data_27566 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27566 _Entry.Title ; Backbone assignments of the N domain of bacterial tRNA-(N1G37) methyltransferase (TrmD) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-31 _Entry.Accession_date 2018-07-31 _Entry.Last_release_date 2018-08-01 _Entry.Original_release_date 2018-08-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yan Li . . . . 27566 2 'Hui Qi' Ng . . . . 27566 3 CongBao Kang . . . . 27566 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' . 27566 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27566 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 446 27566 '15N chemical shifts' 144 27566 '1H chemical shifts' 144 27566 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-04-11 2018-07-31 update BMRB 'update entry citation' 27566 1 . . 2018-11-15 2018-07-31 original author 'original release' 27566 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27566 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30298375 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignment for the N-terminal region of bacterial tRNA-(N'1G37) methyltransferase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 49 _Citation.Page_last 53 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yan Li Y. . . . 27566 1 2 Wenhe Zhong W. . . . 27566 1 3 'Ann Zhufang' Koay A. Z. . . 27566 1 4 'Hui Qi' Ng H. Q. . . 27566 1 5 Xiaoying Koh-Stenta X. . . . 27566 1 6 Qianhui Nah Q. . . . 27566 1 7 'Siau Hoi' Lim S. H. . . 27566 1 8 Andreas Larsson A. . . . 27566 1 9 Julien Lescar J. . . . 27566 1 10 Jeffrey Hill J. . . . 27566 1 11 Peter Dedon P. C. . . 27566 1 12 CongBao Kang C. . . . 27566 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27566 _Assembly.ID 1 _Assembly.Name 'N domain of bacterial tRNA-(N1G37) methyltransferase (TrmD)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'N domain of bacterial tRNA-(N1G37) methyltransferase (TrmD)' 1 $N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) A . yes native no no . . . 27566 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) _Entity.Sf_category entity _Entity.Sf_framecode N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) _Entity.Entry_ID 27566 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDKRLWVGVVSIFPEMFRAI SDYGITSRAVKQGLLTLTCW NPRVYTEDRHQTVDDRPFGG GPGMVMKIKPLEGALADARQ AAGGRKAKVIYLSPQGRQLT QAGVRELAEEEALILIAGRY EGIDERFIEEHVDEEWSIGD YVLSGGELPAMVLVDAVTRL LPGALGHHHHHH ; _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 172 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 27566 1 2 . ASP . 27566 1 3 . LYS . 27566 1 4 . ARG . 27566 1 5 . LEU . 27566 1 6 . TRP . 27566 1 7 . VAL . 27566 1 8 . GLY . 27566 1 9 . VAL . 27566 1 10 . VAL . 27566 1 11 . SER . 27566 1 12 . ILE . 27566 1 13 . PHE . 27566 1 14 . PRO . 27566 1 15 . GLU . 27566 1 16 . MET . 27566 1 17 . PHE . 27566 1 18 . ARG . 27566 1 19 . ALA . 27566 1 20 . ILE . 27566 1 21 . SER . 27566 1 22 . ASP . 27566 1 23 . TYR . 27566 1 24 . GLY . 27566 1 25 . ILE . 27566 1 26 . THR . 27566 1 27 . SER . 27566 1 28 . ARG . 27566 1 29 . ALA . 27566 1 30 . VAL . 27566 1 31 . LYS . 27566 1 32 . GLN . 27566 1 33 . GLY . 27566 1 34 . LEU . 27566 1 35 . LEU . 27566 1 36 . THR . 27566 1 37 . LEU . 27566 1 38 . THR . 27566 1 39 . CYS . 27566 1 40 . TRP . 27566 1 41 . ASN . 27566 1 42 . PRO . 27566 1 43 . ARG . 27566 1 44 . VAL . 27566 1 45 . TYR . 27566 1 46 . THR . 27566 1 47 . GLU . 27566 1 48 . ASP . 27566 1 49 . ARG . 27566 1 50 . HIS . 27566 1 51 . GLN . 27566 1 52 . THR . 27566 1 53 . VAL . 27566 1 54 . ASP . 27566 1 55 . ASP . 27566 1 56 . ARG . 27566 1 57 . PRO . 27566 1 58 . PHE . 27566 1 59 . GLY . 27566 1 60 . GLY . 27566 1 61 . GLY . 27566 1 62 . PRO . 27566 1 63 . GLY . 27566 1 64 . MET . 27566 1 65 . VAL . 27566 1 66 . MET . 27566 1 67 . LYS . 27566 1 68 . ILE . 27566 1 69 . LYS . 27566 1 70 . PRO . 27566 1 71 . LEU . 27566 1 72 . GLU . 27566 1 73 . GLY . 27566 1 74 . ALA . 27566 1 75 . LEU . 27566 1 76 . ALA . 27566 1 77 . ASP . 27566 1 78 . ALA . 27566 1 79 . ARG . 27566 1 80 . GLN . 27566 1 81 . ALA . 27566 1 82 . ALA . 27566 1 83 . GLY . 27566 1 84 . GLY . 27566 1 85 . ARG . 27566 1 86 . LYS . 27566 1 87 . ALA . 27566 1 88 . LYS . 27566 1 89 . VAL . 27566 1 90 . ILE . 27566 1 91 . TYR . 27566 1 92 . LEU . 27566 1 93 . SER . 27566 1 94 . PRO . 27566 1 95 . GLN . 27566 1 96 . GLY . 27566 1 97 . ARG . 27566 1 98 . GLN . 27566 1 99 . LEU . 27566 1 100 . THR . 27566 1 101 . GLN . 27566 1 102 . ALA . 27566 1 103 . GLY . 27566 1 104 . VAL . 27566 1 105 . ARG . 27566 1 106 . GLU . 27566 1 107 . LEU . 27566 1 108 . ALA . 27566 1 109 . GLU . 27566 1 110 . GLU . 27566 1 111 . GLU . 27566 1 112 . ALA . 27566 1 113 . LEU . 27566 1 114 . ILE . 27566 1 115 . LEU . 27566 1 116 . ILE . 27566 1 117 . ALA . 27566 1 118 . GLY . 27566 1 119 . ARG . 27566 1 120 . TYR . 27566 1 121 . GLU . 27566 1 122 . GLY . 27566 1 123 . ILE . 27566 1 124 . ASP . 27566 1 125 . GLU . 27566 1 126 . ARG . 27566 1 127 . PHE . 27566 1 128 . ILE . 27566 1 129 . GLU . 27566 1 130 . GLU . 27566 1 131 . HIS . 27566 1 132 . VAL . 27566 1 133 . ASP . 27566 1 134 . GLU . 27566 1 135 . GLU . 27566 1 136 . TRP . 27566 1 137 . SER . 27566 1 138 . ILE . 27566 1 139 . GLY . 27566 1 140 . ASP . 27566 1 141 . TYR . 27566 1 142 . VAL . 27566 1 143 . LEU . 27566 1 144 . SER . 27566 1 145 . GLY . 27566 1 146 . GLY . 27566 1 147 . GLU . 27566 1 148 . LEU . 27566 1 149 . PRO . 27566 1 150 . ALA . 27566 1 151 . MET . 27566 1 152 . VAL . 27566 1 153 . LEU . 27566 1 154 . VAL . 27566 1 155 . ASP . 27566 1 156 . ALA . 27566 1 157 . VAL . 27566 1 158 . THR . 27566 1 159 . ARG . 27566 1 160 . LEU . 27566 1 161 . LEU . 27566 1 162 . PRO . 27566 1 163 . GLY . 27566 1 164 . ALA . 27566 1 165 . LEU . 27566 1 166 . GLY . 27566 1 167 . HIS . 27566 1 168 . HIS . 27566 1 169 . HIS . 27566 1 170 . HIS . 27566 1 171 . HIS . 27566 1 172 . HIS . 27566 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 27566 1 . ASP 2 2 27566 1 . LYS 3 3 27566 1 . ARG 4 4 27566 1 . LEU 5 5 27566 1 . TRP 6 6 27566 1 . VAL 7 7 27566 1 . GLY 8 8 27566 1 . VAL 9 9 27566 1 . VAL 10 10 27566 1 . SER 11 11 27566 1 . ILE 12 12 27566 1 . PHE 13 13 27566 1 . PRO 14 14 27566 1 . GLU 15 15 27566 1 . MET 16 16 27566 1 . PHE 17 17 27566 1 . ARG 18 18 27566 1 . ALA 19 19 27566 1 . ILE 20 20 27566 1 . SER 21 21 27566 1 . ASP 22 22 27566 1 . TYR 23 23 27566 1 . GLY 24 24 27566 1 . ILE 25 25 27566 1 . THR 26 26 27566 1 . SER 27 27 27566 1 . ARG 28 28 27566 1 . ALA 29 29 27566 1 . VAL 30 30 27566 1 . LYS 31 31 27566 1 . GLN 32 32 27566 1 . GLY 33 33 27566 1 . LEU 34 34 27566 1 . LEU 35 35 27566 1 . THR 36 36 27566 1 . LEU 37 37 27566 1 . THR 38 38 27566 1 . CYS 39 39 27566 1 . TRP 40 40 27566 1 . ASN 41 41 27566 1 . PRO 42 42 27566 1 . ARG 43 43 27566 1 . VAL 44 44 27566 1 . TYR 45 45 27566 1 . THR 46 46 27566 1 . GLU 47 47 27566 1 . ASP 48 48 27566 1 . ARG 49 49 27566 1 . HIS 50 50 27566 1 . GLN 51 51 27566 1 . THR 52 52 27566 1 . VAL 53 53 27566 1 . ASP 54 54 27566 1 . ASP 55 55 27566 1 . ARG 56 56 27566 1 . PRO 57 57 27566 1 . PHE 58 58 27566 1 . GLY 59 59 27566 1 . GLY 60 60 27566 1 . GLY 61 61 27566 1 . PRO 62 62 27566 1 . GLY 63 63 27566 1 . MET 64 64 27566 1 . VAL 65 65 27566 1 . MET 66 66 27566 1 . LYS 67 67 27566 1 . ILE 68 68 27566 1 . LYS 69 69 27566 1 . PRO 70 70 27566 1 . LEU 71 71 27566 1 . GLU 72 72 27566 1 . GLY 73 73 27566 1 . ALA 74 74 27566 1 . LEU 75 75 27566 1 . ALA 76 76 27566 1 . ASP 77 77 27566 1 . ALA 78 78 27566 1 . ARG 79 79 27566 1 . GLN 80 80 27566 1 . ALA 81 81 27566 1 . ALA 82 82 27566 1 . GLY 83 83 27566 1 . GLY 84 84 27566 1 . ARG 85 85 27566 1 . LYS 86 86 27566 1 . ALA 87 87 27566 1 . LYS 88 88 27566 1 . VAL 89 89 27566 1 . ILE 90 90 27566 1 . TYR 91 91 27566 1 . LEU 92 92 27566 1 . SER 93 93 27566 1 . PRO 94 94 27566 1 . GLN 95 95 27566 1 . GLY 96 96 27566 1 . ARG 97 97 27566 1 . GLN 98 98 27566 1 . LEU 99 99 27566 1 . THR 100 100 27566 1 . GLN 101 101 27566 1 . ALA 102 102 27566 1 . GLY 103 103 27566 1 . VAL 104 104 27566 1 . ARG 105 105 27566 1 . GLU 106 106 27566 1 . LEU 107 107 27566 1 . ALA 108 108 27566 1 . GLU 109 109 27566 1 . GLU 110 110 27566 1 . GLU 111 111 27566 1 . ALA 112 112 27566 1 . LEU 113 113 27566 1 . ILE 114 114 27566 1 . LEU 115 115 27566 1 . ILE 116 116 27566 1 . ALA 117 117 27566 1 . GLY 118 118 27566 1 . ARG 119 119 27566 1 . TYR 120 120 27566 1 . GLU 121 121 27566 1 . GLY 122 122 27566 1 . ILE 123 123 27566 1 . ASP 124 124 27566 1 . GLU 125 125 27566 1 . ARG 126 126 27566 1 . PHE 127 127 27566 1 . ILE 128 128 27566 1 . GLU 129 129 27566 1 . GLU 130 130 27566 1 . HIS 131 131 27566 1 . VAL 132 132 27566 1 . ASP 133 133 27566 1 . GLU 134 134 27566 1 . GLU 135 135 27566 1 . TRP 136 136 27566 1 . SER 137 137 27566 1 . ILE 138 138 27566 1 . GLY 139 139 27566 1 . ASP 140 140 27566 1 . TYR 141 141 27566 1 . VAL 142 142 27566 1 . LEU 143 143 27566 1 . SER 144 144 27566 1 . GLY 145 145 27566 1 . GLY 146 146 27566 1 . GLU 147 147 27566 1 . LEU 148 148 27566 1 . PRO 149 149 27566 1 . ALA 150 150 27566 1 . MET 151 151 27566 1 . VAL 152 152 27566 1 . LEU 153 153 27566 1 . VAL 154 154 27566 1 . ASP 155 155 27566 1 . ALA 156 156 27566 1 . VAL 157 157 27566 1 . THR 158 158 27566 1 . ARG 159 159 27566 1 . LEU 160 160 27566 1 . LEU 161 161 27566 1 . PRO 162 162 27566 1 . GLY 163 163 27566 1 . ALA 164 164 27566 1 . LEU 165 165 27566 1 . GLY 166 166 27566 1 . HIS 167 167 27566 1 . HIS 168 168 27566 1 . HIS 169 169 27566 1 . HIS 170 170 27566 1 . HIS 171 171 27566 1 . HIS 172 172 27566 1 stop_ save_ save_entity_NIL _Entity.Sf_category entity _Entity.Sf_framecode entity_NIL _Entity.Entry_ID 27566 _Entity.ID 2 _Entity.BMRB_code NIL _Entity.Name Nilotinib _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NIL _Entity.Nonpolymer_comp_label $chem_comp_NIL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 529.516 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Nilotinib BMRB 27566 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID Nilotinib BMRB 27566 2 NIL 'Three letter code' 27566 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 NIL $chem_comp_NIL 27566 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27566 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) . 