data_27441 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27441 _Entry.Title ; Long-range effects induced by peptide-MHC binding to a human T cell receptor: Implications for the initiation of T cell signaling ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-30 _Entry.Accession_date 2018-03-30 _Entry.Last_release_date 2018-04-02 _Entry.Original_release_date 2018-04-02 _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 Yanan He . . . . 27441 2 Sneha Rangarajan . . . . 27441 3 Yihong Chen . . . . 27441 4 Melissa Kerzic . . . . 27441 5 Buyong Ma . . . . 27441 6 Ragul Gowthaman . . . . 27441 7 Brian Pierce . . . . 27441 8 Ruth Nussinov . . . . 27441 9 Roy Mariuzza . . . . 27441 10 John Orban . . . . 27441 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' . 27441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 536 27441 '15N chemical shifts' 162 27441 '1H chemical shifts' 162 27441 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 . . 2018-11-13 2018-03-30 update BMRB 'update entry citation' 27441 1 . . 2018-08-22 2018-03-30 original author 'original release' 27441 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27440 'a6tcr alpha' 27441 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27441 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.003832 _Citation.PubMed_ID 30135211 _Citation.Full_citation . _Citation.Title ; Peptide-MHC (pMHC) binding to a human antiviral T cell receptor induces long-range allosteric communication between pMHC- and CD3-binding sites ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 293 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 15991 _Citation.Page_last 16005 _Citation.Year 2018 _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 Sneha Rangarajan . . . . 27441 1 2 Yanan He . . . . 27441 1 3 Yihong Chen . . . . 27441 1 4 Melissa Kerzic . . . . 27441 1 5 Buyong Ma . . . . 27441 1 6 Ragul Gowthaman . . . . 27441 1 7 Brian Pierce . . . . 27441 1 8 Ruth Nussinov . . . . 27441 1 9 Roy Mariuzza . . . . 27441 1 10 John Orban . . . . 27441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27441 _Assembly.ID 1 _Assembly.Name A6TCR _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'A6TCR beta' 1 $A6TCR_beta A . yes native no no . . . 27441 1 2 'A6TCR alpha' 2 $A6TCR_alpha B . no native no no . . . 27441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A6TCR_beta _Entity.Sf_category entity _Entity.Sf_framecode A6TCR_beta _Entity.Entry_ID 27441 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A6TCR_beta _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 ; NAGVTQTPKFQVLKTGQSMT LQCAQDMNHEYMSWYRQDPG MGLRLIHYSVGAGITDQGEV PNGYNVSRSTTEDFPLRLLS AAPSQTSVYFCASRPGLAGG RPEQYFGPGTRLTVTEDLKN VFPPEVAVFEPSEAEISHTQ KATLVCLATGFYPDHVELSW WVNGKEVHSGVCTDPQPLKE QPALNDSRYALSSRLRVSAT FWQDPRNHFRCQVQFYGLSE NDEWTQDRAKPVTQIVSAEA WGRAD ; _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 245 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ASN . 27441 1 2 . ALA . 27441 1 3 . GLY . 27441 1 4 . VAL . 27441 1 5 . THR . 27441 1 6 . GLN . 27441 1 7 . THR . 27441 1 8 . PRO . 27441 1 9 . LYS . 27441 1 10 . PHE . 27441 1 11 . GLN . 27441 1 12 . VAL . 27441 1 13 . LEU . 27441 1 14 . LYS . 27441 1 15 . THR . 27441 1 16 . GLY . 27441 1 17 . GLN . 27441 1 18 . SER . 27441 1 19 . MET . 27441 1 20 . THR . 27441 1 21 . LEU . 27441 1 22 . GLN . 27441 1 23 . CYS . 27441 1 24 . ALA . 27441 1 25 . GLN . 27441 1 26 . ASP . 27441 1 27 . MET . 27441 1 28 . ASN . 27441 1 29 . HIS . 27441 1 30 . GLU . 27441 1 31 . TYR . 27441 1 32 . MET . 27441 1 33 . SER . 27441 1 34 . TRP . 27441 1 35 . TYR . 27441 1 36 . ARG . 27441 1 37 . GLN . 27441 1 38 . ASP . 27441 1 39 . PRO . 27441 1 40 . GLY . 27441 1 41 . MET . 27441 1 42 . GLY . 27441 1 43 . LEU . 27441 1 44 . ARG . 27441 1 45 . LEU . 27441 1 46 . ILE . 27441 1 47 . HIS . 27441 1 48 . TYR . 27441 1 49 . SER . 27441 1 50 . VAL . 27441 1 51 . GLY . 27441 1 52 . ALA . 27441 1 53 . GLY . 27441 1 54 . ILE . 27441 1 55 . THR . 27441 1 56 . ASP . 27441 1 57 . GLN . 27441 1 58 . GLY . 27441 1 59 . GLU . 27441 1 60 . VAL . 27441 1 61 . PRO . 27441 1 62 . ASN . 27441 1 63 . GLY . 27441 1 64 . TYR . 27441 1 65 . ASN . 27441 1 66 . VAL . 27441 1 67 . SER . 27441 1 68 . ARG . 27441 1 69 . SER . 27441 1 70 . THR . 27441 1 71 . THR . 27441 1 72 . GLU . 27441 1 73 . ASP . 27441 1 74 . PHE . 27441 1 75 . PRO . 27441 1 76 . LEU . 27441 1 77 . ARG . 27441 1 78 . LEU . 27441 1 79 . LEU . 27441 1 80 . SER . 27441 1 81 . ALA . 27441 1 82 . ALA . 27441 1 83 . PRO . 27441 1 84 . SER . 27441 1 85 . GLN . 27441 1 86 . THR . 27441 1 87 . SER . 27441 1 88 . VAL . 27441 1 89 . TYR . 27441 1 90 . PHE . 27441 1 91 . CYS . 27441 1 92 . ALA . 27441 1 93 . SER . 27441 1 94 . ARG . 27441 1 95 . PRO . 27441 1 96 . GLY . 27441 1 97 . LEU . 27441 1 98 . ALA . 27441 1 99 . GLY . 27441 1 100 . GLY . 27441 1 101 . ARG . 27441 1 102 . PRO . 27441 1 103 . GLU . 27441 1 104 . GLN . 27441 1 105 . TYR . 27441 1 106 . PHE . 27441 1 107 . GLY . 27441 1 108 . PRO . 27441 1 109 . GLY . 27441 1 110 . THR . 27441 1 111 . ARG . 27441 1 112 . LEU . 27441 1 113 . THR . 27441 1 114 . VAL . 27441 1 115 . THR . 27441 1 116 . GLU . 27441 1 117 . ASP . 27441 1 118 . LEU . 27441 1 119 . LYS . 27441 1 120 . ASN . 27441 1 121 . VAL . 27441 1 122 . PHE . 27441 1 123 . PRO . 27441 1 124 . PRO . 27441 1 125 . GLU . 27441 1 126 . VAL . 27441 1 127 . ALA . 27441 1 128 . VAL . 27441 1 129 . PHE . 27441 1 130 . GLU . 27441 1 131 . PRO . 27441 1 132 . SER . 27441 1 133 . GLU . 27441 1 134 . ALA . 27441 1 135 . GLU . 27441 1 136 . ILE . 27441 1 137 . SER . 27441 1 138 . HIS . 27441 1 139 . THR . 27441 1 140 . GLN . 27441 1 141 . LYS . 27441 1 142 . ALA . 27441 1 143 . THR . 27441 1 144 . LEU . 27441 1 145 . VAL . 27441 1 146 . CYS . 27441 1 147 . LEU . 27441 1 148 . ALA . 27441 1 149 . THR . 27441 1 150 . GLY . 27441 1 151 . PHE . 27441 1 152 . TYR . 27441 1 153 . PRO . 27441 1 154 . ASP . 27441 1 155 . HIS . 27441 1 156 . VAL . 27441 1 157 . GLU . 27441 1 158 . LEU . 27441 1 159 . SER . 27441 1 160 . TRP . 27441 1 161 . TRP . 27441 1 162 . VAL . 27441 1 163 . ASN . 27441 1 164 . GLY . 27441 1 165 . LYS . 27441 1 166 . GLU . 27441 1 167 . VAL . 27441 1 168 . HIS . 27441 1 169 . SER . 27441 1 170 . GLY . 27441 1 171 . VAL . 27441 1 172 . CYS . 27441 1 173 . THR . 27441 1 174 . ASP . 27441 1 175 . PRO . 27441 1 176 . GLN . 27441 1 177 . PRO . 27441 1 178 . LEU . 27441 1 179 . LYS . 27441 1 180 . GLU . 27441 1 181 . GLN . 27441 1 182 . PRO . 27441 1 183 . ALA . 27441 1 184 . LEU . 27441 1 185 . ASN . 27441 1 186 . ASP . 27441 1 187 . SER . 27441 1 188 . ARG . 27441 1 189 . TYR . 27441 1 190 . ALA . 27441 1 191 . LEU . 27441 1 192 . SER . 27441 1 193 . SER . 27441 1 194 . ARG . 27441 1 195 . LEU . 27441 1 196 . ARG . 27441 1 197 . VAL . 27441 1 198 . SER . 27441 1 199 . ALA . 27441 1 200 . THR . 27441 1 201 . PHE . 27441 1 202 . TRP . 27441 1 203 . GLN . 27441 1 204 . ASP . 27441 1 205 . PRO . 27441 1 206 . ARG . 27441 1 207 . ASN . 27441 1 208 . HIS . 27441 1 209 . PHE . 27441 1 210 . ARG . 27441 1 211 . CYS . 27441 1 212 . GLN . 27441 1 213 . VAL . 27441 1 214 . GLN . 27441 1 215 . PHE . 27441 1 216 . TYR . 27441 1 217 . GLY . 27441 1 218 . LEU . 27441 1 219 . SER . 27441 1 220 . GLU . 27441 1 221 . ASN . 27441 1 222 . ASP . 27441 1 223 . GLU . 27441 1 224 . TRP . 27441 1 225 . THR . 27441 1 226 . GLN . 27441 1 227 . ASP . 27441 1 228 . ARG . 27441 1 229 . ALA . 27441 1 230 . LYS . 27441 1 231 . PRO . 27441 1 232 . VAL . 27441 1 233 . THR . 27441 1 234 . GLN . 27441 1 235 . ILE . 27441 1 236 . VAL . 27441 1 237 . SER . 27441 1 238 . ALA . 27441 1 239 . GLU . 27441 1 240 . ALA . 27441 1 241 . TRP . 27441 1 242 . GLY . 27441 1 243 . ARG . 27441 1 244 . ALA . 27441 1 245 . ASP . 27441 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 . ASN 1 1 27441 1 . ALA 2 2 27441 1 . GLY 3 3 27441 1 . VAL 4 4 27441 1 . THR 5 5 27441 1 . GLN 6 6 27441 1 . THR 7 7 27441 1 . PRO 8 8 27441 1 . LYS 9 9 27441 1 . PHE 10 10 27441 1 . GLN 11 11 27441 1 . VAL 12 12 27441 1 . LEU 13 13 27441 1 . LYS 14 14 27441 1 . THR 15 15 27441 1 . GLY 16 16 27441 1 . GLN 17 17 27441 1 . SER 18 18 27441 1 . MET 19 19 27441 1 . THR 20 20 27441 1 . LEU 21 21 27441 1 . GLN 22 22 27441 1 . CYS 23 23 27441 1 . ALA 24 24 27441 1 . GLN 25 25 27441 1 . ASP 26 26 27441 1 . MET 27 27 27441 1 . ASN 28 28 27441 1 . HIS 29 29 27441 1 . GLU 30 30 27441 1 . TYR 31 31 27441 1 . MET 32 32 27441 1 . SER 33 33 27441 1 . TRP 34 34 27441 1 . TYR 35 35 27441 1 . ARG 36 36 27441 1 . GLN 37 37 27441 1 . ASP 38 38 27441 1 . PRO 39 39 27441 1 . GLY 40 40 27441 1 . MET 41 41 27441 1 . GLY 42 42 27441 1 . LEU 43 43 27441 1 . ARG 44 44 27441 1 . LEU 45 45 27441 1 . ILE 46 46 27441 1 . HIS 47 47 27441 1 . TYR 48 48 27441 1 . SER 49 49 27441 1 . VAL 50 50 27441 1 . GLY 51 51 27441 1 . ALA 52 52 27441 1 . GLY 53 53 27441 1 . ILE 54 54 27441 1 . THR 55 55 27441 1 . ASP 56 56 27441 1 . GLN 57 57 27441 1 . GLY 58 58 27441 1 . GLU 59 59 27441 1 . VAL 60 60 27441 1 . PRO 61 61 27441 1 . ASN 62 62 27441 1 . GLY 63 63 27441 1 . TYR 64 64 27441 1 . ASN 65 65 27441 1 . VAL 66 66 27441 1 . SER 67 67 27441 1 . ARG 68 68 27441 1 . SER 69 69 27441 1 . THR 70 70 27441 1 . THR 71 71 27441 1 . GLU 72 72 27441 1 . ASP 73 73 27441 1 . PHE 74 74 27441 1 . PRO 75 75 27441 1 . LEU 76 76 27441 1 . ARG 77 77 27441 1 . LEU 78 78 27441 1 . LEU 79 79 27441 1 . SER 