.094 0.009 . 1 . . . . 70 GLU CG . 17268 1 680 . 1 1 70 70 GLU N N 15 121.894 0.011 . 1 . . . . 70 GLU N . 17268 1 681 . 1 1 71 71 THR H H 1 9.522 0.009 . 1 . . . . 71 THR H . 17268 1 682 . 1 1 71 71 THR HA H 1 3.801 0.012 . 1 . . . . 71 THR HA . 17268 1 683 . 1 1 71 71 THR HB H 1 3.733 0.011 . 1 . . . . 71 THR HB . 17268 1 684 . 1 1 71 71 THR HG21 H 1 0.467 0.008 . 1 . . . . 71 THR QG2 . 17268 1 685 . 1 1 71 71 THR HG22 H 1 0.467 0.008 . 1 . . . . 71 THR QG2 . 17268 1 686 . 1 1 71 71 THR HG23 H 1 0.467 0.008 . 1 . . . . 71 THR QG2 . 17268 1 687 . 1 1 71 71 THR CA C 13 67.681 0.044 . 1 . . . . 71 THR CA . 17268 1 688 . 1 1 71 71 THR CB C 13 67.692 0.022 . 1 . . . . 71 THR CB . 17268 1 689 . 1 1 71 71 THR CG2 C 13 20.490 0.014 . 1 . . . . 71 THR CG2 . 17268 1 690 . 1 1 71 71 THR N N 15 119.185 0.017 . 1 . . . . 71 THR N . 17268 1 691 . 1 1 72 72 ALA H H 1 6.953 0.005 . 1 . . . . 72 ALA H . 17268 1 692 . 1 1 72 72 ALA HA H 1 3.941 0.014 . 1 . . . . 72 ALA HA . 17268 1 693 . 1 1 72 72 ALA HB1 H 1 1.556 0.013 . 1 . . . . 72 ALA QB . 17268 1 694 . 1 1 72 72 ALA HB2 H 1 1.556 0.013 . 1 . . . . 72 ALA QB . 17268 1 695 . 1 1 72 72 ALA HB3 H 1 1.556 0.013 . 1 . . . . 72 ALA QB . 17268 1 696 . 1 1 72 72 ALA CA C 13 55.669 0.002 . 1 . . . . 72 ALA CA . 17268 1 697 . 1 1 72 72 ALA CB C 13 17.724 0.135 . 1 . . . . 72 ALA CB . 17268 1 698 . 1 1 72 72 ALA N N 15 120.229 0.025 . 1 . . . . 72 ALA N . 17268 1 699 . 1 1 73 73 ARG H H 1 7.881 0.008 . 1 . . . . 73 ARG H . 17268 1 700 . 1 1 73 73 ARG HA H 1 4.090 0.011 . 1 . . . . 73 ARG HA . 17268 1 701 . 1 1 73 73 ARG HB2 H 1 1.949 0.016 . 2 . . . . 73 ARG QB . 17268 1 702 . 1 1 73 73 ARG HB3 H 1 1.949 0.016 . 2 . . . . 73 ARG QB . 17268 1 703 . 1 1 73 73 ARG HD2 H 1 3.233 0.004 . 2 . . . . 73 ARG QD . 17268 1 704 . 1 1 73 73 ARG HD3 H 1 3.233 0.004 . 2 . . . . 73 ARG QD . 17268 1 705 . 1 1 73 73 ARG HG2 H 1 1.749 0.014 . 2 . . . . 73 ARG HG2 . 17268 1 706 . 1 1 73 73 ARG HG3 H 1 1.579 0.014 . 2 . . . . 73 ARG HG3 . 17268 1 707 . 1 1 73 73 ARG CB C 13 29.842 0.024 . 1 . . . . 73 ARG CB . 17268 1 708 . 1 1 73 73 ARG CD C 13 43.402 0.093 . 1 . . . . 73 ARG CD . 17268 1 709 . 1 1 73 73 ARG CG C 13 27.348 0.018 . 1 . . . . 73 ARG CG . 17268 1 710 . 1 1 73 73 ARG N N 15 117.339 0.055 . 1 . . . . 73 ARG N . 17268 1 711 . 1 1 74 74 ASN H H 1 8.695 0.012 . 1 . . . . 74 ASN H . 17268 1 712 . 1 1 74 74 ASN HA H 1 4.237 0.009 . 1 . . . . 74 ASN HA . 17268 1 713 . 1 1 74 74 ASN HB2 H 1 2.676 0.005 . 2 . . . . 74 ASN HB2 . 17268 1 714 . 1 1 74 74 ASN HB3 H 1 2.223 0.007 . 2 . . . . 74 ASN HB3 . 17268 1 715 . 1 1 74 74 ASN CA C 13 55.434 0.059 . 1 . . . . 74 ASN CA . 17268 1 716 . 1 1 74 74 ASN CB C 13 38.014 0.022 . 1 . . . . 74 ASN CB . 17268 1 717 . 1 1 74 74 ASN N N 15 120.100 0.047 . 1 . . . . 74 ASN N . 17268 1 718 . 1 1 75 75 PHE H H 1 7.243 0.003 . 1 . . . . 75 PHE H . 17268 1 719 . 1 1 75 75 PHE HA H 1 4.690 0.009 . 1 . . . . 75 PHE HA . 17268 1 720 . 1 1 75 75 PHE HB2 H 1 2.315 0.011 . 2 . . . . 75 PHE HB2 . 17268 1 721 . 1 1 75 75 PHE HB3 H 1 3.355 0.006 . 2 . . . . 75 PHE HB3 . 17268 1 722 . 1 1 75 75 PHE HD1 H 1 7.553 0.008 . 3 . . . . 75 PHE QD . 17268 1 723 . 1 1 75 75 PHE HD2 H 1 7.553 0.008 . 3 . . . . 75 PHE QD . 17268 1 724 . 1 1 75 75 PHE HE1 H 1 7.492 0.008 . 3 . . . . 75 PHE QE . 17268 1 725 . 1 1 75 75 PHE HE2 H 1 7.492 0.008 . 3 . . . . 75 PHE QE . 17268 1 726 . 1 1 75 75 PHE HZ H 1 7.671 0.013 . 1 . . . . 75 PHE HZ . 17268 1 727 . 1 1 75 75 PHE CB C 13 38.087 0.019 . 1 . . . . 75 PHE CB . 17268 1 728 . 1 1 75 75 PHE CD1 C 13 131.844 0.035 . 3 . . . . 75 PHE CD1 . 17268 1 729 . 1 1 75 75 PHE CE1 C 13 131.861 0.065 . 3 . . . . 75 PHE CE1 . 17268 1 730 . 1 1 75 75 PHE CZ C 13 129.878 0.052 . 1 . . . . 75 PHE CZ . 17268 1 731 . 1 1 75 75 PHE N N 15 113.016 0.020 . 1 . . . . 75 PHE N . 17268 1 732 . 1 1 76 76 GLN H H 1 7.846 0.004 . 1 . . . . 76 GLN H . 17268 1 733 . 1 1 76 76 GLN HA H 1 3.875 0.004 . 1 . . . . 76 GLN HA . 17268 1 734 . 1 1 76 76 GLN HB2 H 1 2.097 0.006 . 2 . . . . 76 GLN HB2 . 17268 1 735 . 1 1 76 76 GLN HB3 H 1 2.235 0.013 . 2 . . . . 76 GLN HB3 . 17268 1 736 . 1 1 76 76 GLN HG2 H 1 2.222 0.011 . 2 . . . . 76 GLN HG2 . 17268 1 737 . 1 1 76 76 GLN HG3 H 1 2.341 0.006 . 2 . . . . 76 GLN HG3 . 17268 1 738 . 1 1 76 76 GLN CA C 13 56.656 0.030 . 1 . . . . 76 GLN CA . 