9606 organism . 'Pseudomonas aeruginosa' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27566 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 27566 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET29b . . . 27566 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NIL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NIL _Chem_comp.Entry_ID 27566 _Chem_comp.ID NIL _Chem_comp.Provenance PDB _Chem_comp.Name Nilotinib _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NIL _Chem_comp.PDB_code NIL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NIL _Chem_comp.Number_atoms_all 61 _Chem_comp.Number_atoms_nh 39 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H22 F3 N7 O' _Chem_comp.Formula_weight 529.516 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3CS9 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F SMILES 'OpenEye OEToolkits' 1.5.0 27566 NIL Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27566 NIL Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F SMILES CACTVS 3.341 27566 NIL Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F SMILES_CANONICAL CACTVS 3.341 27566 NIL FC(F)(F)c1cc(cc(c1)n2cc(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn4)c5)C SMILES ACDLabs 10.04 27566 NIL HHZIURLSWUIHRB-UHFFFAOYSA-N InChIKey InChI 1.03 27566 NIL ; InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) ; InChI InChI 1.03 27566 NIL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide 'SYSTEMATIC NAME' ACDLabs 10.04 27566 NIL 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27566 NIL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . 27.437 . 2.895 . 51.243 . 0.831 0.031 -0.339 1 . 27566 NIL C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 27.116 . 2.668 . 52.384 . 0.987 1.217 -0.557 2 . 27566 NIL N14 N14 N14 N14 . N . . N 0 . . . 1 no no . . . . 26.013 . 3.098 . 53.015 . 2.227 1.743 -0.566 3 . 27566 NIL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 25.114 . 4.042 . 52.535 . 3.329 0.944 -0.242 4 . 27566 NIL C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 24.318 . 4.806 . 53.424 . 3.348 -0.394 -0.609 5 . 27566 NIL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 23.418 . 5.765 . 52.951 . 4.442 -1.183 -0.285 6 . 27566 NIL N51 N51 N51 N51 . N . . N 0 . . . 1 yes no . . . . 22.656 . 6.556 . 53.824 . 4.466 -2.535 -0.656 7 . 27566 NIL C56 C56 C56 C56 . C . . N 0 . . . 1 yes no . . . . 22.314 . 6.313 . 55.153 . 3.487 -3.211 -1.336 8 . 27566 NIL C55 C55 C55 C55 . C . . N 0 . . . 1 yes no . . . . 21.497 . 7.306 . 55.567 . 3.916 -4.479 -1.480 9 . 27566 NIL C58 C58 C58 C58 . C . . N 0 . . . 1 no no . . . . 20.880 . 7.493 . 56.932 . 3.169 -5.592 -2.168 10 . 27566 NIL N54 N54 N54 N54 . N . . N 0 . . . 1 yes no . . . . 21.346 . 8.174 . 54.542 . 5.124 -4.580 -0.906 11 . 27566 NIL C52 C52 C52 C52 . C . . N 0 . . . 1 yes no . . . . 22.011 . 7.689 . 53.522 . 5.467 -3.421 -0.413 12 . 27566 NIL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 23.242 . 5.922 . 51.580 . 5.514 -0.632 0.405 13 . 27566 NIL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 24.886 . 4.176 . 51.148 . 4.407 1.491 0.444 14 . 27566 NIL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 23.985 . 5.169 . 50.668 . 5.492 0.701 0.770 15 . 27566 NIL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 23.808 . 5.330 . 49.193 . 6.656 1.294 1.520 16 . 27566 NIL F4 F4 F4 F4 . F . . N 0 . . . 1 no no . . . . 23.725 . 4.177 . 48.500 . 7.588 1.801 0.607 17 . 27566 NIL F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 22.644 . 5.904 . 48.912 . 6.201 2.329 2.345 18 . 27566 NIL F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 24.849 . 5.967 . 48.618 . 7.261 0.305 2.302 19 . 27566 NIL C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 27.868 . 1.587 . 53.051 . -0.184 2.080 -0.818 20 . 27566 NIL C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 27.514 . 1.002 . 54.276 . -0.009 3.442 -1.068 21 . 27566 NIL C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . 28.205 . -0.100 . 54.782 . -1.104 4.246 -1.311 22 . 27566 NIL C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . 29.214 . -0.711 . 54.055 . -2.377 3.707 -1.308 23 . 27566 NIL C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 29.954 . -1.917 . 54.616 . -3.567 4.592 -1.573 24 . 27566 NIL C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 29.501 . -0.198 . 52.791 . -2.563 2.352 -1.060 25 . 27566 NIL C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . 28.813 . 0.924 . 52.312 . -1.469 1.535 -0.820 26 . 27566 NIL N31 N31 N31 N31 . N . . N 0 . . . 1 no no . . . . 30.620 . -0.693 . 52.109 . -3.853 1.812 -1.058 27 . 27566 NIL C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . 31.845 . -0.034 . 52.230 . -4.171 0.781 -0.189 28 . 27566 NIL N40 N40 N40 N40 . N . . N 0 . . . 1 yes no . . . . 32.157 . 1.011 . 52.986 . -3.221 0.269 0.580 29 . 27566 NIL C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 33.414 . 1.482 . 52.879 . -3.484 -0.717 1.423 30 . 27566 NIL C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . 34.307 . 0.971 . 52.017 . -4.772 -1.216 1.500 31 . 27566 NIL C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 33.936 . -0.081 . 51.256 . -5.753 -0.655 0.677 32 . 27566 NIL N34 N34 N34 N34 . N . . N 0 . . . 1 yes no . . . . 32.708 . -0.604 . 51.350 . -5.417 0.337 -0.143 33 . 27566 NIL C41 C41 C41 C41 . C . . N 0 . . . 1 yes no . . . . 34.853 . -0.762 . 50.305 . -7.149 -1.155 0.721 34 . 27566 NIL C49 C49 C49 C49 . C . . N 0 . . . 1 yes no . . . . 36.184 . -0.346 . 50.141 . -8.130 -0.595 -0.101 35 . 27566 NIL C47 C47 C47 C47 . C . . N 0 . . . 1 yes no . . . . 36.988 . -1.004 . 49.219 . -9.418 -1.097 -0.022 36 . 27566 NIL C45 C45 C45 C45 . C . . N 0 . . . 1 yes no . . . . 36.444 . -2.075 . 48.511 . -9.690 -2.127 0.861 37 . 27566 NIL N44 N44 N44 N44 . N . . N 0 . . . 1 yes no . . . . 35.168 . -2.477 . 48.629 . -8.742 -2.635 1.625 38 . 27566 NIL C42 C42 C42 C42 . C . . N 0 . . . 1 yes no . . . . 34.400 . -1.844 . 49.525 . -7.502 -2.195 1.580 39 . 27566 NIL HN14 HN14 HN14 HN14 . H . . N 0 . . . 0 no no . . . . 25.820 . 2.703 . 53.913 . 2.357 2.676 -0.797 40 . 27566 NIL H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 24.409 . 4.644 . 54.488 . 2.514 -0.820 -1.146 41 . 27566 NIL H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . 22.645 . 5.475 . 55.749 . 2.550 -2.805 -1.688 42 . 27566 NIL H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . 21.675 . 7.538 . 57.691 . 3.434 -5.608 -3.226 43 . 27566 NIL H58A H58A H58A H58A . H . . N 0 . . . 0 no no . . . . 20.303 . 8.430 . 56.948 . 3.437 -6.545 -1.712 44 . 27566 NIL H58B H58B H58B H58B . H . . N 0 . . . 0 no no . . . . 20.212 . 6.647 . 57.151 . 2.097 -5.428 -2.065 45 . 27566 NIL H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 22.036 . 8.152 . 52.547 . 6.390 -3.204 0.103 46 . 27566 NIL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 22.520 . 6.637 . 51.215 . 6.366 -1.246 0.657 47 . 27566 NIL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 25.395 . 3.526 . 50.452 . 4.394 2.533 0.726 48 . 27566 NIL H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 26.689 . 1.413 . 54.839 . 0.984 3.867 -1.071 49 . 27566 NIL H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 27.948 . -0.484 . 55.758 . -0.966 5.299 -1.504 50 . 27566 NIL H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 30.133 . -2.645 . 53.811 . -3.775 4.611 -2.643 51 . 27566 NIL H27A H27A H27A H27A . H . . N 0 . . . 0 no no . . . . 30.917 . -1.593 . 55.037 . -4.436 4.203 -1.041 52 . 27566 NIL H27B H27B H27B H27B . H . . N 0 . . . 0 no no . . . . 29.347 . -2.385 . 55.405 . -3.353 5.603 -1.227 53 . 27566 NIL H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 29.037 . 1.282 . 51.318 . -1.611 0.481 -0.632 54 . 27566 NIL HN31 HN31 HN31 HN31 . H . . N 0 . . . 0 no no . . . . 30.542 . -1.512 . 51.540 . -4.525 2.159 -1.665 55 . 27566 NIL H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 33.716 . 2.304 . 53.512 . -2.702 -1.127 2.045 56 . 27566 NIL H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 35.298 . 1.391 . 51.934 . -5.014 -2.020 2.179 57 . 27566 NIL H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . 36.577 . 0.474 . 50.724 . -7.890 0.209 -0.781 58 . 27566 NIL H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . 38.009 . -0.694 . 49.055 . -10.202 -0.689 -0.642 59 . 27566 NIL H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . 37.086 . -2.612 . 47.828 . -10.693 -2.520 0.925 60 . 27566 NIL H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 33.382 . -2.180 . 49.656 . -6.753 -2.640 2.218 61 . 27566 NIL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O17 C16 no N 1 . 27566 NIL 2 . SING C16 N14 no N 2 . 27566 NIL 3 . SING C16 C18 no N 3 . 27566 NIL 4 . SING N14 C11 no N 4 . 27566 NIL 5 . DOUB C11 C9 yes N 5 . 27566 NIL 6 . SING C11 C12 yes N 6 . 27566 NIL 7 . SING C9 C8 yes N 7 . 27566 NIL 8 . SING C8 N51 yes N 8 . 27566 NIL 9 . DOUB C8 C6 yes N 9 . 27566 NIL 10 . SING N51 C56 yes N 10 . 27566 NIL 11 . SING N51 C52 yes N 11 . 27566 NIL 12 . DOUB C56 C55 yes N 12 . 27566 NIL 13 . SING C55 C58 no N 13 . 27566 NIL 14 . SING C55 N54 yes N 14 . 