80 80 27441 1 . ALA 81 81 27441 1 . ALA 82 82 27441 1 . PRO 83 83 27441 1 . SER 84 84 27441 1 . GLN 85 85 27441 1 . THR 86 86 27441 1 . SER 87 87 27441 1 . VAL 88 88 27441 1 . TYR 89 89 27441 1 . PHE 90 90 27441 1 . CYS 91 91 27441 1 . ALA 92 92 27441 1 . SER 93 93 27441 1 . ARG 94 94 27441 1 . PRO 95 95 27441 1 . GLY 96 96 27441 1 . LEU 97 97 27441 1 . ALA 98 98 27441 1 . GLY 99 99 27441 1 . GLY 100 100 27441 1 . ARG 101 101 27441 1 . PRO 102 102 27441 1 . GLU 103 103 27441 1 . GLN 104 104 27441 1 . TYR 105 105 27441 1 . PHE 106 106 27441 1 . GLY 107 107 27441 1 . PRO 108 108 27441 1 . GLY 109 109 27441 1 . THR 110 110 27441 1 . ARG 111 111 27441 1 . LEU 112 112 27441 1 . THR 113 113 27441 1 . VAL 114 114 27441 1 . THR 115 115 27441 1 . GLU 116 116 27441 1 . ASP 117 117 27441 1 . LEU 118 118 27441 1 . LYS 119 119 27441 1 . ASN 120 120 27441 1 . VAL 121 121 27441 1 . PHE 122 122 27441 1 . PRO 123 123 27441 1 . PRO 124 124 27441 1 . GLU 125 125 27441 1 . VAL 126 126 27441 1 . ALA 127 127 27441 1 . VAL 128 128 27441 1 . PHE 129 129 27441 1 . GLU 130 130 27441 1 . PRO 131 131 27441 1 . SER 132 132 27441 1 . GLU 133 133 27441 1 . ALA 134 134 27441 1 . GLU 135 135 27441 1 . ILE 136 136 27441 1 . SER 137 137 27441 1 . HIS 138 138 27441 1 . THR 139 139 27441 1 . GLN 140 140 27441 1 . LYS 141 141 27441 1 . ALA 142 142 27441 1 . THR 143 143 27441 1 . LEU 144 144 27441 1 . VAL 145 145 27441 1 . CYS 146 146 27441 1 . LEU 147 147 27441 1 . ALA 148 148 27441 1 . THR 149 149 27441 1 . GLY 150 150 27441 1 . PHE 151 151 27441 1 . TYR 152 152 27441 1 . PRO 153 153 27441 1 . ASP 154 154 27441 1 . HIS 155 155 27441 1 . VAL 156 156 27441 1 . GLU 157 157 27441 1 . LEU 158 158 27441 1 . SER 159 159 27441 1 . TRP 160 160 27441 1 . TRP 161 161 27441 1 . VAL 162 162 27441 1 . ASN 163 163 27441 1 . GLY 164 164 27441 1 . LYS 165 165 27441 1 . GLU 166 166 27441 1 . VAL 167 167 27441 1 . HIS 168 168 27441 1 . SER 169 169 27441 1 . GLY 170 170 27441 1 . VAL 171 171 27441 1 . CYS 172 172 27441 1 . THR 173 173 27441 1 . ASP 174 174 27441 1 . PRO 175 175 27441 1 . GLN 176 176 27441 1 . PRO 177 177 27441 1 . LEU 178 178 27441 1 . LYS 179 179 27441 1 . GLU 180 180 27441 1 . GLN 181 181 27441 1 . PRO 182 182 27441 1 . ALA 183 183 27441 1 . LEU 184 184 27441 1 . ASN 185 185 27441 1 . ASP 186 186 27441 1 . SER 187 187 27441 1 . ARG 188 188 27441 1 . TYR 189 189 27441 1 . ALA 190 190 27441 1 . LEU 191 191 27441 1 . SER 192 192 27441 1 . SER 193 193 27441 1 . ARG 194 194 27441 1 . LEU 195 195 27441 1 . ARG 196 196 27441 1 . VAL 197 197 27441 1 . SER 198 198 27441 1 . ALA 199 199 27441 1 . THR 200 200 27441 1 . PHE 201 201 27441 1 . TRP 202 202 27441 1 . GLN 203 203 27441 1 . ASP 204 204 27441 1 . PRO 205 205 27441 1 . ARG 206 206 27441 1 . ASN 207 207 27441 1 . HIS 208 208 27441 1 . PHE 209 209 27441 1 . ARG 210 210 27441 1 . CYS 211 211 27441 1 . GLN 212 212 27441 1 . VAL 213 213 27441 1 . GLN 214 214 27441 1 . PHE 215 215 27441 1 . TYR 216 216 27441 1 . GLY 217 217 27441 1 . LEU 218 218 27441 1 . SER 219 219 27441 1 . GLU 220 220 27441 1 . ASN 221 221 27441 1 . ASP 222 222 27441 1 . GLU 223 223 27441 1 . TRP 224 224 27441 1 . THR 225 225 27441 1 . GLN 226 226 27441 1 . ASP 227 227 27441 1 . ARG 228 228 27441 1 . ALA 229 229 27441 1 . LYS 230 230 27441 1 . PRO 231 231 27441 1 . VAL 232 232 27441 1 . THR 233 233 27441 1 . GLN 234 234 27441 1 . ILE 235 235 27441 1 . VAL 236 236 27441 1 . SER 237 237 27441 1 . ALA 238 238 27441 1 . GLU 239 239 27441 1 . ALA 240 240 27441 1 . TRP 241 241 27441 1 . GLY 242 242 27441 1 . ARG 243 243 27441 1 . ALA 244 244 27441 1 . ASP 245 245 27441 1 stop_ save_ save_A6TCR_alpha _Entity.Sf_category entity _Entity.Sf_framecode A6TCR_alpha _Entity.Entry_ID 27441 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name A6TCR_alpha _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 ; MQKEVEQNSGPLSVPEGAIA SLNCTYSDRGSQSFFWYRQY SGKSPELIMSIYSNGDKEDG RFTAQLNKASQYVSLLIRDS QPSDSATYLCAVTTDSWGKL QFGAGTQVVVTPDIQNPDPA VYQLRDSKSSDKSVCLFTDF DSQTNVSQSKDSDVYITDKC VLDMRSMDFKSNSAVAWSNK SDFACANAFNNSIIPEDTFF PSPESS ; _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 206 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 MET . 27441 2 2 0 GLN . 27441 2 3 1 LYS . 27441 2 4 2 GLU . 27441 2 5 3 VAL . 27441 2 6 4 GLU . 27441 2 7 5 GLN . 27441 2 8 6 ASN . 27441 2 9 7 SER . 27441 2 10 8 GLY . 27441 2 11 9 PRO . 27441 2 12 10 LEU . 27441 2 13 11 SER . 27441 2 14 12 VAL . 27441 2 15 13 PRO . 27441 2 16 14 GLU . 27441 2 17 15 GLY . 27441 2 18 16 ALA . 27441 2 19 17 ILE . 27441 2 20 18 ALA . 27441 2 21 19 SER . 27441 2 22 20 LEU . 27441 2 23 21 ASN . 27441 2 24 22 CYS . 27441 2 25 23 THR . 27441 2 26 24 TYR . 27441 2 27 25 SER . 27441 2 28 26 ASP . 27441 2 29 27 ARG . 27441 2 30 28 GLY . 27441 2 31 29 SER . 27441 2 32 30 GLN . 27441 2 33 31 SER . 27441 2 34 32 PHE . 27441 2 35 33 PHE . 27441 2 36 34 TRP . 27441 2 37 35 TYR . 27441 2 38 36 ARG . 27441 2 39 37 GLN . 27441 2 40 38 TYR . 27441 2 41 39 SER . 27441 2 42 40 GLY . 27441 2 43 41 LYS . 27441 2 44 42 SER . 27441 2 45 43 PRO . 27441 2 46 44 GLU . 27441 2 47 45 LEU . 27441 2 48 46 ILE . 27441 2 49 47 MET . 27441 2 50 48 SER . 27441 2 51 49 ILE . 27441 2 52 50 TYR . 27441 2 53 51 SER . 27441 2 54 52 ASN . 27441 2 55 53 GLY . 27441 2 56 54 ASP . 27441 2 57 55 LYS . 27441 2 58 56 GLU . 27441 2 59 57 ASP . 27441 2 60 58 GLY . 27441 2 61 59 ARG . 27441 2 62 60 PHE . 27441 2 63 61 THR . 27441 2 64 62 ALA . 27441 2 65 63 GLN . 27441 2 66 64 LEU . 27441 2 67 65 ASN . 27441 2 68 66 LYS . 27441 2 69 67 ALA . 27441 2 70 68 SER . 27441 2 71 69 GLN . 27441 2 72 70 TYR . 27441 2 73 71 VAL . 27441 2 74 72 SER . 27441 2 75 73 LEU . 27441 2 76 74 LEU . 27441 2 77 75 ILE . 27441 2 78 76 ARG . 27441 2 79 77 ASP . 27441 2 80 78 SER . 27441 2 81 79 GLN . 27441 2 82 80 PRO . 27441 2 83 81 SER . 27441 2 84 82 ASP . 27441 2 85 83 SER . 27441 2 86 84 ALA . 27441 2 87 85 THR . 27441 2 88 86 TYR . 27441 2 89 87 LEU . 27441 2 90 88 CYS . 27441 2 91 89 ALA . 27441 2 92 90 VAL . 27441 2 93 91 THR . 27441 2 94 92 THR . 27441 2 95 93 ASP . 27441 2 96 94 SER . 27441 2 97 95 TRP . 27441 2 98 96 GLY . 27441 2 99 97 LYS . 27441 2 100 98 LEU . 27441 2 101 99 GLN . 27441 2 102 100 PHE . 27441 2 103 101 GLY . 27441 2 104 102 ALA . 27441 2 105 103 GLY . 27441 2 106 104 THR . 27441 2 107 105 GLN . 27441 2 108 106 VAL . 27441 2 109 107 VAL . 27441 2 110 108 VAL . 27441 2 111 109 THR . 27441 2 112 110 PRO . 27441 2 113 111 ASP . 27441 2 114 112 ILE . 27441 2 115 113 GLN . 27441 2 116 114 ASN . 27441 2 117 115 PRO . 27441 2 118 116 ASP . 27441 2 119 117 PRO . 27441 2 120 118 ALA . 27441 2 121 119 VAL . 27441 2 122 120 TYR . 27441 2 123 121 GLN . 27441 2 124 122 LEU . 27441 2 125 123 ARG . 27441 2 126 124 ASP . 27441 2 127 125 SER . 27441 2 128 126 LYS . 27441 2 129 127 SER . 27441 2 130 128 SER . 27441 2 131 129 ASP . 27441 2 132 130 LYS . 27441 2 133 131 SER . 27441 2 134 132 VAL . 27441 2 135 133 CYS . 27441 2 136 134 LEU . 27441 2 137 135 PHE . 27441 2 138 136 THR . 27441 2 139 137 ASP . 27441 2 140 138 PHE . 27441 2 141 139 ASP . 27441 2 142 140 SER . 27441 2 143 141 GLN . 27441 2 144 142 THR . 27441 2 145 143 ASN . 27441 2 146 144 VAL . 27441 2 147 145 SER . 27441 2 148 146 GLN . 27441 2 149 147 SER . 27441 2 150 148 LYS . 27441 2 151 149 ASP . 27441 2 152 150 SER . 27441 2 153 151 ASP . 27441 2 154 152 VAL . 27441 2 155 153 TYR . 27441 2 156 154 ILE . 27441 2 157 155 THR . 27441 2 158 156 ASP . 27441 2 159 157 LYS . 27441 2 160 158 CYS . 27441 2 161 159 VAL . 27441 2 162 160 LEU . 27441 2 163 161 ASP . 27441 2 164 162 MET . 27441 2 165 163 ARG . 27441 2 166 164 SER . 27441 2 167 165 MET . 27441 2 168 166 ASP . 27441 2 169 167 PHE . 27441 2 170 168 LYS . 27441 2 171 169 SER . 27441 2 172 170 ASN . 27441 2 173 171 SER . 27441 2 174 172 ALA . 27441 2 175 173 VAL . 27441 2 176 174 ALA . 27441 2 177 175 TRP . 27441 2 178 176 SER . 27441 2 179 177 ASN . 27441 2 180 178 LYS . 27441 2 181 179 SER . 27441 2 182 180 ASP . 27441 2 183 181 PHE . 27441 2 184 182 ALA . 27441 2 185 183 CYS . 27441 2 186 184 ALA . 27441 2 187 185 ASN . 27441 2 188 186 ALA . 27441 2 189 187 PHE . 27441 2 190 188 ASN . 27441 2 191 189 ASN . 27441 2 192 190 SER . 27441 2 193 191 ILE . 27441 2 194 192 ILE . 27441 2 195 193 PRO . 27441 2 196 194 GLU . 27441 2 197 195 ASP . 27441 2 198 196 THR . 27441 2 199 197 PHE . 27441 2 200 198 PHE . 27441 2 201 199 PRO . 27441 2 202 200 SER . 27441 2 203 201 PRO . 27441 2 204 202 GLU . 27441 2 205 203 SER . 27441 2 206 204 SER . 