data_51022 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51022 _Entry.Title ; Backbone assignments of truncated form of TagA from Thermoanaerobacter italicus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-21 _Entry.Accession_date 2021-07-21 _Entry.Last_release_date 2021-07-21 _Entry.Original_release_date 2021-07-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 'Partial backbone 1H, 13C, 15N assignments of T. italicus TagA in truncated form (residues 1-195).' _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 Orlando Martinez . E. . 0000-0002-9910-9289 51022 2 Brendan Mahoney . J. . 0000-0003-4323-9276 51022 3 Robert Clubb . T. . 0000-0001-5718-3985 51022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 323 51022 '15N chemical shifts' 114 51022 '1H chemical shifts' 114 51022 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 . . 2022-02-04 2021-07-21 update BMRB 'update entry citation' 51022 1 . . 2021-12-13 2021-07-21 original author 'original release' 51022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5wb4 'Structure of apo form of truncated form of T. italicus TagA.' 51022 SP D3T4E0 'N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase' 51022 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51022 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34864059 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 101464 _Citation.Page_last 101464 _Citation.Year 2021 _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 Orlando Martinez . E. . . 51022 1 2 Brendan Mahoney . J. . . 51022 1 3 Andrew Goring . K. . . 51022 1 4 Sung-Wook Yi . . . . 51022 1 5 Denise Tran . . . . 51022 1 6 Duilio Cascio . . . . 51022 1 7 Martin Phillips . L. . . 51022 1 8 Musleh Muthana . M. . . 51022 1 9 Xi Chen . . . . 51022 1 10 Michael Jung . E. . . 51022 1 11 Joseph Loo . A. . . 51022 1 12 Robert Clubb . T. . . 51022 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Staphylococcus aureus' 51022 1 TagA 51022 1 TarA 51022 1 'X-ray crystallography' 51022 1 glycosyltransferase 51022 1 'membrane protein' 51022 1 'molecular dynamics' 51022 1 'wall teichoic acid' 51022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51022 _Assembly.ID 1 _Assembly.Name 'TiTagA dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 43266 _Assembly.Enzyme_commission_number 2.4.1.187 _Assembly.Details 'solution state of this form of TagA is predominantly dimeric' _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 TiTagA_1 1 $entity_1 . . yes native no yes . . . 51022 1 2 TiTagA_2 1 $entity_1 . . yes native no yes . . . 51022 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5wb4 . . X-ray 2.0 'identical protein construct' . 51022 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Intermediate exchange' 51022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MERLDIFGVPIDRVTMIQAV DILNNFLQENRLHIVATPNA EIVMMAQKDKEYMEILNNTD LNVPDGSGIVFASKVFKKPL PERVAGFDLMLEFIKGISSK GVKIYLLGAAAQVAEQARAN LEKLYPGVKIVGTHHGYFTE EEENKIIEEINNKGAEVLFV ALGAPKQEKWIYKNKDKLKV KIAMGVGGSFDVIAG ; _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 195 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment TagAdeltaC _Entity.Mutation C111A _Entity.EC_number 2.4.1.187 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21633.08 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'C-terminal residues 196-244 removed' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP D3T4E0 . TagA . . . . . . . . . . . . . . 51022 1 2 yes PDB 5WB4 . TagA . . . . . . . . . . . . . . 51022 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase' 51022 1 glycosyltransferase 51022 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51022 1 2 . GLU . 51022 1 3 . ARG . 51022 1 4 . LEU . 51022 1 5 . ASP . 51022 1 6 . ILE . 51022 1 7 . PHE . 51022 1 8 . GLY . 51022 1 9 . VAL . 51022 1 10 . PRO . 51022 1 11 . ILE . 51022 1 12 . ASP . 51022 1 13 . ARG . 51022 1 14 . VAL . 51022 1 15 . THR . 51022 1 16 . MET . 51022 1 17 . ILE . 51022 1 18 . GLN . 51022 1 19 . ALA . 51022 1 20 . VAL . 51022 1 21 . ASP . 51022 1 22 . ILE . 51022 1 23 . LEU . 51022 1 24 . ASN . 51022 1 25 . ASN . 51022 1 26 . PHE . 51022 1 27 . LEU . 51022 1 28 . GLN . 51022 1 29 . GLU . 51022 1 30 . ASN . 51022 1 31 . ARG . 51022 1 32 . LEU . 51022 1 33 . HIS . 51022 1 34 . ILE . 51022 1 35 . VAL . 51022 1 36 . ALA . 51022 1 37 . THR . 51022 1 38 . PRO . 51022 1 39 . ASN . 51022 1 40 . ALA . 51022 1 41 . GLU . 51022 1 42 . ILE . 51022 1 43 . VAL . 51022 1 44 . MET . 51022 1 45 . MET . 51022 1 46 . ALA . 51022 1 47 . GLN . 51022 1 48 . LYS . 51022 1 49 . ASP . 51022 1 50 . LYS . 51022 1 51 . GLU . 51022 1 52 . TYR . 51022 1 53 . MET . 51022 1 54 . GLU . 51022 1 55 . ILE . 51022 1 56 . LEU . 51022 1 57 . ASN . 51022 1 58 . ASN . 51022 1 59 . THR . 51022 1 60 . ASP . 51022 1 61 . LEU . 51022 1 62 . ASN . 51022 1 63 . VAL . 51022 1 64 . PRO . 51022 1 65 . ASP . 51022 1 66 . GLY . 51022 1 67 . SER . 51022 1 68 . GLY . 51022 1 69 . ILE . 51022 1 70 . VAL . 51022 1 71 . PHE . 51022 1 72 . ALA . 51022 1 73 . SER . 51022 1 74 . LYS . 51022 1 75 . VAL . 51022 1 76 . PHE . 51022 1 77 . LYS . 51022 1 78 . LYS . 51022 1 79 . PRO . 51022 1 80 . LEU . 51022 1 81 . PRO . 51022 1 82 . GLU . 51022 1 83 . ARG . 51022 1 84 . VAL . 51022 1 85 . ALA . 51022 1 86 . GLY . 51022 1 87 . PHE . 51022 1 88 . ASP . 51022 1 89 . LEU . 51022 1 90 . MET . 51022 1 91 . LEU . 51022 1 92 . GLU . 51022 1 93 . PHE . 51022 1 94 . ILE . 51022 1 95 . LYS . 51022 1 96 . GLY . 51022 1 97 . ILE . 51022 1 98 . SER . 51022 1 99 . SER . 51022 1 100 . LYS . 51022 1 101 . GLY . 51022 1 102 . VAL . 51022 1 103 . LYS . 51022 1 104 . ILE . 51022 1 105 . TYR . 51022 1 106 . LEU . 51022 1 107 . LEU . 51022 1 108 . GLY . 51022 1 109 . ALA . 51022 1 110 . ALA . 51022 1 111 . ALA . 51022 1 112 . GLN . 51022 1 113 . VAL . 51022 1 114 . ALA . 51022 1 115 . GLU . 51022 1 116 . GLN . 51022 1 117 . ALA . 51022 1 118 . ARG . 51022 1 119 . ALA . 51022 1 120 . ASN . 51022 1 121 . LEU . 51022 1 122 . GLU . 51022 1 123 . LYS . 51022 1 124 . LEU . 51022 1 125 . TYR . 51022 1 126 . PRO . 51022 1 127 . GLY . 51022 1 128 . VAL . 51022 1 129 . LYS . 51022 1 130 . ILE . 51022 1 131 . VAL . 51022 1 132 . GLY . 51022 1 133 . THR . 51022 1 134 . HIS . 51022 1 135 . HIS . 51022 1 136 . GLY . 51022 1 137 . TYR . 51022 1 138 . PHE . 51022 1 139 . THR . 51022 1 140 . GLU . 51022 1 141 . GLU . 51022 1 142 . GLU . 51022 1 143 . GLU . 51022 1 144 . ASN . 51022 1 145 . LYS . 51022 1 146 . ILE . 51022 1 147 . ILE . 51022 1 148 . GLU . 51022 1 149 . GLU . 51022 1 150 . ILE . 51022 1 151 . ASN . 51022 1 152 . ASN . 51022 1 153 . LYS . 51022 1 154 . GLY . 51022 1 155 . ALA . 51022 1 156 . GLU . 51022 1 157 . VAL . 51022 1 158 . LEU . 51022 1 159 . PHE . 51022 1 160 . VAL . 51022 1 161 . ALA . 51022 1 162 . LEU . 51022 1 163 . GLY . 51022 1 164 . ALA . 51022 1 165 . PRO . 51022 1 166 . LYS . 51022 1 167 . GLN . 51022 1 168 . GLU . 51022 1 169 . LYS . 51022 1 170 . TRP . 51022 1 171 . ILE . 51022 1 172 . TYR . 51022 1 173 . LYS . 51022 1 174 . ASN . 51022 1 175 . LYS . 51022 1 176 . ASP . 51022 1 177 . LYS . 51022 1 178 . LEU . 51022 1 179 . LYS . 