27566 NIL 15 . DOUB N54 C52 yes N 15 . 27566 NIL 16 . SING C6 C5 yes N 16 . 27566 NIL 17 . DOUB C12 C5 yes N 17 . 27566 NIL 18 . SING C5 C2 no N 18 . 27566 NIL 19 . SING C2 F4 no N 19 . 27566 NIL 20 . SING C2 F3 no N 20 . 27566 NIL 21 . SING C2 F1 no N 21 . 27566 NIL 22 . DOUB C18 C25 yes N 22 . 27566 NIL 23 . SING C18 C19 yes N 23 . 27566 NIL 24 . SING C25 C23 yes N 24 . 27566 NIL 25 . DOUB C23 C22 yes N 25 . 27566 NIL 26 . SING C22 C27 no N 26 . 27566 NIL 27 . SING C22 C21 yes N 27 . 27566 NIL 28 . DOUB C21 C19 yes N 28 . 27566 NIL 29 . SING C21 N31 no N 29 . 27566 NIL 30 . SING N31 C33 no N 30 . 27566 NIL 31 . DOUB C33 N40 yes N 31 . 27566 NIL 32 . SING C33 N34 yes N 32 . 27566 NIL 33 . SING N40 C38 yes N 33 . 27566 NIL 34 . DOUB C38 C36 yes N 34 . 27566 NIL 35 . SING C36 C35 yes N 35 . 27566 NIL 36 . DOUB C35 N34 yes N 36 . 27566 NIL 37 . SING C35 C41 yes N 37 . 27566 NIL 38 . DOUB C41 C49 yes N 38 . 27566 NIL 39 . SING C41 C42 yes N 39 . 27566 NIL 40 . SING C49 C47 yes N 40 . 27566 NIL 41 . DOUB C47 C45 yes N 41 . 27566 NIL 42 . SING C45 N44 yes N 42 . 27566 NIL 43 . DOUB N44 C42 yes N 43 . 27566 NIL 44 . SING N14 HN14 no N 44 . 27566 NIL 45 . SING C9 H9 no N 45 . 27566 NIL 46 . SING C56 H56 no N 46 . 27566 NIL 47 . SING C58 H58 no N 47 . 27566 NIL 48 . SING C58 H58A no N 48 . 27566 NIL 49 . SING C58 H58B no N 49 . 27566 NIL 50 . SING C52 H52 no N 50 . 27566 NIL 51 . SING C6 H6 no N 51 . 27566 NIL 52 . SING C12 H12 no N 52 . 27566 NIL 53 . SING C25 H25 no N 53 . 27566 NIL 54 . SING C23 H23 no N 54 . 27566 NIL 55 . SING C27 H27 no N 55 . 27566 NIL 56 . SING C27 H27A no N 56 . 27566 NIL 57 . SING C27 H27B no N 57 . 27566 NIL 58 . SING C19 H19 no N 58 . 27566 NIL 59 . SING N31 HN31 no N 59 . 27566 NIL 60 . SING C38 H38 no N 60 . 27566 NIL 61 . SING C36 H36 no N 61 . 27566 NIL 62 . SING C49 H49 no N 62 . 27566 NIL 63 . SING C47 H47 no N 63 . 27566 NIL 64 . SING C45 H45 no N 64 . 27566 NIL 65 . SING C42 H42 no N 65 . 27566 NIL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27566 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, pH 6.5, 150 mM NaCl, 1 mM DTT.' _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 'N domain of bacterial tRNA-(N1G37) methyltransferase (TrmD)' '[U-13C; U-15N; U-2H]' . . 1 $N_domain_of_bacterial_tRNA-(N1G37)_methyltransferase_(TrmD) . . 0.5 . . mM . . . . 27566 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27566 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27566 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27566 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 27566 _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' 170 . mM 27566 1 pH 6.5 . pH 27566 1 pressure 1 . atm 27566 1 temperature 298 . K 27566 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27566 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27566 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27566 1 'Johnson, One Moon Scientific' . . 27566 1 'Keller and Wuthrich' . . 27566 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27566 1 processing 27566 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27566 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27566 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27566 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27566 1 2 spectrometer_2 Bruker Avance . 600 . . . 27566 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 27566 _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 . . . . . . . . . . . . . . . . 27566 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27566 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 27566 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . 27566 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 1.000000000 . . . . . 27566 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . 27566 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 27566 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.1 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27566 1 2 '3D HNCACB' . . . 27566 1 4 '3D HNCA' . . . 27566 1 6 '3D HNCO' . . . 27566 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 27566 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP C C 13 175.317 0.3 . 1 . . . . . 2 ASP C . 27566 1 2 . 1 1 2 2 ASP CA C 13 54.196 0.3 . 1 . . . . . 2 ASP CA . 27566 1 3 . 1 1 2 2 ASP CB C 13 40.994 0.3 . 1 . . . . . 2 ASP CB . 27566 1 4 . 1 1 3 3 LYS H H 1 8.184 0.020 . 1 . . . . . 3 LYS H . 27566 1 5 . 1 1 3 3 LYS C C 13 174.632 0.3 . 1 . . . . . 3 LYS C . 27566 1 6 . 1 1 3 3 LYS CA C 13 56.075 0.3 . 1 . . . . . 3 LYS CA . 27566 1 7 . 1 1 3 3 LYS CB C 13 32.478 0.3 . 1 . . . . . 3 LYS CB . 27566 1 8 . 1 1 3 3 LYS N N 15 123.331 0.3 . 1 . . . . . 3 LYS N . 27566 1 9 . 1 1 4 4 ARG H H 1 8.186 0.020 . 1 . . . . . 4 ARG H . 27566 1 10 . 1 1 4 4 ARG C C 13 175.199 0.3 . 1 . . . . . 4 ARG C . 27566 1 11 . 1 1 4 4 ARG CA C 13 54.291 0.3 . 1 . . . . . 4 ARG CA . 27566 1 12 . 1 1 4 4 ARG CB C 13 32.585 0.3 . 1 . . . . . 4 ARG CB . 27566 1 13 . 1 1 4 4 ARG N N 15 122.963 0.3 . 1 . . . . . 4 ARG N . 27566 1 14 . 1 1 5 5 LEU H H 1 8.660 0.020 . 1 . . . . . 5 LEU H . 27566 1 15 . 1 1 5 5 LEU C C 13 173.971 0.3 . 1 . . . . . 5 LEU C . 27566 1 16 . 1 1 5 5 LEU CA C 13 54.291 0.3 . 1 . . . . . 5 LEU CA . 27566 1 17 . 1 1 5 5 LEU CB C 13 45.123 0.3 . 1 . . . . . 5 LEU CB . 27566 1 18 . 1 1 5 5 LEU N N 15 122.978 0.3 . 1 . . . . . 5 LEU N . 27566 1 19 . 1 1 6 6 TRP H H 1 8.139 0.020 . 1 . . . . . 6 TRP H . 27566 1 20 . 1 1 6 6 TRP C C 13 174.774 0.3 . 1 . . . . . 6 TRP C . 27566 1 21 . 1 1 6 6 TRP CA C 13 57.371 0.3 . 1 . . . . . 6 TRP CA . 27566 1 22 . 1 1 6 6 TRP CB C 13 32.478 0.3 . 1 . . . . . 6 TRP CB . 27566 1 23 . 1 1 6 6 TRP N N 15 130.992 0.3 . 1 . . . . . 6 TRP N . 27566 1 24 . 1 1 7 7 VAL H H 1 8.791 0.020 . 1 . . . . . 7 VAL H . 27566 1 25 . 1 1 7 7 VAL C C 13 173.971 0.3 . 1 . . . . . 7 VAL C . 27566 1 26 . 1 1 7 7 VAL CA C 13 60.245 0.3 . 1 . . . . . 7 VAL CA . 27566 1 27 . 1 1 7 7 VAL CB C 13 33.950 0.3 . 1 . . . . . 7 VAL CB . 27566 1 28 . 1 1 7 7 VAL N N 15 127.223 0.3 . 1 . . . . . 7 VAL N . 27566 1 29 . 1 1 8 8 GLY H H 1 9.061 0.020 . 1 . . . . . 8 GLY H . 27566 1 30 . 1 1 8 8 GLY C C 13 172.082 0.3 . 1 . . . . . 8 GLY C . 27566 1 31 . 1 1 8 8 GLY CA C 13 43.570 0.3 . 1 . . . . . 8 GLY CA . 27566 1 32 . 1 1 8 8 GLY N N 15 117.783 0.3 . 1 . . . . . 8 GLY N . 27566 1 33 . 1 1 9 9 VAL H H 1 9.178 0.020 . 1 . . . . . 9 VAL H . 27566 1 34 . 1 1 9 9 VAL C C 13 174.611 0.3 . 1 . . . . . 9 VAL C . 27566 1 35 . 1 1 9 9 VAL CA C 13 60.089 0.3 . 1 . . . . . 9 VAL CA . 27566 1 36 . 1 1 9 9 VAL CB C 13 33.094 0.3 . 1 . . . . . 9 VAL CB . 27566 1 37 . 1 1 9 9 VAL N N 15 124.243 0.3 . 1 . . . . . 9 VAL N . 27566 1 38 . 1 1 10 10 VAL H H 1 9.222 0.020 . 1 . . . . . 10 VAL H . 27566 1 39 . 1 1 10 10 VAL C C 13 176.545 0.3 . 1 . . . . . 10 VAL C . 27566 1 40 . 1 1 10 10 VAL CA C 13 60.563 0.3 . 1 . . . . . 10 VAL CA . 27566 1 41 . 1 1 10 10 VAL CB C 13 31.176 0.3 . 1 . . . . . 10 VAL CB . 27566 1 42 . 1 1 10 10 VAL N N 15 129.181 0.3 . 1 . . . . . 10 VAL N . 27566 1 43 . 1 1 11 11 SER H H 1 8.117 0.020 . 1 . . . . . 11 SER H . 27566 1 44 . 1 1 11 11 SER C C 13 173.912 0.3 . 1 . . . . . 11 SER C . 27566 1 45 . 1 1 11 11 SER CA C 13 56.547 0.3 . 1 . . . . . 11 SER CA . 27566 1 46 . 1 1 11 11 SER CB C 13 65.798 0.3 . 1 . . . . . 11 SER CB . 27566 1 47 . 1 1 11 11 SER N N 15 120.564 0.3 . 1 . . . . . 11 SER N . 27566 1 48 . 1 1 12 12 ILE H H 1 7.940 0.020 . 1 . . . . . 12 ILE H . 27566 1 49 . 1 1 12 12 ILE C C 13 174.986 0.3 . 1 . . . . . 12 ILE C . 27566 1 50 . 1 1 12 12 ILE CA C 13 61.204 0.3 . 1 . . . . . 12 ILE CA . 27566 1 51 . 1 1 12 12 ILE CB C 13 36.834 0.3 . 1 . . . . . 12 ILE CB . 27566 1 52 . 1 1 12 12 ILE N N 15 118.822 0.3 . 1 . . . . . 12 ILE N . 27566 1 53 . 1 1 13 13 PHE H H 1 8.851 0.020 . 1 . . . . . 13 PHE H . 27566 1 54 . 1 1 13 13 PHE C C 13 173.759 0.3 . 1 . . . . . 13 PHE C . 27566 1 55 . 1 1 13 13 PHE CA C 13 53.909 0.3 . 1 . . . . . 13 PHE CA . 27566 1 56 . 1 1 13 13 PHE CB C 13 39.792 0.3 . 1 . . . . . 13 PHE CB . 27566 1 57 . 1 1 13 13 PHE N N 15 121.116 0.3 . 1 . . . . . 13 PHE N . 27566 1 58 . 1 1 14 14 PRO C C 13 179.709 0.3 . 1 . . . . . 14 PRO C . 27566 1 59 . 1 1 14 14 PRO CA C 13 65.244 0.3 . 1 . . . . . 14 PRO CA . 27566 1 60 . 1 1 14 14 PRO CB C 13 31.017 0.3 . 1 . . . . . 14 PRO CB . 27566 1 61 . 1 1 15 15 GLU H H 1 9.367 0.020 . 1 . . . . . 15 GLU H . 27566 1 62 . 1 1 15 15 GLU C C 13 180.110 0.3 . 1 . . . . . 15 GLU C . 27566 1 63 . 1 1 15 15 GLU CA C 13 58.970 0.3 . 1 . . . . . 15 GLU CA . 27566 1 64 . 1 1 15 15 GLU CB C 13 27.871 0.3 . 1 . . . . . 15 GLU CB . 27566 1 65 . 1 1 15 15 GLU N N 15 118.300 0.3 . 1 . . . . . 15 GLU N . 27566 1 66 . 1 1 16 16 MET H H 1 7.826 0.020 . 1 . . . . . 16 MET H . 27566 1 67 . 1 1 16 16 MET C C 13 177.350 0.3 . 1 . . . . . 16 MET C . 27566 1 68 . 1 1 16 16 MET CA C 13 59.479 0.3 . 1 . . . . . 16 MET CA . 27566 1 69 . 1 1 16 16 MET CB C 13 32.264 0.3 . 1 . . . . . 16 MET CB . 27566 1 70 . 1 1 16 16 MET N N 15 118.487 0.3 . 1 . . . . . 16 MET N . 27566 1 71 . 1 1 17 17 PHE H H 1 7.535 0.020 . 1 . . . . . 17 PHE H . 27566 1 72 . 1 1 17 17 PHE C C 13 176.545 0.3 . 1 . . . . . 17 PHE C . 27566 1 73 . 1 1 17 17 PHE CA C 13 60.676 0.3 . 1 . . . . . 17 PHE CA . 27566 1 74 . 1 1 17 17 PHE CB C 13 36.811 0.3 . 1 . . . . . 17 PHE CB . 27566 1 75 . 1 1 17 17 PHE N N 15 112.767 0.3 . 1 . . . . . 17 PHE N . 27566 1 76 . 1 1 18 18 ARG H H 1 7.481 0.020 . 1 . . . . . 18 ARG H . 27566 1 77 . 1 1 18 18 ARG C C 13 177.654 0.3 . 1 . . . . . 18 ARG C . 27566 1 78 . 1 1 18 18 ARG CA C 13 58.210 0.3 . 1 . . . . . 18 ARG CA . 27566 1 79 . 1 1 18 18 ARG CB C 13 28.986 0.3 . 