27441 2 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 27441 2 . GLN 2 2 27441 2 . LYS 3 3 27441 2 . GLU 4 4 27441 2 . VAL 5 5 27441 2 . GLU 6 6 27441 2 . GLN 7 7 27441 2 . ASN 8 8 27441 2 . SER 9 9 27441 2 . GLY 10 10 27441 2 . PRO 11 11 27441 2 . LEU 12 12 27441 2 . SER 13 13 27441 2 . VAL 14 14 27441 2 . PRO 15 15 27441 2 . GLU 16 16 27441 2 . GLY 17 17 27441 2 . ALA 18 18 27441 2 . ILE 19 19 27441 2 . ALA 20 20 27441 2 . SER 21 21 27441 2 . LEU 22 22 27441 2 . ASN 23 23 27441 2 . CYS 24 24 27441 2 . THR 25 25 27441 2 . TYR 26 26 27441 2 . SER 27 27 27441 2 . ASP 28 28 27441 2 . ARG 29 29 27441 2 . GLY 30 30 27441 2 . SER 31 31 27441 2 . GLN 32 32 27441 2 . SER 33 33 27441 2 . PHE 34 34 27441 2 . PHE 35 35 27441 2 . TRP 36 36 27441 2 . TYR 37 37 27441 2 . ARG 38 38 27441 2 . GLN 39 39 27441 2 . TYR 40 40 27441 2 . SER 41 41 27441 2 . GLY 42 42 27441 2 . LYS 43 43 27441 2 . SER 44 44 27441 2 . PRO 45 45 27441 2 . GLU 46 46 27441 2 . LEU 47 47 27441 2 . ILE 48 48 27441 2 . MET 49 49 27441 2 . SER 50 50 27441 2 . ILE 51 51 27441 2 . TYR 52 52 27441 2 . SER 53 53 27441 2 . ASN 54 54 27441 2 . GLY 55 55 27441 2 . ASP 56 56 27441 2 . LYS 57 57 27441 2 . GLU 58 58 27441 2 . ASP 59 59 27441 2 . GLY 60 60 27441 2 . ARG 61 61 27441 2 . PHE 62 62 27441 2 . THR 63 63 27441 2 . ALA 64 64 27441 2 . GLN 65 65 27441 2 . LEU 66 66 27441 2 . ASN 67 67 27441 2 . LYS 68 68 27441 2 . ALA 69 69 27441 2 . SER 70 70 27441 2 . GLN 71 71 27441 2 . TYR 72 72 27441 2 . VAL 73 73 27441 2 . SER 74 74 27441 2 . LEU 75 75 27441 2 . LEU 76 76 27441 2 . ILE 77 77 27441 2 . ARG 78 78 27441 2 . ASP 79 79 27441 2 . SER 80 80 27441 2 . GLN 81 81 27441 2 . PRO 82 82 27441 2 . SER 83 83 27441 2 . ASP 84 84 27441 2 . SER 85 85 27441 2 . ALA 86 86 27441 2 . THR 87 87 27441 2 . TYR 88 88 27441 2 . LEU 89 89 27441 2 . CYS 90 90 27441 2 . ALA 91 91 27441 2 . VAL 92 92 27441 2 . THR 93 93 27441 2 . THR 94 94 27441 2 . ASP 95 95 27441 2 . SER 96 96 27441 2 . TRP 97 97 27441 2 . GLY 98 98 27441 2 . LYS 99 99 27441 2 . LEU 100 100 27441 2 . GLN 101 101 27441 2 . PHE 102 102 27441 2 . GLY 103 103 27441 2 . ALA 104 104 27441 2 . GLY 105 105 27441 2 . THR 106 106 27441 2 . GLN 107 107 27441 2 . VAL 108 108 27441 2 . VAL 109 109 27441 2 . VAL 110 110 27441 2 . THR 111 111 27441 2 . PRO 112 112 27441 2 . ASP 113 113 27441 2 . ILE 114 114 27441 2 . GLN 115 115 27441 2 . ASN 116 116 27441 2 . PRO 117 117 27441 2 . ASP 118 118 27441 2 . PRO 119 119 27441 2 . ALA 120 120 27441 2 . VAL 121 121 27441 2 . TYR 122 122 27441 2 . GLN 123 123 27441 2 . LEU 124 124 27441 2 . ARG 125 125 27441 2 . ASP 126 126 27441 2 . SER 127 127 27441 2 . LYS 128 128 27441 2 . SER 129 129 27441 2 . SER 130 130 27441 2 . ASP 131 131 27441 2 . LYS 132 132 27441 2 . SER 133 133 27441 2 . VAL 134 134 27441 2 . CYS 135 135 27441 2 . LEU 136 136 27441 2 . PHE 137 137 27441 2 . THR 138 138 27441 2 . ASP 139 139 27441 2 . PHE 140 140 27441 2 . ASP 141 141 27441 2 . SER 142 142 27441 2 . GLN 143 143 27441 2 . THR 144 144 27441 2 . ASN 145 145 27441 2 . VAL 146 146 27441 2 . SER 147 147 27441 2 . GLN 148 148 27441 2 . SER 149 149 27441 2 . LYS 150 150 27441 2 . ASP 151 151 27441 2 . SER 152 152 27441 2 . ASP 153 153 27441 2 . VAL 154 154 27441 2 . TYR 155 155 27441 2 . ILE 156 156 27441 2 . THR 157 157 27441 2 . ASP 158 158 27441 2 . LYS 159 159 27441 2 . CYS 160 160 27441 2 . VAL 161 161 27441 2 . LEU 162 162 27441 2 . ASP 163 163 27441 2 . MET 164 164 27441 2 . ARG 165 165 27441 2 . SER 166 166 27441 2 . MET 167 167 27441 2 . ASP 168 168 27441 2 . PHE 169 169 27441 2 . LYS 170 170 27441 2 . SER 171 171 27441 2 . ASN 172 172 27441 2 . SER 173 173 27441 2 . ALA 174 174 27441 2 . VAL 175 175 27441 2 . ALA 176 176 27441 2 . TRP 177 177 27441 2 . SER 178 178 27441 2 . ASN 179 179 27441 2 . LYS 180 180 27441 2 . SER 181 181 27441 2 . ASP 182 182 27441 2 . PHE 183 183 27441 2 . ALA 184 184 27441 2 . CYS 185 185 27441 2 . ALA 186 186 27441 2 . ASN 187 187 27441 2 . ALA 188 188 27441 2 . PHE 189 189 27441 2 . ASN 190 190 27441 2 . ASN 191 191 27441 2 . SER 192 192 27441 2 . ILE 193 193 27441 2 . ILE 194 194 27441 2 . PRO 195 195 27441 2 . GLU 196 196 27441 2 . ASP 197 197 27441 2 . THR 198 198 27441 2 . PHE 199 199 27441 2 . PHE 200 200 27441 2 . PRO 201 201 27441 2 . SER 202 202 27441 2 . PRO 203 203 27441 2 . GLU 204 204 27441 2 . SER 205 205 27441 2 . SER 206 206 27441 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 27441 _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 $A6TCR_beta . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'Homo sapiens' 27441 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 27441 _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 $A6TCR_beta . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-26b . . . 27441 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27441 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 A6TCR_beta '[U-13C; U-15N; U-2H]' . . 1 $A6TCR_beta . . 250 . . mM . . . . 27441 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27441 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27441 1 4 Pefabloc 'natural abundance' . . . . . . 0.1 . . mg/mL . . . . 27441 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 27441 _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' 100 . mM 27441 1 pH 7.0 . pH 27441 1 pressure 1 . atm 27441 1 temperature 303 . K 27441 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27441 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27441 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27441 1 collection 27441 1 'data analysis' 27441 1 processing 27441 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 27441 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27441 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'with cryo probe' _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 27441 _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 . 900 'with cryo probe' . . 27441 1 2 spectrometer_2 Bruker Avance . 600 'with cryo probe' . . 27441 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 27441 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27441 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27441 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27441 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27441 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27441 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27441 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27441 1 8 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27441 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 27441 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27441 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27441 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27441 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 27441 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27441 1 2 '3D HNCACB' . . . 27441 1 3 '3D CBCA(CO)NH' . . . 27441 1 5 '3D HNCO' . . . 27441 1 6 '3D HNCA' . . . 27441 1 7 '3D HN(CO)CA' . . . 27441 1 8 '3D HNCACO' . . . 27441 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 $TOPSPIN . . 27441 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 1 1 ASN C C 13 174.227 0 . 1 . . . . . 1 ASN C . 27441 1 2 . 1 1 1 1 ASN CA C 13 53.277 0 . 1 . . . . . 1 ASN CA . 27441 1 3 . 1 1 1 1 ASN CB C 13 38.664 0 . 1 . . . . . 1 ASN CB . 27441 1 4 . 1 1 2 2 ALA H H 1 9.432 0.007 . 1 . . . . . 2 ALA HN . 27441 1 5 . 1 1 2 2 ALA C C 13 178.487 0.000 . 1 . . . . . 2 ALA C . 27441 1 6 . 1 1 2 2 ALA CA C 13 52.881 0.071 . 1 . . . . . 2 ALA CA . 27441 1 7 . 1 1 2 2 ALA CB C 13 18.843 0.036 . 1 . . . . . 2 ALA CB . 27441 1 8 . 1 1 2 2 ALA N N 15 127.298 0.063 . 1 . . . . . 2 ALA N . 27441 1 9 . 1 1 3 3 GLY H H 1 8.663 0.002 . 1 . . . . . 3 GLY HN . 27441 1 10 . 1 1 3 3 GLY C C 13 173.134 0.12 . 1 . . . . . 3 GLY C . 27441 1 11 . 1 1 3 3 GLY CA C 13 44.859 0.081 . 1 . . . . . 3 GLY CA . 27441 1 12 . 1 1 3 3 GLY N N 15 109.126 0.085 . 1 . . . . . 3 GLY N . 27441 1 13 . 1 1 4 4 VAL H H 1 8.119 0.01 . 1 . . . . . 4 VAL HN . 27441 1 14 . 1 1 4 4 VAL C C 13 174.46 0 . 1 . . . . . 4 VAL C . 27441 1 15 . 1 1 4 4 VAL CA C 13 59.84 0.19 . 1 . . . . . 4 VAL CA . 27441 1 16 . 1 1 4 4 VAL CB C 13 32.124 0.045 . 1 . . . . . 4 VAL CB . 27441 1 17 . 1 1 4 4 VAL N N 15 123.549 0.113 . 1 . . . . . 4 VAL N . 27441 1 18 . 1 1 5 5 THR H H 1 8.869 0.003 . 1 . . . . . 5 THR HN . 27441 1 19 . 1 1 5 5 THR C C 13 176.144 0 . 1 . . . . . 5 THR C . 27441 1 20 . 1 1 5 5 THR CA C 13 58.259 0.05 . 1 . . . . . 5 THR CA . 27441 1 21 . 1 1 5 5 THR CB C 13 70.254 0.105 . 1 . . . . . 5 THR CB . 27441 1 22 . 1 1 5 5 THR N N 15 122.04 0.084 . 1 . . . . . 5 THR N . 27441 1 23 . 1 1 6 6 GLN H H 1 8.608 0.004 . 1 . . . . . 6 GLN HN . 27441 1 24 . 1 1 6 6 GLN CA C 13 58.305 0 . 1 . . . . . 6 GLN CA . 27441 1 25 . 1 1 6 6 GLN CB C 13 29.271 0 . 1 . . . . . 6 GLN CB . 27441 1 26 . 1 1 6 6 GLN N N 15 125.553 0.022 . 1 . . . . . 6 GLN N . 27441 1 27 . 1 1 7 7 THR H H 1 7.264 0 . 1 . . . . . 7 THR HN . 27441 1 28 . 1 1 7 7 THR N N 15 115.411 0 . 1 . . . . . 7 THR N . 27441 1 29 . 1 1 11 11 GLN C C 13 177.802 0 . 1 . . . . . 11 GLN C . 27441 1 30 . 1 1 12 12 VAL H H 1 7.451 0.003 . 1 . . . . . 12 VAL HN . 27441 1 31 . 1 1 12 12 VAL C C 13 175.884 0 . 1 . . . . . 12 VAL C . 27441 1 32 . 1 1 12 12 VAL CA C 13 60.841 0.014 . 1 . . . . . 12 VAL CA . 27441 1 33 . 1 1 12 12 VAL CB C 13 29.639 0.014 . 1 . . . . . 12 VAL CB . 27441 1 34 . 1 1 12 12 VAL N N 15 118.79 0 . 1 . . . . . 12 VAL N . 27441 1 35 . 1 1 13 13 LEU H H 1 8.442 0.002 . 1 . . . . . 13 LEU HN . 27441 1 36 . 1 1 13 13 LEU C C 13 174.514 0 . 1 . . . . . 13 LEU C . 27441 1 37 . 1 1 13 13 LEU CA C 13 52.669 0.077 . 1 . . . . . 13 LEU CA . 27441 1 38 . 1 1 13 13 LEU CB C 13 45.849 0.081 . 1 . . . . . 13 LEU CB . 27441 1 39 . 1 1 13 13 LEU N N 15 128.487 0.007 . 1 . . . . . 13 LEU N . 27441 1 40 . 1 1 14 14 LYS H H 1 8.478 0.002 . 1 . . . . . 14 LYS HN . 27441 1 41 . 1 1 14 14 LYS C C 13 176.624 0 . 1 . . . . . 14 LYS C . 27441 1 42 . 1 1 14 14 LYS CA C 13 53.474 0.03 . 1 . . . . . 14 LYS CA . 27441 1 43 . 1 1 14 14 LYS CB C 13 33.752 0.078 . 1 . . . . . 14 LYS CB . 27441 1 44 . 1 1 14 14 LYS N N 15 122.778 0.035 . 1 . . . . . 14 LYS N . 27441 1 45 . 