17268 1 739 . 1 1 76 76 GLN CB C 13 25.870 0.021 . 1 . . . . 76 GLN CB . 17268 1 740 . 1 1 76 76 GLN CG C 13 34.057 0.033 . 1 . . . . 76 GLN CG . 17268 1 741 . 1 1 76 76 GLN N N 15 116.666 0.027 . 1 . . . . 76 GLN N . 17268 1 742 . 1 1 77 77 VAL H H 1 8.537 0.003 . 1 . . . . 77 VAL H . 17268 1 743 . 1 1 77 77 VAL HA H 1 3.861 0.021 . 1 . . . . 77 VAL HA . 17268 1 744 . 1 1 77 77 VAL HB H 1 1.722 0.015 . 1 . . . . 77 VAL HB . 17268 1 745 . 1 1 77 77 VAL HG11 H 1 -0.070 0.008 . 2 . . . . 77 VAL QG1 . 17268 1 746 . 1 1 77 77 VAL HG12 H 1 -0.070 0.008 . 2 . . . . 77 VAL QG1 . 17268 1 747 . 1 1 77 77 VAL HG13 H 1 -0.070 0.008 . 2 . . . . 77 VAL QG1 . 17268 1 748 . 1 1 77 77 VAL HG21 H 1 0.638 0.012 . 2 . . . . 77 VAL QG2 . 17268 1 749 . 1 1 77 77 VAL HG22 H 1 0.638 0.012 . 2 . . . . 77 VAL QG2 . 17268 1 750 . 1 1 77 77 VAL HG23 H 1 0.638 0.012 . 2 . . . . 77 VAL QG2 . 17268 1 751 . 1 1 77 77 VAL CA C 13 63.314 0.053 . 1 . . . . 77 VAL CA . 17268 1 752 . 1 1 77 77 VAL CB C 13 30.042 0.192 . 1 . . . . 77 VAL CB . 17268 1 753 . 1 1 77 77 VAL CG1 C 13 20.478 0.032 . 2 . . . . 77 VAL CG1 . 17268 1 754 . 1 1 77 77 VAL CG2 C 13 21.387 0.040 . 2 . . . . 77 VAL CG2 . 17268 1 755 . 1 1 77 77 VAL N N 15 120.424 0.022 . 1 . . . . 77 VAL N . 17268 1 756 . 1 1 78 78 VAL H H 1 8.106 0.006 . 1 . . . . 78 VAL H . 17268 1 757 . 1 1 78 78 VAL HA H 1 4.314 0.005 . 1 . . . . 78 VAL HA . 17268 1 758 . 1 1 78 78 VAL HB H 1 2.220 0.004 . 1 . . . . 78 VAL HB . 17268 1 759 . 1 1 78 78 VAL HG11 H 1 0.858 0.008 . 2 . . . . 78 VAL QG1 . 17268 1 760 . 1 1 78 78 VAL HG12 H 1 0.858 0.008 . 2 . . . . 78 VAL QG1 . 17268 1 761 . 1 1 78 78 VAL HG13 H 1 0.858 0.008 . 2 . . . . 78 VAL QG1 . 17268 1 762 . 1 1 78 78 VAL HG21 H 1 0.859 0.010 . 2 . . . . 78 VAL QG2 . 17268 1 763 . 1 1 78 78 VAL HG22 H 1 0.859 0.010 . 2 . . . . 78 VAL QG2 . 17268 1 764 . 1 1 78 78 VAL HG23 H 1 0.859 0.010 . 2 . . . . 78 VAL QG2 . 17268 1 765 . 1 1 78 78 VAL CB C 13 33.117 0.049 . 1 . . . . 78 VAL CB . 17268 1 766 . 1 1 78 78 VAL CG1 C 13 18.962 0.006 . 2 . . . . 78 VAL CG1 . 17268 1 767 . 1 1 78 78 VAL CG2 C 13 21.156 0.164 . 2 . . . . 78 VAL CG2 . 17268 1 768 . 1 1 78 78 VAL N N 15 123.608 0.012 . 1 . . . . 78 VAL N . 17268 1 769 . 1 1 79 79 SER H H 1 7.972 0.008 . 1 . . . . 79 SER H . 17268 1 770 . 1 1 79 79 SER HA H 1 4.794 0.009 . 1 . . . . 79 SER HA . 17268 1 771 . 1 1 79 79 SER HB2 H 1 3.756 0.011 . 2 . . . . 79 SER QB . 17268 1 772 . 1 1 79 79 SER HB3 H 1 3.756 0.011 . 2 . . . . 79 SER QB . 17268 1 773 . 1 1 79 79 SER CB C 13 64.628 0.017 . 1 . . . . 79 SER CB . 17268 1 774 . 1 1 79 79 SER N N 15 117.235 0.055 . 1 . . . . 79 SER N . 17268 1 775 . 1 1 80 80 ILE H H 1 8.567 0.015 . 1 . . . . 80 ILE H . 17268 1 776 . 1 1 80 80 ILE HB H 1 1.979 0.011 . 1 . . . . 80 ILE HB . 17268 1 777 . 1 1 80 80 ILE HD11 H 1 0.357 0.007 . 1 . . . . 80 ILE QD1 . 17268 1 778 . 1 1 80 80 ILE HD12 H 1 0.357 0.007 . 1 . . . . 80 ILE QD1 . 17268 1 779 . 1 1 80 80 ILE HD13 H 1 0.357 0.007 . 1 . . . . 80 ILE QD1 . 17268 1 780 . 1 1 80 80 ILE HG21 H 1 0.797 0.014 . 1 . . . . 80 ILE QG2 . 17268 1 781 . 1 1 80 80 ILE HG22 H 1 0.797 0.014 . 1 . . . . 80 ILE QG2 . 17268 1 782 . 1 1 80 80 ILE HG23 H 1 0.797 0.014 . 1 . . . . 80 ILE QG2 . 17268 1 783 . 1 1 80 80 ILE CB C 13 40.012 0.049 . 1 . . . . 80 ILE CB . 17268 1 784 . 1 1 80 80 ILE CD1 C 13 16.009 0.060 . 1 . . . . 80 ILE CD1 . 17268 1 785 . 1 1 80 80 ILE CG2 C 13 19.707 0.045 . 1 . . . . 80 ILE CG2 . 17268 1 786 . 1 1 80 80 ILE N N 15 118.502 0.087 . 1 . . . . 80 ILE N . 17268 1 787 . 1 1 81 81 PRO HA H 1 5.095 0.019 . 1 . . . . 81 PRO HA . 17268 1 788 . 1 1 81 81 PRO HB2 H 1 2.855 0.006 . 2 . . . . 81 PRO HB2 . 17268 1 789 . 1 1 81 81 PRO HB3 H 1 2.022 0.010 . 2 . . . . 81 PRO HB3 . 17268 1 790 . 1 1 81 81 PRO HD2 H 1 3.791 0.005 . 2 . . . . 81 PRO HD2 . 17268 1 791 . 1 1 81 81 PRO HD3 H 1 3.491 0.008 . 2 . . . . 81 PRO HD3 . 17268 1 792 . 1 1 81 81 PRO HG2 H 1 1.800 0.017 . 2 . . . . 81 PRO HG2 . 17268 1 793 . 1 1 81 81 PRO HG3 H 1 1.824 0.015 . 2 . . . . 81 PRO HG3 . 17268 1 794 . 1 1 81 81 PRO CB C 13 34.768 0.053 . 1 . . . . 81 PRO CB . 17268 1 795 . 1 1 81 81 PRO CD C 13 51.081 0.035 . 1 . . . . 81 PRO CD . 17268 1 796 . 1 1 81 81 PRO CG C 13 24.747 0.016 . 1 . . . . 81 PRO CG . 17268 1 797 . 1 1 82 82 THR H H 1 8.053 0.005 . 1 . . . . 82 THR H . 17268 1 798 . 