51022 1 180 . VAL . 51022 1 181 . LYS . 51022 1 182 . ILE . 51022 1 183 . ALA . 51022 1 184 . MET . 51022 1 185 . GLY . 51022 1 186 . VAL . 51022 1 187 . GLY . 51022 1 188 . GLY . 51022 1 189 . SER . 51022 1 190 . PHE . 51022 1 191 . ASP . 51022 1 192 . VAL . 51022 1 193 . ILE . 51022 1 194 . ALA . 51022 1 195 . GLY . 51022 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 51022 1 . GLU 2 2 51022 1 . ARG 3 3 51022 1 . LEU 4 4 51022 1 . ASP 5 5 51022 1 . ILE 6 6 51022 1 . PHE 7 7 51022 1 . GLY 8 8 51022 1 . VAL 9 9 51022 1 . PRO 10 10 51022 1 . ILE 11 11 51022 1 . ASP 12 12 51022 1 . ARG 13 13 51022 1 . VAL 14 14 51022 1 . THR 15 15 51022 1 . MET 16 16 51022 1 . ILE 17 17 51022 1 . GLN 18 18 51022 1 . ALA 19 19 51022 1 . VAL 20 20 51022 1 . ASP 21 21 51022 1 . ILE 22 22 51022 1 . LEU 23 23 51022 1 . ASN 24 24 51022 1 . ASN 25 25 51022 1 . PHE 26 26 51022 1 . LEU 27 27 51022 1 . GLN 28 28 51022 1 . GLU 29 29 51022 1 . ASN 30 30 51022 1 . ARG 31 31 51022 1 . LEU 32 32 51022 1 . HIS 33 33 51022 1 . ILE 34 34 51022 1 . VAL 35 35 51022 1 . ALA 36 36 51022 1 . THR 37 37 51022 1 . PRO 38 38 51022 1 . ASN 39 39 51022 1 . ALA 40 40 51022 1 . GLU 41 41 51022 1 . ILE 42 42 51022 1 . VAL 43 43 51022 1 . MET 44 44 51022 1 . MET 45 45 51022 1 . ALA 46 46 51022 1 . GLN 47 47 51022 1 . LYS 48 48 51022 1 . ASP 49 49 51022 1 . LYS 50 50 51022 1 . GLU 51 51 51022 1 . TYR 52 52 51022 1 . MET 53 53 51022 1 . GLU 54 54 51022 1 . ILE 55 55 51022 1 . LEU 56 56 51022 1 . ASN 57 57 51022 1 . ASN 58 58 51022 1 . THR 59 59 51022 1 . ASP 60 60 51022 1 . LEU 61 61 51022 1 . ASN 62 62 51022 1 . VAL 63 63 51022 1 . PRO 64 64 51022 1 . ASP 65 65 51022 1 . GLY 66 66 51022 1 . SER 67 67 51022 1 . GLY 68 68 51022 1 . ILE 69 69 51022 1 . VAL 70 70 51022 1 . PHE 71 71 51022 1 . ALA 72 72 51022 1 . SER 73 73 51022 1 . LYS 74 74 51022 1 . VAL 75 75 51022 1 . PHE 76 76 51022 1 . LYS 77 77 51022 1 . LYS 78 78 51022 1 . PRO 79 79 51022 1 . LEU 80 80 51022 1 . PRO 81 81 51022 1 . GLU 82 82 51022 1 . ARG 83 83 51022 1 . VAL 84 84 51022 1 . ALA 85 85 51022 1 . GLY 86 86 51022 1 . PHE 87 87 51022 1 . ASP 88 88 51022 1 . LEU 89 89 51022 1 . MET 90 90 51022 1 . LEU 91 91 51022 1 . GLU 92 92 51022 1 . PHE 93 93 51022 1 . ILE 94 94 51022 1 . LYS 95 95 51022 1 . GLY 96 96 51022 1 . ILE 97 97 51022 1 . SER 98 98 51022 1 . SER 99 99 51022 1 . LYS 100 100 51022 1 . GLY 101 101 51022 1 . VAL 102 102 51022 1 . LYS 103 103 51022 1 . ILE 104 104 51022 1 . TYR 105 105 51022 1 . LEU 106 106 51022 1 . LEU 107 107 51022 1 . GLY 108 108 51022 1 . ALA 109 109 51022 1 . ALA 110 110 51022 1 . ALA 111 111 51022 1 . GLN 112 112 51022 1 . VAL 113 113 51022 1 . ALA 114 114 51022 1 . GLU 115 115 51022 1 . GLN 116 116 51022 1 . ALA 117 117 51022 1 . ARG 118 118 51022 1 . ALA 119 119 51022 1 . ASN 120 120 51022 1 . LEU 121 121 51022 1 . GLU 122 122 51022 1 . LYS 123 123 51022 1 . LEU 124 124 51022 1 . TYR 125 125 51022 1 . PRO 126 126 51022 1 . GLY 127 127 51022 1 . VAL 128 128 51022 1 . LYS 129 129 51022 1 . ILE 130 130 51022 1 . VAL 131 131 51022 1 . GLY 132 132 51022 1 . THR 133 133 51022 1 . HIS 134 134 51022 1 . HIS 135 135 51022 1 . GLY 136 136 51022 1 . TYR 137 137 51022 1 . PHE 138 138 51022 1 . THR 139 139 51022 1 . GLU 140 140 51022 1 . GLU 141 141 51022 1 . GLU 142 142 51022 1 . GLU 143 143 51022 1 . ASN 144 144 51022 1 . LYS 145 145 51022 1 . ILE 146 146 51022 1 . ILE 147 147 51022 1 . GLU 148 148 51022 1 . GLU 149 149 51022 1 . ILE 150 150 51022 1 . ASN 151 151 51022 1 . ASN 152 152 51022 1 . LYS 153 153 51022 1 . GLY 154 154 51022 1 . ALA 155 155 51022 1 . GLU 156 156 51022 1 . VAL 157 157 51022 1 . LEU 158 158 51022 1 . PHE 159 159 51022 1 . VAL 160 160 51022 1 . ALA 161 161 51022 1 . LEU 162 162 51022 1 . GLY 163 163 51022 1 . ALA 164 164 51022 1 . PRO 165 165 51022 1 . LYS 166 166 51022 1 . GLN 167 167 51022 1 . GLU 168 168 51022 1 . LYS 169 169 51022 1 . TRP 170 170 51022 1 . ILE 171 171 51022 1 . TYR 172 172 51022 1 . LYS 173 173 51022 1 . ASN 174 174 51022 1 . LYS 175 175 51022 1 . ASP 176 176 51022 1 . LYS 177 177 51022 1 . LEU 178 178 51022 1 . LYS 179 179 51022 1 . VAL 180 180 51022 1 . LYS 181 181 51022 1 . ILE 182 182 51022 1 . ALA 183 183 51022 1 . MET 184 184 51022 1 . GLY 185 185 51022 1 . VAL 186 186 51022 1 . GLY 187 187 51022 1 . GLY 188 188 51022 1 . SER 189 189 51022 1 . PHE 190 190 51022 1 . ASP 191 191 51022 1 . VAL 192 192 51022 1 . ILE 193 193 51022 1 . ALA 194 194 51022 1 . GLY 195 195 51022 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51022 _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 $entity_1 . 108150 organism . 'Thermoanaerobacter italicus' 'Thermoanaerobacter italicus' . . Bacteria . Thermoanaerobacter italicus 'DSM 9252 / Ab9' . . . . . . . . . . Thit_1850 . 51022 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51022 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pMAPLe4 . . . 51022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51022 _Sample.ID 1 _Sample.Name 'triple labeled TagAdeltaC' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'truncated T. italicus TagA construct with uniform 2H, 13C, 15N labeling' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 TiTagA '[U-99% 13C; U-99% 15N; U-70% 2H]' . . 1 $entity_1 . . 550 . . uM 50 . . . 51022 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 5 . . . 51022 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 51022 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 51022 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'TagAdeltaC conditions' _Sample_condition_list.Details 'conditions for collection of TagAdeltaC triple resonance experiments' 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 pH 6.8 0.1 pH 51022 1 pressure 1 0.1 atm 51022 1 temperature 303 3 K 51022 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51022 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51022 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51022 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51022 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51022 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51022 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51022 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51022 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details 'UCLA-DOE Core Facility 600 MHz NMR' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51022 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details 'UCLA-DOE Core Facility 800 MHz NMR' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51022 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 5 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 8 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51022 1 9 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51022 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51022 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_to_water _Chem_shift_reference.Details 'Using NMRPipe ppm calibration of water at acquisition temperature, with 1H carrier frequency centered at water resonance.' 