1 . . . . . 18 ARG CB . 27566 1 80 . 1 1 18 18 ARG N N 15 123.233 0.3 . 1 . . . . . 18 ARG N . 27566 1 81 . 1 1 19 19 ALA H H 1 7.502 0.020 . 1 . . . . . 19 ALA H . 27566 1 82 . 1 1 19 19 ALA C C 13 177.277 0.3 . 1 . . . . . 19 ALA C . 27566 1 83 . 1 1 19 19 ALA CA C 13 55.040 0.3 . 1 . . . . . 19 ALA CA . 27566 1 84 . 1 1 19 19 ALA CB C 13 17.583 0.3 . 1 . . . . . 19 ALA CB . 27566 1 85 . 1 1 19 19 ALA N N 15 117.973 0.3 . 1 . . . . . 19 ALA N . 27566 1 86 . 1 1 20 20 ILE H H 1 6.903 0.020 . 1 . . . . . 20 ILE H . 27566 1 87 . 1 1 20 20 ILE C C 13 177.548 0.3 . 1 . . . . . 20 ILE C . 27566 1 88 . 1 1 20 20 ILE CA C 13 59.755 0.3 . 1 . . . . . 20 ILE CA . 27566 1 89 . 1 1 20 20 ILE CB C 13 38.907 0.3 . 1 . . . . . 20 ILE CB . 27566 1 90 . 1 1 20 20 ILE N N 15 102.469 0.3 . 1 . . . . . 20 ILE N . 27566 1 91 . 1 1 21 21 SER H H 1 8.589 0.020 . 1 . . . . . 21 SER H . 27566 1 92 . 1 1 21 21 SER C C 13 176.190 0.3 . 1 . . . . . 21 SER C . 27566 1 93 . 1 1 21 21 SER CA C 13 61.136 0.3 . 1 . . . . . 21 SER CA . 27566 1 94 . 1 1 21 21 SER CB C 13 63.018 0.3 . 1 . . . . . 21 SER CB . 27566 1 95 . 1 1 21 21 SER N N 15 117.702 0.3 . 1 . . . . . 21 SER N . 27566 1 96 . 1 1 22 22 ASP H H 1 7.998 0.020 . 1 . . . . . 22 ASP H . 27566 1 97 . 1 1 22 22 ASP C C 13 174.797 0.3 . 1 . . . . . 22 ASP C . 27566 1 98 . 1 1 22 22 ASP CA C 13 54.444 0.3 . 1 . . . . . 22 ASP CA . 27566 1 99 . 1 1 22 22 ASP CB C 13 40.675 0.3 . 1 . . . . . 22 ASP CB . 27566 1 100 . 1 1 22 22 ASP N N 15 118.266 0.3 . 1 . . . . . 22 ASP N . 27566 1 101 . 1 1 23 23 TYR H H 1 6.488 0.020 . 1 . . . . . 23 TYR H . 27566 1 102 . 1 1 23 23 TYR C C 13 175.538 0.3 . 1 . . . . . 23 TYR C . 27566 1 103 . 1 1 23 23 TYR CA C 13 56.341 0.3 . 1 . . . . . 23 TYR CA . 27566 1 104 . 1 1 23 23 TYR CB C 13 41.598 0.3 . 1 . . . . . 23 TYR CB . 27566 1 105 . 1 1 23 23 TYR N N 15 116.292 0.3 . 1 . . . . . 23 TYR N . 27566 1 106 . 1 1 24 24 GLY H H 1 7.801 0.020 . 1 . . . . . 24 GLY H . 27566 1 107 . 1 1 24 24 GLY C C 13 176.308 0.3 . 1 . . . . . 24 GLY C . 27566 1 108 . 1 1 24 24 GLY CA C 13 44.629 0.3 . 1 . . . . . 24 GLY CA . 27566 1 109 . 1 1 24 24 GLY N N 15 104.417 0.3 . 1 . . . . . 24 GLY N . 27566 1 110 . 1 1 25 25 ILE H H 1 8.652 0.020 . 1 . . . . . 25 ILE H . 27566 1 111 . 1 1 25 25 ILE C C 13 178.812 0.3 . 1 . . . . . 25 ILE C . 27566 1 112 . 1 1 25 25 ILE CA C 13 63.317 0.3 . 1 . . . . . 25 ILE CA . 27566 1 113 . 1 1 25 25 ILE CB C 13 36.352 0.3 . 1 . . . . . 25 ILE CB . 27566 1 114 . 1 1 25 25 ILE N N 15 122.217 0.3 . 1 . . . . . 25 ILE N . 27566 1 115 . 1 1 26 26 THR H H 1 8.321 0.020 . 1 . . . . . 26 THR H . 27566 1 116 . 1 1 26 26 THR C C 13 176.309 0.3 . 1 . . . . . 26 THR C . 27566 1 117 . 1 1 26 26 THR CA C 13 64.893 0.3 . 1 . . . . . 26 THR CA . 27566 1 118 . 1 1 26 26 THR CB C 13 66.032 0.3 . 1 . . . . . 26 THR CB . 27566 1 119 . 1 1 26 26 THR N N 15 114.221 0.3 . 1 . . . . . 26 THR N . 27566 1 120 . 1 1 27 27 SER H H 1 6.657 0.020 . 1 . . . . . 27 SER H . 27566 1 121 . 1 1 27 27 SER C C 13 177.371 0.3 . 1 . . . . . 27 SER C . 27566 1 122 . 1 1 27 27 SER CA C 13 60.728 0.3 . 1 . . . . . 27 SER CA . 27566 1 123 . 1 1 27 27 SER CB C 13 62.937 0.3 . 1 . . . . . 27 SER CB . 27566 1 124 . 1 1 27 27 SER N N 15 116.716 0.3 . 1 . . . . . 27 SER N . 27566 1 125 . 1 1 28 28 ARG H H 1 7.398 0.020 . 1 . . . . . 28 ARG H . 27566 1 126 . 1 1 28 28 ARG C C 13 178.292 0.3 . 1 . . . . . 28 ARG C . 27566 1 127 . 1 1 28 28 ARG CA C 13 58.811 0.3 . 1 . . . . . 28 ARG CA . 27566 1 128 . 1 1 28 28 ARG CB C 13 28.728 0.3 . 1 . . . . . 28 ARG CB . 27566 1 129 . 1 1 28 28 ARG N N 15 122.713 0.3 . 1 . . . . . 28 ARG N . 27566 1 130 . 1 1 29 29 ALA H H 1 8.142 0.020 . 1 . . . . . 29 ALA H . 27566 1 131 . 1 1 29 29 ALA C C 13 180.677 0.3 . 1 . . . . . 29 ALA C . 27566 1 132 . 1 1 29 29 ALA CA C 13 54.940 0.3 . 1 . . . . . 29 ALA CA . 27566 1 133 . 1 1 29 29 ALA CB C 13 17.872 0.3 . 1 . . . . . 29 ALA CB . 27566 1 134 . 1 1 29 29 ALA N N 15 122.068 0.3 . 1 . . . . . 29 ALA N . 27566 1 135 . 1 1 30 30 VAL H H 1 8.210 0.020 . 1 . . . . . 30 VAL H . 27566 1 136 . 1 1 30 30 VAL C C 13 181.136 0.3 . 1 . . . . . 30 VAL C . 27566 1 137 . 1 1 30 30 VAL CA C 13 64.671 0.3 . 1 . . . . . 30 VAL CA . 27566 1 138 . 1 1 30 30 VAL CB C 13 31.098 0.3 . 1 . . . . . 30 VAL CB . 27566 1 139 . 1 1 30 30 VAL N N 15 121.832 0.3 . 1 . . . . . 30 VAL N . 27566 1 140 . 1 1 31 31 LYS H H 1 8.240 0.020 . 1 . . . . . 31 LYS H . 27566 1 141 . 1 1 31 31 LYS C C 13 178.909 0.3 . 1 . . . . . 31 LYS C . 27566 1 142 . 1 1 31 31 LYS CA C 13 59.157 0.3 . 1 . . . . . 31 LYS CA . 27566 1 143 . 1 1 31 31 LYS CB C 13 31.346 0.3 . 1 . . . . . 31 LYS CB . 27566 1 144 . 1 1 31 31 LYS N N 15 122.882 0.3 . 1 . . . . . 31 LYS N . 27566 1 145 . 1 1 32 32 GLN H H 1 8.056 0.020 . 1 . . . . . 32 GLN H . 27566 1 146 . 1 1 32 32 GLN C C 13 176.356 0.3 . 1 . . . . . 32 GLN C . 27566 1 147 . 1 1 32 32 GLN CA C 13 55.723 0.3 . 1 . . . . . 32 GLN CA . 27566 1 148 . 1 1 32 32 GLN CB C 13 29.416 0.3 . 1 . . . . . 32 GLN CB . 27566 1 149 . 1 1 32 32 GLN N N 15 114.828 0.3 . 1 . . . . . 32 GLN N . 27566 1 150 . 1 1 33 33 GLY H H 1 7.863 0.020 . 1 . . . . . 33 GLY H . 27566 1 151 . 1 1 33 33 GLY C C 13 174.500 0.3 . 1 . . . . . 33 GLY C . 27566 1 152 . 1 1 33 33 GLY CA C 13 45.155 0.3 . 1 . . . . . 33 GLY CA . 27566 1 153 . 1 1 33 33 GLY N N 15 107.643 0.3 . 1 . . . . . 33 GLY N . 27566 1 154 . 1 1 34 34 LEU H H 1 8.137 0.020 . 1 . . . . . 34 LEU H . 27566 1 155 . 1 1 34 34 LEU C C 13 174.608 0.3 . 1 . . . . . 34 LEU C . 27566 1 156 . 1 1 34 34 LEU CA C 13 56.222 0.3 . 1 . . . . . 34 LEU CA . 27566 1 157 . 1 1 34 34 LEU CB C 13 42.387 0.3 . 1 . . . . . 34 LEU CB . 27566 1 158 . 1 1 34 34 LEU N N 15 120.550 0.3 . 1 . . . . . 34 LEU N . 27566 1 159 . 1 1 35 35 LEU H H 1 6.878 0.020 . 1 . . . . . 35 LEU H . 27566 1 160 . 1 1 35 35 LEU C C 13 175.317 0.3 . 1 . . . . . 35 LEU C . 27566 1 161 . 1 1 35 35 LEU CA C 13 52.234 0.3 . 1 . . . . . 35 LEU CA . 27566 1 162 . 1 1 35 35 LEU CB C 13 45.726 0.3 . 1 . . . . . 35 LEU CB . 27566 1 163 . 1 1 35 35 LEU N N 15 118.405 0.3 . 1 . . . . . 35 LEU N . 27566 1 164 . 1 1 36 36 THR H H 1 8.278 0.020 . 1 . . . . . 36 THR H . 27566 1 165 . 1 1 36 36 THR C C 13 171.161 0.3 . 1 . . . . . 36 THR C . 27566 1 166 . 1 1 36 36 THR CA C 13 61.993 0.3 . 1 . . . . . 36 THR CA . 27566 1 167 . 1 1 36 36 THR CB C 13 70.126 0.3 . 1 . . . . . 36 THR CB . 27566 1 168 . 1 1 36 36 THR N N 15 123.435 0.3 . 1 . . . . . 36 THR N . 27566 1 169 . 1 1 37 37 LEU H H 1 8.670 0.020 . 1 . . . . . 37 LEU H . 27566 1 170 . 1 1 37 37 LEU C C 13 175.011 0.3 . 1 . . . . . 37 LEU C . 27566 1 171 . 1 1 37 37 LEU CA C 13 52.988 0.3 . 1 . . . . . 37 LEU CA . 27566 1 172 . 1 1 37 37 LEU CB C 13 43.925 0.3 . 1 . . . . . 37 LEU CB . 27566 1 173 . 1 1 37 37 LEU N N 15 129.415 0.3 . 1 . . . . . 37 LEU N . 27566 1 174 . 1 1 38 38 THR C C 13 172.394 0.3 . 1 . . . . . 38 THR C . 27566 1 175 . 1 1 38 38 THR CA C 13 59.691 0.3 . 1 . . . . . 38 THR CA . 27566 1 176 . 1 1 39 39 CYS H H 1 8.109 0.020 . 1 . . . . . 39 CYS H . 27566 1 177 . 1 1 39 39 CYS C C 13 173.475 0.3 . 1 . . . . . 39 CYS C . 27566 1 178 . 1 1 39 39 CYS CA C 13 56.525 0.3 . 1 . . . . . 39 CYS CA . 27566 1 179 . 1 1 39 39 CYS CB C 13 30.258 0.3 . 1 . . . . . 39 CYS CB . 27566 1 180 . 1 1 39 39 CYS N N 15 120.353 0.3 . 1 . . . . . 39 CYS N . 27566 1 181 . 1 1 40 40 TRP H H 1 9.206 0.020 . 1 . . . . . 40 TRP H . 27566 1 182 . 1 1 40 40 TRP C C 13 174.042 0.3 . 1 . . . . . 40 TRP C . 27566 1 183 . 1 1 40 40 TRP CA C 13 56.766 0.3 . 1 . . . . . 40 TRP CA . 27566 1 184 . 1 1 40 40 TRP CB C 13 30.050 0.3 . 1 . . . . . 40 TRP CB . 27566 1 185 . 1 1 40 40 TRP N N 15 127.000 0.3 . 1 . . . . . 40 TRP N . 27566 1 186 . 1 1 41 41 ASN H H 1 9.009 0.020 . 1 . . . . . 41 ASN H . 27566 1 187 . 1 1 41 41 ASN C C 13 175.507 0.3 . 1 . . . . . 41 ASN C . 27566 1 188 . 1 1 41 41 ASN CA C 13 49.171 0.3 . 1 . . . . . 41 ASN CA . 27566 1 189 . 1 1 41 41 ASN CB C 13 39.957 0.3 . 1 . . . . . 41 ASN CB . 27566 1 190 . 1 1 41 41 ASN N N 15 123.276 0.3 . 1 . . . . . 41 ASN N . 27566 1 191 . 1 1 42 42 PRO C C 13 177.159 0.3 . 1 . . . . . 42 PRO C . 27566 1 192 . 1 1 42 42 PRO CA C 13 64.384 0.3 . 1 . . . . . 42 PRO CA . 27566 1 193 . 1 1 42 42 PRO CB C 13 31.725 0.3 . 1 . . . . . 42 PRO CB . 27566 1 194 . 1 1 43 43 ARG H H 1 8.246 0.020 . 1 . . . . . 43 ARG H . 27566 1 195 . 1 1 43 43 ARG C C 13 178.623 0.3 . 1 . . . . . 43 ARG C . 27566 1 196 . 1 1 43 43 ARG CA C 13 58.250 0.3 . 1 . . . . . 43 ARG CA . 27566 1 197 . 1 1 43 43 ARG CB C 13 29.121 0.3 . 1 . . . . . 43 ARG CB . 27566 1 198 . 1 1 43 43 ARG N N 15 114.973 0.3 . 1 . . . . . 43 ARG N . 27566 1 199 . 1 1 44 44 VAL H H 1 7.726 0.020 . 1 . . . . . 44 VAL H . 27566 1 200 . 1 1 44 44 VAL C C 13 176.379 0.3 . 1 . . . . . 44 VAL C . 27566 1 201 . 1 1 44 44 VAL CA C 13 62.678 0.3 . 1 . . . . . 44 VAL CA . 27566 1 202 . 1 1 44 44 VAL CB C 13 30.634 0.3 . 1 . . . . . 44 VAL CB . 27566 1 203 . 1 1 44 44 VAL N N 15 114.422 0.3 . 1 . . . . . 44 VAL N . 27566 1 204 . 1 1 45 45 TYR H H 1 7.668 0.020 . 1 . . . . . 45 TYR H . 27566 1 205 . 1 1 45 45 TYR C C 13 175.742 0.3 . 1 . . . . . 45 TYR C . 27566 1 206 . 1 1 45 45 TYR CA C 13 58.103 0.3 . 1 . . . . . 45 TYR CA . 27566 1 207 . 1 1 45 45 TYR CB C 13 37.407 0.3 . 1 . . . . . 45 TYR CB . 27566 1 208 . 1 1 45 45 TYR N N 15 121.140 0.3 . 1 . . . . . 45 TYR N . 27566 1 209 . 1 1 46 46 THR H H 1 7.542 0.020 . 1 . . . . . 46 THR H . 27566 1 210 . 1 1 46 46 THR C C 13 174.539 0.3 . 1 . . . . . 46 THR C . 27566 1 211 . 1 1 46 46 THR CA C 13 61.304 0.3 . 1 . . . . . 46 THR CA . 27566 1 212 . 1 1 46 46 THR CB C 13 69.810 0.3 . 1 . . . . . 46 THR CB . 27566 1 213 . 1 1 46 46 THR N N 15 112.942 0.3 . 