1 1 82 82 THR HA H 1 5.074 0.007 . 1 . . . . 82 THR HA . 17268 1 799 . 1 1 82 82 THR HB H 1 3.936 0.013 . 1 . . . . 82 THR HB . 17268 1 800 . 1 1 82 82 THR HG21 H 1 1.115 0.009 . 1 . . . . 82 THR QG2 . 17268 1 801 . 1 1 82 82 THR HG22 H 1 1.115 0.009 . 1 . . . . 82 THR QG2 . 17268 1 802 . 1 1 82 82 THR HG23 H 1 1.115 0.009 . 1 . . . . 82 THR QG2 . 17268 1 803 . 1 1 82 82 THR CB C 13 73.057 0.048 . 1 . . . . 82 THR CB . 17268 1 804 . 1 1 82 82 THR CG2 C 13 21.528 0.077 . 1 . . . . 82 THR CG2 . 17268 1 805 . 1 1 82 82 THR N N 15 120.708 0.016 . 1 . . . . 82 THR N . 17268 1 806 . 1 1 83 83 LEU H H 1 9.720 0.002 . 1 . . . . 83 LEU H . 17268 1 807 . 1 1 83 83 LEU HA H 1 6.114 0.003 . 1 . . . . 83 LEU HA . 17268 1 808 . 1 1 83 83 LEU HB2 H 1 1.380 0.004 . 2 . . . . 83 LEU HB2 . 17268 1 809 . 1 1 83 83 LEU HB3 H 1 1.852 0.016 . 2 . . . . 83 LEU HB3 . 17268 1 810 . 1 1 83 83 LEU HG H 1 0.911 0.011 . 1 . . . . 83 LEU HG . 17268 1 811 . 1 1 83 83 LEU CB C 13 44.051 0.058 . 1 . . . . 83 LEU CB . 17268 1 812 . 1 1 83 83 LEU CG C 13 26.462 0.039 . 1 . . . . 83 LEU CG . 17268 1 813 . 1 1 83 83 LEU N N 15 127.506 0.032 . 1 . . . . 83 LEU N . 17268 1 814 . 1 1 84 84 ILE H H 1 9.146 0.010 . 1 . . . . 84 ILE H . 17268 1 815 . 1 1 84 84 ILE HA H 1 5.072 0.021 . 1 . . . . 84 ILE HA . 17268 1 816 . 1 1 84 84 ILE HB H 1 1.780 0.008 . 1 . . . . 84 ILE HB . 17268 1 817 . 1 1 84 84 ILE HD11 H 1 0.169 0.012 . 1 . . . . 84 ILE QD1 . 17268 1 818 . 1 1 84 84 ILE HD12 H 1 0.169 0.012 . 1 . . . . 84 ILE QD1 . 17268 1 819 . 1 1 84 84 ILE HD13 H 1 0.169 0.012 . 1 . . . . 84 ILE QD1 . 17268 1 820 . 1 1 84 84 ILE HG12 H 1 0.837 0.014 . 2 . . . . 84 ILE QG1 . 17268 1 821 . 1 1 84 84 ILE HG13 H 1 0.837 0.014 . 2 . . . . 84 ILE QG1 . 17268 1 822 . 1 1 84 84 ILE HG21 H 1 0.682 0.019 . 1 . . . . 84 ILE QG2 . 17268 1 823 . 1 1 84 84 ILE HG22 H 1 0.682 0.019 . 1 . . . . 84 ILE QG2 . 17268 1 824 . 1 1 84 84 ILE HG23 H 1 0.682 0.019 . 1 . . . . 84 ILE QG2 . 17268 1 825 . 1 1 84 84 ILE CB C 13 41.776 0.028 . 1 . . . . 84 ILE CB . 17268 1 826 . 1 1 84 84 ILE CD1 C 13 17.663 0.003 . 1 . . . . 84 ILE CD1 . 17268 1 827 . 1 1 84 84 ILE CG1 C 13 28.151 0.015 . 1 . . . . 84 ILE CG1 . 17268 1 828 . 1 1 84 84 ILE CG2 C 13 13.275 0.075 . 1 . . . . 84 ILE CG2 . 17268 1 829 . 1 1 84 84 ILE N N 15 120.395 0.048 . 1 . . . . 84 ILE N . 17268 1 830 . 1 1 85 85 LEU H H 1 8.775 0.007 . 1 . . . . 85 LEU H . 17268 1 831 . 1 1 85 85 LEU HA H 1 5.209 0.008 . 1 . . . . 85 LEU HA . 17268 1 832 . 1 1 85 85 LEU HB2 H 1 1.883 0.016 . 2 . . . . 85 LEU HB2 . 17268 1 833 . 1 1 85 85 LEU HB3 H 1 1.078 0.008 . 2 . . . . 85 LEU HB3 . 17268 1 834 . 1 1 85 85 LEU HD11 H 1 0.816 0.012 . 2 . . . . 85 LEU QD1 . 17268 1 835 . 1 1 85 85 LEU HD12 H 1 0.816 0.012 . 2 . . . . 85 LEU QD1 . 17268 1 836 . 1 1 85 85 LEU HD13 H 1 0.816 0.012 . 2 . . . . 85 LEU QD1 . 17268 1 837 . 1 1 85 85 LEU HD21 H 1 0.811 0.009 . 2 . . . . 85 LEU QD2 . 17268 1 838 . 1 1 85 85 LEU HD22 H 1 0.811 0.009 . 2 . . . . 85 LEU QD2 . 17268 1 839 . 1 1 85 85 LEU HD23 H 1 0.811 0.009 . 2 . . . . 85 LEU QD2 . 17268 1 840 . 1 1 85 85 LEU HG H 1 1.443 0.008 . 1 . . . . 85 LEU HG . 17268 1 841 . 1 1 85 85 LEU CA C 13 52.710 0.031 . 1 . . . . 85 LEU CA . 17268 1 842 . 1 1 85 85 LEU CB C 13 44.013 0.026 . 1 . . . . 85 LEU CB . 17268 1 843 . 1 1 85 85 LEU CD1 C 13 26.215 0.014 . 2 . . . . 85 LEU CD1 . 17268 1 844 . 1 1 85 85 LEU CD2 C 13 23.931 0.065 . 2 . . . . 85 LEU CD2 . 17268 1 845 . 1 1 85 85 LEU CG C 13 27.525 0.000 . 1 . . . . 85 LEU CG . 17268 1 846 . 1 1 85 85 LEU N N 15 129.407 0.027 . 1 . . . . 85 LEU N . 17268 1 847 . 1 1 86 86 PHE H H 1 9.884 0.009 . 1 . . . . 86 PHE H . 17268 1 848 . 1 1 86 86 PHE HA H 1 5.216 0.006 . 1 . . . . 86 PHE HA . 17268 1 849 . 1 1 86 86 PHE HB2 H 1 2.802 0.019 . 2 . . . . 86 PHE HB2 . 17268 1 850 . 1 1 86 86 PHE HB3 H 1 2.761 0.015 . 2 . . . . 86 PHE HB3 . 17268 1 851 . 1 1 86 86 PHE HD1 H 1 6.863 0.006 . 3 . . . . 86 PHE QD . 17268 1 852 . 1 1 86 86 PHE HD2 H 1 6.863 0.006 . 3 . . . . 86 PHE QD . 17268 1 853 . 1 1 86 86 PHE HE1 H 1 6.999 0.012 . 3 . . . . 86 PHE QE . 17268 1 854 . 1 1 86 86 PHE HE2 H 1 6.999 0.012 . 3 . . . . 86 PHE QE . 17268 1 855 . 1 1 86 86 PHE HZ H 1 5.810 0.005 . 1 . . . . 86 PHE HZ . 17268 1 856 . 1 1 86 86 PHE CA C 13 56.876 0.045 . 1 . . . . 86 PHE CA . 17268 1 857 . 