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 water protons . . . . ppm 4.725 internal indirect 0.251449530 . . . . . 51022 1 H 1 water protons . . . . ppm 4.725 internal direct 1 . . . . . 51022 1 N 15 water protons . . . . ppm 4.725 internal indirect 0.101329118 . . . . . 51022 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51022 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TagA_backbone _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N TROSY' . . . 51022 1 3 '3D HNCO' . . . 51022 1 4 '3D HN(CA)CO' . . . 51022 1 5 '3D HNCA' . . . 51022 1 6 '3D HN(CO)CA' . . . 51022 1 8 '3D HNCACB' . . . 51022 1 9 '3D HN(CO)CACB' . . . 51022 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide protons' 1 0.075 . 51022 1 'TROSY offset' 'amide nitrogens' 15 -0.74 . 51022 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 3 $software_3 . . 51022 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLU H H 1 8.543 0.020 . 1 . . . . . 2 GLU H . 51022 1 2 . 1 . 1 2 2 GLU C C 13 175.277 0.3 . 1 . . . . . 2 GLU C . 51022 1 3 . 1 . 1 2 2 GLU CA C 13 56.294 0.3 . 1 . . . . . 2 GLU CA . 51022 1 4 . 1 . 1 2 2 GLU CB C 13 30.177 0.3 . 1 . . . . . 2 GLU CB . 51022 1 5 . 1 . 1 2 2 GLU N N 15 122.504 0.3 . 1 . . . . . 2 GLU N . 51022 1 6 . 1 . 1 3 3 ARG H H 1 8.359 0.020 . 1 . . . . . 3 ARG H . 51022 1 7 . 1 . 1 3 3 ARG C C 13 175.648 0.3 . 1 . . . . . 3 ARG C . 51022 1 8 . 1 . 1 3 3 ARG CA C 13 54.475 0.3 . 1 . . . . . 3 ARG CA . 51022 1 9 . 1 . 1 3 3 ARG CB C 13 31.752 0.3 . 1 . . . . . 3 ARG CB . 51022 1 10 . 1 . 1 3 3 ARG N N 15 121.502 0.3 . 1 . . . . . 3 ARG N . 51022 1 11 . 1 . 1 4 4 LEU H H 1 9.050 0.020 . 1 . . . . . 4 LEU H . 51022 1 12 . 1 . 1 4 4 LEU C C 13 174.873 0.3 . 1 . . . . . 4 LEU C . 51022 1 13 . 1 . 1 4 4 LEU CA C 13 53.224 0.3 . 1 . . . . . 4 LEU CA . 51022 1 14 . 1 . 1 4 4 LEU CB C 13 43.324 0.3 . 1 . . . . . 4 LEU CB . 51022 1 15 . 1 . 1 4 4 LEU N N 15 123.951 0.3 . 1 . . . . . 4 LEU N . 51022 1 16 . 1 . 1 11 11 ILE H H 1 9.091 0.020 . 1 . . . . . 11 ILE H . 51022 1 17 . 1 . 1 11 11 ILE C C 13 175.818 0.3 . 1 . . . . . 11 ILE C . 51022 1 18 . 1 . 1 11 11 ILE CA C 13 57.727 0.3 . 1 . . . . . 11 ILE CA . 51022 1 19 . 1 . 1 11 11 ILE CB C 13 37.690 0.3 . 1 . . . . . 11 ILE CB . 51022 1 20 . 1 . 1 11 11 ILE N N 15 122.763 0.3 . 1 . . . . . 11 ILE N . 51022 1 21 . 1 . 1 12 12 ASP H H 1 8.831 0.020 . 1 . . . . . 12 ASP H . 51022 1 22 . 1 . 1 12 12 ASP C C 13 174.321 0.3 . 1 . . . . . 12 ASP C . 51022 1 23 . 1 . 1 12 12 ASP CA C 13 56.363 0.3 . 1 . . . . . 12 ASP CA . 51022 1 24 . 1 . 1 12 12 ASP CB C 13 42.355 0.3 . 1 . . . . . 12 ASP CB . 51022 1 25 . 1 . 1 12 12 ASP N N 15 127.031 0.3 . 1 . . . . . 12 ASP N . 51022 1 26 . 1 . 1 13 13 ARG H H 1 8.434 0.020 . 1 . . . . . 13 ARG H . 51022 1 27 . 1 . 1 13 13 ARG C C 13 174.438 0.3 . 1 . . . . . 13 ARG C . 51022 1 28 . 1 . 1 13 13 ARG CA C 13 54.680 0.3 . 1 . . . . . 13 ARG CA . 51022 1 29 . 1 . 1 13 13 ARG CB C 13 28.056 0.3 . 1 . . . . . 13 ARG CB . 51022 1 30 . 1 . 1 13 13 ARG N N 15 123.097 0.3 . 1 . . . . . 13 ARG N . 51022 1 31 . 1 . 1 14 14 VAL H H 1 7.427 0.020 . 1 . . . . . 14 VAL H . 51022 1 32 . 1 . 1 14 14 VAL C C 13 175.149 0.3 . 1 . . . . . 14 VAL C . 51022 1 33 . 1 . 1 14 14 VAL CA C 13 57.750 0.3 . 1 . . . . . 14 VAL CA . 51022 1 34 . 1 . 1 14 14 VAL CB C 13 34.418 0.3 . 1 . . . . . 14 VAL CB . 51022 1 35 . 1 . 1 14 14 VAL N N 15 115.490 0.3 . 1 . . . . . 14 VAL N . 51022 1 36 . 1 . 1 15 15 THR H H 1 7.989 0.020 . 1 . . . . . 15 THR H . 51022 1 37 . 1 . 1 15 15 THR C C 13 175.214 0.3 . 1 . . . . . 15 THR C . 51022 1 38 . 1 . 1 15 15 THR CA C 13 59.456 0.3 . 1 . . . . . 15 THR CA . 51022 1 39 . 1 . 1 15 15 THR CB C 13 70.225 0.3 . 1 . . . . . 15 THR CB . 51022 1 40 . 1 . 1 15 15 THR N N 15 110.110 0.3 . 1 . . . . . 15 THR N . 51022 1 41 . 1 . 1 16 16 MET H H 1 9.133 0.020 . 1 . . . . . 16 MET H . 51022 1 42 . 1 . 1 16 16 MET CA C 13 59.198 0.3 . 1 . . . . . 16 MET CA . 51022 1 43 . 1 . 1 16 16 MET CB C 13 29.995 0.3 . 1 . . . . . 16 MET CB . 51022 1 44 . 1 . 1 16 16 MET N N 15 120.908 0.3 . 1 . . . . . 16 MET N . 51022 1 45 . 1 . 1 19 19 ALA H H 1 8.793 0.020 . 1 . . . . . 19 ALA H . 51022 1 46 . 1 . 1 19 19 ALA CA C 13 55.021 0.3 . 1 . . . . . 19 ALA CA . 51022 1 47 . 1 . 1 19 19 ALA CB C 13 17.332 0.3 . 1 . . . . . 19 ALA CB . 51022 1 48 . 1 . 1 19 19 ALA N N 15 124.268 0.3 . 1 . . . . . 19 ALA N . 51022 1 49 . 1 . 1 20 20 VAL H H 1 8.150 0.020 . 1 . . . . . 20 VAL H . 51022 1 50 . 1 . 1 20 20 VAL C C 13 177.602 0.3 . 1 . . . . . 20 VAL C . 51022 1 51 . 1 . 1 20 20 VAL CA C 13 66.984 0.3 . 1 . . . . . 20 VAL CA . 51022 1 52 . 1 . 1 20 20 VAL CB C 13 30.904 0.3 . 1 . . . . . 20 VAL CB . 51022 1 53 . 1 . 1 20 20 VAL N N 15 117.581 0.3 . 1 . . . . . 20 VAL N . 51022 1 54 . 1 . 1 21 21 ASP H H 1 7.638 0.020 . 1 . . . . . 21 ASP H . 51022 1 55 . 1 . 1 21 21 ASP C C 13 178.961 0.3 . 1 . . . . . 21 ASP C . 51022 1 56 . 1 . 1 21 21 ASP CA C 13 57.454 0.3 . 1 . . . . . 21 ASP CA . 51022 1 57 . 1 . 1 21 21 ASP CB C 13 40.113 0.3 . 1 . . . . . 21 ASP CB . 51022 1 58 . 1 . 1 21 21 ASP N N 15 120.216 0.3 . 1 . . . . . 21 ASP N . 51022 1 59 . 1 . 1 22 22 ILE H H 1 8.050 0.020 . 1 . . . . . 22 ILE H . 51022 1 60 . 1 . 1 22 22 ILE C C 13 177.549 0.3 . 1 . . . . . 22 ILE C . 51022 1 61 . 1 . 1 22 22 ILE CA C 13 58.114 0.3 . 1 . . . . . 22 ILE CA . 51022 1 62 . 1 . 1 22 22 ILE CB C 13 36.841 0.3 . 1 . . . . . 22 ILE CB . 51022 1 63 . 1 . 1 22 22 ILE N N 15 121.687 0.3 . 1 . . . . . 22 ILE N . 51022 1 64 . 1 . 1 26 26 PHE H H 1 8.513 0.020 . 1 . . . . . 26 PHE H . 51022 1 65 . 1 . 1 26 26 PHE C C 13 177.814 0.3 . 1 . . . . . 26 PHE C . 51022 1 66 . 1 . 1 26 26 PHE CA C 13 56.112 0.3 . 1 . . . . . 26 PHE CA . 51022 1 67 . 1 . 1 26 26 PHE CB C 13 35.690 0.3 . 1 . . . . . 26 PHE CB . 51022 1 68 . 1 . 1 26 26 PHE N N 15 122.006 0.3 . 1 . . . . . 26 PHE N . 51022 1 69 . 1 . 1 27 27 LEU H H 1 7.297 0.020 . 1 . . . . . 27 LEU H . 51022 1 70 . 1 . 1 27 27 LEU C C 13 177.389 0.3 . 1 . . . . . 27 LEU C . 51022 1 71 . 1 . 1 27 27 LEU CA C 13 56.408 0.3 . 1 . . . . . 27 LEU CA . 51022 1 72 . 1 . 1 27 27 LEU CB C 13 40.779 0.3 . 1 . . . . . 27 LEU CB . 51022 1 73 . 1 . 1 27 27 LEU N N 15 113.598 0.3 . 1 . . . . . 27 LEU N . 51022 1 74 . 1 . 1 28 28 GLN H H 1 7.598 0.020 . 1 . . . . . 28 GLN H . 51022 1 75 . 1 . 1 28 28 GLN C C 13 175.447 0.3 . 1 . . . . . 28 GLN C . 51022 1 76 . 1 . 1 28 28 GLN CA C 13 54.884 0.3 . 1 . . . . . 28 GLN CA . 51022 1 77 . 1 . 1 28 28 GLN CB C 13 28.177 0.3 . 1 . . . . . 28 GLN CB . 51022 1 78 . 1 . 1 28 28 GLN N N 15 114.414 0.3 . 1 . . . . . 28 GLN N . 51022 1 79 . 1 . 1 29 29 GLU H H 1 7.626 0.020 . 1 . . . . . 29 GLU H . 51022 1 80 . 1 . 1 29 29 GLU C C 13 177.591 0.3 . 1 . . . . . 29 GLU C . 51022 1 81 . 1 . 1 29 29 GLU CA C 13 54.293 0.3 . 1 . . . . . 29 GLU CA . 51022 1 82 . 1 . 1 29 29 GLU CB C 13 31.691 0.3 . 1 . . . . . 29 GLU CB . 51022 1 83 . 1 . 1 29 29 GLU N N 15 120.351 0.3 . 1 . . . . . 29 GLU N . 51022 1 84 . 1 . 1 31 31 ARG H H 1 8.441 0.020 . 1 . . . . . 31 ARG H . 51022 1 85 . 1 . 1 31 31 ARG C C 13 172.835 0.3 . 1 . . . . . 31 ARG C . 51022 1 86 . 1 . 1 31 31 ARG CA C 13 54.452 0.3 . 1 . . . . . 31 ARG CA . 51022 1 87 . 1 . 