1 1 15 15 THR H H 1 7.854 0.004 . 1 . . . . . 15 THR HN . 27441 1 46 . 1 1 15 15 THR C C 13 175.966 0 . 1 . . . . . 15 THR C . 27441 1 47 . 1 1 15 15 THR CA C 13 63.662 0.003 . 1 . . . . . 15 THR CA . 27441 1 48 . 1 1 15 15 THR CB C 13 68.647 0.016 . 1 . . . . . 15 THR CB . 27441 1 49 . 1 1 15 15 THR N N 15 119.482 0.109 . 1 . . . . . 15 THR N . 27441 1 50 . 1 1 16 16 GLY H H 1 9.818 0.002 . 1 . . . . . 16 GLY HN . 27441 1 51 . 1 1 16 16 GLY C C 13 173.884 0 . 1 . . . . . 16 GLY C . 27441 1 52 . 1 1 16 16 GLY CA C 13 44.044 0.015 . 1 . . . . . 16 GLY CA . 27441 1 53 . 1 1 16 16 GLY N N 15 115.906 0.11 . 1 . . . . . 16 GLY N . 27441 1 54 . 1 1 17 17 GLN H H 1 7.953 0.001 . 1 . . . . . 17 GLN HN . 27441 1 55 . 1 1 17 17 GLN C C 13 174.925 0 . 1 . . . . . 17 GLN C . 27441 1 56 . 1 1 17 17 GLN CA C 13 56.183 0.107 . 1 . . . . . 17 GLN CA . 27441 1 57 . 1 1 17 17 GLN CB C 13 30.056 0.083 . 1 . . . . . 17 GLN CB . 27441 1 58 . 1 1 17 17 GLN N N 15 121.609 0.06 . 1 . . . . . 17 GLN N . 27441 1 59 . 1 1 18 18 SER H H 1 8.222 0.002 . 1 . . . . . 18 SER HN . 27441 1 60 . 1 1 18 18 SER C C 13 174.049 0 . 1 . . . . . 18 SER C . 27441 1 61 . 1 1 18 18 SER CA C 13 56.017 0.018 . 1 . . . . . 18 SER CA . 27441 1 62 . 1 1 18 18 SER CB C 13 65.51 0.045 . 1 . . . . . 18 SER CB . 27441 1 63 . 1 1 18 18 SER N N 15 115.715 0.087 . 1 . . . . . 18 SER N . 27441 1 64 . 1 1 19 19 MET H H 1 8.002 0.005 . 1 . . . . . 19 MET HN . 27441 1 65 . 1 1 19 19 MET C C 13 173.172 0 . 1 . . . . . 19 MET C . 27441 1 66 . 1 1 19 19 MET CA C 13 55.022 0.215 . 1 . . . . . 19 MET CA . 27441 1 67 . 1 1 19 19 MET CB C 13 34.772 0.106 . 1 . . . . . 19 MET CB . 27441 1 68 . 1 1 19 19 MET N N 15 119.74 0.158 . 1 . . . . . 19 MET N . 27441 1 69 . 1 1 20 20 THR H H 1 8.335 0.002 . 1 . . . . . 20 THR HN . 27441 1 70 . 1 1 20 20 THR C C 13 172.871 0 . 1 . . . . . 20 THR C . 27441 1 71 . 1 1 20 20 THR CA C 13 61.618 0.023 . 1 . . . . . 20 THR CA . 27441 1 72 . 1 1 20 20 THR CB C 13 69.934 0.023 . 1 . . . . . 20 THR CB . 27441 1 73 . 1 1 20 20 THR N N 15 121.999 0.089 . 1 . . . . . 20 THR N . 27441 1 74 . 1 1 21 21 LEU H H 1 9.565 0.005 . 1 . . . . . 21 LEU HN . 27441 1 75 . 1 1 21 21 LEU C C 13 175.268 0 . 1 . . . . . 21 LEU C . 27441 1 76 . 1 1 21 21 LEU CA C 13 54.342 0.186 . 1 . . . . . 21 LEU CA . 27441 1 77 . 1 1 21 21 LEU CB C 13 40.755 0.021 . 1 . . . . . 21 LEU CB . 27441 1 78 . 1 1 21 21 LEU N N 15 129.987 0.104 . 1 . . . . . 21 LEU N . 27441 1 79 . 1 1 22 22 GLN H H 1 8.357 0.005 . 1 . . . . . 22 GLN HN . 27441 1 80 . 1 1 22 22 GLN C C 13 176.117 0 . 1 . . . . . 22 GLN C . 27441 1 81 . 1 1 22 22 GLN CA C 13 54.678 0.178 . 1 . . . . . 22 GLN CA . 27441 1 82 . 1 1 22 22 GLN CB C 13 28.378 0.095 . 1 . . . . . 22 GLN CB . 27441 1 83 . 1 1 22 22 GLN N N 15 120.467 0.007 . 1 . . . . . 22 GLN N . 27441 1 84 . 1 1 23 23 CYS H H 1 8.33 0.012 . 1 . . . . . 23 CYS HN . 27441 1 85 . 1 1 23 23 CYS C C 13 171.706 0 . 1 . . . . . 23 CYS C . 27441 1 86 . 1 1 23 23 CYS CA C 13 53.895 0.248 . 1 . . . . . 23 CYS CA . 27441 1 87 . 1 1 23 23 CYS CB C 13 42.029 0 . 1 . . . . . 23 CYS CB . 27441 1 88 . 1 1 23 23 CYS N N 15 121.844 0 . 1 . . . . . 23 CYS N . 27441 1 89 . 1 1 24 24 ALA H H 1 8.678 0.005 . 1 . . . . . 24 ALA HN . 27441 1 90 . 1 1 24 24 ALA C C 13 175.72 0 . 1 . . . . . 24 ALA C . 27441 1 91 . 1 1 24 24 ALA CA C 13 49.962 0.004 . 1 . . . . . 24 ALA CA . 27441 1 92 . 1 1 24 24 ALA CB C 13 22.828 0.086 . 1 . . . . . 24 ALA CB . 27441 1 93 . 1 1 24 24 ALA N N 15 130.487 0.079 . 1 . . . . . 24 ALA N . 27441 1 94 . 1 1 25 25 GLN H H 1 8.691 0.002 . 1 . . . . . 25 GLN HN . 27441 1 95 . 1 1 25 25 GLN C C 13 175.48 0 . 1 . . . . . 25 GLN C . 27441 1 96 . 1 1 25 25 GLN CA C 13 53.639 0 . 1 . . . . . 25 GLN CA . 27441 1 97 . 1 1 25 25 GLN CB C 13 28.282 0 . 1 . . . . . 25 GLN CB . 27441 1 98 . 1 1 25 25 GLN N N 15 112.804 0.204 . 1 . . . . . 25 GLN N . 27441 1 99 . 1 1 26 26 ASP C C 13 176.61 0 . 1 . . . . . 26 ASP C . 27441 1 100 . 1 1 26 26 ASP CA C 13 51.596 0 . 1 . . . . . 26 ASP CA . 27441 1 101 . 1 1 26 26 ASP CB C 13 39.817 0 . 1 . . . . . 26 ASP CB . 27441 1 102 . 1 1 27 27 MET H H 1 7.311 0.015 . 1 . . . . . 27 MET HN . 27441 1 103 . 1 1 27 27 MET C C 13 175.161 0.003 . 1 . . . . . 27 MET C . 27441 1 104 . 1 1 27 27 MET CA C 13 55.267 0.138 . 1 . . . . . 27 MET CA . 27441 1 105 . 1 1 27 27 MET CB C 13 31.433 0.193 . 1 . . . . . 27 MET CB . 27441 1 106 . 1 1 27 27 MET N N 15 118.19 0.008 . 1 . . . . . 27 MET N . 27441 1 107 . 1 1 28 28 ASN H H 1 9.126 0.004 . 1 . . . . . 28 ASN HN . 27441 1 108 . 1 1 28 28 ASN C C 13 175.816 0 . 1 . . . . . 28 ASN C . 27441 1 109 . 1 1 28 28 ASN CA C 13 53.993 0.287 . 1 . . . . . 28 ASN CA . 27441 1 110 . 1 1 28 28 ASN CB C 13 36.95 0.061 . 1 . . . . . 28 ASN CB . 27441 1 111 . 1 1 28 28 ASN N N 15 118.581 0.022 . 1 . . . . . 28 ASN N . 27441 1 112 . 1 1 29 29 HIS H H 1 8.183 0.006 . 1 . . . . . 29 HIS HN . 27441 1 113 . 1 1 29 29 HIS C C 13 175.822 0 . 1 . . . . . 29 HIS C . 27441 1 114 . 1 1 29 29 HIS CA C 13 55.09 0 . 1 . . . . . 29 HIS CA . 27441 1 115 . 1 1 29 29 HIS CB C 13 30.677 0 . 1 . . . . . 29 HIS CB . 27441 1 116 . 1 1 29 29 HIS N N 15 119.802 0.146 . 1 . . . . . 29 HIS N . 27441 1 117 . 1 1 31 31 TYR C C 13 176.199 0 . 1 . . . . . 31 TYR C . 27441 1 118 . 1 1 31 31 TYR CA C 13 56.791 0 . 1 . . . . . 31 TYR CA . 27441 1 119 . 1 1 31 31 TYR CB C 13 43.563 0 . 1 . . . . . 31 TYR CB . 27441 1 120 . 1 1 32 32 MET H H 1 8.917 0.007 . 1 . . . . . 32 MET HN . 27441 1 121 . 1 1 32 32 MET C C 13 174.298 0.066 . 1 . . . . . 32 MET C . 27441 1 122 . 1 1 32 32 MET CA C 13 53.367 0.038 . 1 . . . . . 32 MET CA . 27441 1 123 . 1 1 32 32 MET CB C 13 31.364 0.094 . 1 . . . . . 32 MET CB . 27441 1 124 . 1 1 32 32 MET N N 15 115.601 0.089 . 1 . . . . . 32 MET N . 27441 1 125 . 1 1 33 33 SER H H 1 8.759 0.002 . 1 . . . . . 33 SER HN . 27441 1 126 . 1 1 33 33 SER N N 15 125.199 0 . 1 . . . . . 33 SER N . 27441 1 127 . 1 1 36 36 ARG C C 13 174.007 0 . 1 . . . . . 36 ARG C . 27441 1 128 . 1 1 36 36 ARG CA C 13 58.582 0 . 1 . . . . . 36 ARG CA . 27441 1 129 . 1 1 36 36 ARG CB C 13 29.16 0 . 1 . . . . . 36 ARG CB . 27441 1 130 . 1 1 37 37 GLN H H 1 7.485 0.003 . 1 . . . . . 37 GLN HN . 27441 1 131 . 1 1 37 37 GLN C C 13 174.812 0.01 . 1 . . . . . 37 GLN C . 27441 1 132 . 1 1 37 37 GLN CA C 13 54.516 0.067 . 1 . . . . . 37 GLN CA . 27441 1 133 . 1 1 37 37 GLN CB C 13 27.006 0.044 . 1 . . . . . 37 GLN CB . 27441 1 134 . 1 1 37 37 GLN N N 15 112.48 0.173 . 1 . . . . . 37 GLN N . 27441 1 135 . 1 1 38 38 ASP H H 1 6.818 0.007 . 1 . . . . . 38 ASP HN . 27441 1 136 . 1 1 38 38 ASP C C 13 174.795 0 . 1 . . . . . 38 ASP C . 27441 1 137 . 1 1 38 38 ASP CA C 13 49.947 0 . 1 . . . . . 38 ASP CA . 27441 1 138 . 1 1 38 38 ASP CB C 13 41.334 0 . 1 . . . . . 38 ASP CB . 27441 1 139 . 1 1 38 38 ASP N N 15 120.489 0.045 . 1 . . . . . 38 ASP N . 27441 1 140 . 1 1 39 39 PRO C C 13 174.473 0 . 1 . . . . . 39 PRO C . 27441 1 141 . 1 1 39 39 PRO CA C 13 62.089 0 . 1 . . . . . 39 PRO CA . 27441 1 142 . 1 1 39 39 PRO CB C 13 30.311 0 . 1 . . . . . 39 PRO CB . 27441 1 143 . 1 1 40 40 GLY H H 1 7.264 0.004 . 1 . . . . . 40 GLY HN . 27441 1 144 . 1 1 40 40 GLY C C 13 171.425 0 . 1 . . . . . 40 GLY C . 27441 1 145 . 1 1 40 40 GLY CA C 13 44.424 0.324 . 1 . . . . . 40 GLY CA . 27441 1 146 . 1 1 40 40 GLY N N 15 106.711 0.113 . 1 . . . . . 40 GLY N . 27441 1 147 . 1 1 41 41 MET H H 1 7.92 0.008 . 1 . . . . . 41 MET HN . 27441 1 148 . 1 1 41 41 MET C C 13 176.678 0 . 1 . . . . . 41 MET C . 27441 1 149 . 1 1 41 41 MET CA C 13 54.567 0.067 . 1 . . . . . 41 MET CA . 27441 1 150 . 1 1 41 41 MET CB C 13 34.546 0.174 . 1 . . . . . 41 MET CB . 27441 1 151 . 1 1 41 41 MET N N 15 119.834 0.122 . 1 . . . . . 41 MET N . 27441 1 152 . 1 1 42 42 GLY H H 1 8.214 0.004 . 1 . . . . . 42 GLY HN . 27441 1 153 . 1 1 42 42 GLY C C 13 173.453 0 . 1 . . . . . 42 GLY C . 27441 1 154 . 1 1 42 42 GLY CA C 13 45.076 0.136 . 1 . . . . . 42 GLY CA . 27441 1 155 . 1 1 42 42 GLY N N 15 108.356 0.084 . 1 . . . . . 42 GLY N . 27441 1 156 . 1 1 43 43 LEU H H 1 7.885 0.003 . 1 . . . . . 43 LEU HN . 27441 1 157 . 1 1 43 43 LEU C C 13 176.466 0 . 1 . . . . . 43 LEU C . 27441 1 158 . 1 1 43 43 LEU CA C 13 54.362 0 . 1 . . . . . 43 LEU CA . 27441 1 159 . 1 1 43 43 LEU CB C 13 42.308 0 . 1 . . . . . 43 LEU CB . 27441 1 160 . 1 1 43 43 LEU N N 15 119.793 0.051 . 1 . . . . . 43 LEU N . 27441 1 161 . 1 1 51 51 GLY C C 13 171.528 0 . 1 . . . . . 51 GLY C . 27441 1 162 . 1 1 51 51 GLY CA C 13 44.063 0 . 1 . . . . . 51 GLY CA . 27441 1 163 . 1 1 52 52 ALA H H 1 8.67 0.002 . 1 . . . . . 52 ALA HN . 27441 1 164 . 1 1 52 52 ALA C C 13 178.74 0 . 1 . . . . . 52 ALA C . 27441 1 165 . 1 1 52 52 ALA CA C 13 53.541 0.41 . 1 . . . . . 52 ALA CA . 27441 1 166 . 1 1 52 52 ALA CB C 13 16.525 0 . 1 . . . . . 52 ALA CB . 27441 1 167 . 1 1 52 52 ALA N N 15 121.511 0.015 . 1 . . . . . 52 ALA N . 27441 1 168 . 1 1 53 53 GLY H H 1 8.04 0.007 . 1 . . . . . 53 GLY HN . 27441 1 169 . 1 1 53 53 GLY C C 13 174.076 0 . 1 . . . . . 53 GLY C . 27441 1 170 . 1 1 53 53 GLY CA C 13 45.186 0.218 . 1 . . . . . 53 GLY CA . 27441 1 171 . 1 1 53 53 GLY N N 15 108.108 0.044 . 1 . . . . . 53 GLY N . 27441 1 172 . 1 1 54 54 ILE H H 1 7.949 0.001 . 1 . . . . . 54 ILE HN . 27441 1 173 . 1 1 54 54 ILE C C 13 174.723 0.017 . 1 . . . . . 54 ILE C . 27441 1 174 . 1 1 54 54 ILE CA C 13 60.463 0.073 . 1 . . . . . 54 ILE CA . 27441 1 175 . 