1 1 86 86 PHE CB C 13 41.509 0.034 . 1 . . . . 86 PHE CB . 17268 1 858 . 1 1 86 86 PHE CD1 C 13 132.094 0.061 . 3 . . . . 86 PHE CD1 . 17268 1 859 . 1 1 86 86 PHE CE1 C 13 130.621 0.077 . 3 . . . . 86 PHE CE1 . 17268 1 860 . 1 1 86 86 PHE CZ C 13 128.618 0.113 . 1 . . . . 86 PHE CZ . 17268 1 861 . 1 1 86 86 PHE N N 15 128.034 0.020 . 1 . . . . 86 PHE N . 17268 1 862 . 1 1 87 87 LYS H H 1 8.760 0.007 . 1 . . . . 87 LYS H . 17268 1 863 . 1 1 87 87 LYS HA H 1 4.643 0.004 . 1 . . . . 87 LYS HA . 17268 1 864 . 1 1 87 87 LYS HB2 H 1 1.474 0.015 . 2 . . . . 87 LYS HB2 . 17268 1 865 . 1 1 87 87 LYS HB3 H 1 1.813 0.011 . 2 . . . . 87 LYS HB3 . 17268 1 866 . 1 1 87 87 LYS HD2 H 1 1.720 0.015 . 2 . . . . 87 LYS QD . 17268 1 867 . 1 1 87 87 LYS HD3 H 1 1.720 0.015 . 2 . . . . 87 LYS QD . 17268 1 868 . 1 1 87 87 LYS HE2 H 1 3.086 0.007 . 2 . . . . 87 LYS QE . 17268 1 869 . 1 1 87 87 LYS HE3 H 1 3.086 0.007 . 2 . . . . 87 LYS QE . 17268 1 870 . 1 1 87 87 LYS HG2 H 1 1.395 0.019 . 2 . . . . 87 LYS QG . 17268 1 871 . 1 1 87 87 LYS HG3 H 1 1.395 0.019 . 2 . . . . 87 LYS QG . 17268 1 872 . 1 1 87 87 LYS CB C 13 36.345 0.125 . 1 . . . . 87 LYS CB . 17268 1 873 . 1 1 87 87 LYS CD C 13 30.075 0.195 . 1 . . . . 87 LYS CD . 17268 1 874 . 1 1 87 87 LYS N N 15 119.970 0.033 . 1 . . . . 87 LYS N . 17268 1 875 . 1 1 88 88 ASP H H 1 9.482 0.003 . 1 . . . . 88 ASP H . 17268 1 876 . 1 1 88 88 ASP HA H 1 4.585 0.019 . 1 . . . . 88 ASP HA . 17268 1 877 . 1 1 88 88 ASP HB2 H 1 2.787 0.017 . 2 . . . . 88 ASP HB2 . 17268 1 878 . 1 1 88 88 ASP HB3 H 1 3.010 0.003 . 2 . . . . 88 ASP HB3 . 17268 1 879 . 1 1 88 88 ASP CB C 13 39.596 0.024 . 1 . . . . 88 ASP CB . 17268 1 880 . 1 1 88 88 ASP N N 15 127.800 0.067 . 1 . . . . 88 ASP N . 17268 1 881 . 1 1 89 89 GLY H H 1 9.198 0.008 . 1 . . . . 89 GLY H . 17268 1 882 . 1 1 89 89 GLY HA2 H 1 4.399 0.008 . 2 . . . . 89 GLY HA2 . 17268 1 883 . 1 1 89 89 GLY HA3 H 1 3.888 0.010 . 2 . . . . 89 GLY HA3 . 17268 1 884 . 1 1 89 89 GLY CA C 13 46.200 0.006 . 1 . . . . 89 GLY CA . 17268 1 885 . 1 1 89 89 GLY N N 15 103.684 0.028 . 1 . . . . 89 GLY N . 17268 1 886 . 1 1 90 90 GLN H H 1 7.894 0.005 . 1 . . . . 90 GLN H . 17268 1 887 . 1 1 90 90 GLN HA H 1 5.221 0.009 . 1 . . . . 90 GLN HA . 17268 1 888 . 1 1 90 90 GLN HB2 H 1 1.951 0.011 . 2 . . . . 90 GLN HB2 . 17268 1 889 . 1 1 90 90 GLN HB3 H 1 2.174 0.006 . 2 . . . . 90 GLN HB3 . 17268 1 890 . 1 1 90 90 GLN HG2 H 1 2.457 0.015 . 2 . . . . 90 GLN QG . 17268 1 891 . 1 1 90 90 GLN HG3 H 1 2.457 0.015 . 2 . . . . 90 GLN QG . 17268 1 892 . 1 1 90 90 GLN CB C 13 30.724 0.077 . 1 . . . . 90 GLN CB . 17268 1 893 . 1 1 90 90 GLN CG C 13 32.668 0.062 . 1 . . . . 90 GLN CG . 17268 1 894 . 1 1 90 90 GLN N N 15 117.304 0.020 . 1 . . . . 90 GLN N . 17268 1 895 . 1 1 91 91 PRO HA H 1 3.904 0.005 . 1 . . . . 91 PRO HA . 17268 1 896 . 1 1 91 91 PRO HB2 H 1 1.710 0.011 . 2 . . . . 91 PRO HB2 . 17268 1 897 . 1 1 91 91 PRO HB3 H 1 1.271 0.011 . 2 . . . . 91 PRO HB3 . 17268 1 898 . 1 1 91 91 PRO HD2 H 1 4.005 0.010 . 2 . . . . 91 PRO QD . 17268 1 899 . 1 1 91 91 PRO HD3 H 1 4.005 0.010 . 2 . . . . 91 PRO QD . 17268 1 900 . 1 1 91 91 PRO HG2 H 1 2.478 0.009 . 2 . . . . 91 PRO HG2 . 17268 1 901 . 1 1 91 91 PRO HG3 H 1 2.188 0.011 . 2 . . . . 91 PRO HG3 . 17268 1 902 . 1 1 91 91 PRO CA C 13 61.509 0.051 . 1 . . . . 91 PRO CA . 17268 1 903 . 1 1 91 91 PRO CB C 13 30.583 0.161 . 1 . . . . 91 PRO CB . 17268 1 904 . 1 1 91 91 PRO CD C 13 50.273 0.115 . 1 . . . . 91 PRO CD . 17268 1 905 . 1 1 91 91 PRO CG C 13 27.598 0.046 . 1 . . . . 91 PRO CG . 17268 1 906 . 1 1 92 92 VAL H H 1 8.994 0.003 . 1 . . . . 92 VAL H . 17268 1 907 . 1 1 92 92 VAL HA H 1 4.414 0.013 . 1 . . . . 92 VAL HA . 17268 1 908 . 1 1 92 92 VAL HB H 1 2.254 0.010 . 1 . . . . 92 VAL HB . 17268 1 909 . 1 1 92 92 VAL HG11 H 1 1.024 0.009 . 2 . . . . 92 VAL QG1 . 17268 1 910 . 1 1 92 92 VAL HG12 H 1 1.024 0.009 . 2 . . . . 92 VAL QG1 . 17268 1 911 . 1 1 92 92 VAL HG13 H 1 1.024 0.009 . 2 . . . . 92 VAL QG1 . 17268 1 912 . 1 1 92 92 VAL HG21 H 1 0.865 0.008 . 2 . . . . 92 VAL QG2 . 17268 1 913 . 1 1 92 92 VAL HG22 H 1 0.865 0.008 . 2 . . . . 92 VAL QG2 . 17268 1 914 . 1 1 92 92 VAL HG23 H 1 0.865 0.008 . 2 . . . . 92 VAL QG2 . 17268 1 915 . 1 1 92 92 VAL CA C 13 61.835 0.000 . 1 . . . . 92 VAL CA . 17268 1 916 . 1 1 92 92 VAL CB C 13 33.324 0.024 . 