1 31 31 ARG CB C 13 30.783 0.3 . 1 . . . . . 31 ARG CB . 51022 1 88 . 1 . 1 31 31 ARG N N 15 119.832 0.3 . 1 . . . . . 31 ARG N . 51022 1 89 . 1 . 1 32 32 LEU H H 1 8.113 0.020 . 1 . . . . . 32 LEU H . 51022 1 90 . 1 . 1 32 32 LEU C C 13 176.646 0.3 . 1 . . . . . 32 LEU C . 51022 1 91 . 1 . 1 32 32 LEU CA C 13 56.272 0.3 . 1 . . . . . 32 LEU CA . 51022 1 92 . 1 . 1 32 32 LEU CB C 13 40.901 0.3 . 1 . . . . . 32 LEU CB . 51022 1 93 . 1 . 1 32 32 LEU N N 15 119.727 0.3 . 1 . . . . . 32 LEU N . 51022 1 94 . 1 . 1 33 33 HIS H H 1 7.769 0.020 . 1 . . . . . 33 HIS H . 51022 1 95 . 1 . 1 33 33 HIS C C 13 173.270 0.3 . 1 . . . . . 33 HIS C . 51022 1 96 . 1 . 1 33 33 HIS CA C 13 53.611 0.3 . 1 . . . . . 33 HIS CA . 51022 1 97 . 1 . 1 33 33 HIS CB C 13 28.905 0.3 . 1 . . . . . 33 HIS CB . 51022 1 98 . 1 . 1 33 33 HIS N N 15 124.248 0.3 . 1 . . . . . 33 HIS N . 51022 1 99 . 1 . 1 34 34 ILE H H 1 9.715 0.020 . 1 . . . . . 34 ILE H . 51022 1 100 . 1 . 1 34 34 ILE C C 13 175.086 0.3 . 1 . . . . . 34 ILE C . 51022 1 101 . 1 . 1 34 34 ILE CA C 13 61.275 0.3 . 1 . . . . . 34 ILE CA . 51022 1 102 . 1 . 1 34 34 ILE CB C 13 39.251 0.3 . 1 . . . . . 34 ILE CB . 51022 1 103 . 1 . 1 34 34 ILE N N 15 124.693 0.3 . 1 . . . . . 34 ILE N . 51022 1 104 . 1 . 1 35 35 VAL H H 1 8.626 0.020 . 1 . . . . . 35 VAL H . 51022 1 105 . 1 . 1 35 35 VAL C C 13 174.056 0.3 . 1 . . . . . 35 VAL C . 51022 1 106 . 1 . 1 35 35 VAL CA C 13 59.956 0.3 . 1 . . . . . 35 VAL CA . 51022 1 107 . 1 . 1 35 35 VAL CB C 13 34.054 0.3 . 1 . . . . . 35 VAL CB . 51022 1 108 . 1 . 1 35 35 VAL N N 15 128.812 0.3 . 1 . . . . . 35 VAL N . 51022 1 109 . 1 . 1 36 36 ALA H H 1 9.509 0.020 . 1 . . . . . 36 ALA H . 51022 1 110 . 1 . 1 36 36 ALA C C 13 176.827 0.3 . 1 . . . . . 36 ALA C . 51022 1 111 . 1 . 1 36 36 ALA CA C 13 49.721 0.3 . 1 . . . . . 36 ALA CA . 51022 1 112 . 1 . 1 36 36 ALA CB C 13 21.222 0.3 . 1 . . . . . 36 ALA CB . 51022 1 113 . 1 . 1 36 36 ALA N N 15 128.292 0.3 . 1 . . . . . 36 ALA N . 51022 1 114 . 1 . 1 37 37 THR H H 1 9.228 0.020 . 1 . . . . . 37 THR H . 51022 1 115 . 1 . 1 37 37 THR CA C 13 55.037 0.3 . 1 . . . . . 37 THR CA . 51022 1 116 . 1 . 1 37 37 THR CB C 13 69.195 0.3 . 1 . . . . . 37 THR CB . 51022 1 117 . 1 . 1 37 37 THR N N 15 108.700 0.3 . 1 . . . . . 37 THR N . 51022 1 118 . 1 . 1 46 46 ALA H H 1 8.293 0.020 . 1 . . . . . 46 ALA H . 51022 1 119 . 1 . 1 46 46 ALA CA C 13 54.338 0.3 . 1 . . . . . 46 ALA CA . 51022 1 120 . 1 . 1 46 46 ALA CB C 13 17.030 0.3 . 1 . . . . . 46 ALA CB . 51022 1 121 . 1 . 1 46 46 ALA N N 15 120.730 0.3 . 1 . . . . . 46 ALA N . 51022 1 122 . 1 . 1 47 47 GLN H H 1 7.622 0.020 . 1 . . . . . 47 GLN H . 51022 1 123 . 1 . 1 47 47 GLN C C 13 177.188 0.3 . 1 . . . . . 47 GLN C . 51022 1 124 . 1 . 1 47 47 GLN CA C 13 56.704 0.3 . 1 . . . . . 47 GLN CA . 51022 1 125 . 1 . 1 47 47 GLN CB C 13 27.758 0.3 . 1 . . . . . 47 GLN CB . 51022 1 126 . 1 . 1 47 47 GLN N N 15 112.510 0.3 . 1 . . . . . 47 GLN N . 51022 1 127 . 1 . 1 48 48 LYS H H 1 7.105 0.020 . 1 . . . . . 48 LYS H . 51022 1 128 . 1 . 1 48 48 LYS CA C 13 55.089 0.3 . 1 . . . . . 48 LYS CA . 51022 1 129 . 1 . 1 48 48 LYS CB C 13 32.721 0.3 . 1 . . . . . 48 LYS CB . 51022 1 130 . 1 . 1 48 48 LYS N N 15 113.375 0.3 . 1 . . . . . 48 LYS N . 51022 1 131 . 1 . 1 49 49 ASP H H 1 7.242 0.020 . 1 . . . . . 49 ASP H . 51022 1 132 . 1 . 1 49 49 ASP CA C 13 52.132 0.3 . 1 . . . . . 49 ASP CA . 51022 1 133 . 1 . 1 49 49 ASP CB C 13 40.961 0.3 . 1 . . . . . 49 ASP CB . 51022 1 134 . 1 . 1 49 49 ASP N N 15 119.832 0.3 . 1 . . . . . 49 ASP N . 51022 1 135 . 1 . 1 50 50 LYS H H 1 8.667 0.020 . 1 . . . . . 50 LYS H . 51022 1 136 . 1 . 1 50 50 LYS C C 13 179.258 0.3 . 1 . . . . . 50 LYS C . 51022 1 137 . 1 . 1 50 50 LYS CA C 13 58.705 0.3 . 1 . . . . . 50 LYS CA . 51022 1 138 . 1 . 1 50 50 LYS CB C 13 31.631 0.3 . 1 . . . . . 50 LYS CB . 51022 1 139 . 1 . 1 50 50 LYS N N 15 125.472 0.3 . 1 . . . . . 50 LYS N . 51022 1 140 . 1 . 1 51 51 GLU H H 1 8.085 0.020 . 1 . . . . . 51 GLU H . 51022 1 141 . 1 . 1 51 51 GLU C C 13 178.483 0.3 . 1 . . . . . 51 GLU C . 51022 1 142 . 1 . 1 51 51 GLU CA C 13 58.663 0.3 . 1 . . . . . 51 GLU CA . 51022 1 143 . 1 . 1 51 51 GLU CB C 13 29.086 0.3 . 1 . . . . . 51 GLU CB . 51022 1 144 . 1 . 1 51 51 GLU N N 15 120.092 0.3 . 1 . . . . . 51 GLU N . 51022 1 145 . 1 . 1 52 52 TYR H H 1 7.865 0.020 . 1 . . . . . 52 TYR H . 51022 1 146 . 1 . 1 52 52 TYR C C 13 177.156 0.3 . 1 . . . . . 52 TYR C . 51022 1 147 . 1 . 1 52 52 TYR CA C 13 57.773 0.3 . 1 . . . . . 52 TYR CA . 51022 1 148 . 1 . 1 52 52 TYR CB C 13 37.811 0.3 . 1 . . . . . 52 TYR CB . 51022 1 149 . 1 . 1 52 52 TYR N N 15 121.131 0.3 . 1 . . . . . 52 TYR N . 51022 1 150 . 1 . 1 53 53 MET H H 1 8.420 0.020 . 1 . . . . . 53 MET H . 51022 1 151 . 1 . 1 53 53 MET C C 13 178.579 0.3 . 1 . . . . . 53 MET C . 51022 1 152 . 1 . 1 53 53 MET CA C 13 58.455 0.3 . 1 . . . . . 53 MET CA . 51022 1 153 . 1 . 1 53 53 MET CB C 13 30.662 0.3 . 1 . . . . . 53 MET CB . 51022 1 154 . 1 . 1 53 53 MET N N 15 116.975 0.3 . 1 . . . . . 53 MET N . 51022 1 155 . 1 . 1 54 54 GLU H H 1 7.989 0.020 . 1 . . . . . 54 GLU H . 51022 1 156 . 1 . 1 54 54 GLU C C 13 180.054 0.3 . 1 . . . . . 54 GLU C . 51022 1 157 . 1 . 1 54 54 GLU CA C 13 59.297 0.3 . 1 . . . . . 54 GLU CA . 51022 1 158 . 1 . 1 54 54 GLU CB C 13 28.299 0.3 . 1 . . . . . 54 GLU CB . 51022 1 159 . 1 . 1 54 54 GLU N N 15 120.129 0.3 . 1 . . . . . 54 GLU N . 51022 1 160 . 1 . 1 55 55 ILE H H 1 7.995 0.020 . 1 . . . . . 55 ILE H . 51022 1 161 . 1 . 1 55 55 ILE C C 13 178.961 0.3 . 1 . . . . . 55 ILE C . 51022 1 162 . 1 . 1 55 55 ILE CA C 13 66.120 0.3 . 1 . . . . . 55 ILE CA . 51022 1 163 . 1 . 1 55 55 ILE CB C 13 36.963 0.3 . 1 . . . . . 55 ILE CB . 51022 1 164 . 1 . 1 55 55 ILE N N 15 121.910 0.3 . 1 . . . . . 55 ILE N . 51022 1 165 . 1 . 1 56 56 LEU H H 1 8.098 0.020 . 1 . . . . . 56 LEU H . 51022 1 166 . 1 . 1 56 56 LEU C C 13 177.910 0.3 . 1 . . . . . 56 LEU C . 51022 1 167 . 1 . 1 56 56 LEU CA C 13 56.590 0.3 . 1 . . . . . 56 LEU CA . 51022 1 168 . 1 . 1 56 56 LEU CB C 13 40.961 0.3 . 1 . . . . . 56 LEU CB . 51022 1 169 . 1 . 1 56 56 LEU N N 15 116.344 0.3 . 1 . . . . . 56 LEU N . 51022 1 170 . 1 . 1 57 57 ASN H H 1 7.564 0.020 . 1 . . . . . 57 ASN H . 51022 1 171 . 1 . 1 57 57 ASN C C 13 174.364 0.3 . 1 . . . . . 57 ASN C . 51022 1 172 . 1 . 1 57 57 ASN CA C 13 54.816 0.3 . 1 . . . . . 57 ASN CA . 51022 1 173 . 1 . 1 57 57 ASN CB C 13 40.508 0.3 . 1 . . . . . 57 ASN CB . 51022 1 174 . 1 . 1 57 57 ASN N N 15 117.160 0.3 . 1 . . . . . 57 ASN N . 51022 1 175 . 1 . 1 58 58 ASN H H 1 8.256 0.020 . 1 . . . . . 58 ASN H . 51022 1 176 . 1 . 1 58 58 ASN C C 13 174.534 0.3 . 1 . . . . . 58 ASN C . 51022 1 177 . 1 . 1 58 58 ASN CA C 13 53.770 0.3 . 1 . . . . . 58 ASN CA . 51022 1 178 . 1 . 1 58 58 ASN CB C 13 41.264 0.3 . 1 . . . . . 58 ASN CB . 51022 1 179 . 1 . 1 58 58 ASN N N 15 119.461 0.3 . 1 . . . . . 58 ASN N . 51022 1 180 . 1 . 1 59 59 THR H H 1 7.543 0.020 . 1 . . . . . 59 THR H . 51022 1 181 . 1 . 1 59 59 THR C C 13 174.428 0.3 . 1 . . . . . 59 THR C . 51022 1 182 . 1 . 1 59 59 THR CA C 13 61.412 0.3 . 1 . . . . . 59 THR CA . 51022 1 183 . 1 . 