1 1 54 54 ILE CB C 13 39.605 0.075 . 1 . . . . . 54 ILE CB . 27441 1 176 . 1 1 54 54 ILE N N 15 122.496 0.041 . 1 . . . . . 54 ILE N . 27441 1 177 . 1 1 55 55 THR H H 1 8.17 0.003 . 1 . . . . . 55 THR HN . 27441 1 178 . 1 1 55 55 THR C C 13 171.994 0 . 1 . . . . . 55 THR C . 27441 1 179 . 1 1 55 55 THR CA C 13 60.203 0.023 . 1 . . . . . 55 THR CA . 27441 1 180 . 1 1 55 55 THR CB C 13 71.222 0.071 . 1 . . . . . 55 THR CB . 27441 1 181 . 1 1 55 55 THR N N 15 117.363 0.125 . 1 . . . . . 55 THR N . 27441 1 182 . 1 1 56 56 ASP H H 1 8.636 0.003 . 1 . . . . . 56 ASP HN . 27441 1 183 . 1 1 56 56 ASP C C 13 174.131 0 . 1 . . . . . 56 ASP C . 27441 1 184 . 1 1 56 56 ASP CA C 13 53.034 0.014 . 1 . . . . . 56 ASP CA . 27441 1 185 . 1 1 56 56 ASP CB C 13 44.186 0.177 . 1 . . . . . 56 ASP CB . 27441 1 186 . 1 1 56 56 ASP N N 15 119.62 0 . 1 . . . . . 56 ASP N . 27441 1 187 . 1 1 57 57 GLN H H 1 8.521 0.002 . 1 . . . . . 57 GLN HN . 27441 1 188 . 1 1 57 57 GLN C C 13 176.925 0 . 1 . . . . . 57 GLN C . 27441 1 189 . 1 1 57 57 GLN CA C 13 55.726 0.08 . 1 . . . . . 57 GLN CA . 27441 1 190 . 1 1 57 57 GLN CB C 13 30.154 0.01 . 1 . . . . . 57 GLN CB . 27441 1 191 . 1 1 57 57 GLN N N 15 118.649 0.039 . 1 . . . . . 57 GLN N . 27441 1 192 . 1 1 58 58 GLY H H 1 7.709 0.004 . 1 . . . . . 58 GLY HN . 27441 1 193 . 1 1 58 58 GLY C C 13 174.049 0 . 1 . . . . . 58 GLY C . 27441 1 194 . 1 1 58 58 GLY CA C 13 43.151 0.184 . 1 . . . . . 58 GLY CA . 27441 1 195 . 1 1 58 58 GLY N N 15 108.92 0.024 . 1 . . . . . 58 GLY N . 27441 1 196 . 1 1 59 59 GLU H H 1 7.706 0.024 . 1 . . . . . 59 GLU HN . 27441 1 197 . 1 1 59 59 GLU C C 13 179.425 0 . 1 . . . . . 59 GLU C . 27441 1 198 . 1 1 59 59 GLU N N 15 122.562 0.232 . 1 . . . . . 59 GLU N . 27441 1 199 . 1 1 63 63 GLY C C 13 176.089 0 . 1 . . . . . 63 GLY C . 27441 1 200 . 1 1 63 63 GLY CA C 13 44.233 0 . 1 . . . . . 63 GLY CA . 27441 1 201 . 1 1 64 64 TYR H H 1 7.995 0.003 . 1 . . . . . 64 TYR HN . 27441 1 202 . 1 1 64 64 TYR C C 13 175.99 0.017 . 1 . . . . . 64 TYR C . 27441 1 203 . 1 1 64 64 TYR CA C 13 55.5 0.069 . 1 . . . . . 64 TYR CA . 27441 1 204 . 1 1 64 64 TYR CB C 13 41.939 0.068 . 1 . . . . . 64 TYR CB . 27441 1 205 . 1 1 64 64 TYR N N 15 118.873 0.009 . 1 . . . . . 64 TYR N . 27441 1 206 . 1 1 65 65 ASN H H 1 9.092 0.004 . 1 . . . . . 65 ASN HN . 27441 1 207 . 1 1 65 65 ASN C C 13 172.679 0 . 1 . . . . . 65 ASN C . 27441 1 208 . 1 1 65 65 ASN CA C 13 51.84 0.166 . 1 . . . . . 65 ASN CA . 27441 1 209 . 1 1 65 65 ASN CB C 13 42.573 0.064 . 1 . . . . . 65 ASN CB . 27441 1 210 . 1 1 65 65 ASN N N 15 121.967 0.059 . 1 . . . . . 65 ASN N . 27441 1 211 . 1 1 66 66 VAL H H 1 7.993 0.002 . 1 . . . . . 66 VAL HN . 27441 1 212 . 1 1 66 66 VAL C C 13 174.788 0 . 1 . . . . . 66 VAL C . 27441 1 213 . 1 1 66 66 VAL CA C 13 58.7 0.087 . 1 . . . . . 66 VAL CA . 27441 1 214 . 1 1 66 66 VAL CB C 13 35.392 0.032 . 1 . . . . . 66 VAL CB . 27441 1 215 . 1 1 66 66 VAL N N 15 113.406 0.087 . 1 . . . . . 66 VAL N . 27441 1 216 . 1 1 67 67 SER H H 1 6.998 0.01 . 1 . . . . . 67 SER HN . 27441 1 217 . 1 1 67 67 SER C C 13 171.337 0 . 1 . . . . . 67 SER C . 27441 1 218 . 1 1 67 67 SER CA C 13 56.912 0.055 . 1 . . . . . 67 SER CA . 27441 1 219 . 1 1 67 67 SER CB C 13 65.614 0.047 . 1 . . . . . 67 SER CB . 27441 1 220 . 1 1 67 67 SER N N 15 112.115 0.08 . 1 . . . . . 67 SER N . 27441 1 221 . 1 1 68 68 ARG H H 1 8.987 0.004 . 1 . . . . . 68 ARG HN . 27441 1 222 . 1 1 68 68 ARG C C 13 175.233 0 . 1 . . . . . 68 ARG C . 27441 1 223 . 1 1 68 68 ARG CA C 13 53.458 0 . 1 . . . . . 68 ARG CA . 27441 1 224 . 1 1 68 68 ARG CB C 13 29.405 0 . 1 . . . . . 68 ARG CB . 27441 1 225 . 1 1 68 68 ARG N N 15 124.558 0.003 . 1 . . . . . 68 ARG N . 27441 1 226 . 1 1 69 69 SER C C 13 174.638 0 . 1 . . . . . 69 SER C . 27441 1 227 . 1 1 69 69 SER CA C 13 57.268 0 . 1 . . . . . 69 SER CA . 27441 1 228 . 1 1 69 69 SER CB C 13 63.517 0 . 1 . . . . . 69 SER CB . 27441 1 229 . 1 1 70 70 THR H H 1 8.266 0.003 . 1 . . . . . 70 THR HN . 27441 1 230 . 1 1 70 70 THR C C 13 173.422 0.024 . 1 . . . . . 70 THR C . 27441 1 231 . 1 1 70 70 THR CA C 13 58.341 0.24 . 1 . . . . . 70 THR CA . 27441 1 232 . 1 1 70 70 THR CB C 13 72.04 0.019 . 1 . . . . . 70 THR CB . 27441 1 233 . 1 1 70 70 THR N N 15 111.862 0.034 . 1 . . . . . 70 THR N . 27441 1 234 . 1 1 71 71 THR H H 1 8.555 0.004 . 1 . . . . . 71 THR HN . 27441 1 235 . 1 1 71 71 THR C C 13 176.213 0 . 1 . . . . . 71 THR C . 27441 1 236 . 1 1 71 71 THR CA C 13 65.091 0.127 . 1 . . . . . 71 THR CA . 27441 1 237 . 1 1 71 71 THR CB C 13 68.575 0.044 . 1 . . . . . 71 THR CB . 27441 1 238 . 1 1 71 71 THR N N 15 115.579 0.089 . 1 . . . . . 71 THR N . 27441 1 239 . 1 1 72 72 GLU H H 1 8.64 0.01 . 1 . . . . . 72 GLU HN . 27441 1 240 . 1 1 72 72 GLU C C 13 175.364 0 . 1 . . . . . 72 GLU C . 27441 1 241 . 1 1 72 72 GLU CA C 13 59.891 0.045 . 1 . . . . . 72 GLU CA . 27441 1 242 . 1 1 72 72 GLU CB C 13 30.084 0.082 . 1 . . . . . 72 GLU CB . 27441 1 243 . 1 1 72 72 GLU N N 15 118.061 0.138 . 1 . . . . . 72 GLU N . 27441 1 244 . 1 1 73 73 ASP H H 1 6.933 0.009 . 1 . . . . . 73 ASP HN . 27441 1 245 . 1 1 73 73 ASP C C 13 176.432 0 . 1 . . . . . 73 ASP C . 27441 1 246 . 1 1 73 73 ASP CA C 13 53.463 0.058 . 1 . . . . . 73 ASP CA . 27441 1 247 . 1 1 73 73 ASP CB C 13 44.591 0.162 . 1 . . . . . 73 ASP CB . 27441 1 248 . 1 1 73 73 ASP N N 15 113.745 0.068 . 1 . . . . . 73 ASP N . 27441 1 249 . 1 1 74 74 PHE H H 1 9.002 0.008 . 1 . . . . . 74 PHE HN . 27441 1 250 . 1 1 74 74 PHE C C 13 175.096 0 . 1 . . . . . 74 PHE C . 27441 1 251 . 1 1 74 74 PHE CA C 13 53.65 0 . 1 . . . . . 74 PHE CA . 27441 1 252 . 1 1 74 74 PHE CB C 13 39.185 0 . 1 . . . . . 74 PHE CB . 27441 1 253 . 1 1 74 74 PHE N N 15 126.723 0.024 . 1 . . . . . 74 PHE N . 27441 1 254 . 1 1 75 75 PRO C C 13 175.637 0 . 1 . . . . . 75 PRO C . 27441 1 255 . 1 1 75 75 PRO CA C 13 63.24 0 . 1 . . . . . 75 PRO CA . 27441 1 256 . 1 1 75 75 PRO CB C 13 28.338 0 . 1 . . . . . 75 PRO CB . 27441 1 257 . 1 1 76 76 LEU H H 1 8.125 0.003 . 1 . . . . . 76 LEU HN . 27441 1 258 . 1 1 76 76 LEU C C 13 174.202 0.072 . 1 . . . . . 76 LEU C . 27441 1 259 . 1 1 76 76 LEU CA C 13 52.912 0.083 . 1 . . . . . 76 LEU CA . 27441 1 260 . 1 1 76 76 LEU CB C 13 41.087 0.093 . 1 . . . . . 76 LEU CB . 27441 1 261 . 1 1 76 76 LEU N N 15 122.378 0.135 . 1 . . . . . 76 LEU N . 27441 1 262 . 1 1 77 77 ARG H H 1 9.153 0.002 . 1 . . . . . 77 ARG HN . 27441 1 263 . 1 1 77 77 ARG C C 13 175.72 0 . 1 . . . . . 77 ARG C . 27441 1 264 . 1 1 77 77 ARG CA C 13 54.155 0.044 . 1 . . . . . 77 ARG CA . 27441 1 265 . 1 1 77 77 ARG CB C 13 31.474 0.042 . 1 . . . . . 77 ARG CB . 27441 1 266 . 1 1 77 77 ARG N N 15 126.502 0.051 . 1 . . . . . 77 ARG N . 27441 1 267 . 1 1 78 78 LEU H H 1 8.734 0.002 . 1 . . . . . 78 LEU HN . 27441 1 268 . 1 1 78 78 LEU C C 13 175.884 0 . 1 . . . . . 78 LEU C . 27441 1 269 . 1 1 78 78 LEU CA C 13 55.079 0.196 . 1 . . . . . 78 LEU CA . 27441 1 270 . 1 1 78 78 LEU CB C 13 40.611 0.081 . 1 . . . . . 78 LEU CB . 27441 1 271 . 1 1 78 78 LEU N N 15 127.637 0 . 1 . . . . . 78 LEU N . 27441 1 272 . 1 1 79 79 LEU H H 1 7.428 0.005 . 1 . . . . . 79 LEU HN . 27441 1 273 . 1 1 79 79 LEU C C 13 177.692 0 . 1 . . . . . 79 LEU C . 27441 1 274 . 1 1 79 79 LEU CA C 13 56.608 0.125 . 1 . . . . . 79 LEU CA . 27441 1 275 . 1 1 79 79 LEU CB C 13 41.153 0.034 . 1 . . . . . 79 LEU CB . 27441 1 276 . 1 1 79 79 LEU N N 15 124.055 0.133 . 1 . . . . . 79 LEU N . 27441 1 277 . 1 1 80 80 SER H H 1 8.322 0.002 . 1 . . . . . 80 SER HN . 27441 1 278 . 1 1 80 80 SER C C 13 173.254 0 . 1 . . . . . 80 SER C . 27441 1 279 . 1 1 80 80 SER CA C 13 56.608 0.052 . 1 . . . . . 80 SER CA . 27441 1 280 . 1 1 80 80 SER CB C 13 61.633 0.127 . 1 . . . . . 80 SER CB . 27441 1 281 . 1 1 80 80 SER N N 15 113.908 0.03 . 1 . . . . . 80 SER N . 27441 1 282 . 1 1 81 81 ALA H H 1 8.708 0.003 . 1 . . . . . 81 ALA HN . 27441 1 283 . 1 1 81 81 ALA C C 13 177.528 0 . 1 . . . . . 81 ALA C . 27441 1 284 . 1 1 81 81 ALA CA C 13 53.236 0.106 . 1 . . . . . 81 ALA CA . 27441 1 285 . 1 1 81 81 ALA CB C 13 18.834 0.046 . 1 . . . . . 81 ALA CB . 27441 1 286 . 1 1 81 81 ALA N N 15 127.491 0.037 . 1 . . . . . 81 ALA N . 27441 1 287 . 1 1 82 82 ALA H H 1 8.359 0.003 . 1 . . . . . 82 ALA HN . 27441 1 288 . 1 1 82 82 ALA C C 13 176.22 0 . 1 . . . . . 82 ALA C . 27441 1 289 . 1 1 82 82 ALA CA C 13 54.568 0 . 1 . . . . . 82 ALA CA . 27441 1 290 . 1 1 82 82 ALA CB C 13 19.241 0 . 1 . . . . . 82 ALA CB . 27441 1 291 . 1 1 82 82 ALA N N 15 126.391 0.129 . 1 . . . . . 82 ALA N . 27441 1 292 . 1 1 84 84 SER C C 13 175.487 0 . 1 . . . . . 84 SER C . 27441 1 293 . 1 1 84 84 SER CA C 13 59.952 0 . 1 . . . . . 84 SER CA . 27441 1 294 . 1 1 84 84 SER CB C 13 62.417 0 . 1 . . . . . 84 SER CB . 27441 1 295 . 1 1 85 85 GLN H H 1 8.666 0.002 . 1 . . . . . 85 GLN HN . 27441 1 296 . 1 1 85 85 GLN C C 13 176.942 0.038 . 1 . . . . . 85 GLN C . 27441 1 297 . 1 1 85 85 GLN CA C 13 55.992 0.096 . 1 . . . . . 85 GLN CA . 27441 1 298 . 1 1 85 85 GLN CB C 13 27.614 0.012 . 1 . . . . . 85 GLN CB . 27441 1 299 . 1 1 85 85 GLN N N 15 120.267 0.039 . 1 . . . . . 85 GLN N . 27441 1 300 . 1 1 86 86 THR H H 1 7.819 0.005 . 1 . . . . . 86 THR HN . 27441 1 301 . 1 1 86 86 THR C C 13 173.473 0 . 1 . . . . . 86 THR C . 27441 1 302 . 1 1 86 86 THR CA C 13 64.02 0.096 . 1 . . . . . 86 THR CA . 27441 1 303 . 1 1 86 86 THR CB C 13 69.962 0.12 . 1 . . . . . 86 THR CB . 27441 1 304 . 