1 . . . . . 46 THR N . 27566 1 214 . 1 1 47 47 GLU H H 1 8.509 0.020 . 1 . . . . . 47 GLU H . 27566 1 215 . 1 1 47 47 GLU C C 13 176.332 0.3 . 1 . . . . . 47 GLU C . 27566 1 216 . 1 1 47 47 GLU CA C 13 56.479 0.3 . 1 . . . . . 47 GLU CA . 27566 1 217 . 1 1 47 47 GLU CB C 13 29.715 0.3 . 1 . . . . . 47 GLU CB . 27566 1 218 . 1 1 47 47 GLU N N 15 122.990 0.3 . 1 . . . . . 47 GLU N . 27566 1 219 . 1 1 48 48 ASP H H 1 8.378 0.020 . 1 . . . . . 48 ASP H . 27566 1 220 . 1 1 48 48 ASP C C 13 176.497 0.3 . 1 . . . . . 48 ASP C . 27566 1 221 . 1 1 48 48 ASP CA C 13 54.204 0.3 . 1 . . . . . 48 ASP CA . 27566 1 222 . 1 1 48 48 ASP CB C 13 40.707 0.3 . 1 . . . . . 48 ASP CB . 27566 1 223 . 1 1 48 48 ASP N N 15 121.534 0.3 . 1 . . . . . 48 ASP N . 27566 1 224 . 1 1 49 49 ARG H H 1 8.227 0.020 . 1 . . . . . 49 ARG H . 27566 1 225 . 1 1 49 49 ARG CA C 13 56.042 0.3 . 1 . . . . . 49 ARG CA . 27566 1 226 . 1 1 49 49 ARG CB C 13 29.419 0.3 . 1 . . . . . 49 ARG CB . 27566 1 227 . 1 1 49 49 ARG N N 15 121.349 0.3 . 1 . . . . . 49 ARG N . 27566 1 228 . 1 1 51 51 GLN C C 13 175.978 0.3 . 1 . . . . . 51 GLN C . 27566 1 229 . 1 1 51 51 GLN CA C 13 55.668 0.3 . 1 . . . . . 51 GLN CA . 27566 1 230 . 1 1 52 52 THR H H 1 8.308 0.020 . 1 . . . . . 52 THR H . 27566 1 231 . 1 1 52 52 THR C C 13 174.774 0.3 . 1 . . . . . 52 THR C . 27566 1 232 . 1 1 52 52 THR CA C 13 61.507 0.3 . 1 . . . . . 52 THR CA . 27566 1 233 . 1 1 52 52 THR CB C 13 69.660 0.3 . 1 . . . . . 52 THR CB . 27566 1 234 . 1 1 52 52 THR N N 15 115.973 0.3 . 1 . . . . . 52 THR N . 27566 1 235 . 1 1 53 53 VAL H H 1 8.213 0.020 . 1 . . . . . 53 VAL H . 27566 1 236 . 1 1 53 53 VAL C C 13 175.813 0.3 . 1 . . . . . 53 VAL C . 27566 1 237 . 1 1 53 53 VAL CA C 13 62.075 0.3 . 1 . . . . . 53 VAL CA . 27566 1 238 . 1 1 53 53 VAL CB C 13 31.980 0.3 . 1 . . . . . 53 VAL CB . 27566 1 239 . 1 1 53 53 VAL N N 15 121.608 0.3 . 1 . . . . . 53 VAL N . 27566 1 240 . 1 1 54 54 ASP H H 1 8.293 0.020 . 1 . . . . . 54 ASP H . 27566 1 241 . 1 1 54 54 ASP C C 13 175.742 0.3 . 1 . . . . . 54 ASP C . 27566 1 242 . 1 1 54 54 ASP CA C 13 54.088 0.3 . 1 . . . . . 54 ASP CA . 27566 1 243 . 1 1 54 54 ASP CB C 13 40.943 0.3 . 1 . . . . . 54 ASP CB . 27566 1 244 . 1 1 54 54 ASP N N 15 123.546 0.3 . 1 . . . . . 54 ASP N . 27566 1 245 . 1 1 55 55 ASP H H 1 8.243 0.020 . 1 . . . . . 55 ASP H . 27566 1 246 . 1 1 55 55 ASP C C 13 176.051 0.3 . 1 . . . . . 55 ASP C . 27566 1 247 . 1 1 55 55 ASP CA C 13 53.953 0.3 . 1 . . . . . 55 ASP CA . 27566 1 248 . 1 1 55 55 ASP CB C 13 40.569 0.3 . 1 . . . . . 55 ASP CB . 27566 1 249 . 1 1 55 55 ASP N N 15 120.900 0.3 . 1 . . . . . 55 ASP N . 27566 1 250 . 1 1 56 56 ARG H H 1 8.090 0.020 . 1 . . . . . 56 ARG H . 27566 1 251 . 1 1 56 56 ARG C C 13 174.595 0.3 . 1 . . . . . 56 ARG C . 27566 1 252 . 1 1 56 56 ARG CA C 13 53.967 0.3 . 1 . . . . . 56 ARG CA . 27566 1 253 . 1 1 56 56 ARG CB C 13 29.165 0.3 . 1 . . . . . 56 ARG CB . 27566 1 254 . 1 1 56 56 ARG N N 15 121.757 0.3 . 1 . . . . . 56 ARG N . 27566 1 255 . 1 1 57 57 PRO C C 13 176.993 0.3 . 1 . . . . . 57 PRO C . 27566 1 256 . 1 1 57 57 PRO CA C 13 63.078 0.3 . 1 . . . . . 57 PRO CA . 27566 1 257 . 1 1 57 57 PRO CB C 13 31.000 0.3 . 1 . . . . . 57 PRO CB . 27566 1 258 . 1 1 58 58 PHE H H 1 8.316 0.020 . 1 . . . . . 58 PHE H . 27566 1 259 . 1 1 58 58 PHE C C 13 176.556 0.3 . 1 . . . . . 58 PHE C . 27566 1 260 . 1 1 58 58 PHE CA C 13 57.558 0.3 . 1 . . . . . 58 PHE CA . 27566 1 261 . 1 1 58 58 PHE CB C 13 38.649 0.3 . 1 . . . . . 58 PHE CB . 27566 1 262 . 1 1 58 58 PHE N N 15 120.241 0.3 . 1 . . . . . 58 PHE N . 27566 1 263 . 1 1 59 59 GLY H H 1 8.342 0.020 . 1 . . . . . 59 GLY H . 27566 1 264 . 1 1 59 59 GLY C C 13 174.278 0.3 . 1 . . . . . 59 GLY C . 27566 1 265 . 1 1 59 59 GLY CA C 13 44.767 0.3 . 1 . . . . . 59 GLY CA . 27566 1 266 . 1 1 59 59 GLY N N 15 109.776 0.3 . 1 . . . . . 59 GLY N . 27566 1 267 . 1 1 60 60 GLY H H 1 8.154 0.020 . 1 . . . . . 60 GLY H . 27566 1 268 . 1 1 60 60 GLY C C 13 172.083 0.3 . 1 . . . . . 60 GLY C . 27566 1 269 . 1 1 60 60 GLY CA C 13 44.292 0.3 . 1 . . . . . 60 GLY CA . 27566 1 270 . 1 1 60 60 GLY N N 15 109.405 0.3 . 1 . . . . . 60 GLY N . 27566 1 271 . 1 1 63 63 GLY C C 13 174.254 0.3 . 1 . . . . . 63 GLY C . 27566 1 272 . 1 1 63 63 GLY CA C 13 44.985 0.3 . 1 . . . . . 63 GLY CA . 27566 1 273 . 1 1 64 64 MET H H 1 8.110 0.020 . 1 . . . . . 64 MET H . 27566 1 274 . 1 1 64 64 MET C C 13 176.072 0.3 . 1 . . . . . 64 MET C . 27566 1 275 . 1 1 64 64 MET CA C 13 55.254 0.3 . 1 . . . . . 64 MET CA . 27566 1 276 . 1 1 64 64 MET CB C 13 32.299 0.3 . 1 . . . . . 64 MET CB . 27566 1 277 . 1 1 64 64 MET N N 15 120.395 0.3 . 1 . . . . . 64 MET N . 27566 1 278 . 1 1 65 65 VAL H H 1 8.086 0.020 . 1 . . . . . 65 VAL H . 27566 1 279 . 1 1 65 65 VAL C C 13 176.049 0.3 . 1 . . . . . 65 VAL C . 27566 1 280 . 1 1 65 65 VAL CA C 13 62.058 0.3 . 1 . . . . . 65 VAL CA . 27566 1 281 . 1 1 65 65 VAL CB C 13 31.983 0.3 . 1 . . . . . 65 VAL CB . 27566 1 282 . 1 1 65 65 VAL N N 15 121.312 0.3 . 1 . . . . . 65 VAL N . 27566 1 283 . 1 1 66 66 MET H H 1 8.398 0.020 . 1 . . . . . 66 MET H . 27566 1 284 . 1 1 66 66 MET C C 13 175.767 0.3 . 1 . . . . . 66 MET C . 27566 1 285 . 1 1 66 66 MET CA C 13 54.914 0.3 . 1 . . . . . 66 MET CA . 27566 1 286 . 1 1 66 66 MET CB C 13 32.264 0.3 . 1 . . . . . 66 MET CB . 27566 1 287 . 1 1 66 66 MET N N 15 124.283 0.3 . 1 . . . . . 66 MET N . 27566 1 288 . 1 1 67 67 LYS H H 1 8.239 0.020 . 1 . . . . . 67 LYS H . 27566 1 289 . 1 1 67 67 LYS C C 13 174.986 0.3 . 1 . . . . . 67 LYS C . 27566 1 290 . 1 1 67 67 LYS CA C 13 55.958 0.3 . 1 . . . . . 67 LYS CA . 27566 1 291 . 1 1 67 67 LYS CB C 13 32.323 0.3 . 1 . . . . . 67 LYS CB . 27566 1 292 . 1 1 67 67 LYS N N 15 123.177 0.3 . 1 . . . . . 67 LYS N . 27566 1 293 . 1 1 68 68 ILE H H 1 8.120 0.020 . 1 . . . . . 68 ILE H . 27566 1 294 . 1 1 68 68 ILE C C 13 176.286 0.3 . 1 . . . . . 68 ILE C . 27566 1 295 . 1 1 68 68 ILE CA C 13 61.230 0.3 . 1 . . . . . 68 ILE CA . 27566 1 296 . 1 1 68 68 ILE CB C 13 38.370 0.3 . 1 . . . . . 68 ILE CB . 27566 1 297 . 1 1 68 68 ILE N N 15 120.476 0.3 . 1 . . . . . 68 ILE N . 27566 1 298 . 1 1 69 69 LYS H H 1 8.489 0.020 . 1 . . . . . 69 LYS H . 27566 1 299 . 1 1 69 69 LYS CA C 13 54.645 0.3 . 1 . . . . . 69 LYS CA . 27566 1 300 . 1 1 69 69 LYS N N 15 124.420 0.3 . 1 . . . . . 69 LYS N . 27566 1 301 . 1 1 72 72 GLU C C 13 179.874 0.3 . 1 . . . . . 72 GLU C . 27566 1 302 . 1 1 72 72 GLU CA C 13 59.339 0.3 . 1 . . . . . 72 GLU CA . 27566 1 303 . 1 1 72 72 GLU CB C 13 28.803 0.3 . 1 . . . . . 72 GLU CB . 27566 1 304 . 1 1 73 73 GLY H H 1 8.241 0.020 . 1 . . . . . 73 GLY H . 27566 1 305 . 1 1 73 73 GLY C C 13 175.152 0.3 . 1 . . . . . 73 GLY C . 27566 1 306 . 1 1 73 73 GLY CA C 13 46.572 0.3 . 1 . . . . . 73 GLY CA . 27566 1 307 . 1 1 73 73 GLY N N 15 108.997 0.3 . 1 . . . . . 73 GLY N . 27566 1 308 . 1 1 74 74 ALA H H 1 7.427 0.020 . 1 . . . . . 74 ALA H . 27566 1 309 . 1 1 74 74 ALA C C 13 178.662 0.3 . 1 . . . . . 74 ALA C . 27566 1 310 . 1 1 74 74 ALA CA C 13 54.033 0.3 . 1 . . . . . 74 ALA CA . 27566 1 311 . 1 1 74 74 ALA CB C 13 17.751 0.3 . 1 . . . . . 74 ALA CB . 27566 1 312 . 1 1 74 74 ALA N N 15 125.228 0.3 . 1 . . . . . 74 ALA N . 27566 1 313 . 1 1 75 75 LEU H H 1 8.058 0.020 . 1 . . . . . 75 LEU H . 27566 1 314 . 1 1 75 75 LEU C C 13 177.843 0.3 . 1 . . . . . 75 LEU C . 27566 1 315 . 1 1 75 75 LEU CA C 13 57.127 0.3 . 1 . . . . . 75 LEU CA . 27566 1 316 . 1 1 75 75 LEU CB C 13 41.084 0.3 . 1 . . . . . 75 LEU CB . 27566 1 317 . 1 1 75 75 LEU N N 15 117.043 0.3 . 1 . . . . . 75 LEU N . 27566 1 318 . 1 1 76 76 ALA H H 1 7.968 0.020 . 1 . . . . . 76 ALA H . 27566 1 319 . 1 1 76 76 ALA C C 13 181.149 0.3 . 1 . . . . . 76 ALA C . 27566 1 320 . 1 1 76 76 ALA CA C 13 54.659 0.3 . 1 . . . . . 76 ALA CA . 27566 1 321 . 1 1 76 76 ALA CB C 13 16.869 0.3 . 1 . . . . . 76 ALA CB . 27566 1 322 . 1 1 76 76 ALA N N 15 120.841 0.3 . 1 . . . . . 76 ALA N . 27566 1 323 . 1 1 77 77 ASP H H 1 7.557 0.020 . 1 . . . . . 77 ASP H . 27566 1 324 . 1 1 77 77 ASP C C 13 178.528 0.3 . 1 . . . . . 77 ASP C . 27566 1 325 . 1 1 77 77 ASP CA C 13 56.395 0.3 . 1 . . . . . 77 ASP CA . 27566 1 326 . 1 1 77 77 ASP CB C 13 39.246 0.3 . 1 . . . . . 77 ASP CB . 27566 1 327 . 1 1 77 77 ASP N N 15 120.673 0.3 . 1 . . . . . 77 ASP N . 27566 1 328 . 1 1 78 78 ALA H H 1 7.684 0.020 . 1 . . . . . 78 ALA H . 27566 1 329 . 1 1 78 78 ALA C C 13 178.717 0.3 . 1 . . . . . 78 ALA C . 27566 1 330 . 1 1 78 78 ALA CA C 13 54.406 0.3 . 1 . . . . . 78 ALA CA . 27566 1 331 . 1 1 78 78 ALA CB C 13 16.240 0.3 . 1 . . . . . 78 ALA CB . 27566 1 332 . 1 1 78 78 ALA N N 15 125.358 0.3 . 1 . . . . . 78 ALA N . 27566 1 333 . 1 1 79 79 ARG H H 1 8.279 0.020 . 1 . . . . . 79 ARG H . 27566 1 334 . 1 1 79 79 ARG C C 13 180.096 0.3 . 1 . . . . . 79 ARG C . 27566 1 335 . 1 1 79 79 ARG CA C 13 59.349 0.3 . 1 . . . . . 79 ARG CA . 27566 1 336 . 1 1 79 79 ARG CB C 13 29.263 0.3 . 1 . . . . . 79 ARG CB . 27566 1 337 . 1 1 79 79 ARG N N 15 115.279 0.3 . 1 . . . . . 79 ARG N . 27566 1 338 . 1 1 80 80 GLN H H 1 7.789 0.020 . 1 . . . . . 80 GLN H . 27566 1 339 . 1 1 80 80 GLN C C 13 179.024 0.3 . 1 . . . . . 80 GLN C . 27566 1 340 . 1 1 80 80 GLN CA C 13 58.191 0.3 . 1 . . . . . 80 GLN CA . 27566 1 341 . 1 1 80 80 GLN CB C 13 27.579 0.3 . 1 . . . . . 80 GLN CB . 27566 1 342 . 1 1 80 80 GLN N N 15 119.339 0.3 . 1 . . . . . 80 GLN N . 27566 1 343 . 1 1 81 81 ALA H H 1 7.844 0.020 . 1 . . . . . 81 ALA H . 27566 1 344 . 1 1 81 81 ALA C C 13 178.316 0.3 . 1 . . . . . 81 ALA C . 27566 1 345 . 1 1 81 81 ALA CA C 13 53.850 0.3 . 1 . . . . . 81 ALA CA . 27566 1 346 . 1 1 81 81 ALA CB C 13 19.030 0.3 . 1 . . . . . 81 ALA CB . 27566 1 347 . 