1 59 59 THR CB C 13 68.346 0.3 . 1 . . . . . 59 THR CB . 51022 1 184 . 1 . 1 59 59 THR N N 15 110.703 0.3 . 1 . . . . . 59 THR N . 51022 1 185 . 1 . 1 60 60 ASP H H 1 8.893 0.020 . 1 . . . . . 60 ASP H . 51022 1 186 . 1 . 1 60 60 ASP CA C 13 56.567 0.3 . 1 . . . . . 60 ASP CA . 51022 1 187 . 1 . 1 60 60 ASP CB C 13 43.445 0.3 . 1 . . . . . 60 ASP CB . 51022 1 188 . 1 . 1 60 60 ASP N N 15 119.349 0.3 . 1 . . . . . 60 ASP N . 51022 1 189 . 1 . 1 61 61 LEU H H 1 7.365 0.020 . 1 . . . . . 61 LEU H . 51022 1 190 . 1 . 1 61 61 LEU C C 13 172.194 0.3 . 1 . . . . . 61 LEU C . 51022 1 191 . 1 . 1 61 61 LEU CA C 13 54.907 0.3 . 1 . . . . . 61 LEU CA . 51022 1 192 . 1 . 1 61 61 LEU CB C 13 44.718 0.3 . 1 . . . . . 61 LEU CB . 51022 1 193 . 1 . 1 61 61 LEU N N 15 118.125 0.3 . 1 . . . . . 61 LEU N . 51022 1 194 . 1 . 1 62 62 ASN H H 1 10.098 0.020 . 1 . . . . . 62 ASN H . 51022 1 195 . 1 . 1 62 62 ASN CA C 13 50.131 0.3 . 1 . . . . . 62 ASN CA . 51022 1 196 . 1 . 1 62 62 ASN CB C 13 39.069 0.3 . 1 . . . . . 62 ASN CB . 51022 1 197 . 1 . 1 62 62 ASN N N 15 128.181 0.3 . 1 . . . . . 62 ASN N . 51022 1 198 . 1 . 1 100 100 LYS H H 1 7.355 0.020 . 1 . . . . . 100 LYS H . 51022 1 199 . 1 . 1 100 100 LYS C C 13 177.485 0.3 . 1 . . . . . 100 LYS C . 51022 1 200 . 1 . 1 100 100 LYS CA C 13 55.658 0.3 . 1 . . . . . 100 LYS CA . 51022 1 201 . 1 . 1 100 100 LYS CB C 13 33.812 0.3 . 1 . . . . . 100 LYS CB . 51022 1 202 . 1 . 1 100 100 LYS N N 15 118.596 0.3 . 1 . . . . . 100 LYS N . 51022 1 203 . 1 . 1 101 101 GLY H H 1 8.119 0.020 . 1 . . . . . 101 GLY H . 51022 1 204 . 1 . 1 101 101 GLY CA C 13 46.105 0.3 . 1 . . . . . 101 GLY CA . 51022 1 205 . 1 . 1 101 101 GLY N N 15 107.995 0.3 . 1 . . . . . 101 GLY N . 51022 1 206 . 1 . 1 102 102 VAL H H 1 6.406 0.020 . 1 . . . . . 102 VAL H . 51022 1 207 . 1 . 1 102 102 VAL C C 13 175.670 0.3 . 1 . . . . . 102 VAL C . 51022 1 208 . 1 . 1 102 102 VAL CA C 13 62.276 0.3 . 1 . . . . . 102 VAL CA . 51022 1 209 . 1 . 1 102 102 VAL CB C 13 32.237 0.3 . 1 . . . . . 102 VAL CB . 51022 1 210 . 1 . 1 102 102 VAL N N 15 119.127 0.3 . 1 . . . . . 102 VAL N . 51022 1 211 . 1 . 1 103 103 LYS H H 1 9.009 0.020 . 1 . . . . . 103 LYS H . 51022 1 212 . 1 . 1 103 103 LYS C C 13 177.655 0.3 . 1 . . . . . 103 LYS C . 51022 1 213 . 1 . 1 103 103 LYS CA C 13 57.181 0.3 . 1 . . . . . 103 LYS CA . 51022 1 214 . 1 . 1 103 103 LYS CB C 13 33.630 0.3 . 1 . . . . . 103 LYS CB . 51022 1 215 . 1 . 1 103 103 LYS N N 15 127.253 0.3 . 1 . . . . . 103 LYS N . 51022 1 216 . 1 . 1 104 104 ILE H H 1 9.256 0.020 . 1 . . . . . 104 ILE H . 51022 1 217 . 1 . 1 104 104 ILE C C 13 173.854 0.3 . 1 . . . . . 104 ILE C . 51022 1 218 . 1 . 1 104 104 ILE CA C 13 59.797 0.3 . 1 . . . . . 104 ILE CA . 51022 1 219 . 1 . 1 104 104 ILE CB C 13 41.749 0.3 . 1 . . . . . 104 ILE CB . 51022 1 220 . 1 . 1 104 104 ILE N N 15 125.806 0.3 . 1 . . . . . 104 ILE N . 51022 1 221 . 1 . 1 105 105 TYR H H 1 9.139 0.020 . 1 . . . . . 105 TYR H . 51022 1 222 . 1 . 1 105 105 TYR C C 13 173.918 0.3 . 1 . . . . . 105 TYR C . 51022 1 223 . 1 . 1 105 105 TYR CA C 13 55.930 0.3 . 1 . . . . . 105 TYR CA . 51022 1 224 . 1 . 1 105 105 TYR CB C 13 42.597 0.3 . 1 . . . . . 105 TYR CB . 51022 1 225 . 1 . 1 105 105 TYR N N 15 128.255 0.3 . 1 . . . . . 105 TYR N . 51022 1 226 . 1 . 1 106 106 LEU H H 1 7.331 0.020 . 1 . . . . . 106 LEU H . 51022 1 227 . 1 . 1 106 106 LEU C C 13 172.391 0.3 . 1 . . . . . 106 LEU C . 51022 1 228 . 1 . 1 106 106 LEU CA C 13 53.315 0.3 . 1 . . . . . 106 LEU CA . 51022 1 229 . 1 . 1 106 106 LEU CB C 13 40.840 0.3 . 1 . . . . . 106 LEU CB . 51022 1 230 . 1 . 1 106 106 LEU N N 15 125.621 0.3 . 1 . . . . . 106 LEU N . 51022 1 231 . 1 . 1 107 107 LEU H H 1 9.071 0.020 . 1 . . . . . 107 LEU H . 51022 1 232 . 1 . 1 107 107 LEU C C 13 174.077 0.3 . 1 . . . . . 107 LEU C . 51022 1 233 . 1 . 1 107 107 LEU CA C 13 52.542 0.3 . 1 . . . . . 107 LEU CA . 51022 1 234 . 1 . 1 107 107 LEU CB C 13 46.475 0.3 . 1 . . . . . 107 LEU CB . 51022 1 235 . 1 . 1 107 107 LEU N N 15 125.101 0.3 . 1 . . . . . 107 LEU N . 51022 1 236 . 1 . 1 108 108 GLY H H 1 9.598 0.020 . 1 . . . . . 108 GLY H . 51022 1 237 . 1 . 1 108 108 GLY C C 13 170.606 0.3 . 1 . . . . . 108 GLY C . 51022 1 238 . 1 . 1 108 108 GLY CA C 13 44.331 0.3 . 1 . . . . . 108 GLY CA . 51022 1 239 . 1 . 1 108 108 GLY N N 15 113.598 0.3 . 1 . . . . . 108 GLY N . 51022 1 240 . 1 . 1 109 109 ALA H H 1 7.660 0.020 . 1 . . . . . 109 ALA H . 51022 1 241 . 1 . 1 109 109 ALA CA C 13 52.997 0.3 . 1 . . . . . 109 ALA CA . 51022 1 242 . 1 . 1 109 109 ALA CB C 13 20.864 0.3 . 1 . . . . . 109 ALA CB . 51022 1 243 . 1 . 1 109 109 ALA N N 15 113.635 0.3 . 1 . . . . . 109 ALA N . 51022 1 244 . 1 . 1 110 110 ALA H H 1 8.406 0.020 . 1 . . . . . 110 ALA H . 51022 1 245 . 1 . 1 110 110 ALA CA C 13 51.882 0.3 . 1 . . . . . 110 ALA CA . 51022 1 246 . 1 . 1 110 110 ALA CB C 13 18.968 0.3 . 1 . . . . . 110 ALA CB . 51022 1 247 . 1 . 1 110 110 ALA N N 15 119.760 0.3 . 1 . . . . . 110 ALA N . 51022 1 248 . 1 . 1 111 111 ALA H H 1 8.865 0.020 . 1 . . . . . 111 ALA H . 51022 1 249 . 1 . 1 111 111 ALA CA C 13 55.225 0.3 . 1 . . . . . 111 ALA CA . 51022 1 250 . 1 . 1 111 111 ALA CB C 13 18.120 0.3 . 1 . . . . . 111 ALA CB . 51022 1 251 . 1 . 1 111 111 ALA N N 15 124.322 0.3 . 1 . . . . . 111 ALA N . 51022 1 252 . 1 . 1 112 112 GLN H H 1 8.674 0.020 . 1 . . . . . 112 GLN H . 51022 1 253 . 1 . 1 112 112 GLN C C 13 177.336 0.3 . 1 . . . . . 112 GLN C . 51022 1 254 . 1 . 1 112 112 GLN CA C 13 58.773 0.3 . 1 . . . . . 112 GLN CA . 51022 1 255 . 1 . 1 112 112 GLN CB C 13 27.390 0.3 . 1 . . . . . 112 GLN CB . 51022 1 256 . 1 . 1 112 112 GLN N N 15 114.934 0.3 . 1 . . . . . 112 GLN N . 51022 1 257 . 1 . 1 113 113 VAL H H 1 7.763 0.020 . 1 . . . . . 113 VAL H . 51022 1 258 . 1 . 1 113 113 VAL C C 13 180.341 0.3 . 1 . . . . . 113 VAL C . 51022 1 259 . 1 . 1 113 113 VAL CA C 13 66.643 0.3 . 1 . . . . . 113 VAL CA . 51022 1 260 . 1 . 1 113 113 VAL CB C 13 30.874 0.3 . 1 . . . . . 113 VAL CB . 51022 1 261 . 1 . 1 113 113 VAL N N 15 122.207 0.3 . 1 . . . . . 113 VAL N . 51022 1 262 . 1 . 1 115 115 GLU H H 1 7.838 0.020 . 1 . . . . . 115 GLU H . 51022 1 263 . 1 . 1 115 115 GLU C C 13 179.311 0.3 . 1 . . . . . 115 GLU C . 51022 1 264 . 1 . 1 115 115 GLU CA C 13 59.078 0.3 . 1 . . . . . 115 GLU CA . 51022 1 265 . 1 . 1 115 115 GLU CB C 13 28.723 0.3 . 1 . . . . . 115 GLU CB . 51022 1 266 . 1 . 1 115 115 GLU N N 15 116.529 0.3 . 1 . . . . . 115 GLU N . 51022 1 267 . 1 . 1 116 116 GLN H H 1 8.098 0.020 . 1 . . . . . 116 GLN H . 51022 1 268 . 1 . 1 116 116 GLN C C 13 178.770 0.3 . 1 . . . . . 116 GLN C . 51022 1 269 . 1 . 1 116 116 GLN CA C 13 58.068 0.3 . 1 . . . . . 116 GLN CA . 51022 1 270 . 1 . 1 116 116 GLN CB C 13 27.996 0.3 . 1 . . . . . 116 GLN CB . 51022 1 271 . 1 . 1 116 116 GLN N N 15 122.170 0.3 . 1 . . . . . 116 GLN N . 51022 1 272 . 1 . 1 117 117 ALA H H 1 9.023 0.020 . 1 . . . . . 117 ALA H . 51022 1 273 . 1 . 1 117 117 ALA C C 13 178.717 0.3 . 1 . . . . . 117 ALA C . 51022 1 274 . 1 . 1 117 117 ALA CA C 13 55.043 0.3 . 1 . . . . . 117 ALA CA . 51022 1 275 . 1 . 1 117 117 ALA CB C 13 15.878 0.3 . 1 . . . . . 117 ALA CB . 