1 1 86 86 THR N N 15 123.528 0 . 1 . . . . . 86 THR N . 27441 1 305 . 1 1 87 87 SER H H 1 8.719 0.004 . 1 . . . . . 87 SER HN . 27441 1 306 . 1 1 87 87 SER C C 13 173.809 0 . 1 . . . . . 87 SER C . 27441 1 307 . 1 1 87 87 SER CA C 13 58.299 0 . 1 . . . . . 87 SER CA . 27441 1 308 . 1 1 87 87 SER CB C 13 61.359 0 . 1 . . . . . 87 SER CB . 27441 1 309 . 1 1 87 87 SER N N 15 123.941 0.051 . 1 . . . . . 87 SER N . 27441 1 310 . 1 1 91 91 CYS C C 13 174.117 0 . 1 . . . . . 91 CYS C . 27441 1 311 . 1 1 91 91 CYS CA C 13 54.089 0 . 1 . . . . . 91 CYS CA . 27441 1 312 . 1 1 91 91 CYS CB C 13 33.708 0 . 1 . . . . . 91 CYS CB . 27441 1 313 . 1 1 92 92 ALA H H 1 9.118 0.004 . 1 . . . . . 92 ALA HN . 27441 1 314 . 1 1 92 92 ALA C C 13 175.072 0.222 . 1 . . . . . 92 ALA C . 27441 1 315 . 1 1 92 92 ALA CA C 13 51.98 0.137 . 1 . . . . . 92 ALA CA . 27441 1 316 . 1 1 92 92 ALA CB C 13 22.474 0.002 . 1 . . . . . 92 ALA CB . 27441 1 317 . 1 1 92 92 ALA N N 15 122.35 0 . 1 . . . . . 92 ALA N . 27441 1 318 . 1 1 93 93 SER H H 1 8.528 0.002 . 1 . . . . . 93 SER HN . 27441 1 319 . 1 1 93 93 SER CA C 13 59.129 0 . 1 . . . . . 93 SER CA . 27441 1 320 . 1 1 93 93 SER CB C 13 63.622 0 . 1 . . . . . 93 SER CB . 27441 1 321 . 1 1 93 93 SER N N 15 115.758 0.001 . 1 . . . . . 93 SER N . 27441 1 322 . 1 1 95 95 PRO C C 13 176.062 0 . 1 . . . . . 95 PRO C . 27441 1 323 . 1 1 95 95 PRO CA C 13 63.862 0 . 1 . . . . . 95 PRO CA . 27441 1 324 . 1 1 95 95 PRO CB C 13 31.461 0 . 1 . . . . . 95 PRO CB . 27441 1 325 . 1 1 96 96 GLY H H 1 8.352 0.005 . 1 . . . . . 96 GLY HN . 27441 1 326 . 1 1 96 96 GLY C C 13 174.055 0 . 1 . . . . . 96 GLY C . 27441 1 327 . 1 1 96 96 GLY CA C 13 45.186 0 . 1 . . . . . 96 GLY CA . 27441 1 328 . 1 1 96 96 GLY N N 15 105.331 0.065 . 1 . . . . . 96 GLY N . 27441 1 329 . 1 1 98 98 ALA C C 13 178.569 0 . 1 . . . . . 98 ALA C . 27441 1 330 . 1 1 98 98 ALA CA C 13 53.103 0 . 1 . . . . . 98 ALA CA . 27441 1 331 . 1 1 98 98 ALA CB C 13 16.556 0 . 1 . . . . . 98 ALA CB . 27441 1 332 . 1 1 99 99 GLY H H 1 8.751 0.004 . 1 . . . . . 99 GLY HN . 27441 1 333 . 1 1 99 99 GLY C C 13 178.695 0.011 . 1 . . . . . 99 GLY C . 27441 1 334 . 1 1 99 99 GLY CA C 13 44.953 0.059 . 1 . . . . . 99 GLY CA . 27441 1 335 . 1 1 99 99 GLY N N 15 110.428 0.021 . 1 . . . . . 99 GLY N . 27441 1 336 . 1 1 100 100 GLY H H 1 7.788 0.003 . 1 . . . . . 100 GLY HN . 27441 1 337 . 1 1 100 100 GLY C C 13 173.682 0.147 . 1 . . . . . 100 GLY C . 27441 1 338 . 1 1 100 100 GLY CA C 13 44.684 0.033 . 1 . . . . . 100 GLY CA . 27441 1 339 . 1 1 100 100 GLY N N 15 108.055 0.041 . 1 . . . . . 100 GLY N . 27441 1 340 . 1 1 101 101 ARG H H 1 8.144 0.004 . 1 . . . . . 101 ARG HN . 27441 1 341 . 1 1 101 101 ARG C C 13 176.343 0 . 1 . . . . . 101 ARG C . 27441 1 342 . 1 1 101 101 ARG CA C 13 56.19 0 . 1 . . . . . 101 ARG CA . 27441 1 343 . 1 1 101 101 ARG CB C 13 29.51 0 . 1 . . . . . 101 ARG CB . 27441 1 344 . 1 1 101 101 ARG N N 15 121.321 0.092 . 1 . . . . . 101 ARG N . 27441 1 345 . 1 1 105 105 TYR H H 1 7.761 0.006 . 1 . . . . . 105 TYR HN . 27441 1 346 . 1 1 105 105 TYR C C 13 175.23 0.024 . 1 . . . . . 105 TYR C . 27441 1 347 . 1 1 105 105 TYR CA C 13 53.999 0.035 . 1 . . . . . 105 TYR CA . 27441 1 348 . 1 1 105 105 TYR CB C 13 41.138 0.098 . 1 . . . . . 105 TYR CB . 27441 1 349 . 1 1 105 105 TYR N N 15 114.166 0.105 . 1 . . . . . 105 TYR N . 27441 1 350 . 1 1 106 106 PHE H H 1 9.62 0.002 . 1 . . . . . 106 PHE HN . 27441 1 351 . 1 1 106 106 PHE C C 13 174.165 0 . 1 . . . . . 106 PHE C . 27441 1 352 . 1 1 106 106 PHE CA C 13 58.258 0.05 . 1 . . . . . 106 PHE CA . 27441 1 353 . 1 1 106 106 PHE CB C 13 41.788 0.193 . 1 . . . . . 106 PHE CB . 27441 1 354 . 1 1 106 106 PHE N N 15 121.654 0.044 . 1 . . . . . 106 PHE N . 27441 1 355 . 1 1 107 107 GLY H H 1 9.404 0.002 . 1 . . . . . 107 GLY HN . 27441 1 356 . 1 1 107 107 GLY C C 13 172.48 0 . 1 . . . . . 107 GLY C . 27441 1 357 . 1 1 107 107 GLY CA C 13 44.308 0 . 1 . . . . . 107 GLY CA . 27441 1 358 . 1 1 107 107 GLY N N 15 109.535 0 . 1 . . . . . 107 GLY N . 27441 1 359 . 1 1 108 108 PRO C C 13 178.034 0 . 1 . . . . . 108 PRO C . 27441 1 360 . 1 1 108 108 PRO CA C 13 63.919 0 . 1 . . . . . 108 PRO CA . 27441 1 361 . 1 1 108 108 PRO CB C 13 31.675 0 . 1 . . . . . 108 PRO CB . 27441 1 362 . 1 1 109 109 GLY H H 1 6.74 0.011 . 1 . . . . . 109 GLY HN . 27441 1 363 . 1 1 109 109 GLY C C 13 172.285 0.044 . 1 . . . . . 109 GLY C . 27441 1 364 . 1 1 109 109 GLY CA C 13 44.492 0.004 . 1 . . . . . 109 GLY CA . 27441 1 365 . 1 1 109 109 GLY N N 15 105.334 0.047 . 1 . . . . . 109 GLY N . 27441 1 366 . 1 1 110 110 THR H H 1 8.076 0.007 . 1 . . . . . 110 THR HN . 27441 1 367 . 1 1 110 110 THR C C 13 173.377 0 . 1 . . . . . 110 THR C . 27441 1 368 . 1 1 110 110 THR CA C 13 61.608 0.37 . 1 . . . . . 110 THR CA . 27441 1 369 . 1 1 110 110 THR CB C 13 72.786 0.041 . 1 . . . . . 110 THR CB . 27441 1 370 . 1 1 110 110 THR N N 15 118.926 0.067 . 1 . . . . . 110 THR N . 27441 1 371 . 1 1 111 111 ARG H H 1 7.867 0.003 . 1 . . . . . 111 ARG HN . 27441 1 372 . 1 1 111 111 ARG C C 13 172.378 0 . 1 . . . . . 111 ARG C . 27441 1 373 . 1 1 111 111 ARG CA C 13 55.499 0.041 . 1 . . . . . 111 ARG CA . 27441 1 374 . 1 1 111 111 ARG CB C 13 29.255 0.15 . 1 . . . . . 111 ARG CB . 27441 1 375 . 1 1 111 111 ARG N N 15 129.641 0.023 . 1 . . . . . 111 ARG N . 27441 1 376 . 1 1 112 112 LEU H H 1 8.466 0.009 . 1 . . . . . 112 LEU HN . 27441 1 377 . 1 1 112 112 LEU C C 13 173.48 0 . 1 . . . . . 112 LEU C . 27441 1 378 . 1 1 112 112 LEU N N 15 128.995 0 . 1 . . . . . 112 LEU N . 27441 1 379 . 1 1 113 113 THR C C 13 172.104 0 . 1 . . . . . 113 THR C . 27441 1 380 . 1 1 113 113 THR CA C 13 62.91 0 . 1 . . . . . 113 THR CA . 27441 1 381 . 1 1 113 113 THR CB C 13 70.362 0 . 1 . . . . . 113 THR CB . 27441 1 382 . 1 1 114 114 VAL H H 1 8.53 0.004 . 1 . . . . . 114 VAL HN . 27441 1 383 . 1 1 114 114 VAL C C 13 176.476 0.031 . 1 . . . . . 114 VAL C . 27441 1 384 . 1 1 114 114 VAL CA C 13 60.91 0.823 . 1 . . . . . 114 VAL CA . 27441 1 385 . 1 1 114 114 VAL CB C 13 31.981 0.163 . 1 . . . . . 114 VAL CB . 27441 1 386 . 1 1 114 114 VAL N N 15 129.057 0 . 1 . . . . . 114 VAL N . 27441 1 387 . 1 1 118 118 LEU C C 13 176.672 0 . 1 . . . . . 118 LEU C . 27441 1 388 . 1 1 118 118 LEU CA C 13 56.993 0 . 1 . . . . . 118 LEU CA . 27441 1 389 . 1 1 118 118 LEU CB C 13 39.396 0 . 1 . . . . . 118 LEU CB . 27441 1 390 . 1 1 119 119 LYS H H 1 8.929 0.006 . 1 . . . . . 119 LYS HN . 27441 1 391 . 1 1 119 119 LYS C C 13 175.932 0 . 1 . . . . . 119 LYS C . 27441 1 392 . 1 1 119 119 LYS CA C 13 57.951 0 . 1 . . . . . 119 LYS CA . 27441 1 393 . 1 1 119 119 LYS CB C 13 29.621 0 . 1 . . . . . 119 LYS CB . 27441 1 394 . 1 1 119 119 LYS N N 15 117.766 0.038 . 1 . . . . . 119 LYS N . 27441 1 395 . 1 1 120 120 ASN C C 13 174.391 0 . 1 . . . . . 120 ASN C . 27441 1 396 . 1 1 120 120 ASN CA C 13 53.322 0 . 1 . . . . . 120 ASN CA . 27441 1 397 . 1 1 120 120 ASN CB C 13 38.234 0 . 1 . . . . . 120 ASN CB . 27441 1 398 . 1 1 121 121 VAL H H 1 7.732 0.005 . 1 . . . . . 121 VAL HN . 27441 1 399 . 1 1 121 121 VAL C C 13 175.723 0.024 . 1 . . . . . 121 VAL C . 27441 1 400 . 1 1 121 121 VAL CA C 13 63.123 0.066 . 1 . . . . . 121 VAL CA . 27441 1 401 . 1 1 121 121 VAL CB C 13 30.637 0.013 . 1 . . . . . 121 VAL CB . 27441 1 402 . 1 1 121 121 VAL N N 15 119.891 0.035 . 1 . . . . . 121 VAL N . 27441 1 403 . 1 1 122 122 PHE H H 1 9.659 0.003 . 1 . . . . . 122 PHE HN . 27441 1 404 . 1 1 122 122 PHE C C 13 171.562 0 . 1 . . . . . 122 PHE C . 27441 1 405 . 1 1 122 122 PHE CA C 13 55.418 0 . 1 . . . . . 122 PHE CA . 27441 1 406 . 1 1 122 122 PHE CB C 13 44.475 0 . 1 . . . . . 122 PHE CB . 27441 1 407 . 1 1 122 122 PHE N N 15 128.573 0.063 . 1 . . . . . 122 PHE N . 27441 1 408 . 1 1 124 124 PRO C C 13 176.884 0 . 1 . . . . . 124 PRO C . 27441 1 409 . 1 1 124 124 PRO CA C 13 61.431 0 . 1 . . . . . 124 PRO CA . 27441 1 410 . 1 1 124 124 PRO CB C 13 30.585 0 . 1 . . . . . 124 PRO CB . 27441 1 411 . 1 1 125 125 GLU H H 1 8.684 0.002 . 1 . . . . . 125 GLU HN . 27441 1 412 . 1 1 125 125 GLU C C 13 176.011 0.038 . 1 . . . . . 125 GLU C . 27441 1 413 . 1 1 125 125 GLU CA C 13 55.498 0.114 . 1 . . . . . 125 GLU CA . 27441 1 414 . 1 1 125 125 GLU CB C 13 30.022 0.095 . 1 . . . . . 125 GLU CB . 27441 1 415 . 1 1 125 125 GLU N N 15 121.098 0.038 . 1 . . . . . 125 GLU N . 27441 1 416 . 1 1 126 126 VAL H H 1 8.38 0.003 . 1 . . . . . 126 VAL HN . 27441 1 417 . 1 1 126 126 VAL C C 13 173.446 0 . 1 . . . . . 126 VAL C . 27441 1 418 . 1 1 126 126 VAL CA C 13 60.962 0.009 . 1 . . . . . 126 VAL CA . 27441 1 419 . 1 1 126 126 VAL CB C 13 34.266 0.043 . 1 . . . . . 126 VAL CB . 27441 1 420 . 1 1 126 126 VAL N N 15 123.828 0.06 . 1 . . . . . 126 VAL N . 27441 1 421 . 1 1 127 127 ALA H H 1 8.447 0.005 . 1 . . . . . 127 ALA HN . 27441 1 422 . 1 1 127 127 ALA C C 13 174.405 0 . 1 . . . . . 127 ALA C . 27441 1 423 . 1 1 127 127 ALA CA C 13 50.566 0.072 . 1 . . . . . 127 ALA CA . 27441 1 424 . 1 1 127 127 ALA CB C 13 22.529 0.049 . 1 . . . . . 127 ALA CB . 27441 1 425 . 1 1 127 127 ALA N N 15 130.047 0.048 . 1 . . . . . 127 ALA N . 27441 1 426 . 1 1 128 128 VAL H H 1 8.411 0.001 . 1 . . . . . 128 VAL HN . 27441 1 427 . 1 1 128 128 VAL C C 13 172.654 0.004 . 1 . . . . . 128 VAL C . 27441 1 428 . 1 1 128 128 VAL CA C 13 60.007 0.109 . 1 . . . . . 128 VAL CA . 27441 1 429 . 1 1 128 128 VAL CB C 13 33.871 0.054 . 1 . . . . . 128 VAL CB . 