1 1 81 81 ALA N N 15 123.829 0.3 . 1 . . . . . 81 ALA N . 27566 1 348 . 1 1 82 82 ALA H H 1 7.302 0.020 . 1 . . . . . 82 ALA H . 27566 1 349 . 1 1 82 82 ALA C C 13 179.733 0.3 . 1 . . . . . 82 ALA C . 27566 1 350 . 1 1 82 82 ALA CA C 13 52.416 0.3 . 1 . . . . . 82 ALA CA . 27566 1 351 . 1 1 82 82 ALA CB C 13 15.614 0.3 . 1 . . . . . 82 ALA CB . 27566 1 352 . 1 1 82 82 ALA N N 15 120.856 0.3 . 1 . . . . . 82 ALA N . 27566 1 353 . 1 1 83 83 GLY H H 1 7.366 0.020 . 1 . . . . . 83 GLY H . 27566 1 354 . 1 1 83 83 GLY C C 13 175.247 0.3 . 1 . . . . . 83 GLY C . 27566 1 355 . 1 1 83 83 GLY CA C 13 46.540 0.3 . 1 . . . . . 83 GLY CA . 27566 1 356 . 1 1 83 83 GLY N N 15 106.802 0.3 . 1 . . . . . 83 GLY N . 27566 1 357 . 1 1 84 84 GLY C C 13 174.679 0.3 . 1 . . . . . 84 GLY C . 27566 1 358 . 1 1 84 84 GLY CA C 13 44.892 0.3 . 1 . . . . . 84 GLY CA . 27566 1 359 . 1 1 85 85 ARG H H 1 7.095 0.020 . 1 . . . . . 85 ARG H . 27566 1 360 . 1 1 85 85 ARG C C 13 175.575 0.3 . 1 . . . . . 85 ARG C . 27566 1 361 . 1 1 85 85 ARG CA C 13 55.281 0.3 . 1 . . . . . 85 ARG CA . 27566 1 362 . 1 1 85 85 ARG CB C 13 30.934 0.3 . 1 . . . . . 85 ARG CB . 27566 1 363 . 1 1 85 85 ARG N N 15 120.052 0.3 . 1 . . . . . 85 ARG N . 27566 1 364 . 1 1 86 86 LYS H H 1 8.787 0.020 . 1 . . . . . 86 LYS H . 27566 1 365 . 1 1 86 86 LYS C C 13 175.388 0.3 . 1 . . . . . 86 LYS C . 27566 1 366 . 1 1 86 86 LYS CA C 13 55.755 0.3 . 1 . . . . . 86 LYS CA . 27566 1 367 . 1 1 86 86 LYS CB C 13 30.656 0.3 . 1 . . . . . 86 LYS CB . 27566 1 368 . 1 1 86 86 LYS N N 15 124.738 0.3 . 1 . . . . . 86 LYS N . 27566 1 369 . 1 1 87 87 ALA H H 1 8.187 0.020 . 1 . . . . . 87 ALA H . 27566 1 370 . 1 1 87 87 ALA C C 13 176.875 0.3 . 1 . . . . . 87 ALA C . 27566 1 371 . 1 1 87 87 ALA CA C 13 50.174 0.3 . 1 . . . . . 87 ALA CA . 27566 1 372 . 1 1 87 87 ALA CB C 13 19.512 0.3 . 1 . . . . . 87 ALA CB . 27566 1 373 . 1 1 87 87 ALA N N 15 129.376 0.3 . 1 . . . . . 87 ALA N . 27566 1 374 . 1 1 88 88 LYS H H 1 8.005 0.020 . 1 . . . . . 88 LYS H . 27566 1 375 . 1 1 88 88 LYS C C 13 174.915 0.3 . 1 . . . . . 88 LYS C . 27566 1 376 . 1 1 88 88 LYS CA C 13 55.014 0.3 . 1 . . . . . 88 LYS CA . 27566 1 377 . 1 1 88 88 LYS CB C 13 33.815 0.3 . 1 . . . . . 88 LYS CB . 27566 1 378 . 1 1 88 88 LYS N N 15 124.128 0.3 . 1 . . . . . 88 LYS N . 27566 1 379 . 1 1 89 89 VAL H H 1 10.152 0.020 . 1 . . . . . 89 VAL H . 27566 1 380 . 1 1 89 89 VAL C C 13 176.072 0.3 . 1 . . . . . 89 VAL C . 27566 1 381 . 1 1 89 89 VAL CA C 13 61.864 0.3 . 1 . . . . . 89 VAL CA . 27566 1 382 . 1 1 89 89 VAL CB C 13 31.018 0.3 . 1 . . . . . 89 VAL CB . 27566 1 383 . 1 1 89 89 VAL N N 15 128.398 0.3 . 1 . . . . . 89 VAL N . 27566 1 384 . 1 1 90 90 ILE H H 1 9.796 0.020 . 1 . . . . . 90 ILE H . 27566 1 385 . 1 1 90 90 ILE C C 13 174.656 0.3 . 1 . . . . . 90 ILE C . 27566 1 386 . 1 1 90 90 ILE CA C 13 58.062 0.3 . 1 . . . . . 90 ILE CA . 27566 1 387 . 1 1 90 90 ILE CB C 13 40.329 0.3 . 1 . . . . . 90 ILE CB . 27566 1 388 . 1 1 90 90 ILE N N 15 130.782 0.3 . 1 . . . . . 90 ILE N . 27566 1 389 . 1 1 91 91 TYR H H 1 8.806 0.020 . 1 . . . . . 91 TYR H . 27566 1 390 . 1 1 91 91 TYR C C 13 174.254 0.3 . 1 . . . . . 91 TYR C . 27566 1 391 . 1 1 91 91 TYR CA C 13 54.544 0.3 . 1 . . . . . 91 TYR CA . 27566 1 392 . 1 1 91 91 TYR CB C 13 41.611 0.3 . 1 . . . . . 91 TYR CB . 27566 1 393 . 1 1 91 91 TYR N N 15 128.296 0.3 . 1 . . . . . 91 TYR N . 27566 1 394 . 1 1 92 92 LEU H H 1 7.574 0.020 . 1 . . . . . 92 LEU H . 27566 1 395 . 1 1 92 92 LEU C C 13 174.254 0.3 . 1 . . . . . 92 LEU C . 27566 1 396 . 1 1 92 92 LEU CA C 13 52.632 0.3 . 1 . . . . . 92 LEU CA . 27566 1 397 . 1 1 92 92 LEU CB C 13 38.820 0.3 . 1 . . . . . 92 LEU CB . 27566 1 398 . 1 1 92 92 LEU N N 15 132.171 0.3 . 1 . . . . . 92 LEU N . 27566 1 399 . 1 1 93 93 SER H H 1 8.248 0.020 . 1 . . . . . 93 SER H . 27566 1 400 . 1 1 93 93 SER CA C 13 54.644 0.3 . 1 . . . . . 93 SER CA . 27566 1 401 . 1 1 93 93 SER CB C 13 65.378 0.3 . 1 . . . . . 93 SER CB . 27566 1 402 . 1 1 93 93 SER N N 15 121.023 0.3 . 1 . . . . . 93 SER N . 27566 1 403 . 1 1 94 94 PRO C C 13 177.442 0.3 . 1 . . . . . 94 PRO C . 27566 1 404 . 1 1 94 94 PRO CA C 13 63.544 0.3 . 1 . . . . . 94 PRO CA . 27566 1 405 . 1 1 94 94 PRO CB C 13 30.922 0.3 . 1 . . . . . 94 PRO CB . 27566 1 406 . 1 1 95 95 GLN H H 1 7.765 0.020 . 1 . . . . . 95 GLN H . 27566 1 407 . 1 1 95 95 GLN C C 13 176.025 0.3 . 1 . . . . . 95 GLN C . 27566 1 408 . 1 1 95 95 GLN CA C 13 55.080 0.3 . 1 . . . . . 95 GLN CA . 27566 1 409 . 1 1 95 95 GLN CB C 13 28.114 0.3 . 1 . . . . . 95 GLN CB . 27566 1 410 . 1 1 95 95 GLN N N 15 115.632 0.3 . 1 . . . . . 95 GLN N . 27566 1 411 . 1 1 96 96 GLY H H 1 7.552 0.020 . 1 . . . . . 96 GLY H . 27566 1 412 . 1 1 96 96 GLY C C 13 171.869 0.3 . 1 . . . . . 96 GLY C . 27566 1 413 . 1 1 96 96 GLY CA C 13 44.146 0.3 . 1 . . . . . 96 GLY CA . 27566 1 414 . 1 1 96 96 GLY N N 15 106.285 0.3 . 1 . . . . . 96 GLY N . 27566 1 415 . 1 1 97 97 ARG H H 1 7.633 0.020 . 1 . . . . . 97 ARG H . 27566 1 416 . 1 1 97 97 ARG C C 13 176.096 0.3 . 1 . . . . . 97 ARG C . 27566 1 417 . 1 1 97 97 ARG CA C 13 56.038 0.3 . 1 . . . . . 97 ARG CA . 27566 1 418 . 1 1 97 97 ARG CB C 13 29.472 0.3 . 1 . . . . . 97 ARG CB . 27566 1 419 . 1 1 97 97 ARG N N 15 122.278 0.3 . 1 . . . . . 97 ARG N . 27566 1 420 . 1 1 98 98 GLN H H 1 8.567 0.020 . 1 . . . . . 98 GLN H . 27566 1 421 . 1 1 98 98 GLN C C 13 177.182 0.3 . 1 . . . . . 98 GLN C . 27566 1 422 . 1 1 98 98 GLN CA C 13 56.136 0.3 . 1 . . . . . 98 GLN CA . 27566 1 423 . 1 1 98 98 GLN CB C 13 28.085 0.3 . 1 . . . . . 98 GLN CB . 27566 1 424 . 1 1 98 98 GLN N N 15 126.122 0.3 . 1 . . . . . 98 GLN N . 27566 1 425 . 1 1 99 99 LEU H H 1 9.253 0.020 . 1 . . . . . 99 LEU H . 27566 1 426 . 1 1 99 99 LEU C C 13 174.467 0.3 . 1 . . . . . 99 LEU C . 27566 1 427 . 1 1 99 99 LEU CA C 13 56.699 0.3 . 1 . . . . . 99 LEU CA . 27566 1 428 . 1 1 99 99 LEU CB C 13 41.908 0.3 . 1 . . . . . 99 LEU CB . 27566 1 429 . 1 1 99 99 LEU N N 15 130.123 0.3 . 1 . . . . . 99 LEU N . 27566 1 430 . 1 1 100 100 THR H H 1 7.320 0.020 . 1 . . . . . 100 THR H . 27566 1 431 . 1 1 100 100 THR C C 13 175.789 0.3 . 1 . . . . . 100 THR C . 27566 1 432 . 1 1 100 100 THR CA C 13 59.072 0.3 . 1 . . . . . 100 THR CA . 27566 1 433 . 1 1 100 100 THR CB C 13 73.515 0.3 . 1 . . . . . 100 THR CB . 27566 1 434 . 1 1 100 100 THR N N 15 115.940 0.3 . 1 . . . . . 100 THR N . 27566 1 435 . 1 1 101 101 GLN H H 1 9.454 0.020 . 1 . . . . . 101 GLN H . 27566 1 436 . 1 1 101 101 GLN C C 13 177.914 0.3 . 1 . . . . . 101 GLN C . 27566 1 437 . 1 1 101 101 GLN CA C 13 58.700 0.3 . 1 . . . . . 101 GLN CA . 27566 1 438 . 1 1 101 101 GLN CB C 13 26.578 0.3 . 1 . . . . . 101 GLN CB . 27566 1 439 . 1 1 101 101 GLN N N 15 124.977 0.3 . 1 . . . . . 101 GLN N . 27566 1 440 . 1 1 102 102 ALA H H 1 8.333 0.020 . 1 . . . . . 102 ALA H . 27566 1 441 . 1 1 102 102 ALA C C 13 180.866 0.3 . 1 . . . . . 102 ALA C . 27566 1 442 . 1 1 102 102 ALA CA C 13 54.989 0.3 . 1 . . . . . 102 ALA CA . 27566 1 443 . 1 1 102 102 ALA CB C 13 17.369 0.3 . 1 . . . . . 102 ALA CB . 27566 1 444 . 1 1 102 102 ALA N N 15 120.770 0.3 . 1 . . . . . 102 ALA N . 27566 1 445 . 1 1 103 103 GLY H H 1 7.756 0.020 . 1 . . . . . 103 GLY H . 27566 1 446 . 1 1 103 103 GLY C C 13 175.074 0.3 . 1 . . . . . 103 GLY C . 27566 1 447 . 1 1 103 103 GLY CA C 13 46.796 0.3 . 1 . . . . . 103 GLY CA . 27566 1 448 . 1 1 103 103 GLY N N 15 108.444 0.3 . 1 . . . . . 103 GLY N . 27566 1 449 . 1 1 104 104 VAL H H 1 8.182 0.020 . 1 . . . . . 104 VAL H . 27566 1 450 . 1 1 104 104 VAL C C 13 177.513 0.3 . 1 . . . . . 104 VAL C . 27566 1 451 . 1 1 104 104 VAL CA C 13 66.444 0.3 . 1 . . . . . 104 VAL CA . 27566 1 452 . 1 1 104 104 VAL CB C 13 30.528 0.3 . 1 . . . . . 104 VAL CB . 27566 1 453 . 1 1 104 104 VAL N N 15 122.987 0.3 . 1 . . . . . 104 VAL N . 27566 1 454 . 1 1 105 105 ARG H H 1 7.962 0.020 . 1 . . . . . 105 ARG H . 27566 1 455 . 1 1 105 105 ARG C C 13 179.048 0.3 . 1 . . . . . 105 ARG C . 27566 1 456 . 1 1 105 105 ARG CA C 13 59.463 0.3 . 1 . . . . . 105 ARG CA . 27566 1 457 . 1 1 105 105 ARG CB C 13 29.337 0.3 . 1 . . . . . 105 ARG CB . 27566 1 458 . 1 1 105 105 ARG N N 15 116.797 0.3 . 1 . . . . . 105 ARG N . 27566 1 459 . 1 1 106 106 GLU H H 1 7.493 0.020 . 1 . . . . . 106 GLU H . 27566 1 460 . 1 1 106 106 GLU C C 13 180.724 0.3 . 1 . . . . . 106 GLU C . 27566 1 461 . 1 1 106 106 GLU CA C 13 59.119 0.3 . 1 . . . . . 106 GLU CA . 27566 1 462 . 1 1 106 106 GLU CB C 13 29.156 0.3 . 1 . . . . . 106 GLU CB . 27566 1 463 . 1 1 106 106 GLU N N 15 118.776 0.3 . 1 . . . . . 106 GLU N . 27566 1 464 . 1 1 107 107 LEU H H 1 8.295 0.020 . 1 . . . . . 107 LEU H . 27566 1 465 . 1 1 107 107 LEU C C 13 178.316 0.3 . 1 . . . . . 107 LEU C . 27566 1 466 . 1 1 107 107 LEU CA C 13 57.357 0.3 . 1 . . . . . 107 LEU CA . 27566 1 467 . 1 1 107 107 LEU CB C 13 41.197 0.3 . 1 . . . . . 107 LEU CB . 27566 1 468 . 1 1 107 107 LEU N N 15 123.104 0.3 . 1 . . . . . 107 LEU N . 27566 1 469 . 1 1 108 108 ALA H H 1 8.025 0.020 . 1 . . . . . 108 ALA H . 27566 1 470 . 1 1 108 108 ALA C C 13 177.631 0.3 . 1 . . . . . 108 ALA C . 27566 1 471 . 1 1 108 108 ALA CA C 13 52.860 0.3 . 1 . . . . . 108 ALA CA . 27566 1 472 . 1 1 108 108 ALA CB C 13 17.921 0.3 . 1 . . . . . 108 ALA CB . 27566 1 473 . 1 1 108 108 ALA N N 15 117.789 0.3 . 1 . . . . . 108 ALA N . 27566 1 474 . 1 1 109 109 GLU H H 1 7.307 0.020 . 1 . . . . . 109 GLU H . 27566 1 475 . 1 1 109 109 GLU C C 13 178.174 0.3 . 1 . . . . . 109 GLU C . 27566 1 476 . 1 1 109 109 GLU CA C 13 56.198 0.3 . 1 . . . . . 109 GLU CA . 27566 1 477 . 1 1 109 109 GLU CB C 13 29.341 0.3 . 1 . . . . . 109 GLU CB . 27566 1 478 . 1 1 109 109 GLU N N 15 115.022 0.3 . 