51022 1 276 . 1 . 1 117 117 ALA N N 15 122.875 0.3 . 1 . . . . . 117 ALA N . 51022 1 277 . 1 . 1 118 118 ARG H H 1 8.155 0.020 . 1 . . . . . 118 ARG H . 51022 1 278 . 1 . 1 118 118 ARG C C 13 176.498 0.3 . 1 . . . . . 118 ARG C . 51022 1 279 . 1 . 1 118 118 ARG CA C 13 59.456 0.3 . 1 . . . . . 118 ARG CA . 51022 1 280 . 1 . 1 118 118 ARG CB C 13 28.359 0.3 . 1 . . . . . 118 ARG CB . 51022 1 281 . 1 . 1 118 118 ARG N N 15 117.759 0.3 . 1 . . . . . 118 ARG N . 51022 1 282 . 1 . 1 119 119 ALA H H 1 7.728 0.020 . 1 . . . . . 119 ALA H . 51022 1 283 . 1 . 1 119 119 ALA C C 13 180.787 0.3 . 1 . . . . . 119 ALA C . 51022 1 284 . 1 . 1 119 119 ALA CA C 13 54.475 0.3 . 1 . . . . . 119 ALA CA . 51022 1 285 . 1 . 1 119 119 ALA CB C 13 17.151 0.3 . 1 . . . . . 119 ALA CB . 51022 1 286 . 1 . 1 119 119 ALA N N 15 119.832 0.3 . 1 . . . . . 119 ALA N . 51022 1 287 . 1 . 1 120 120 ASN H H 1 8.133 0.020 . 1 . . . . . 120 ASN H . 51022 1 288 . 1 . 1 120 120 ASN C C 13 177.443 0.3 . 1 . . . . . 120 ASN C . 51022 1 289 . 1 . 1 120 120 ASN CA C 13 55.089 0.3 . 1 . . . . . 120 ASN CA . 51022 1 290 . 1 . 1 120 120 ASN CB C 13 36.599 0.3 . 1 . . . . . 120 ASN CB . 51022 1 291 . 1 . 1 120 120 ASN N N 15 117.217 0.3 . 1 . . . . . 120 ASN N . 51022 1 292 . 1 . 1 122 122 GLU H H 1 8.190 0.020 . 1 . . . . . 122 GLU H . 51022 1 293 . 1 . 1 122 122 GLU C C 13 178.472 0.3 . 1 . . . . . 122 GLU C . 51022 1 294 . 1 . 1 122 122 GLU CA C 13 58.273 0.3 . 1 . . . . . 122 GLU CA . 51022 1 295 . 1 . 1 122 122 GLU CB C 13 28.662 0.3 . 1 . . . . . 122 GLU CB . 51022 1 296 . 1 . 1 122 122 GLU N N 15 116.616 0.3 . 1 . . . . . 122 GLU N . 51022 1 297 . 1 . 1 123 123 LYS H H 1 7.224 0.020 . 1 . . . . . 123 LYS H . 51022 1 298 . 1 . 1 123 123 LYS C C 13 178.058 0.3 . 1 . . . . . 123 LYS C . 51022 1 299 . 1 . 1 123 123 LYS CA C 13 57.750 0.3 . 1 . . . . . 123 LYS CA . 51022 1 300 . 1 . 1 123 123 LYS CB C 13 32.237 0.3 . 1 . . . . . 123 LYS CB . 51022 1 301 . 1 . 1 123 123 LYS N N 15 117.139 0.3 . 1 . . . . . 123 LYS N . 51022 1 302 . 1 . 1 124 124 LEU H H 1 7.674 0.020 . 1 . . . . . 124 LEU H . 51022 1 303 . 1 . 1 124 124 LEU C C 13 180.288 0.3 . 1 . . . . . 124 LEU C . 51022 1 304 . 1 . 1 124 124 LEU CA C 13 56.795 0.3 . 1 . . . . . 124 LEU CA . 51022 1 305 . 1 . 1 124 124 LEU CB C 13 42.658 0.3 . 1 . . . . . 124 LEU CB . 51022 1 306 . 1 . 1 124 124 LEU N N 15 119.639 0.3 . 1 . . . . . 124 LEU N . 51022 1 307 . 1 . 1 125 125 TYR H H 1 8.023 0.020 . 1 . . . . . 125 TYR H . 51022 1 308 . 1 . 1 125 125 TYR C C 13 171.296 0.3 . 1 . . . . . 125 TYR C . 51022 1 309 . 1 . 1 125 125 TYR CA C 13 53.338 0.3 . 1 . . . . . 125 TYR CA . 51022 1 310 . 1 . 1 125 125 TYR CB C 13 37.265 0.3 . 1 . . . . . 125 TYR CB . 51022 1 311 . 1 . 1 125 125 TYR N N 15 116.715 0.3 . 1 . . . . . 125 TYR N . 51022 1 312 . 1 . 1 127 127 GLY H H 1 8.735 0.020 . 1 . . . . . 127 GLY H . 51022 1 313 . 1 . 1 127 127 GLY C C 13 175.149 0.3 . 1 . . . . . 127 GLY C . 51022 1 314 . 1 . 1 127 127 GLY CA C 13 44.490 0.3 . 1 . . . . . 127 GLY CA . 51022 1 315 . 1 . 1 127 127 GLY N N 15 112.559 0.3 . 1 . . . . . 127 GLY N . 51022 1 316 . 1 . 1 128 128 VAL H H 1 8.139 0.020 . 1 . . . . . 128 VAL H . 51022 1 317 . 1 . 1 128 128 VAL C C 13 174.098 0.3 . 1 . . . . . 128 VAL C . 51022 1 318 . 1 . 1 128 128 VAL CA C 13 61.730 0.3 . 1 . . . . . 128 VAL CA . 51022 1 319 . 1 . 1 128 128 VAL CB C 13 30.783 0.3 . 1 . . . . . 128 VAL CB . 51022 1 320 . 1 . 1 128 128 VAL N N 15 121.093 0.3 . 1 . . . . . 128 VAL N . 51022 1 321 . 1 . 1 129 129 LYS H H 1 8.722 0.020 . 1 . . . . . 129 LYS H . 51022 1 322 . 1 . 1 129 129 LYS C C 13 173.939 0.3 . 1 . . . . . 129 LYS C . 51022 1 323 . 1 . 1 129 129 LYS CA C 13 53.702 0.3 . 1 . . . . . 129 LYS CA . 51022 1 324 . 1 . 1 129 129 LYS CB C 13 30.826 0.3 . 1 . . . . . 129 LYS CB . 51022 1 325 . 1 . 1 129 129 LYS N N 15 130.370 0.3 . 1 . . . . . 129 LYS N . 51022 1 326 . 1 . 1 130 130 ILE H H 1 8.954 0.020 . 1 . . . . . 130 ILE H . 51022 1 327 . 1 . 1 130 130 ILE C C 13 176.721 0.3 . 1 . . . . . 130 ILE C . 51022 1 328 . 1 . 1 130 130 ILE CA C 13 59.638 0.3 . 1 . . . . . 130 ILE CA . 51022 1 329 . 1 . 1 130 130 ILE CB C 13 35.933 0.3 . 1 . . . . . 130 ILE CB . 51022 1 330 . 1 . 1 130 130 ILE N N 15 125.992 0.3 . 1 . . . . . 130 ILE N . 51022 1 331 . 1 . 1 131 131 VAL H H 1 8.910 0.020 . 1 . . . . . 131 VAL H . 51022 1 332 . 1 . 1 131 131 VAL C C 13 175.585 0.3 . 1 . . . . . 131 VAL C . 51022 1 333 . 1 . 1 131 131 VAL CA C 13 61.366 0.3 . 1 . . . . . 131 VAL CA . 51022 1 334 . 1 . 1 131 131 VAL CB C 13 31.025 0.3 . 1 . . . . . 131 VAL CB . 51022 1 335 . 1 . 1 131 131 VAL N N 15 118.159 0.3 . 1 . . . . . 131 VAL N . 51022 1 336 . 1 . 1 132 132 GLY H H 1 7.064 0.020 . 1 . . . . . 132 GLY H . 51022 1 337 . 1 . 1 132 132 GLY C C 13 169.618 0.3 . 1 . . . . . 132 GLY C . 51022 1 338 . 1 . 1 132 132 GLY CA C 13 45.150 0.3 . 1 . . . . . 132 GLY CA . 51022 1 339 . 1 . 1 132 132 GLY N N 15 105.694 0.3 . 1 . . . . . 132 GLY N . 51022 1 340 . 1 . 1 133 133 THR H H 1 7.763 0.020 . 1 . . . . . 133 THR H . 51022 1 341 . 1 . 1 133 133 THR C C 13 172.952 0.3 . 1 . . . . . 133 THR C . 51022 1 342 . 1 . 1 133 133 THR CA C 13 58.773 0.3 . 1 . . . . . 133 THR CA . 51022 1 343 . 1 . 1 133 133 THR CB C 13 72.285 0.3 . 1 . . . . . 133 THR CB . 51022 1 344 . 1 . 1 133 133 THR N N 15 108.217 0.3 . 1 . . . . . 133 THR N . 51022 1 345 . 1 . 1 134 134 HIS H H 1 8.509 0.020 . 1 . . . . . 134 HIS H . 51022 1 346 . 1 . 1 134 134 HIS C C 13 173.461 0.3 . 1 . . . . . 134 HIS C . 51022 1 347 . 1 . 1 134 134 HIS CA C 13 56.431 0.3 . 1 . . . . . 134 HIS CA . 51022 1 348 . 1 . 1 134 134 HIS CB C 13 31.086 0.3 . 1 . . . . . 134 HIS CB . 51022 1 349 . 1 . 1 134 134 HIS N N 15 117.298 0.3 . 1 . . . . . 134 HIS N . 51022 1 350 . 1 . 1 136 136 GLY H H 1 9.776 0.020 . 1 . . . . . 136 GLY H . 51022 1 351 . 1 . 1 136 136 GLY C C 13 173.398 0.3 . 1 . . . . . 136 GLY C . 51022 1 352 . 1 . 1 136 136 GLY CA C 13 45.605 0.3 . 1 . . . . . 136 GLY CA . 51022 1 353 . 1 . 1 136 136 GLY N N 15 104.098 0.3 . 1 . . . . . 136 GLY N . 51022 1 354 . 1 . 1 137 137 TYR H H 1 10.249 0.020 . 1 . . . . . 137 TYR H . 51022 1 355 . 1 . 1 137 137 TYR C C 13 175.119 0.3 . 1 . . . . . 137 TYR C . 51022 1 356 . 1 . 1 137 137 TYR CA C 13 56.749 0.3 . 1 . . . . . 137 TYR CA . 51022 1 357 . 1 . 1 137 137 TYR CB C 13 36.155 0.3 . 1 . . . . . 137 TYR CB . 51022 1 358 . 1 . 1 137 137 TYR N N 15 126.548 0.3 . 1 . . . . . 137 TYR N . 51022 1 359 . 1 . 1 138 138 PHE H H 1 6.523 0.020 . 1 . . . . . 138 PHE H . 51022 1 360 . 1 . 1 138 138 PHE C C 13 175.404 0.3 . 1 . . . . . 138 PHE C . 51022 1 361 . 1 . 1 138 138 PHE CA C 13 53.906 0.3 . 1 . . . . . 138 PHE CA . 51022 1 362 . 1 . 1 138 138 PHE CB C 13 40.477 0.3 . 1 . . . . . 138 PHE CB . 51022 1 363 . 1 . 1 138 138 PHE N N 15 116.418 0.3 . 1 . . . . . 138 PHE N . 51022 1 364 . 1 . 1 139 139 THR H H 1 9.044 0.020 . 1 . . . . . 139 THR H . 51022 1 365 . 1 . 1 139 139 THR C C 13 176.254 0.3 . 1 . . . . . 139 THR C . 51022 1 366 . 1 . 1 139 139 THR CA C 13 60.297 0.3 . 1 . . . . . 139 THR CA . 51022 1 367 . 1 . 1 139 139 THR CB C 13 71.194 0.3 . 1 . . . . . 139 THR CB . 