1 . . . . 92 VAL CB . 17268 1 917 . 1 1 92 92 VAL CG1 C 13 22.051 0.037 . 2 . . . . 92 VAL CG1 . 17268 1 918 . 1 1 92 92 VAL CG2 C 13 20.501 0.066 . 2 . . . . 92 VAL CG2 . 17268 1 919 . 1 1 92 92 VAL N N 15 120.208 0.025 . 1 . . . . 92 VAL N . 17268 1 920 . 1 1 93 93 LYS H H 1 7.235 0.003 . 1 . . . . 93 LYS H . 17268 1 921 . 1 1 93 93 LYS HA H 1 4.575 0.005 . 1 . . . . 93 LYS HA . 17268 1 922 . 1 1 93 93 LYS HB2 H 1 1.830 0.006 . 2 . . . . 93 LYS HB2 . 17268 1 923 . 1 1 93 93 LYS HB3 H 1 1.585 0.012 . 2 . . . . 93 LYS HB3 . 17268 1 924 . 1 1 93 93 LYS HD2 H 1 1.843 0.014 . 2 . . . . 93 LYS HD2 . 17268 1 925 . 1 1 93 93 LYS HD3 H 1 1.762 0.012 . 2 . . . . 93 LYS HD3 . 17268 1 926 . 1 1 93 93 LYS HE2 H 1 3.084 0.017 . 2 . . . . 93 LYS QE . 17268 1 927 . 1 1 93 93 LYS HE3 H 1 3.084 0.017 . 2 . . . . 93 LYS QE . 17268 1 928 . 1 1 93 93 LYS HG2 H 1 1.394 0.015 . 2 . . . . 93 LYS QG . 17268 1 929 . 1 1 93 93 LYS HG3 H 1 1.394 0.015 . 2 . . . . 93 LYS QG . 17268 1 930 . 1 1 93 93 LYS CB C 13 36.053 0.050 . 1 . . . . 93 LYS CB . 17268 1 931 . 1 1 93 93 LYS CD C 13 28.613 0.071 . 1 . . . . 93 LYS CD . 17268 1 932 . 1 1 93 93 LYS CE C 13 41.966 0.086 . 1 . . . . 93 LYS CE . 17268 1 933 . 1 1 93 93 LYS CG C 13 25.340 0.055 . 1 . . . . 93 LYS CG . 17268 1 934 . 1 1 93 93 LYS N N 15 118.733 0.010 . 1 . . . . 93 LYS N . 17268 1 935 . 1 1 94 94 ARG H H 1 8.864 0.002 . 1 . . . . 94 ARG H . 17268 1 936 . 1 1 94 94 ARG HA H 1 5.076 0.006 . 1 . . . . 94 ARG HA . 17268 1 937 . 1 1 94 94 ARG HB2 H 1 1.698 0.015 . 2 . . . . 94 ARG HB2 . 17268 1 938 . 1 1 94 94 ARG HB3 H 1 1.726 0.000 . 2 . . . . 94 ARG HB3 . 17268 1 939 . 1 1 94 94 ARG HD2 H 1 3.226 0.007 . 2 . . . . 94 ARG QD . 17268 1 940 . 1 1 94 94 ARG HD3 H 1 3.226 0.007 . 2 . . . . 94 ARG QD . 17268 1 941 . 1 1 94 94 ARG HG2 H 1 1.333 0.018 . 2 . . . . 94 ARG HG2 . 17268 1 942 . 1 1 94 94 ARG HG3 H 1 1.418 0.015 . 2 . . . . 94 ARG HG3 . 17268 1 943 . 1 1 94 94 ARG CB C 13 33.105 0.051 . 1 . . . . 94 ARG CB . 17268 1 944 . 1 1 94 94 ARG CD C 13 43.408 0.093 . 1 . . . . 94 ARG CD . 17268 1 945 . 1 1 94 94 ARG CG C 13 27.961 0.040 . 1 . . . . 94 ARG CG . 17268 1 946 . 1 1 94 94 ARG N N 15 126.370 0.023 . 1 . . . . 94 ARG N . 17268 1 947 . 1 1 95 95 ILE H H 1 9.622 0.010 . 1 . . . . 95 ILE H . 17268 1 948 . 1 1 95 95 ILE HA H 1 4.380 0.010 . 1 . . . . 95 ILE HA . 17268 1 949 . 1 1 95 95 ILE HB H 1 1.844 0.011 . 1 . . . . 95 ILE HB . 17268 1 950 . 1 1 95 95 ILE HD11 H 1 0.712 0.010 . 1 . . . . 95 ILE QD1 . 17268 1 951 . 1 1 95 95 ILE HD12 H 1 0.712 0.010 . 1 . . . . 95 ILE QD1 . 17268 1 952 . 1 1 95 95 ILE HD13 H 1 0.712 0.010 . 1 . . . . 95 ILE QD1 . 17268 1 953 . 1 1 95 95 ILE HG12 H 1 1.081 0.009 . 1 . . . . 95 ILE QG1 . 17268 1 954 . 1 1 95 95 ILE HG13 H 1 1.081 0.009 . 1 . . . . 95 ILE QG1 . 17268 1 955 . 1 1 95 95 ILE HG21 H 1 0.863 0.014 . 1 . . . . 95 ILE QG2 . 17268 1 956 . 1 1 95 95 ILE HG22 H 1 0.863 0.014 . 1 . . . . 95 ILE QG2 . 17268 1 957 . 1 1 95 95 ILE HG23 H 1 0.863 0.014 . 1 . . . . 95 ILE QG2 . 17268 1 958 . 1 1 95 95 ILE CA C 13 60.628 0.015 . 1 . . . . 95 ILE CA . 17268 1 959 . 1 1 95 95 ILE CB C 13 41.115 0.025 . 1 . . . . 95 ILE CB . 17268 1 960 . 1 1 95 95 ILE CD1 C 13 14.423 0.073 . 1 . . . . 95 ILE CD1 . 17268 1 961 . 1 1 95 95 ILE CG1 C 13 27.484 0.036 . 1 . . . . 95 ILE CG1 . 17268 1 962 . 1 1 95 95 ILE CG2 C 13 17.490 0.000 . 1 . . . . 95 ILE CG2 . 17268 1 963 . 1 1 95 95 ILE N N 15 127.868 0.039 . 1 . . . . 95 ILE N . 17268 1 964 . 1 1 96 96 VAL H H 1 8.950 0.012 . 1 . . . . 96 VAL H . 17268 1 965 . 1 1 96 96 VAL HA H 1 4.589 0.009 . 1 . . . . 96 VAL HA . 17268 1 966 . 1 1 96 96 VAL HB H 1 2.057 0.007 . 1 . . . . 96 VAL HB . 17268 1 967 . 1 1 96 96 VAL HG11 H 1 0.962 0.012 . 2 . . . . 96 VAL QG1 . 17268 1 968 . 1 1 96 96 VAL HG12 H 1 0.962 0.012 . 2 . . . . 96 VAL QG1 . 17268 1 969 . 1 1 96 96 VAL HG13 H 1 0.962 0.012 . 2 . . . . 96 VAL QG1 . 17268 1 970 . 1 1 96 96 VAL HG21 H 1 0.994 0.011 . 2 . . . . 96 VAL QG2 . 17268 1 971 . 1 1 96 96 VAL HG22 H 1 0.994 0.011 . 2 . . . . 96 VAL QG2 . 17268 1 972 . 1 1 96 96 VAL HG23 H 1 0.994 0.011 . 2 . . . . 96 VAL QG2 . 17268 1 973 . 1 1 96 96 VAL CB C 13 33.375 0.035 . 1 . . . . 96 VAL CB . 17268 1 974 . 1 1 96 96 VAL CG1 C 13 21.306 0.039 . 2 . . . . 96 VAL CG1 . 17268 1 975 . 1 1 96 96 VAL CG2 C 13 20.464 0.043 . 2 . . . . 