1 . . . . . 109 GLU N . 27566 1 479 . 1 1 110 110 GLU H H 1 7.571 0.020 . 1 . . . . . 110 GLU H . 27566 1 480 . 1 1 110 110 GLU C C 13 176.002 0.3 . 1 . . . . . 110 GLU C . 27566 1 481 . 1 1 110 110 GLU CA C 13 55.275 0.3 . 1 . . . . . 110 GLU CA . 27566 1 482 . 1 1 110 110 GLU CB C 13 28.586 0.3 . 1 . . . . . 110 GLU CB . 27566 1 483 . 1 1 110 110 GLU N N 15 118.927 0.3 . 1 . . . . . 110 GLU N . 27566 1 484 . 1 1 111 111 GLU H H 1 9.005 0.020 . 1 . . . . . 111 GLU H . 27566 1 485 . 1 1 111 111 GLU C C 13 177.725 0.3 . 1 . . . . . 111 GLU C . 27566 1 486 . 1 1 111 111 GLU CA C 13 57.234 0.3 . 1 . . . . . 111 GLU CA . 27566 1 487 . 1 1 111 111 GLU CB C 13 30.352 0.3 . 1 . . . . . 111 GLU CB . 27566 1 488 . 1 1 111 111 GLU N N 15 118.678 0.3 . 1 . . . . . 111 GLU N . 27566 1 489 . 1 1 112 112 ALA H H 1 7.955 0.020 . 1 . . . . . 112 ALA H . 27566 1 490 . 1 1 112 112 ALA C C 13 175.057 0.3 . 1 . . . . . 112 ALA C . 27566 1 491 . 1 1 112 112 ALA CA C 13 50.421 0.3 . 1 . . . . . 112 ALA CA . 27566 1 492 . 1 1 112 112 ALA CB C 13 21.422 0.3 . 1 . . . . . 112 ALA CB . 27566 1 493 . 1 1 112 112 ALA N N 15 120.853 0.3 . 1 . . . . . 112 ALA N . 27566 1 494 . 1 1 113 113 LEU H H 1 9.047 0.020 . 1 . . . . . 113 LEU H . 27566 1 495 . 1 1 113 113 LEU C C 13 175.789 0.3 . 1 . . . . . 113 LEU C . 27566 1 496 . 1 1 113 113 LEU CA C 13 52.713 0.3 . 1 . . . . . 113 LEU CA . 27566 1 497 . 1 1 113 113 LEU CB C 13 45.966 0.3 . 1 . . . . . 113 LEU CB . 27566 1 498 . 1 1 113 113 LEU N N 15 120.411 0.3 . 1 . . . . . 113 LEU N . 27566 1 499 . 1 1 114 114 ILE H H 1 9.114 0.020 . 1 . . . . . 114 ILE H . 27566 1 500 . 1 1 114 114 ILE C C 13 174.136 0.3 . 1 . . . . . 114 ILE C . 27566 1 501 . 1 1 114 114 ILE CA C 13 59.780 0.3 . 1 . . . . . 114 ILE CA . 27566 1 502 . 1 1 114 114 ILE CB C 13 38.720 0.3 . 1 . . . . . 114 ILE CB . 27566 1 503 . 1 1 114 114 ILE N N 15 122.891 0.3 . 1 . . . . . 114 ILE N . 27566 1 504 . 1 1 115 115 LEU H H 1 9.359 0.020 . 1 . . . . . 115 LEU H . 27566 1 505 . 1 1 115 115 LEU C C 13 175.411 0.3 . 1 . . . . . 115 LEU C . 27566 1 506 . 1 1 115 115 LEU CA C 13 52.232 0.3 . 1 . . . . . 115 LEU CA . 27566 1 507 . 1 1 115 115 LEU CB C 13 41.909 0.3 . 1 . . . . . 115 LEU CB . 27566 1 508 . 1 1 115 115 LEU N N 15 126.340 0.3 . 1 . . . . . 115 LEU N . 27566 1 509 . 1 1 116 116 ILE H H 1 9.602 0.020 . 1 . . . . . 116 ILE H . 27566 1 510 . 1 1 116 116 ILE C C 13 174.656 0.3 . 1 . . . . . 116 ILE C . 27566 1 511 . 1 1 116 116 ILE CA C 13 60.870 0.3 . 1 . . . . . 116 ILE CA . 27566 1 512 . 1 1 116 116 ILE CB C 13 37.206 0.3 . 1 . . . . . 116 ILE CB . 27566 1 513 . 1 1 116 116 ILE N N 15 123.996 0.3 . 1 . . . . . 116 ILE N . 27566 1 514 . 1 1 117 117 ALA H H 1 8.429 0.020 . 1 . . . . . 117 ALA H . 27566 1 515 . 1 1 117 117 ALA C C 13 175.624 0.3 . 1 . . . . . 117 ALA C . 27566 1 516 . 1 1 117 117 ALA CA C 13 50.972 0.3 . 1 . . . . . 117 ALA CA . 27566 1 517 . 1 1 117 117 ALA CB C 13 18.440 0.3 . 1 . . . . . 117 ALA CB . 27566 1 518 . 1 1 117 117 ALA N N 15 130.867 0.3 . 1 . . . . . 117 ALA N . 27566 1 519 . 1 1 118 118 GLY H H 1 8.270 0.020 . 1 . . . . . 118 GLY H . 27566 1 520 . 1 1 118 118 GLY C C 13 172.530 0.3 . 1 . . . . . 118 GLY C . 27566 1 521 . 1 1 118 118 GLY CA C 13 44.830 0.3 . 1 . . . . . 118 GLY CA . 27566 1 522 . 1 1 118 118 GLY N N 15 109.448 0.3 . 1 . . . . . 118 GLY N . 27566 1 523 . 1 1 119 119 ARG H H 1 8.222 0.020 . 1 . . . . . 119 ARG H . 27566 1 524 . 1 1 119 119 ARG CA C 13 55.323 0.3 . 1 . . . . . 119 ARG CA . 27566 1 525 . 1 1 119 119 ARG CB C 13 29.913 0.3 . 1 . . . . . 119 ARG CB . 27566 1 526 . 1 1 119 119 ARG N N 15 120.027 0.3 . 1 . . . . . 119 ARG N . 27566 1 527 . 1 1 122 122 GLY C C 13 174.089 0.3 . 1 . . . . . 122 GLY C . 27566 1 528 . 1 1 122 122 GLY CA C 13 44.824 0.3 . 1 . . . . . 122 GLY CA . 27566 1 529 . 1 1 123 123 ILE H H 1 7.654 0.020 . 1 . . . . . 123 ILE H . 27566 1 530 . 1 1 123 123 ILE C C 13 174.349 0.3 . 1 . . . . . 123 ILE C . 27566 1 531 . 1 1 123 123 ILE CA C 13 61.167 0.3 . 1 . . . . . 123 ILE CA . 27566 1 532 . 1 1 123 123 ILE CB C 13 37.356 0.3 . 1 . . . . . 123 ILE CB . 27566 1 533 . 1 1 123 123 ILE N N 15 120.034 0.3 . 1 . . . . . 123 ILE N . 27566 1 534 . 1 1 124 124 ASP H H 1 7.639 0.020 . 1 . . . . . 124 ASP H . 27566 1 535 . 1 1 124 124 ASP CA C 13 53.033 0.3 . 1 . . . . . 124 ASP CA . 27566 1 536 . 1 1 124 124 ASP CB C 13 41.693 0.3 . 1 . . . . . 124 ASP CB . 27566 1 537 . 1 1 124 124 ASP N N 15 126.254 0.3 . 1 . . . . . 124 ASP N . 27566 1 538 . 1 1 125 125 GLU C C 13 178.670 0.3 . 1 . . . . . 125 GLU C . 27566 1 539 . 1 1 125 125 GLU CA C 13 59.433 0.3 . 1 . . . . . 125 GLU CA . 27566 1 540 . 1 1 125 125 GLU CB C 13 28.590 0.3 . 1 . . . . . 125 GLU CB . 27566 1 541 . 1 1 126 126 ARG H H 1 8.245 0.020 . 1 . . . . . 126 ARG H . 27566 1 542 . 1 1 126 126 ARG C C 13 178.292 0.3 . 1 . . . . . 126 ARG C . 27566 1 543 . 1 1 126 126 ARG CA C 13 58.173 0.3 . 1 . . . . . 126 ARG CA . 27566 1 544 . 1 1 126 126 ARG CB C 13 28.491 0.3 . 1 . . . . . 126 ARG CB . 27566 1 545 . 1 1 126 126 ARG N N 15 120.459 0.3 . 1 . . . . . 126 ARG N . 27566 1 546 . 1 1 127 127 PHE H H 1 8.122 0.020 . 1 . . . . . 127 PHE H . 27566 1 547 . 1 1 127 127 PHE C C 13 177.560 0.3 . 1 . . . . . 127 PHE C . 27566 1 548 . 1 1 127 127 PHE CA C 13 61.213 0.3 . 1 . . . . . 127 PHE CA . 27566 1 549 . 1 1 127 127 PHE CB C 13 38.849 0.3 . 1 . . . . . 127 PHE CB . 27566 1 550 . 1 1 127 127 PHE N N 15 121.138 0.3 . 1 . . . . . 127 PHE N . 27566 1 551 . 1 1 128 128 ILE H H 1 7.732 0.020 . 1 . . . . . 128 ILE H . 27566 1 552 . 1 1 128 128 ILE C C 13 178.245 0.3 . 1 . . . . . 128 ILE C . 27566 1 553 . 1 1 128 128 ILE CA C 13 63.359 0.3 . 1 . . . . . 128 ILE CA . 27566 1 554 . 1 1 128 128 ILE CB C 13 36.680 0.3 . 1 . . . . . 128 ILE CB . 27566 1 555 . 1 1 128 128 ILE N N 15 119.150 0.3 . 1 . . . . . 128 ILE N . 27566 1 556 . 1 1 129 129 GLU H H 1 7.991 0.020 . 1 . . . . . 129 GLU H . 27566 1 557 . 1 1 129 129 GLU C C 13 178.717 0.3 . 1 . . . . . 129 GLU C . 27566 1 558 . 1 1 129 129 GLU CA C 13 58.746 0.3 . 1 . . . . . 129 GLU CA . 27566 1 559 . 1 1 129 129 GLU CB C 13 29.049 0.3 . 1 . . . . . 129 GLU CB . 27566 1 560 . 1 1 129 129 GLU N N 15 118.836 0.3 . 1 . . . . . 129 GLU N . 27566 1 561 . 1 1 130 130 GLU H H 1 7.800 0.020 . 1 . . . . . 130 GLU H . 27566 1 562 . 1 1 130 130 GLU C C 13 178.221 0.3 . 1 . . . . . 130 GLU C . 27566 1 563 . 1 1 130 130 GLU CA C 13 58.025 0.3 . 1 . . . . . 130 GLU CA . 27566 1 564 . 1 1 130 130 GLU CB C 13 29.776 0.3 . 1 . . . . . 130 GLU CB . 27566 1 565 . 1 1 130 130 GLU N N 15 116.041 0.3 . 1 . . . . . 130 GLU N . 27566 1 566 . 1 1 131 131 HIS H H 1 7.770 0.020 . 1 . . . . . 131 HIS H . 27566 1 567 . 1 1 131 131 HIS C C 13 175.482 0.3 . 1 . . . . . 131 HIS C . 27566 1 568 . 1 1 131 131 HIS CA C 13 56.857 0.3 . 1 . . . . . 131 HIS CA . 27566 1 569 . 1 1 131 131 HIS CB C 13 32.775 0.3 . 1 . . . . . 131 HIS CB . 27566 1 570 . 1 1 131 131 HIS N N 15 113.050 0.3 . 1 . . . . . 131 HIS N . 27566 1 571 . 1 1 132 132 VAL H H 1 7.635 0.020 . 1 . . . . . 132 VAL H . 27566 1 572 . 1 1 132 132 VAL C C 13 175.199 0.3 . 1 . . . . . 132 VAL C . 27566 1 573 . 1 1 132 132 VAL CA C 13 61.999 0.3 . 1 . . . . . 132 VAL CA . 27566 1 574 . 1 1 132 132 VAL CB C 13 32.157 0.3 . 1 . . . . . 132 VAL CB . 27566 1 575 . 1 1 132 132 VAL N N 15 118.591 0.3 . 1 . . . . . 132 VAL N . 27566 1 576 . 1 1 133 133 ASP H H 1 8.840 0.020 . 1 . . . . . 133 ASP H . 27566 1 577 . 1 1 133 133 ASP C C 13 176.497 0.3 . 1 . . . . . 133 ASP C . 27566 1 578 . 1 1 133 133 ASP CA C 13 57.231 0.3 . 1 . . . . . 133 ASP CA . 27566 1 579 . 1 1 133 133 ASP CB C 13 42.167 0.3 . 1 . . . . . 133 ASP CB . 27566 1 580 . 1 1 133 133 ASP N N 15 126.032 0.3 . 1 . . . . . 133 ASP N . 27566 1 581 . 1 1 134 134 GLU H H 1 7.902 0.020 . 1 . . . . . 134 GLU H . 27566 1 582 . 1 1 134 134 GLU C C 13 173.876 0.3 . 1 . . . . . 134 GLU C . 27566 1 583 . 1 1 134 134 GLU CA C 13 54.952 0.3 . 1 . . . . . 134 GLU CA . 27566 1 584 . 1 1 134 134 GLU CB C 13 34.752 0.3 . 1 . . . . . 134 GLU CB . 27566 1 585 . 1 1 134 134 GLU N N 15 116.587 0.3 . 1 . . . . . 134 GLU N . 27566 1 586 . 1 1 135 135 GLU H H 1 8.464 0.020 . 1 . . . . . 135 GLU H . 27566 1 587 . 1 1 135 135 GLU C C 13 176.167 0.3 . 1 . . . . . 135 GLU C . 27566 1 588 . 1 1 135 135 GLU CA C 13 54.687 0.3 . 1 . . . . . 135 GLU CA . 27566 1 589 . 1 1 135 135 GLU CB C 13 32.314 0.3 . 1 . . . . . 135 GLU CB . 27566 1 590 . 1 1 135 135 GLU N N 15 123.132 0.3 . 1 . . . . . 135 GLU N . 27566 1 591 . 1 1 136 136 TRP H H 1 8.502 0.020 . 1 . . . . . 136 TRP H . 27566 1 592 . 1 1 136 136 TRP C C 13 173.900 0.3 . 1 . . . . . 136 TRP C . 27566 1 593 . 1 1 136 136 TRP CA C 13 56.490 0.3 . 1 . . . . . 136 TRP CA . 27566 1 594 . 1 1 136 136 TRP CB C 13 33.526 0.3 . 1 . . . . . 136 TRP CB . 27566 1 595 . 1 1 136 136 TRP N N 15 123.477 0.3 . 1 . . . . . 136 TRP N . 27566 1 596 . 1 1 137 137 SER H H 1 9.184 0.020 . 1 . . . . . 137 SER H . 27566 1 597 . 1 1 137 137 SER C C 13 175.883 0.3 . 1 . . . . . 137 SER C . 27566 1 598 . 1 1 137 137 SER CA C 13 55.090 0.3 . 1 . . . . . 137 SER CA . 27566 1 599 . 1 1 137 137 SER CB C 13 65.976 0.3 . 1 . . . . . 137 SER CB . 27566 1 600 . 1 1 137 137 SER N N 15 116.239 0.3 . 1 . . . . . 137 SER N . 27566 1 601 . 1 1 138 138 ILE H H 1 8.737 0.020 . 1 . . . . . 138 ILE H . 27566 1 602 . 1 1 138 138 ILE C C 13 175.860 0.3 . 1 . . . . . 138 ILE C . 27566 1 603 . 1 1 138 138 ILE CA C 13 62.520 0.3 . 1 . . . . . 138 ILE CA . 27566 1 604 . 1 1 138 138 ILE CB C 13 36.412 0.3 . 1 . . . . . 138 ILE CB . 27566 1 605 . 1 1 138 138 ILE N N 15 116.711 0.3 . 1 . . . . . 138 ILE N . 27566 1 606 . 1 1 139 139 GLY H H 1 7.681 0.020 . 1 . . . . . 139 GLY H . 