27441 1 430 . 1 1 128 128 VAL N N 15 120.523 0.015 . 1 . . . . . 128 VAL N . 27441 1 431 . 1 1 129 129 PHE H H 1 9.52 0.004 . 1 . . . . . 129 PHE HN . 27441 1 432 . 1 1 129 129 PHE C C 13 174.764 0.004 . 1 . . . . . 129 PHE C . 27441 1 433 . 1 1 129 129 PHE CA C 13 56.362 0.137 . 1 . . . . . 129 PHE CA . 27441 1 434 . 1 1 129 129 PHE CB C 13 39.869 0.136 . 1 . . . . . 129 PHE CB . 27441 1 435 . 1 1 129 129 PHE N N 15 127.966 0.138 . 1 . . . . . 129 PHE N . 27441 1 436 . 1 1 130 130 GLU H H 1 8.352 0.004 . 1 . . . . . 130 GLU HN . 27441 1 437 . 1 1 130 130 GLU C C 13 173.069 0 . 1 . . . . . 130 GLU C . 27441 1 438 . 1 1 130 130 GLU CA C 13 54.145 0 . 1 . . . . . 130 GLU CA . 27441 1 439 . 1 1 130 130 GLU CB C 13 28.728 0 . 1 . . . . . 130 GLU CB . 27441 1 440 . 1 1 130 130 GLU N N 15 121.934 0.174 . 1 . . . . . 130 GLU N . 27441 1 441 . 1 1 131 131 PRO C C 13 176.377 0 . 1 . . . . . 131 PRO C . 27441 1 442 . 1 1 131 131 PRO CA C 13 61.869 0 . 1 . . . . . 131 PRO CA . 27441 1 443 . 1 1 132 132 SER H H 1 9.312 0.003 . 1 . . . . . 132 SER HN . 27441 1 444 . 1 1 132 132 SER C C 13 176.761 0 . 1 . . . . . 132 SER C . 27441 1 445 . 1 1 132 132 SER CA C 13 56.901 0.065 . 1 . . . . . 132 SER CA . 27441 1 446 . 1 1 132 132 SER CB C 13 64.623 0.069 . 1 . . . . . 132 SER CB . 27441 1 447 . 1 1 132 132 SER N N 15 117.294 0.009 . 1 . . . . . 132 SER N . 27441 1 448 . 1 1 133 133 GLU H H 1 9.265 0.005 . 1 . . . . . 133 GLU HN . 27441 1 449 . 1 1 133 133 GLU C C 13 178.63 0 . 1 . . . . . 133 GLU C . 27441 1 450 . 1 1 133 133 GLU CA C 13 59.294 0 . 1 . . . . . 133 GLU CA . 27441 1 451 . 1 1 133 133 GLU CB C 13 28.309 0 . 1 . . . . . 133 GLU CB . 27441 1 452 . 1 1 133 133 GLU N N 15 128.938 0 . 1 . . . . . 133 GLU N . 27441 1 453 . 1 1 134 134 ALA CA C 13 54.309 0 . 1 . . . . . 134 ALA CA . 27441 1 454 . 1 1 134 134 ALA CB C 13 18.321 0 . 1 . . . . . 134 ALA CB . 27441 1 455 . 1 1 135 135 GLU H H 1 7.053 0.003 . 1 . . . . . 135 GLU HN . 27441 1 456 . 1 1 135 135 GLU C C 13 173.377 0 . 1 . . . . . 135 GLU C . 27441 1 457 . 1 1 135 135 GLU CA C 13 59.061 0.205 . 1 . . . . . 135 GLU CA . 27441 1 458 . 1 1 135 135 GLU CB C 13 27.222 0 . 1 . . . . . 135 GLU CB . 27441 1 459 . 1 1 135 135 GLU N N 15 122.794 0.001 . 1 . . . . . 135 GLU N . 27441 1 460 . 1 1 136 136 ILE H H 1 7.606 0.005 . 1 . . . . . 136 ILE HN . 27441 1 461 . 1 1 136 136 ILE C C 13 179.815 0 . 1 . . . . . 136 ILE C . 27441 1 462 . 1 1 136 136 ILE CA C 13 65.148 0.01 . 1 . . . . . 136 ILE CA . 27441 1 463 . 1 1 136 136 ILE CB C 13 37.584 0.014 . 1 . . . . . 136 ILE CB . 27441 1 464 . 1 1 136 136 ILE N N 15 125.336 0.129 . 1 . . . . . 136 ILE N . 27441 1 465 . 1 1 137 137 SER H H 1 8.255 0.003 . 1 . . . . . 137 SER HN . 27441 1 466 . 1 1 137 137 SER CA C 13 60.896 0 . 1 . . . . . 137 SER CA . 27441 1 467 . 1 1 137 137 SER CB C 13 62.922 0 . 1 . . . . . 137 SER CB . 27441 1 468 . 1 1 137 137 SER N N 15 114.395 0.018 . 1 . . . . . 137 SER N . 27441 1 469 . 1 1 141 141 LYS C C 13 175.309 0 . 1 . . . . . 141 LYS C . 27441 1 470 . 1 1 141 141 LYS CA C 13 54.911 0 . 1 . . . . . 141 LYS CA . 27441 1 471 . 1 1 141 141 LYS CB C 13 35.571 0 . 1 . . . . . 141 LYS CB . 27441 1 472 . 1 1 142 142 ALA H H 1 8.241 0.004 . 1 . . . . . 142 ALA HN . 27441 1 473 . 1 1 142 142 ALA C C 13 174.548 0 . 1 . . . . . 142 ALA C . 27441 1 474 . 1 1 142 142 ALA CA C 13 50.046 0 . 1 . . . . . 142 ALA CA . 27441 1 475 . 1 1 142 142 ALA CB C 13 21.016 0.118 . 1 . . . . . 142 ALA CB . 27441 1 476 . 1 1 142 142 ALA N N 15 119.644 0.038 . 1 . . . . . 142 ALA N . 27441 1 477 . 1 1 143 143 THR H H 1 9.893 0.008 . 1 . . . . . 143 THR HN . 27441 1 478 . 1 1 143 143 THR CA C 13 62.308 0 . 1 . . . . . 143 THR CA . 27441 1 479 . 1 1 143 143 THR CB C 13 67.362 0.013 . 1 . . . . . 143 THR CB . 27441 1 480 . 1 1 143 143 THR N N 15 123.932 0.006 . 1 . . . . . 143 THR N . 27441 1 481 . 1 1 144 144 LEU H H 1 8.903 0.005 . 1 . . . . . 144 LEU HN . 27441 1 482 . 1 1 144 144 LEU CA C 13 55.28 0.214 . 1 . . . . . 144 LEU CA . 27441 1 483 . 1 1 144 144 LEU CB C 13 43.761 0.021 . 1 . . . . . 144 LEU CB . 27441 1 484 . 1 1 144 144 LEU N N 15 125.077 0.093 . 1 . . . . . 144 LEU N . 27441 1 485 . 1 1 145 145 VAL H H 1 7.81 0.002 . 1 . . . . . 145 VAL HN . 27441 1 486 . 1 1 145 145 VAL C C 13 173.505 0.956 . 1 . . . . . 145 VAL C . 27441 1 487 . 1 1 145 145 VAL CA C 13 59.901 0.051 . 1 . . . . . 145 VAL CA . 27441 1 488 . 1 1 145 145 VAL CB C 13 34.303 0.102 . 1 . . . . . 145 VAL CB . 27441 1 489 . 1 1 145 145 VAL N N 15 117.875 0.176 . 1 . . . . . 145 VAL N . 27441 1 490 . 1 1 146 146 CYS H H 1 9.56 0.003 . 1 . . . . . 146 CYS HN . 27441 1 491 . 1 1 146 146 CYS C C 13 171.957 0.01 . 1 . . . . . 146 CYS C . 27441 1 492 . 1 1 146 146 CYS CA C 13 52.293 0 . 1 . . . . . 146 CYS CA . 27441 1 493 . 1 1 146 146 CYS CB C 13 42.937 0 . 1 . . . . . 146 CYS CB . 27441 1 494 . 1 1 146 146 CYS N N 15 127.592 0.063 . 1 . . . . . 146 CYS N . 27441 1 495 . 1 1 147 147 LEU H H 1 9.088 0 . 1 . . . . . 147 LEU HN . 27441 1 496 . 1 1 147 147 LEU C C 13 174.24 0 . 1 . . . . . 147 LEU C . 27441 1 497 . 1 1 147 147 LEU CA C 13 53.048 0 . 1 . . . . . 147 LEU CA . 27441 1 498 . 1 1 147 147 LEU CB C 13 45.935 0 . 1 . . . . . 147 LEU CB . 27441 1 499 . 1 1 147 147 LEU N N 15 127.469 0 . 1 . . . . . 147 LEU N . 27441 1 500 . 1 1 148 148 ALA H H 1 9.052 0.004 . 1 . . . . . 148 ALA HN . 27441 1 501 . 1 1 148 148 ALA C C 13 176.281 0 . 1 . . . . . 148 ALA C . 27441 1 502 . 1 1 148 148 ALA CA C 13 48.75 0 . 1 . . . . . 148 ALA CA . 27441 1 503 . 1 1 148 148 ALA CB C 13 20.002 0 . 1 . . . . . 148 ALA CB . 27441 1 504 . 1 1 148 148 ALA N N 15 130.701 0.128 . 1 . . . . . 148 ALA N . 27441 1 505 . 1 1 149 149 THR H H 1 9.326 0.005 . 1 . . . . . 149 THR HN . 27441 1 506 . 1 1 149 149 THR C C 13 175.326 0.017 . 1 . . . . . 149 THR C . 27441 1 507 . 1 1 149 149 THR CA C 13 59.918 0.089 . 1 . . . . . 149 THR CA . 27441 1 508 . 1 1 149 149 THR CB C 13 71.611 0.014 . 1 . . . . . 149 THR CB . 27441 1 509 . 1 1 149 149 THR N N 15 112.763 0.115 . 1 . . . . . 149 THR N . 27441 1 510 . 1 1 150 150 GLY H H 1 8.309 0.01 . 1 . . . . . 150 GLY HN . 27441 1 511 . 1 1 150 150 GLY C C 13 173.754 0 . 1 . . . . . 150 GLY C . 27441 1 512 . 1 1 150 150 GLY CA C 13 44.834 0 . 1 . . . . . 150 GLY CA . 27441 1 513 . 1 1 150 150 GLY N N 15 110.305 0.163 . 1 . . . . . 150 GLY N . 27441 1 514 . 1 1 152 152 TYR H H 1 9.889 0.003 . 1 . . . . . 152 TYR HN . 27441 1 515 . 1 1 152 152 TYR C C 13 180.849 0 . 1 . . . . . 152 TYR C . 27441 1 516 . 1 1 152 152 TYR CA C 13 56.567 0 . 1 . . . . . 152 TYR CA . 27441 1 517 . 1 1 152 152 TYR CB C 13 43.87 0 . 1 . . . . . 152 TYR CB . 27441 1 518 . 1 1 152 152 TYR N N 15 120.263 0.128 . 1 . . . . . 152 TYR N . 27441 1 519 . 1 1 156 156 VAL C C 13 175.391 0 . 1 . . . . . 156 VAL C . 27441 1 520 . 1 1 156 156 VAL CA C 13 57.252 0 . 1 . . . . . 156 VAL CA . 27441 1 521 . 1 1 156 156 VAL CB C 13 36.392 0 . 1 . . . . . 156 VAL CB . 27441 1 522 . 1 1 157 157 GLU H H 1 8.252 0.004 . 1 . . . . . 157 GLU HN . 27441 1 523 . 1 1 157 157 GLU C C 13 174.983 0.003 . 1 . . . . . 157 GLU C . 27441 1 524 . 1 1 157 157 GLU CA C 13 55.07 0.049 . 1 . . . . . 157 GLU CA . 27441 1 525 . 1 1 157 157 GLU CB C 13 32.806 0.065 . 1 . . . . . 157 GLU CB . 27441 1 526 . 1 1 157 157 GLU N N 15 118.81 0.073 . 1 . . . . . 157 GLU N . 27441 1 527 . 1 1 158 158 LEU H H 1 9.303 0.004 . 1 . . . . . 158 LEU HN . 27441 1 528 . 1 1 158 158 LEU C C 13 175.774 0 . 1 . . . . . 158 LEU C . 27441 1 529 . 1 1 158 158 LEU CA C 13 54.788 0.151 . 1 . . . . . 158 LEU CA . 27441 1 530 . 1 1 158 158 LEU CB C 13 44.24 0.068 . 1 . . . . . 158 LEU CB . 27441 1 531 . 1 1 158 158 LEU N N 15 132.683 0.058 . 1 . . . . . 158 LEU N . 27441 1 532 . 1 1 159 159 SER H H 1 9.742 0.005 . 1 . . . . . 159 SER HN . 27441 1 533 . 1 1 159 159 SER C C 13 171.693 0 . 1 . . . . . 159 SER C . 27441 1 534 . 1 1 159 159 SER CA C 13 57.007 0.014 . 1 . . . . . 159 SER CA . 27441 1 535 . 1 1 159 159 SER CB C 13 66.691 0 . 1 . . . . . 159 SER CB . 27441 1 536 . 1 1 159 159 SER N N 15 122.85 0.001 . 1 . . . . . 159 SER N . 27441 1 537 . 1 1 160 160 TRP H H 1 8.946 0.002 . 1 . . . . . 160 TRP HN . 27441 1 538 . 1 1 160 160 TRP C C 13 175.555 0 . 1 . . . . . 160 TRP C . 27441 1 539 . 1 1 160 160 TRP CA C 13 56.555 0.026 . 1 . . . . . 160 TRP CA . 27441 1 540 . 1 1 160 160 TRP CB C 13 32.214 0.314 . 1 . . . . . 160 TRP CB . 27441 1 541 . 1 1 160 160 TRP N N 15 121.176 0 . 1 . . . . . 160 TRP N . 27441 1 542 . 1 1 161 161 TRP H H 1 9.477 0.004 . 1 . . . . . 161 TRP HN . 27441 1 543 . 1 1 161 161 TRP C C 13 176.692 0 . 1 . . . . . 161 TRP C . 27441 1 544 . 1 1 161 161 TRP CA C 13 55.472 0.042 . 1 . . . . . 161 TRP CA . 27441 1 545 . 1 1 161 161 TRP CB C 13 30.16 0.151 . 1 . . . . . 161 TRP CB . 27441 1 546 . 1 1 161 161 TRP N N 15 121.808 0.183 . 1 . . . . . 161 TRP N . 27441 1 547 . 1 1 162 162 VAL H H 1 9.194 0.005 . 1 . . . . . 162 VAL HN . 27441 1 548 . 1 1 162 162 VAL C C 13 176.569 0 . 1 . . . . . 162 VAL C . 27441 1 549 . 1 1 162 162 VAL CA C 13 60.216 0.01 . 1 . . . . . 162 VAL CA . 27441 1 550 . 1 1 162 162 VAL CB C 13 32.626 0.121 . 1 . . . . . 162 VAL CB . 27441 1 551 . 1 1 162 162 VAL N N 15 127.058 0.052 . 1 . . . . . 162 VAL N . 27441 1 552 . 1 1 163 163 ASN H H 1 9.529 0.007 . 1 . . . . . 163 ASN HN . 27441 1 553 . 1 1 163 163 ASN C C 13 176.021 0 . 1 . . . . . 163 ASN C . 27441 1 554 . 