96 VAL CG2 . 17268 1 976 . 1 1 96 96 VAL N N 15 127.747 0.021 . 1 . . . . 96 VAL N . 17268 1 977 . 1 1 97 97 GLY H H 1 7.960 0.005 . 1 . . . . 97 GLY H . 17268 1 978 . 1 1 97 97 GLY HA2 H 1 3.627 0.005 . 2 . . . . 97 GLY HA2 . 17268 1 979 . 1 1 97 97 GLY HA3 H 1 4.439 0.007 . 2 . . . . 97 GLY HA3 . 17268 1 980 . 1 1 97 97 GLY CA C 13 43.584 0.049 . 1 . . . . 97 GLY CA . 17268 1 981 . 1 1 97 97 GLY N N 15 113.520 0.137 . 1 . . . . 97 GLY N . 17268 1 982 . 1 1 98 98 ALA H H 1 8.407 0.010 . 1 . . . . 98 ALA H . 17268 1 983 . 1 1 98 98 ALA HA H 1 4.103 0.007 . 1 . . . . 98 ALA HA . 17268 1 984 . 1 1 98 98 ALA HB1 H 1 1.328 0.010 . 1 . . . . 98 ALA QB . 17268 1 985 . 1 1 98 98 ALA HB2 H 1 1.328 0.010 . 1 . . . . 98 ALA QB . 17268 1 986 . 1 1 98 98 ALA HB3 H 1 1.328 0.010 . 1 . . . . 98 ALA QB . 17268 1 987 . 1 1 98 98 ALA CA C 13 52.188 0.017 . 1 . . . . 98 ALA CA . 17268 1 988 . 1 1 98 98 ALA CB C 13 19.316 0.038 . 1 . . . . 98 ALA CB . 17268 1 989 . 1 1 98 98 ALA N N 15 120.145 0.006 . 1 . . . . 98 ALA N . 17268 1 990 . 1 1 99 99 LYS H H 1 7.245 0.004 . 1 . . . . 99 LYS H . 17268 1 991 . 1 1 99 99 LYS HA H 1 4.579 0.010 . 1 . . . . 99 LYS HA . 17268 1 992 . 1 1 99 99 LYS HB2 H 1 1.847 0.010 . 2 . . . . 99 LYS HB2 . 17268 1 993 . 1 1 99 99 LYS HB3 H 1 1.537 0.006 . 2 . . . . 99 LYS HB3 . 17268 1 994 . 1 1 99 99 LYS HD2 H 1 1.463 0.005 . 2 . . . . 99 LYS HD2 . 17268 1 995 . 1 1 99 99 LYS HD3 H 1 1.612 0.007 . 2 . . . . 99 LYS HD3 . 17268 1 996 . 1 1 99 99 LYS CB C 13 36.501 0.114 . 1 . . . . 99 LYS CB . 17268 1 997 . 1 1 99 99 LYS CD C 13 28.618 0.062 . 1 . . . . 99 LYS CD . 17268 1 998 . 1 1 99 99 LYS N N 15 120.556 0.012 . 1 . . . . 99 LYS N . 17268 1 999 . 1 1 100 100 GLY H H 1 8.288 0.004 . 1 . . . . 100 GLY H . 17268 1 1000 . 1 1 100 100 GLY HA2 H 1 3.895 0.006 . 2 . . . . 100 GLY HA2 . 17268 1 1001 . 1 1 100 100 GLY HA3 H 1 4.203 0.009 . 2 . . . . 100 GLY HA3 . 17268 1 1002 . 1 1 100 100 GLY CA C 13 43.839 0.043 . 1 . . . . 100 GLY CA . 17268 1 1003 . 1 1 100 100 GLY N N 15 106.068 0.015 . 1 . . . . 100 GLY N . 17268 1 1004 . 1 1 101 101 LYS H H 1 8.719 0.008 . 1 . . . . 101 LYS H . 17268 1 1005 . 1 1 101 101 LYS HA H 1 3.574 0.009 . 1 . . . . 101 LYS HA . 17268 1 1006 . 1 1 101 101 LYS HB2 H 1 1.933 0.012 . 2 . . . . 101 LYS HB2 . 17268 1 1007 . 1 1 101 101 LYS HB3 H 1 1.850 0.017 . 2 . . . . 101 LYS HB3 . 17268 1 1008 . 1 1 101 101 LYS HD2 H 1 1.716 0.011 . 2 . . . . 101 LYS HD2 . 17268 1 1009 . 1 1 101 101 LYS HD3 H 1 1.780 0.015 . 2 . . . . 101 LYS HD3 . 17268 1 1010 . 1 1 101 101 LYS HE2 H 1 2.913 0.008 . 2 . . . . 101 LYS HE2 . 17268 1 1011 . 1 1 101 101 LYS HE3 H 1 2.712 0.011 . 2 . . . . 101 LYS HE3 . 17268 1 1012 . 1 1 101 101 LYS HG2 H 1 1.181 0.015 . 2 . . . . 101 LYS HG2 . 17268 1 1013 . 1 1 101 101 LYS HG3 H 1 1.371 0.017 . 2 . . . . 101 LYS HG3 . 17268 1 1014 . 1 1 101 101 LYS CA C 13 61.190 0.010 . 1 . . . . 101 LYS CA . 17268 1 1015 . 1 1 101 101 LYS CB C 13 33.401 0.042 . 1 . . . . 101 LYS CB . 17268 1 1016 . 1 1 101 101 LYS CD C 13 30.111 0.164 . 1 . . . . 101 LYS CD . 17268 1 1017 . 1 1 101 101 LYS CE C 13 41.773 0.035 . 1 . . . . 101 LYS CE . 17268 1 1018 . 1 1 101 101 LYS CG C 13 25.216 0.072 . 1 . . . . 101 LYS CG . 17268 1 1019 . 1 1 101 101 LYS N N 15 119.256 0.029 . 1 . . . . 101 LYS N . 17268 1 1020 . 1 1 102 102 ALA H H 1 8.540 0.016 . 1 . . . . 102 ALA H . 17268 1 1021 . 1 1 102 102 ALA HA H 1 4.038 0.005 . 1 . . . . 102 ALA HA . 17268 1 1022 . 1 1 102 102 ALA HB1 H 1 1.433 0.007 . 1 . . . . 102 ALA QB . 17268 1 1023 . 1 1 102 102 ALA HB2 H 1 1.433 0.007 . 1 . . . . 102 ALA QB . 17268 1 1024 . 1 1 102 102 ALA HB3 H 1 1.433 0.007 . 1 . . . . 102 ALA QB . 17268 1 1025 . 1 1 102 102 ALA CA C 13 55.304 0.008 . 1 . . . . 102 ALA CA . 17268 1 1026 . 1 1 102 102 ALA CB C 13 17.622 0.043 . 1 . . . . 102 ALA CB . 17268 1 1027 . 1 1 102 102 ALA N N 15 118.724 0.082 . 1 . . . . 102 ALA N . 17268 1 1028 . 1 1 103 103 ALA H H 1 8.068 0.005 . 1 . . . . 103 ALA H . 17268 1 1029 . 1 1 103 103 ALA HA H 1 4.076 0.005 . 1 . . . . 103 ALA HA . 17268 1 1030 . 1 1 103 103 ALA HB1 H 1 1.476 0.007 . 1 . . . . 103 ALA QB . 17268 1 1031 . 1 1 103 103 ALA HB2 H 1 1.476 0.007 . 1 . . . . 103 ALA QB . 17268 1 1032 . 1 1 103 103 ALA HB3 H 1 1.476 0.007 . 1 . . . . 103 ALA QB . 17268 1 1033 . 1 1 103 103 ALA CA C 13 54.708 0.004 . 