27566 1 607 . 1 1 139 139 GLY C C 13 171.609 0.3 . 1 . . . . . 139 GLY C . 27566 1 608 . 1 1 139 139 GLY CA C 13 45.203 0.3 . 1 . . . . . 139 GLY CA . 27566 1 609 . 1 1 139 139 GLY N N 15 108.853 0.3 . 1 . . . . . 139 GLY N . 27566 1 610 . 1 1 140 140 ASP H H 1 8.712 0.020 . 1 . . . . . 140 ASP H . 27566 1 611 . 1 1 140 140 ASP C C 13 174.939 0.3 . 1 . . . . . 140 ASP C . 27566 1 612 . 1 1 140 140 ASP CA C 13 52.978 0.3 . 1 . . . . . 140 ASP CA . 27566 1 613 . 1 1 140 140 ASP CB C 13 39.962 0.3 . 1 . . . . . 140 ASP CB . 27566 1 614 . 1 1 140 140 ASP N N 15 121.263 0.3 . 1 . . . . . 140 ASP N . 27566 1 615 . 1 1 141 141 TYR H H 1 6.873 0.020 . 1 . . . . . 141 TYR H . 27566 1 616 . 1 1 141 141 TYR C C 13 174.892 0.3 . 1 . . . . . 141 TYR C . 27566 1 617 . 1 1 141 141 TYR CA C 13 53.623 0.3 . 1 . . . . . 141 TYR CA . 27566 1 618 . 1 1 141 141 TYR CB C 13 38.821 0.3 . 1 . . . . . 141 TYR CB . 27566 1 619 . 1 1 141 141 TYR N N 15 116.549 0.3 . 1 . . . . . 141 TYR N . 27566 1 620 . 1 1 142 142 VAL H H 1 8.776 0.020 . 1 . . . . . 142 VAL H . 27566 1 621 . 1 1 142 142 VAL C C 13 175.199 0.3 . 1 . . . . . 142 VAL C . 27566 1 622 . 1 1 142 142 VAL CA C 13 63.022 0.3 . 1 . . . . . 142 VAL CA . 27566 1 623 . 1 1 142 142 VAL CB C 13 32.034 0.3 . 1 . . . . . 142 VAL CB . 27566 1 624 . 1 1 142 142 VAL N N 15 123.025 0.3 . 1 . . . . . 142 VAL N . 27566 1 625 . 1 1 143 143 LEU H H 1 7.924 0.020 . 1 . . . . . 143 LEU H . 27566 1 626 . 1 1 143 143 LEU C C 13 178.415 0.3 . 1 . . . . . 143 LEU C . 27566 1 627 . 1 1 143 143 LEU CA C 13 52.302 0.3 . 1 . . . . . 143 LEU CA . 27566 1 628 . 1 1 143 143 LEU CB C 13 43.801 0.3 . 1 . . . . . 143 LEU CB . 27566 1 629 . 1 1 143 143 LEU N N 15 126.320 0.3 . 1 . . . . . 143 LEU N . 27566 1 630 . 1 1 144 144 SER H H 1 11.336 0.020 . 1 . . . . . 144 SER H . 27566 1 631 . 1 1 144 144 SER C C 13 174.868 0.3 . 1 . . . . . 144 SER C . 27566 1 632 . 1 1 144 144 SER CA C 13 60.156 0.3 . 1 . . . . . 144 SER CA . 27566 1 633 . 1 1 144 144 SER CB C 13 62.696 0.3 . 1 . . . . . 144 SER CB . 27566 1 634 . 1 1 144 144 SER N N 15 119.213 0.3 . 1 . . . . . 144 SER N . 27566 1 635 . 1 1 145 145 GLY H H 1 7.292 0.020 . 1 . . . . . 145 GLY H . 27566 1 636 . 1 1 145 145 GLY C C 13 174.585 0.3 . 1 . . . . . 145 GLY C . 27566 1 637 . 1 1 145 145 GLY CA C 13 44.818 0.3 . 1 . . . . . 145 GLY CA . 27566 1 638 . 1 1 145 145 GLY N N 15 106.843 0.3 . 1 . . . . . 145 GLY N . 27566 1 639 . 1 1 146 146 GLY H H 1 8.696 0.020 . 1 . . . . . 146 GLY H . 27566 1 640 . 1 1 146 146 GLY C C 13 174.396 0.3 . 1 . . . . . 146 GLY C . 27566 1 641 . 1 1 146 146 GLY CA C 13 45.661 0.3 . 1 . . . . . 146 GLY CA . 27566 1 642 . 1 1 146 146 GLY N N 15 107.852 0.3 . 1 . . . . . 146 GLY N . 27566 1 643 . 1 1 147 147 GLU H H 1 9.238 0.020 . 1 . . . . . 147 GLU H . 27566 1 644 . 1 1 147 147 GLU C C 13 177.961 0.3 . 1 . . . . . 147 GLU C . 27566 1 645 . 1 1 147 147 GLU CA C 13 63.151 0.3 . 1 . . . . . 147 GLU CA . 27566 1 646 . 1 1 147 147 GLU CB C 13 28.400 0.3 . 1 . . . . . 147 GLU CB . 27566 1 647 . 1 1 147 147 GLU N N 15 125.465 0.3 . 1 . . . . . 147 GLU N . 27566 1 648 . 1 1 148 148 LEU H H 1 9.185 0.020 . 1 . . . . . 148 LEU H . 27566 1 649 . 1 1 148 148 LEU C C 13 177.443 0.3 . 1 . . . . . 148 LEU C . 27566 1 650 . 1 1 148 148 LEU CA C 13 58.890 0.3 . 1 . . . . . 148 LEU CA . 27566 1 651 . 1 1 148 148 LEU CB C 13 37.792 0.3 . 1 . . . . . 148 LEU CB . 27566 1 652 . 1 1 148 148 LEU N N 15 117.230 0.3 . 1 . . . . . 148 LEU N . 27566 1 653 . 1 1 149 149 PRO C C 13 176.285 0.3 . 1 . . . . . 149 PRO C . 27566 1 654 . 1 1 149 149 PRO CA C 13 66.323 0.3 . 1 . . . . . 149 PRO CA . 27566 1 655 . 1 1 149 149 PRO CB C 13 30.534 0.3 . 1 . . . . . 149 PRO CB . 27566 1 656 . 1 1 150 150 ALA H H 1 8.034 0.020 . 1 . . . . . 150 ALA H . 27566 1 657 . 1 1 150 150 ALA C C 13 178.481 0.3 . 1 . . . . . 150 ALA C . 27566 1 658 . 1 1 150 150 ALA CA C 13 55.102 0.3 . 1 . . . . . 150 ALA CA . 27566 1 659 . 1 1 150 150 ALA CB C 13 17.173 0.3 . 1 . . . . . 150 ALA CB . 27566 1 660 . 1 1 150 150 ALA N N 15 118.212 0.3 . 1 . . . . . 150 ALA N . 27566 1 661 . 1 1 151 151 MET H H 1 8.122 0.020 . 1 . . . . . 151 MET H . 27566 1 662 . 1 1 151 151 MET C C 13 177.017 0.3 . 1 . . . . . 151 MET C . 27566 1 663 . 1 1 151 151 MET CA C 13 60.648 0.3 . 1 . . . . . 151 MET CA . 27566 1 664 . 1 1 151 151 MET CB C 13 33.677 0.3 . 1 . . . . . 151 MET CB . 27566 1 665 . 1 1 151 151 MET N N 15 116.661 0.3 . 1 . . . . . 151 MET N . 27566 1 666 . 1 1 152 152 VAL H H 1 8.311 0.020 . 1 . . . . . 152 VAL H . 27566 1 667 . 1 1 152 152 VAL C C 13 176.167 0.3 . 1 . . . . . 152 VAL C . 27566 1 668 . 1 1 152 152 VAL CA C 13 66.330 0.3 . 1 . . . . . 152 VAL CA . 27566 1 669 . 1 1 152 152 VAL CB C 13 30.871 0.3 . 1 . . . . . 152 VAL CB . 27566 1 670 . 1 1 152 152 VAL N N 15 120.049 0.3 . 1 . . . . . 152 VAL N . 27566 1 671 . 1 1 153 153 LEU H H 1 7.849 0.020 . 1 . . . . . 153 LEU H . 27566 1 672 . 1 1 153 153 LEU C C 13 178.150 0.3 . 1 . . . . . 153 LEU C . 27566 1 673 . 1 1 153 153 LEU CA C 13 59.049 0.3 . 1 . . . . . 153 LEU CA . 27566 1 674 . 1 1 153 153 LEU CB C 13 41.186 0.3 . 1 . . . . . 153 LEU CB . 27566 1 675 . 1 1 153 153 LEU N N 15 119.060 0.3 . 1 . . . . . 153 LEU N . 27566 1 676 . 1 1 154 154 VAL H H 1 8.062 0.020 . 1 . . . . . 154 VAL H . 27566 1 677 . 1 1 154 154 VAL C C 13 178.812 0.3 . 1 . . . . . 154 VAL C . 27566 1 678 . 1 1 154 154 VAL CA C 13 67.009 0.3 . 1 . . . . . 154 VAL CA . 27566 1 679 . 1 1 154 154 VAL CB C 13 30.626 0.3 . 1 . . . . . 154 VAL CB . 27566 1 680 . 1 1 154 154 VAL N N 15 116.515 0.3 . 1 . . . . . 154 VAL N . 27566 1 681 . 1 1 155 155 ASP H H 1 8.636 0.020 . 1 . . . . . 155 ASP H . 27566 1 682 . 1 1 155 155 ASP C C 13 176.970 0.3 . 1 . . . . . 155 ASP C . 27566 1 683 . 1 1 155 155 ASP CA C 13 58.675 0.3 . 1 . . . . . 155 ASP CA . 27566 1 684 . 1 1 155 155 ASP CB C 13 42.583 0.3 . 1 . . . . . 155 ASP CB . 27566 1 685 . 1 1 155 155 ASP N N 15 124.396 0.3 . 1 . . . . . 155 ASP N . 27566 1 686 . 1 1 156 156 ALA H H 1 8.236 0.020 . 1 . . . . . 156 ALA H . 27566 1 687 . 1 1 156 156 ALA C C 13 180.701 0.3 . 1 . . . . . 156 ALA C . 27566 1 688 . 1 1 156 156 ALA CA C 13 54.920 0.3 . 1 . . . . . 156 ALA CA . 27566 1 689 . 1 1 156 156 ALA CB C 13 17.320 0.3 . 1 . . . . . 156 ALA CB . 27566 1 690 . 1 1 156 156 ALA N N 15 118.478 0.3 . 1 . . . . . 156 ALA N . 27566 1 691 . 1 1 157 157 VAL H H 1 8.204 0.020 . 1 . . . . . 157 VAL H . 27566 1 692 . 1 1 157 157 VAL C C 13 178.316 0.3 . 1 . . . . . 157 VAL C . 27566 1 693 . 1 1 157 157 VAL CA C 13 64.925 0.3 . 1 . . . . . 157 VAL CA . 27566 1 694 . 1 1 157 157 VAL CB C 13 31.213 0.3 . 1 . . . . . 157 VAL CB . 27566 1 695 . 1 1 157 157 VAL N N 15 113.559 0.3 . 1 . . . . . 157 VAL N . 27566 1 696 . 1 1 158 158 THR H H 1 8.267 0.020 . 1 . . . . . 158 THR H . 27566 1 697 . 1 1 158 158 THR C C 13 176.450 0.3 . 1 . . . . . 158 THR C . 27566 1 698 . 1 1 158 158 THR CA C 13 67.308 0.3 . 1 . . . . . 158 THR CA . 27566 1 699 . 1 1 158 158 THR CB C 13 66.454 0.3 . 1 . . . . . 158 THR CB . 27566 1 700 . 1 1 158 158 THR N N 15 118.590 0.3 . 1 . . . . . 158 THR N . 27566 1 701 . 1 1 159 159 ARG H H 1 7.448 0.020 . 1 . . . . . 159 ARG H . 27566 1 702 . 1 1 159 159 ARG C C 13 176.379 0.3 . 1 . . . . . 159 ARG C . 27566 1 703 . 1 1 159 159 ARG CA C 13 58.106 0.3 . 1 . . . . . 159 ARG CA . 27566 1 704 . 1 1 159 159 ARG CB C 13 28.977 0.3 . 1 . . . . . 159 ARG CB . 27566 1 705 . 1 1 159 159 ARG N N 15 116.072 0.3 . 1 . . . . . 159 ARG N . 27566 1 706 . 1 1 160 160 LEU H H 1 7.421 0.020 . 1 . . . . . 160 LEU H . 27566 1 707 . 1 1 160 160 LEU C C 13 178.150 0.3 . 1 . . . . . 160 LEU C . 27566 1 708 . 1 1 160 160 LEU CA C 13 54.275 0.3 . 1 . . . . . 160 LEU CA . 27566 1 709 . 1 1 160 160 LEU CB C 13 40.459 0.3 . 1 . . . . . 160 LEU CB . 27566 1 710 . 1 1 160 160 LEU N N 15 117.335 0.3 . 1 . . . . . 160 LEU N . 27566 1 711 . 1 1 161 161 LEU H H 1 7.732 0.020 . 1 . . . . . 161 LEU H . 27566 1 712 . 1 1 161 161 LEU CA C 13 53.558 0.3 . 1 . . . . . 161 LEU CA . 27566 1 713 . 1 1 161 161 LEU CB C 13 39.778 0.3 . 1 . . . . . 161 LEU CB . 27566 1 714 . 1 1 161 161 LEU N N 15 123.211 0.3 . 1 . . . . . 161 LEU N . 27566 1 715 . 1 1 162 162 PRO C C 13 177.536 0.3 . 1 . . . . . 162 PRO C . 27566 1 716 . 1 1 162 162 PRO CA C 13 63.972 0.3 . 1 . . . . . 162 PRO CA . 27566 1 717 . 1 1 162 162 PRO CB C 13 30.522 0.3 . 1 . . . . . 162 PRO CB . 27566 1 718 . 1 1 163 163 GLY H H 1 8.548 0.020 . 1 . . . . . 163 GLY H . 27566 1 719 . 1 1 163 163 GLY C C 13 175.624 0.3 . 1 . . . . . 163 GLY C . 27566 1 720 . 1 1 163 163 GLY CA C 13 45.052 0.3 . 1 . . . . . 163 GLY CA . 27566 1 721 . 1 1 163 163 GLY N N 15 110.110 0.3 . 1 . . . . . 163 GLY N . 27566 1 722 . 1 1 164 164 ALA H H 1 8.047 0.020 . 1 . . . . . 164 ALA H . 27566 1 723 . 1 1 164 164 ALA C C 13 178.056 0.3 . 1 . . . . . 164 ALA C . 27566 1 724 . 1 1 164 164 ALA CA C 13 53.865 0.3 . 1 . . . . . 164 ALA CA . 27566 1 725 . 1 1 164 164 ALA CB C 13 18.747 0.3 . 1 . . . . . 164 ALA CB . 27566 1 726 . 1 1 164 164 ALA N N 15 123.933 0.3 . 1 . . . . . 164 ALA N . 27566 1 727 . 1 1 165 165 LEU H H 1 8.067 0.020 . 1 . . . . . 165 LEU H . 27566 1 728 . 1 1 165 165 LEU C C 13 177.914 0.3 . 1 . . . . . 165 LEU C . 27566 1 729 . 1 1 165 165 LEU CA C 13 54.495 0.3 . 1 . . . . . 165 LEU CA . 27566 1 730 . 1 1 165 165 LEU CB C 13 41.158 0.3 . 1 . . . . . 165 LEU CB . 27566 1 731 . 1 1 165 165 LEU N N 15 117.146 0.3 . 1 . . . . . 165 LEU N . 27566 1 732 . 1 1 166 166 GLY H H 1 7.975 0.020 . 1 . . . . . 166 GLY H . 27566 1 733 . 1 1 166 166 GLY CA C 13 44.884 0.3 . 1 . . . . . 166 GLY CA . 27566 1 734 . 1 1 166 166 GLY N N 15 108.220 0.3 . 1 . . . . . 166 GLY N . 27566 1 stop_ save_