51022 1 368 . 1 . 1 139 139 THR N N 15 113.524 0.3 . 1 . . . . . 139 THR N . 51022 1 369 . 1 . 1 140 140 GLU H H 1 9.009 0.020 . 1 . . . . . 140 GLU H . 51022 1 370 . 1 . 1 140 140 GLU C C 13 179.109 0.3 . 1 . . . . . 140 GLU C . 51022 1 371 . 1 . 1 140 140 GLU CA C 13 59.911 0.3 . 1 . . . . . 140 GLU CA . 51022 1 372 . 1 . 1 140 140 GLU CB C 13 28.723 0.3 . 1 . . . . . 140 GLU CB . 51022 1 373 . 1 . 1 140 140 GLU N N 15 120.722 0.3 . 1 . . . . . 140 GLU N . 51022 1 374 . 1 . 1 141 141 GLU H H 1 8.550 0.020 . 1 . . . . . 141 GLU H . 51022 1 375 . 1 . 1 141 141 GLU C C 13 178.568 0.3 . 1 . . . . . 141 GLU C . 51022 1 376 . 1 . 1 141 141 GLU CA C 13 58.842 0.3 . 1 . . . . . 141 GLU CA . 51022 1 377 . 1 . 1 141 141 GLU CB C 13 28.645 0.3 . 1 . . . . . 141 GLU CB . 51022 1 378 . 1 . 1 141 141 GLU N N 15 117.865 0.3 . 1 . . . . . 141 GLU N . 51022 1 379 . 1 . 1 142 142 GLU H H 1 7.687 0.020 . 1 . . . . . 142 GLU H . 51022 1 380 . 1 . 1 142 142 GLU C C 13 177.857 0.3 . 1 . . . . . 142 GLU C . 51022 1 381 . 1 . 1 142 142 GLU CA C 13 57.022 0.3 . 1 . . . . . 142 GLU CA . 51022 1 382 . 1 . 1 142 142 GLU CB C 13 30.722 0.3 . 1 . . . . . 142 GLU CB . 51022 1 383 . 1 . 1 142 142 GLU N N 15 118.385 0.3 . 1 . . . . . 142 GLU N . 51022 1 384 . 1 . 1 143 143 GLU H H 1 8.002 0.020 . 1 . . . . . 143 GLU H . 51022 1 385 . 1 . 1 143 143 GLU C C 13 177.209 0.3 . 1 . . . . . 143 GLU C . 51022 1 386 . 1 . 1 143 143 GLU CA C 13 59.933 0.3 . 1 . . . . . 143 GLU CA . 51022 1 387 . 1 . 1 143 143 GLU CB C 13 29.813 0.3 . 1 . . . . . 143 GLU CB . 51022 1 388 . 1 . 1 143 143 GLU N N 15 119.498 0.3 . 1 . . . . . 143 GLU N . 51022 1 389 . 1 . 1 144 144 ASN H H 1 8.153 0.020 . 1 . . . . . 144 ASN H . 51022 1 390 . 1 . 1 144 144 ASN C C 13 177.602 0.3 . 1 . . . . . 144 ASN C . 51022 1 391 . 1 . 1 144 144 ASN CA C 13 56.476 0.3 . 1 . . . . . 144 ASN CA . 51022 1 392 . 1 . 1 144 144 ASN CB C 13 37.326 0.3 . 1 . . . . . 144 ASN CB . 51022 1 393 . 1 . 1 144 144 ASN N N 15 116.047 0.3 . 1 . . . . . 144 ASN N . 51022 1 394 . 1 . 1 145 145 LYS H H 1 7.584 0.020 . 1 . . . . . 145 LYS H . 51022 1 395 . 1 . 1 145 145 LYS C C 13 179.099 0.3 . 1 . . . . . 145 LYS C . 51022 1 396 . 1 . 1 145 145 LYS CA C 13 58.364 0.3 . 1 . . . . . 145 LYS CA . 51022 1 397 . 1 . 1 145 145 LYS CB C 13 31.267 0.3 . 1 . . . . . 145 LYS CB . 51022 1 398 . 1 . 1 145 145 LYS N N 15 119.795 0.3 . 1 . . . . . 145 LYS N . 51022 1 399 . 1 . 1 146 146 ILE H H 1 7.646 0.020 . 1 . . . . . 146 ILE H . 51022 1 400 . 1 . 1 146 146 ILE C C 13 177.039 0.3 . 1 . . . . . 146 ILE C . 51022 1 401 . 1 . 1 146 146 ILE CA C 13 64.437 0.3 . 1 . . . . . 146 ILE CA . 51022 1 402 . 1 . 1 146 146 ILE CB C 13 37.629 0.3 . 1 . . . . . 146 ILE CB . 51022 1 403 . 1 . 1 146 146 ILE N N 15 122.318 0.3 . 1 . . . . . 146 ILE N . 51022 1 404 . 1 . 1 147 147 ILE H H 1 7.927 0.020 . 1 . . . . . 147 ILE H . 51022 1 405 . 1 . 1 147 147 ILE C C 13 176.954 0.3 . 1 . . . . . 147 ILE C . 51022 1 406 . 1 . 1 147 147 ILE CA C 13 65.392 0.3 . 1 . . . . . 147 ILE CA . 51022 1 407 . 1 . 1 147 147 ILE CB C 13 37.313 0.3 . 1 . . . . . 147 ILE CB . 51022 1 408 . 1 . 1 147 147 ILE N N 15 119.127 0.3 . 1 . . . . . 147 ILE N . 51022 1 409 . 1 . 1 148 148 GLU H H 1 7.783 0.020 . 1 . . . . . 148 GLU H . 51022 1 410 . 1 . 1 148 148 GLU C C 13 178.122 0.3 . 1 . . . . . 148 GLU C . 51022 1 411 . 1 . 1 148 148 GLU CA C 13 59.160 0.3 . 1 . . . . . 148 GLU CA . 51022 1 412 . 1 . 1 148 148 GLU CB C 13 28.844 0.3 . 1 . . . . . 148 GLU CB . 51022 1 413 . 1 . 1 148 148 GLU N N 15 116.831 0.3 . 1 . . . . . 148 GLU N . 51022 1 414 . 1 . 1 149 149 GLU H H 1 7.776 0.020 . 1 . . . . . 149 GLU H . 51022 1 415 . 1 . 1 149 149 GLU C C 13 177.846 0.3 . 1 . . . . . 149 GLU C . 51022 1 416 . 1 . 1 149 149 GLU CA C 13 59.456 0.3 . 1 . . . . . 149 GLU CA . 51022 1 417 . 1 . 1 149 149 GLU CB C 13 28.672 0.3 . 1 . . . . . 149 GLU CB . 51022 1 418 . 1 . 1 149 149 GLU N N 15 120.500 0.3 . 1 . . . . . 149 GLU N . 51022 1 419 . 1 . 1 150 150 ILE H H 1 8.030 0.020 . 1 . . . . . 150 ILE H . 51022 1 420 . 1 . 1 150 150 ILE C C 13 177.655 0.3 . 1 . . . . . 150 ILE C . 51022 1 421 . 1 . 1 150 150 ILE CA C 13 65.642 0.3 . 1 . . . . . 150 ILE CA . 51022 1 422 . 1 . 1 150 150 ILE CB C 13 37.447 0.3 . 1 . . . . . 150 ILE CB . 51022 1 423 . 1 . 1 150 150 ILE N N 15 119.869 0.3 . 1 . . . . . 150 ILE N . 51022 1 424 . 1 . 1 151 151 ASN H H 1 7.906 0.020 . 1 . . . . . 151 ASN H . 51022 1 425 . 1 . 1 151 151 ASN C C 13 179.959 0.3 . 1 . . . . . 151 ASN C . 51022 1 426 . 1 . 1 151 151 ASN CA C 13 54.429 0.3 . 1 . . . . . 151 ASN CA . 51022 1 427 . 1 . 1 151 151 ASN CB C 13 37.023 0.3 . 1 . . . . . 151 ASN CB . 51022 1 428 . 1 . 1 151 151 ASN N N 15 115.713 0.3 . 1 . . . . . 151 ASN N . 51022 1 429 . 1 . 1 152 152 ASN H H 1 9.379 0.020 . 1 . . . . . 152 ASN H . 51022 1 430 . 1 . 1 152 152 ASN C C 13 178.356 0.3 . 1 . . . . . 152 ASN C . 51022 1 431 . 1 . 1 152 152 ASN CA C 13 55.498 0.3 . 1 . . . . . 152 ASN CA . 51022 1 432 . 1 . 1 152 152 ASN CB C 13 37.442 0.3 . 1 . . . . . 152 ASN CB . 51022 1 433 . 1 . 1 152 152 ASN N N 15 121.910 0.3 . 1 . . . . . 152 ASN N . 51022 1 434 . 1 . 1 153 153 LYS H H 1 8.290 0.020 . 1 . . . . . 153 LYS H . 51022 1 435 . 1 . 1 153 153 LYS C C 13 177.230 0.3 . 1 . . . . . 153 LYS C . 51022 1 436 . 1 . 1 153 153 LYS CA C 13 56.408 0.3 . 1 . . . . . 153 LYS CA . 51022 1 437 . 1 . 1 153 153 LYS CB C 13 32.055 0.3 . 1 . . . . . 153 LYS CB . 51022 1 438 . 1 . 1 153 153 LYS N N 15 117.271 0.3 . 1 . . . . . 153 LYS N . 51022 1 439 . 1 . 1 154 154 GLY H H 1 7.728 0.020 . 1 . . . . . 154 GLY H . 51022 1 440 . 1 . 1 154 154 GLY C C 13 175.033 0.3 . 1 . . . . . 154 GLY C . 51022 1 441 . 1 . 1 154 154 GLY CA C 13 45.855 0.3 . 1 . . . . . 154 GLY CA . 51022 1 442 . 1 . 1 154 154 GLY N N 15 106.585 0.3 . 1 . . . . . 154 GLY N . 51022 1 443 . 1 . 1 155 155 ALA H H 1 7.188 0.020 . 1 . . . . . 155 ALA H . 51022 1 444 . 1 . 1 155 155 ALA C C 13 175.914 0.3 . 1 . . . . . 155 ALA C . 51022 1 445 . 1 . 1 155 155 ALA CA C 13 53.201 0.3 . 1 . . . . . 155 ALA CA . 51022 1 446 . 1 . 1 155 155 ALA CB C 13 18.302 0.3 . 1 . . . . . 155 ALA CB . 51022 1 447 . 1 . 1 155 155 ALA N N 15 117.160 0.3 . 1 . . . . . 155 ALA N . 51022 1 448 . 1 . 1 156 156 GLU H H 1 8.646 0.020 . 1 . . . . . 156 GLU H . 51022 1 449 . 1 . 1 156 156 GLU C C 13 176.731 0.3 . 1 . . . . . 156 GLU C . 51022 1 450 . 1 . 1 156 156 GLU CA C 13 57.272 0.3 . 1 . . . . . 156 GLU CA . 51022 1 451 . 1 . 1 156 156 GLU CB C 13 32.721 0.3 . 1 . . . . . 156 GLU CB . 51022 1 452 . 1 . 1 156 156 GLU N N 15 119.535 0.3 . 1 . . . . . 156 GLU N . 51022 1 453 . 1 . 1 157 157 VAL H H 1 8.141 0.020 . 1 . . . . . 157 VAL H . 51022 1 454 . 1 . 1 157 157 VAL C C 13 172.124 0.3 . 1 . . . . . 157 VAL C . 51022 1 455 . 1 . 1 157 157 VAL CA C 13 60.434 0.3 . 1 . . . . . 157 VAL CA . 51022 1 456 . 1 . 1 157 157 VAL CB C 13 34.236 0.3 . 1 . . . . . 157 VAL CB . 51022 1 457 . 1 . 1 157 157 VAL N N 15 120.046 0.3 . 1 . . . . . 157 VAL N . 51022 1 458 . 1 . 1 158 158 LEU H H 1 9.064 0.020 . 1 . . . . . 158 LEU H . 51022 1 459 . 1 . 1 158 158 LEU C C 13 174.183 0.3 . 1 . . . . . 158 LEU C . 51022 1 460 . 