1 . . . . 103 ALA CA . 17268 1 1034 . 1 1 103 103 ALA CB C 13 18.638 0.018 . 1 . . . . 103 ALA CB . 17268 1 1035 . 1 1 103 103 ALA N N 15 120.683 0.014 . 1 . . . . 103 ALA N . 17268 1 1036 . 1 1 104 104 LEU H H 1 8.471 0.010 . 1 . . . . 104 LEU H . 17268 1 1037 . 1 1 104 104 LEU HA H 1 3.885 0.012 . 1 . . . . 104 LEU HA . 17268 1 1038 . 1 1 104 104 LEU HB2 H 1 1.638 0.006 . 2 . . . . 104 LEU HB2 . 17268 1 1039 . 1 1 104 104 LEU HB3 H 1 1.454 0.006 . 2 . . . . 104 LEU HB3 . 17268 1 1040 . 1 1 104 104 LEU HD11 H 1 0.720 0.014 . 2 . . . . 104 LEU QD1 . 17268 1 1041 . 1 1 104 104 LEU HD12 H 1 0.720 0.014 . 2 . . . . 104 LEU QD1 . 17268 1 1042 . 1 1 104 104 LEU HD13 H 1 0.720 0.014 . 2 . . . . 104 LEU QD1 . 17268 1 1043 . 1 1 104 104 LEU HD21 H 1 0.685 0.014 . 2 . . . . 104 LEU QD2 . 17268 1 1044 . 1 1 104 104 LEU HD22 H 1 0.685 0.014 . 2 . . . . 104 LEU QD2 . 17268 1 1045 . 1 1 104 104 LEU HD23 H 1 0.685 0.014 . 2 . . . . 104 LEU QD2 . 17268 1 1046 . 1 1 104 104 LEU HG H 1 1.506 0.003 . 1 . . . . 104 LEU HG . 17268 1 1047 . 1 1 104 104 LEU CA C 13 58.723 0.025 . 1 . . . . 104 LEU CA . 17268 1 1048 . 1 1 104 104 LEU CB C 13 41.801 0.018 . 1 . . . . 104 LEU CB . 17268 1 1049 . 1 1 104 104 LEU CD1 C 13 24.890 0.151 . 2 . . . . 104 LEU CD1 . 17268 1 1050 . 1 1 104 104 LEU CD2 C 13 25.145 0.061 . 2 . . . . 104 LEU CD2 . 17268 1 1051 . 1 1 104 104 LEU N N 15 119.827 0.024 . 1 . . . . 104 LEU N . 17268 1 1052 . 1 1 105 105 LEU H H 1 8.449 0.008 . 1 . . . . 105 LEU H . 17268 1 1053 . 1 1 105 105 LEU HA H 1 3.864 0.014 . 1 . . . . 105 LEU HA . 17268 1 1054 . 1 1 105 105 LEU HB2 H 1 1.409 0.009 . 2 . . . . 105 LEU HB2 . 17268 1 1055 . 1 1 105 105 LEU HB3 H 1 1.923 0.011 . 2 . . . . 105 LEU HB3 . 17268 1 1056 . 1 1 105 105 LEU HD11 H 1 0.802 0.012 . 2 . . . . 105 LEU QD1 . 17268 1 1057 . 1 1 105 105 LEU HD12 H 1 0.802 0.012 . 2 . . . . 105 LEU QD1 . 17268 1 1058 . 1 1 105 105 LEU HD13 H 1 0.802 0.012 . 2 . . . . 105 LEU QD1 . 17268 1 1059 . 1 1 105 105 LEU CB C 13 40.851 0.040 . 1 . . . . 105 LEU CB . 17268 1 1060 . 1 1 105 105 LEU CD1 C 13 22.676 0.015 . 2 . . . . 105 LEU CD1 . 17268 1 1061 . 1 1 105 105 LEU N N 15 117.208 0.041 . 1 . . . . 105 LEU N . 17268 1 1062 . 1 1 106 106 ARG H H 1 7.949 0.004 . 1 . . . . 106 ARG H . 17268 1 1063 . 1 1 106 106 ARG HA H 1 4.076 0.009 . 1 . . . . 106 ARG HA . 17268 1 1064 . 1 1 106 106 ARG HB2 H 1 1.948 0.003 . 2 . . . . 106 ARG QB . 17268 1 1065 . 1 1 106 106 ARG HB3 H 1 1.948 0.003 . 2 . . . . 106 ARG QB . 17268 1 1066 . 1 1 106 106 ARG HD2 H 1 3.233 0.005 . 2 . . . . 106 ARG QD . 17268 1 1067 . 1 1 106 106 ARG HD3 H 1 3.233 0.005 . 2 . . . . 106 ARG QD . 17268 1 1068 . 1 1 106 106 ARG HG2 H 1 1.576 0.000 . 2 . . . . 106 ARG HG2 . 17268 1 1069 . 1 1 106 106 ARG CD C 13 43.405 0.087 . 1 . . . . 106 ARG CD . 17268 1 1070 . 1 1 106 106 ARG CG C 13 27.330 0.000 . 1 . . . . 106 ARG CG . 17268 1 1071 . 1 1 106 106 ARG N N 15 119.191 0.141 . 1 . . . . 106 ARG N . 17268 1 1072 . 1 1 107 107 GLU H H 1 7.953 0.009 . 1 . . . . 107 GLU H . 17268 1 1073 . 1 1 107 107 GLU HA H 1 4.149 0.010 . 1 . . . . 107 GLU HA . 17268 1 1074 . 1 1 107 107 GLU HB2 H 1 2.157 0.015 . 2 . . . . 107 GLU HB2 . 17268 1 1075 . 1 1 107 107 GLU HB3 H 1 2.071 0.013 . 2 . . . . 107 GLU HB3 . 17268 1 1076 . 1 1 107 107 GLU HG2 H 1 2.303 0.016 . 2 . . . . 107 GLU HG2 . 17268 1 1077 . 1 1 107 107 GLU HG3 H 1 2.371 0.015 . 2 . . . . 107 GLU HG3 . 17268 1 1078 . 1 1 107 107 GLU CA C 13 59.373 0.000 . 1 . . . . 107 GLU CA . 17268 1 1079 . 1 1 107 107 GLU CB C 13 29.750 0.018 . 1 . . . . 107 GLU CB . 17268 1 1080 . 1 1 107 107 GLU CG C 13 36.062 0.038 . 1 . . . . 107 GLU CG . 17268 1 1081 . 1 1 107 107 GLU N N 15 119.173 0.157 . 1 . . . . 107 GLU N . 17268 1 1082 . 1 1 108 108 LEU H H 1 7.836 0.017 . 1 . . . . 108 LEU H . 17268 1 1083 . 1 1 108 108 LEU HA H 1 4.175 0.010 . 1 . . . . 108 LEU HA . 17268 1 1084 . 1 1 108 108 LEU HB2 H 1 1.373 0.011 . 2 . . . . 108 LEU HB2 . 17268 1 1085 . 1 1 108 108 LEU HB3 H 1 1.784 0.011 . 2 . . . . 108 LEU HB3 . 17268 1 1086 . 1 1 108 108 LEU HD11 H 1 0.728 0.014 . 2 . . . . 108 LEU QD1 . 17268 1 1087 . 1 1 108 108 LEU HD12 H 1 0.728 0.014 . 2 . . . . 108 LEU QD1 . 17268 1 1088 . 1 1 108 108 LEU HD13 H 1 0.728 0.014 . 2 . . . . 108 LEU QD1 . 17268 1 1089 . 1 1 108 108 LEU HD21 H 1 0.695 0.017 . 2 . . . . 108 LEU QD2 . 17268 1 1090 . 1 1 108 108 LEU HD22 H 1 0.695 0.017 . 2 . . . . 108 LEU QD2 . 17268 1 1091 . 1 1 108 108 LEU HD23 H 1 0.695 0.017 . 2 . . . . 108 LEU QD2 . 17268 1 1092 . 1 1 108 108 LEU CA C 13 55.488 0.023 . 1 . . . . 108 LEU CA . 17268 1 1093 . 1 1 108 108 LEU CB C 13 42.512 0.035 . 1 . . . . 108 LEU CB . 17268 1 1094 . 1 1 108 108 LEU CD1 C 13 23.117 0.208 . 2 . . . . 108 LEU CD1 . 17268 1 1095 . 1 1 108 108 LEU CD2 C 13 25.700 0.000 . 2 . . . . 108 LEU CD2 . 17268 1 1096 . 1 1 108 108 LEU N N 15 114.969 0.104 . 1 . . . . 108 LEU N . 17268 1 1097 . 1 1 109 109 SER H H 1 7.819 0.012 . 1 . . . . 109 SER H . 17268 1 1098 . 1 1 109 109 SER HA H 1 4.212 0.006 . 1 . . . . 109 SER HA . 17268 1 1099 . 1 1 109 109 SER HB2 H 1 4.004 0.009 . 2 . . . . 109 SER QB . 17268 1 1100 . 1 1 109 109 SER HB3 H 1 4.004 0.009 . 2 . . . . 109 SER QB . 17268 1 1101 . 1 1 109 109 SER CA C 13 61.489 0.011 . 1 . . . . 109 SER CA . 17268 1 1102 . 1 1 109 109 SER CB C 13 63.206 0.037 . 1 . . . . 109 SER CB . 17268 1 1103 . 1 1 109 109 SER N N 15 115.047 0.095 . 1 . . . . 109 SER N . 17268 1 1104 . 1 1 110 110 ASP H H 1 8.015 0.004 . 1 . . . . 110 ASP H . 17268 1 1105 . 1 1 110 110 ASP HA H 1 4.544 0.007 . 1 . . . . 110 ASP HA . 17268 1 1106 . 1 1 110 110 ASP HB2 H 1 2.735 0.007 . 2 . . . . 110 ASP QB . 17268 1 1107 . 1 1 110 110 ASP HB3 H 1 2.735 0.007 . 2 . . . . 110 ASP QB . 17268 1 1108 . 1 1 110 110 ASP CB C 13 40.401 0.057 . 1 . . . . 110 ASP CB . 17268 1 1109 . 1 1 110 110 ASP N N 15 118.459 0.061 . 1 . . . . 110 ASP N . 17268 1 1110 . 1 1 111 111 VAL H H 1 7.494 0.006 . 1 . . . . 111 VAL H . 17268 1 1111 . 1 1 111 111 VAL HA H 1 4.412 0.012 . 1 . . . . 111 VAL HA . 17268 1 1112 . 1 1 111 111 VAL HB H 1 2.115 0.012 . 1 . . . . 111 VAL HB . 17268 1 1113 . 1 1 111 111 VAL HG11 H 1 0.914 0.009 . 2 . . . . 111 VAL QG1 . 17268 1 1114 . 1 1 111 111 VAL HG12 H 1 0.914 0.009 . 2 . . . . 111 VAL QG1 . 17268 1 1115 . 1 1 111 111 VAL HG13 H 1 0.914 0.009 . 2 . . . . 111 VAL QG1 . 17268 1 1116 . 1 1 111 111 VAL HG21 H 1 0.943 0.013 . 2 . . . . 111 VAL QG2 . 17268 1 1117 . 1 1 111 111 VAL HG22 H 1 0.943 0.013 . 2 . . . . 111 VAL QG2 . 17268 1 1118 . 1 1 111 111 VAL HG23 H 1 0.943 0.013 . 2 . . . . 111 VAL QG2 . 17268 1 1119 . 1 1 111 111 VAL CA C 13 61.748 0.000 . 1 . . . . 111 VAL CA . 17268 1 1120 . 1 1 111 111 VAL CB C 13 33.622 0.032 . 1 . . . . 111 VAL CB . 17268 1 1121 . 1 1 111 111 VAL CG1 C 13 20.778 0.058 . 2 . . . . 111 VAL CG1 . 17268 1 1122 . 1 1 111 111 VAL CG2 C 13 22.216 0.027 . 2 . . . . 111 VAL CG2 . 17268 1 1123 . 1 1 111 111 VAL N N 15 112.374 0.047 . 1 . . . . 111 VAL N . 17268 1 1124 . 1 1 112 112 VAL H H 1 7.823 0.004 . 1 . . . . 112 VAL H . 17268 1 1125 . 1 1 112 112 VAL N N 15 121.223 0.025 . 1 . . . . 112 VAL N . 17268 1 1126 . 1 1 113 113 PRO HA H 1 4.535 0.013 . 1 . . . . 113 PRO HA . 17268 1 1127 . 1 1 113 113 PRO HB2 H 1 2.370 0.003 . 2 . . . . 113 PRO HB2 . 17268 1 1128 . 1 1 113 113 PRO HB3 H 1 1.914 0.001 . 2 . . . . 113 PRO HB3 . 17268 1 1129 . 1 1 113 113 PRO HG2 H 1 2.001 0.014 . 2 . . . . 113 PRO QG . 17268 1 1130 . 1 1 113 113 PRO HG3 H 1 2.001 0.014 . 2 . . . . 113 PRO QG . 17268 1 1131 . 1 1 113 113 PRO CB C 13 31.931 0.180 . 1 . . . . 113 PRO CB . 17268 1 1132 . 1 1 113 113 PRO CG C 13 27.263 0.058 . 1 . . . . 113 PRO CG . 17268 1 1133 . 1 1 114 114 ASN H H 1 8.757 0.003 . 1 . . . . 114 ASN H . 17268 1 1134 . 1 1 114 114 ASN HA H 1 4.575 0.007 . 1 . . . . 114 ASN HA . 17268 1 1135 . 1 1 114 114 ASN HB2 H 1 2.765 0.012 . 2 . . . . 114 ASN HB2 . 17268 1 1136 . 1 1 114 114 ASN HB3 H 1 2.870 0.006 . 2 . . . . 114 ASN HB3 . 17268 1 1137 . 1 1 114 114 ASN CB C 13 37.567 0.016 . 1 . . . . 114 ASN CB . 17268 1 1138 . 1 1 114 114 ASN N N 15 115.912 0.020 . 1 . . . . 114 ASN N . 17268 1 1139 . 1 1 115 115 LEU H H 1 8.295 0.005 . 1 . . . . 115 LEU H . 17268 1 1140 . 1 1 115 115 LEU HA H 1 4.211 0.005 . 1 . . . . 115 LEU HA . 17268 1 1141 . 1 1 115 115 LEU HB2 H 1 1.710 0.006 . 2 . . . . 115 LEU HB2 . 17268 1 1142 . 1 1 115 115 LEU CA C 13 56.021 0.009 . 1 . . . . 115 LEU CA . 17268 1 1143 . 1 1 115 115 LEU N N 15 120.018 0.016 . 1 . . . . 115 LEU N . 17268 1 1144 . 1 1 116 116 ASN H H 1 8.113 0.004 . 1 . . . . 116 ASN H . 17268 1 1145 . 1 1 116 116 ASN N N 15 116.465 0.009 . 1 . . . . 116 ASN N . 17268 1 stop_ save_