1 . 1 158 158 LEU CA C 13 52.291 0.3 . 1 . . . . . 158 LEU CA . 51022 1 461 . 1 . 1 158 158 LEU CB C 13 45.869 0.3 . 1 . . . . . 158 LEU CB . 51022 1 462 . 1 . 1 158 158 LEU N N 15 128.923 0.3 . 1 . . . . . 158 LEU N . 51022 1 463 . 1 . 1 159 159 PHE H H 1 8.475 0.020 . 1 . . . . . 159 PHE H . 51022 1 464 . 1 . 1 159 159 PHE C C 13 174.587 0.3 . 1 . . . . . 159 PHE C . 51022 1 465 . 1 . 1 159 159 PHE CA C 13 56.567 0.3 . 1 . . . . . 159 PHE CA . 51022 1 466 . 1 . 1 159 159 PHE CB C 13 39.931 0.3 . 1 . . . . . 159 PHE CB . 51022 1 467 . 1 . 1 159 159 PHE N N 15 125.398 0.3 . 1 . . . . . 159 PHE N . 51022 1 468 . 1 . 1 160 160 VAL H H 1 9.194 0.020 . 1 . . . . . 160 VAL H . 51022 1 469 . 1 . 1 160 160 VAL C C 13 174.799 0.3 . 1 . . . . . 160 VAL C . 51022 1 470 . 1 . 1 160 160 VAL CA C 13 60.820 0.3 . 1 . . . . . 160 VAL CA . 51022 1 471 . 1 . 1 160 160 VAL CB C 13 32.661 0.3 . 1 . . . . . 160 VAL CB . 51022 1 472 . 1 . 1 160 160 VAL N N 15 123.654 0.3 . 1 . . . . . 160 VAL N . 51022 1 473 . 1 . 1 169 169 LYS H H 1 8.212 0.020 . 1 . . . . . 169 LYS H . 51022 1 474 . 1 . 1 169 169 LYS C C 13 178.568 0.3 . 1 . . . . . 169 LYS C . 51022 1 475 . 1 . 1 169 169 LYS CA C 13 60.525 0.3 . 1 . . . . . 169 LYS CA . 51022 1 476 . 1 . 1 169 169 LYS CB C 13 31.752 0.3 . 1 . . . . . 169 LYS CB . 51022 1 477 . 1 . 1 169 169 LYS N N 15 117.110 0.3 . 1 . . . . . 169 LYS N . 51022 1 478 . 1 . 1 170 170 TRP H H 1 9.228 0.020 . 1 . . . . . 170 TRP H . 51022 1 479 . 1 . 1 170 170 TRP C C 13 178.500 0.3 . 1 . . . . . 170 TRP C . 51022 1 480 . 1 . 1 170 170 TRP CA C 13 63.140 0.3 . 1 . . . . . 170 TRP CA . 51022 1 481 . 1 . 1 170 170 TRP CB C 13 28.723 0.3 . 1 . . . . . 170 TRP CB . 51022 1 482 . 1 . 1 170 170 TRP N N 15 121.242 0.3 . 1 . . . . . 170 TRP N . 51022 1 483 . 1 . 1 171 171 ILE H H 1 7.787 0.020 . 1 . . . . . 171 ILE H . 51022 1 484 . 1 . 1 171 171 ILE C C 13 176.699 0.3 . 1 . . . . . 171 ILE C . 51022 1 485 . 1 . 1 171 171 ILE CA C 13 65.392 0.3 . 1 . . . . . 171 ILE CA . 51022 1 486 . 1 . 1 171 171 ILE CB C 13 38.174 0.3 . 1 . . . . . 171 ILE CB . 51022 1 487 . 1 . 1 171 171 ILE N N 15 117.250 0.3 . 1 . . . . . 171 ILE N . 51022 1 488 . 1 . 1 172 172 TYR H H 1 8.352 0.020 . 1 . . . . . 172 TYR H . 51022 1 489 . 1 . 1 172 172 TYR C C 13 179.332 0.3 . 1 . . . . . 172 TYR C . 51022 1 490 . 1 . 1 172 172 TYR CA C 13 62.640 0.3 . 1 . . . . . 172 TYR CA . 51022 1 491 . 1 . 1 172 172 TYR CB C 13 38.901 0.3 . 1 . . . . . 172 TYR CB . 51022 1 492 . 1 . 1 172 172 TYR N N 15 117.049 0.3 . 1 . . . . . 172 TYR N . 51022 1 493 . 1 . 1 173 173 LYS H H 1 8.406 0.020 . 1 . . . . . 173 LYS H . 51022 1 494 . 1 . 1 173 173 LYS C C 13 177.570 0.3 . 1 . . . . . 173 LYS C . 51022 1 495 . 1 . 1 173 173 LYS CA C 13 58.364 0.3 . 1 . . . . . 173 LYS CA . 51022 1 496 . 1 . 1 173 173 LYS CB C 13 31.207 0.3 . 1 . . . . . 173 LYS CB . 51022 1 497 . 1 . 1 173 173 LYS N N 15 118.199 0.3 . 1 . . . . . 173 LYS N . 51022 1 498 . 1 . 1 174 174 ASN H H 1 6.804 0.020 . 1 . . . . . 174 ASN H . 51022 1 499 . 1 . 1 174 174 ASN C C 13 176.646 0.3 . 1 . . . . . 174 ASN C . 51022 1 500 . 1 . 1 174 174 ASN CA C 13 53.178 0.3 . 1 . . . . . 174 ASN CA . 51022 1 501 . 1 . 1 174 174 ASN CB C 13 38.417 0.3 . 1 . . . . . 174 ASN CB . 51022 1 502 . 1 . 1 174 174 ASN N N 15 113.932 0.3 . 1 . . . . . 174 ASN N . 51022 1 503 . 1 . 1 175 175 LYS H H 1 7.153 0.020 . 1 . . . . . 175 LYS H . 51022 1 504 . 1 . 1 175 175 LYS C C 13 175.818 0.3 . 1 . . . . . 175 LYS C . 51022 1 505 . 1 . 1 175 175 LYS CA C 13 58.978 0.3 . 1 . . . . . 175 LYS CA . 51022 1 506 . 1 . 1 175 175 LYS CB C 13 30.843 0.3 . 1 . . . . . 175 LYS CB . 51022 1 507 . 1 . 1 175 175 LYS N N 15 121.131 0.3 . 1 . . . . . 175 LYS N . 51022 1 508 . 1 . 1 176 176 ASP H H 1 8.468 0.020 . 1 . . . . . 176 ASP H . 51022 1 509 . 1 . 1 176 176 ASP C C 13 176.158 0.3 . 1 . . . . . 176 ASP C . 51022 1 510 . 1 . 1 176 176 ASP CA C 13 54.566 0.3 . 1 . . . . . 176 ASP CA . 51022 1 511 . 1 . 1 176 176 ASP CB C 13 40.174 0.3 . 1 . . . . . 176 ASP CB . 51022 1 512 . 1 . 1 176 176 ASP N N 15 117.494 0.3 . 1 . . . . . 176 ASP N . 51022 1 513 . 1 . 1 177 177 LYS H H 1 7.502 0.020 . 1 . . . . . 177 LYS H . 51022 1 514 . 1 . 1 177 177 LYS C C 13 176.912 0.3 . 1 . . . . . 177 LYS C . 51022 1 515 . 1 . 1 177 177 LYS CA C 13 56.067 0.3 . 1 . . . . . 177 LYS CA . 51022 1 516 . 1 . 1 177 177 LYS CB C 13 34.600 0.3 . 1 . . . . . 177 LYS CB . 51022 1 517 . 1 . 1 177 177 LYS N N 15 116.863 0.3 . 1 . . . . . 177 LYS N . 51022 1 518 . 1 . 1 178 178 LEU H H 1 6.954 0.020 . 1 . . . . . 178 LEU H . 51022 1 519 . 1 . 1 178 178 LEU C C 13 176.296 0.3 . 1 . . . . . 178 LEU C . 51022 1 520 . 1 . 1 178 178 LEU CA C 13 54.247 0.3 . 1 . . . . . 178 LEU CA . 51022 1 521 . 1 . 1 178 178 LEU CB C 13 44.596 0.3 . 1 . . . . . 178 LEU CB . 51022 1 522 . 1 . 1 178 178 LEU N N 15 118.422 0.3 . 1 . . . . . 178 LEU N . 51022 1 523 . 1 . 1 179 179 LYS H H 1 8.817 0.020 . 1 . . . . . 179 LYS H . 51022 1 524 . 1 . 1 179 179 LYS C C 13 176.334 0.3 . 1 . . . . . 179 LYS C . 51022 1 525 . 1 . 1 179 179 LYS CA C 13 54.339 0.3 . 1 . . . . . 179 LYS CA . 51022 1 526 . 1 . 1 179 179 LYS CB C 13 29.813 0.3 . 1 . . . . . 179 LYS CB . 51022 1 527 . 1 . 1 179 179 LYS N N 15 122.800 0.3 . 1 . . . . . 179 LYS N . 51022 1 528 . 1 . 1 180 180 VAL H H 1 6.215 0.020 . 1 . . . . . 180 VAL H . 51022 1 529 . 1 . 1 180 180 VAL C C 13 174.226 0.3 . 1 . . . . . 180 VAL C . 51022 1 530 . 1 . 1 180 180 VAL CA C 13 58.682 0.3 . 1 . . . . . 180 VAL CA . 51022 1 531 . 1 . 1 180 180 VAL CB C 13 31.389 0.3 . 1 . . . . . 180 VAL CB . 51022 1 532 . 1 . 1 180 180 VAL N N 15 108.069 0.3 . 1 . . . . . 180 VAL N . 51022 1 533 . 1 . 1 181 181 LYS H H 1 8.330 0.020 . 1 . . . . . 181 LYS H . 51022 1 534 . 1 . 1 181 181 LYS C C 13 179.672 0.3 . 1 . . . . . 181 LYS C . 51022 1 535 . 1 . 1 181 181 LYS CA C 13 56.658 0.3 . 1 . . . . . 181 LYS CA . 51022 1 536 . 1 . 1 181 181 LYS CB C 13 33.933 0.3 . 1 . . . . . 181 LYS CB . 51022 1 537 . 1 . 1 181 181 LYS N N 15 117.597 0.3 . 1 . . . . . 181 LYS N . 51022 1 538 . 1 . 1 182 182 ILE H H 1 8.066 0.020 . 1 . . . . . 182 ILE H . 51022 1 539 . 1 . 1 182 182 ILE C C 13 172.761 0.3 . 1 . . . . . 182 ILE C . 51022 1 540 . 1 . 1 182 182 ILE CA C 13 60.229 0.3 . 1 . . . . . 182 ILE CA . 51022 1 541 . 1 . 1 182 182 ILE CB C 13 42.900 0.3 . 1 . . . . . 182 ILE CB . 51022 1 542 . 1 . 1 182 182 ILE N N 15 119.956 0.3 . 1 . . . . . 182 ILE N . 51022 1 543 . 1 . 1 183 183 ALA H H 1 8.817 0.020 . 1 . . . . . 183 ALA H . 51022 1 544 . 1 . 1 183 183 ALA C C 13 174.247 0.3 . 1 . . . . . 183 ALA C . 51022 1 545 . 1 . 1 183 183 ALA CA C 13 50.131 0.3 . 1 . . . . . 183 ALA CA . 51022 1 546 . 1 . 1 183 183 ALA CB C 13 21.998 0.3 . 1 . . . . . 183 ALA CB . 51022 1 547 . 1 . 1 183 183 ALA N N 15 129.665 0.3 . 1 . . . . . 183 ALA N . 51022 1 548 . 1 . 1 184 184 MET H H 1 8.583 0.020 . 1 . . . . . 184 MET H . 51022 1 549 . 1 . 1 184 184 MET CA C 13 53.952 0.3 . 1 . . . . . 184 MET CA . 51022 1 550 . 1 . 1 184 184 MET CB C 13 37.387 0.3 . 1 . . . . . 184 MET CB . 51022 1 551 . 1 . 1 184 184 MET N N 15 122.535 0.3 . 1 . . . . . 184 MET N . 51022 1 stop_ save_