1 1 163 163 ASN CA C 13 54.715 0.168 . 1 . . . . . 163 ASN CA . 27441 1 555 . 1 1 163 163 ASN CB C 13 36.371 0.006 . 1 . . . . . 163 ASN CB . 27441 1 556 . 1 1 163 163 ASN N N 15 129.005 0.037 . 1 . . . . . 163 ASN N . 27441 1 557 . 1 1 164 164 GLY H H 1 8.907 0.003 . 1 . . . . . 164 GLY HN . 27441 1 558 . 1 1 164 164 GLY C C 13 173.829 0 . 1 . . . . . 164 GLY C . 27441 1 559 . 1 1 164 164 GLY CA C 13 45.347 0.052 . 1 . . . . . 164 GLY CA . 27441 1 560 . 1 1 164 164 GLY N N 15 102.775 0.02 . 1 . . . . . 164 GLY N . 27441 1 561 . 1 1 165 165 LYS H H 1 7.765 0.003 . 1 . . . . . 165 LYS HN . 27441 1 562 . 1 1 165 165 LYS C C 13 174.131 0 . 1 . . . . . 165 LYS C . 27441 1 563 . 1 1 165 165 LYS CA C 13 54.148 0.046 . 1 . . . . . 165 LYS CA . 27441 1 564 . 1 1 165 165 LYS CB C 13 34.429 0.03 . 1 . . . . . 165 LYS CB . 27441 1 565 . 1 1 165 165 LYS N N 15 121.384 0.022 . 1 . . . . . 165 LYS N . 27441 1 566 . 1 1 166 166 GLU H H 1 7.957 0.001 . 1 . . . . . 166 GLU HN . 27441 1 567 . 1 1 166 166 GLU C C 13 176.873 0.059 . 1 . . . . . 166 GLU C . 27441 1 568 . 1 1 166 166 GLU CA C 13 56.349 0.057 . 1 . . . . . 166 GLU CA . 27441 1 569 . 1 1 166 166 GLU CB C 13 27.7 0.074 . 1 . . . . . 166 GLU CB . 27441 1 570 . 1 1 166 166 GLU N N 15 128.345 0.042 . 1 . . . . . 166 GLU N . 27441 1 571 . 1 1 167 167 VAL H H 1 8.027 0.005 . 1 . . . . . 167 VAL HN . 27441 1 572 . 1 1 167 167 VAL C C 13 177.021 0 . 1 . . . . . 167 VAL C . 27441 1 573 . 1 1 167 167 VAL CA C 13 62.483 0.099 . 1 . . . . . 167 VAL CA . 27441 1 574 . 1 1 167 167 VAL CB C 13 31.819 0.249 . 1 . . . . . 167 VAL CB . 27441 1 575 . 1 1 167 167 VAL N N 15 123.128 0.223 . 1 . . . . . 167 VAL N . 27441 1 576 . 1 1 168 168 HIS H H 1 7.969 0.006 . 1 . . . . . 168 HIS HN . 27441 1 577 . 1 1 168 168 HIS C C 13 177.315 0 . 1 . . . . . 168 HIS C . 27441 1 578 . 1 1 168 168 HIS CA C 13 56.765 0 . 1 . . . . . 168 HIS CA . 27441 1 579 . 1 1 168 168 HIS CB C 13 29.127 0 . 1 . . . . . 168 HIS CB . 27441 1 580 . 1 1 168 168 HIS N N 15 117.295 0.109 . 1 . . . . . 168 HIS N . 27441 1 581 . 1 1 170 170 GLY H H 1 8.36 0.001 . 1 . . . . . 170 GLY HN . 27441 1 582 . 1 1 170 170 GLY CA C 13 45.695 0 . 1 . . . . . 170 GLY CA . 27441 1 583 . 1 1 170 170 GLY N N 15 113.805 0 . 1 . . . . . 170 GLY N . 27441 1 584 . 1 1 172 172 CYS C C 13 175.048 0 . 1 . . . . . 172 CYS C . 27441 1 585 . 1 1 172 172 CYS CA C 13 54.629 0 . 1 . . . . . 172 CYS CA . 27441 1 586 . 1 1 172 172 CYS CB C 13 34.257 0 . 1 . . . . . 172 CYS CB . 27441 1 587 . 1 1 173 173 THR H H 1 8.034 0.007 . 1 . . . . . 173 THR HN . 27441 1 588 . 1 1 173 173 THR C C 13 174.001 0 . 1 . . . . . 173 THR C . 27441 1 589 . 1 1 173 173 THR CA C 13 59.128 0 . 1 . . . . . 173 THR CA . 27441 1 590 . 1 1 173 173 THR CB C 13 70.921 0 . 1 . . . . . 173 THR CB . 27441 1 591 . 1 1 173 173 THR N N 15 116.013 0.092 . 1 . . . . . 173 THR N . 27441 1 592 . 1 1 177 177 PRO C C 13 175.624 0 . 1 . . . . . 177 PRO C . 27441 1 593 . 1 1 177 177 PRO CA C 13 62.675 0 . 1 . . . . . 177 PRO CA . 27441 1 594 . 1 1 177 177 PRO CB C 13 32.694 0 . 1 . . . . . 177 PRO CB . 27441 1 595 . 1 1 178 178 LEU H H 1 9.334 0.005 . 1 . . . . . 178 LEU HN . 27441 1 596 . 1 1 178 178 LEU C C 13 176.874 0.024 . 1 . . . . . 178 LEU C . 27441 1 597 . 1 1 178 178 LEU CA C 13 53.484 0.053 . 1 . . . . . 178 LEU CA . 27441 1 598 . 1 1 178 178 LEU CB C 13 43.638 0.122 . 1 . . . . . 178 LEU CB . 27441 1 599 . 1 1 178 178 LEU N N 15 124.222 0.151 . 1 . . . . . 178 LEU N . 27441 1 600 . 1 1 179 179 LYS H H 1 8.526 0.002 . 1 . . . . . 179 LYS HN . 27441 1 601 . 1 1 179 179 LYS C C 13 176.339 0.017 . 1 . . . . . 179 LYS C . 27441 1 602 . 1 1 179 179 LYS CA C 13 56.432 0 . 1 . . . . . 179 LYS CA . 27441 1 603 . 1 1 179 179 LYS CB C 13 32.399 0 . 1 . . . . . 179 LYS CB . 27441 1 604 . 1 1 179 179 LYS N N 15 121.521 0.031 . 1 . . . . . 179 LYS N . 27441 1 605 . 1 1 180 180 GLU H H 1 8.298 0.001 . 1 . . . . . 180 GLU HN . 27441 1 606 . 1 1 180 180 GLU C C 13 178.076 0 . 1 . . . . . 180 GLU C . 27441 1 607 . 1 1 180 180 GLU CA C 13 58.352 0.038 . 1 . . . . . 180 GLU CA . 27441 1 608 . 1 1 180 180 GLU CB C 13 29.458 0.052 . 1 . . . . . 180 GLU CB . 27441 1 609 . 1 1 180 180 GLU N N 15 122.854 0.008 . 1 . . . . . 180 GLU N . 27441 1 610 . 1 1 181 181 GLN H H 1 8.411 0.003 . 1 . . . . . 181 GLN HN . 27441 1 611 . 1 1 181 181 GLN C C 13 171.672 0 . 1 . . . . . 181 GLN C . 27441 1 612 . 1 1 181 181 GLN CA C 13 53.075 0 . 1 . . . . . 181 GLN CA . 27441 1 613 . 1 1 181 181 GLN CB C 13 28.851 0 . 1 . . . . . 181 GLN CB . 27441 1 614 . 1 1 181 181 GLN N N 15 118.304 0.079 . 1 . . . . . 181 GLN N . 27441 1 615 . 1 1 182 182 PRO C C 13 176.911 0 . 1 . . . . . 182 PRO C . 27441 1 616 . 1 1 182 182 PRO CA C 13 64.668 0 . 1 . . . . . 182 PRO CA . 27441 1 617 . 1 1 182 182 PRO CB C 13 31.215 0 . 1 . . . . . 182 PRO CB . 27441 1 618 . 1 1 183 183 ALA H H 1 8.268 0.002 . 1 . . . . . 183 ALA HN . 27441 1 619 . 1 1 183 183 ALA C C 13 177.873 0.018 . 1 . . . . . 183 ALA C . 27441 1 620 . 1 1 183 183 ALA CA C 13 52.566 0.1 . 1 . . . . . 183 ALA CA . 27441 1 621 . 1 1 183 183 ALA CB C 13 18.252 0.107 . 1 . . . . . 183 ALA CB . 27441 1 622 . 1 1 183 183 ALA N N 15 119.162 0.128 . 1 . . . . . 183 ALA N . 27441 1 623 . 1 1 184 184 LEU H H 1 7.986 0.006 . 1 . . . . . 184 LEU HN . 27441 1 624 . 1 1 184 184 LEU C C 13 178.165 0 . 1 . . . . . 184 LEU C . 27441 1 625 . 1 1 184 184 LEU CA C 13 53.678 0 . 1 . . . . . 184 LEU CA . 27441 1 626 . 1 1 184 184 LEU CB C 13 42.117 0 . 1 . . . . . 184 LEU CB . 27441 1 627 . 1 1 184 184 LEU N N 15 119.755 0.125 . 1 . . . . . 184 LEU N . 27441 1 628 . 1 1 185 185 ASN C C 13 174.638 0 . 1 . . . . . 185 ASN C . 27441 1 629 . 1 1 185 185 ASN CA C 13 55.238 0 . 1 . . . . . 185 ASN CA . 27441 1 630 . 1 1 185 185 ASN CB C 13 38.103 0 . 1 . . . . . 185 ASN CB . 27441 1 631 . 1 1 186 186 ASP H H 1 8.176 0.006 . 1 . . . . . 186 ASP HN . 27441 1 632 . 1 1 186 186 ASP C C 13 173.587 0.003 . 1 . . . . . 186 ASP C . 27441 1 633 . 1 1 186 186 ASP CA C 13 52.65 0.039 . 1 . . . . . 186 ASP CA . 27441 1 634 . 1 1 186 186 ASP CB C 13 38.398 0.022 . 1 . . . . . 186 ASP CB . 27441 1 635 . 1 1 186 186 ASP N N 15 118.369 0.106 . 1 . . . . . 186 ASP N . 27441 1 636 . 1 1 187 187 SER H H 1 6.589 0.005 . 1 . . . . . 187 SER HN . 27441 1 637 . 1 1 187 187 SER C C 13 174.641 0.017 . 1 . . . . . 187 SER C . 27441 1 638 . 1 1 187 187 SER CA C 13 57.618 0.032 . 1 . . . . . 187 SER CA . 27441 1 639 . 1 1 187 187 SER CB C 13 63.639 0.017 . 1 . . . . . 187 SER CB . 27441 1 640 . 1 1 187 187 SER N N 15 110.605 0 . 1 . . . . . 187 SER N . 27441 1 641 . 1 1 188 188 ARG H H 1 8.272 0.004 . 1 . . . . . 188 ARG HN . 27441 1 642 . 1 1 188 188 ARG C C 13 176.028 0 . 1 . . . . . 188 ARG C . 27441 1 643 . 1 1 188 188 ARG CA C 13 56.02 0.261 . 1 . . . . . 188 ARG CA . 27441 1 644 . 1 1 188 188 ARG CB C 13 30.66 0.117 . 1 . . . . . 188 ARG CB . 27441 1 645 . 1 1 188 188 ARG N N 15 123.813 0.041 . 1 . . . . . 188 ARG N . 27441 1 646 . 1 1 189 189 TYR H H 1 9.099 0.005 . 1 . . . . . 189 TYR HN . 27441 1 647 . 1 1 189 189 TYR C C 13 172.49 0.031 . 1 . . . . . 189 TYR C . 27441 1 648 . 1 1 189 189 TYR CA C 13 57.896 0.072 . 1 . . . . . 189 TYR CA . 27441 1 649 . 1 1 189 189 TYR CB C 13 43.005 0.286 . 1 . . . . . 189 TYR CB . 27441 1 650 . 1 1 189 189 TYR N N 15 121.626 0.037 . 1 . . . . . 189 TYR N . 27441 1 651 . 1 1 190 190 ALA H H 1 8.598 0.004 . 1 . . . . . 190 ALA HN . 27441 1 652 . 1 1 190 190 ALA C C 13 176.093 0.017 . 1 . . . . . 190 ALA C . 27441 1 653 . 1 1 190 190 ALA CA C 13 50.204 0.105 . 1 . . . . . 190 ALA CA . 27441 1 654 . 1 1 190 190 ALA CB C 13 24.062 0.058 . 1 . . . . . 190 ALA CB . 27441 1 655 . 1 1 190 190 ALA N N 15 116.731 0.086 . 1 . . . . . 190 ALA N . 27441 1 656 . 1 1 191 191 LEU H H 1 9.458 0.001 . 1 . . . . . 191 LEU HN . 27441 1 657 . 1 1 191 191 LEU C C 13 172.74 0 . 1 . . . . . 191 LEU C . 27441 1 658 . 1 1 191 191 LEU CA C 13 55.026 0 . 1 . . . . . 191 LEU CA . 27441 1 659 . 1 1 191 191 LEU CB C 13 48.25 0 . 1 . . . . . 191 LEU CB . 27441 1 660 . 1 1 191 191 LEU N N 15 121.249 0.035 . 1 . . . . . 191 LEU N . 27441 1 661 . 1 1 198 198 SER H H 1 8.527 0.004 . 1 . . . . . 198 SER HN . 27441 1 662 . 1 1 198 198 SER CA C 13 58.582 0.082 . 1 . . . . . 198 SER CA . 27441 1 663 . 1 1 198 198 SER CB C 13 63.442 0.066 . 1 . . . . . 198 SER CB . 27441 1 664 . 1 1 198 198 SER N N 15 115.759 0 . 1 . . . . . 198 SER N . 27441 1 665 . 1 1 199 199 ALA H H 1 8.398 0.001 . 1 . . . . . 199 ALA HN . 27441 1 666 . 1 1 199 199 ALA C C 13 178.76 0 . 1 . . . . . 199 ALA C . 27441 1 667 . 1 1 199 199 ALA CA C 13 55.295 0 . 1 . . . . . 199 ALA CA . 27441 1 668 . 1 1 199 199 ALA CB C 13 17.928 0 . 1 . . . . . 199 ALA CB . 27441 1 669 . 1 1 199 199 ALA N N 15 126.817 0.089 . 1 . . . . . 199 ALA N . 27441 1 670 . 1 1 200 200 THR H H 1 7.803 0.002 . 1 . . . . . 200 THR HN . 27441 1 671 . 1 1 200 200 THR C C 13 175.583 0 . 1 . . . . . 200 THR C . 27441 1 672 . 1 1 200 200 THR CA C 13 64.54 0.041 . 1 . . . . . 200 THR CA . 27441 1 673 . 1 1 200 200 THR CB C 13 68.348 0.206 . 1 . . . . . 200 THR CB . 27441 1 674 . 1 1 200 200 THR N N 15 107.496 0 . 1 . . . . . 200 THR N . 27441 1 675 . 1 1 201 201 PHE H H 1 7.612 0.006 . 1 . . . . . 201 PHE HN . 27441 1 676 . 1 1 201 201 PHE C C 13 177.726 0 . 1 . . . . . 201 PHE C . 27441 1 677 . 1 1 201 201 PHE CA C 13 60.884 0 . 1 . . . . . 201 PHE CA . 27441 1 678 . 1 1 201 201 PHE CB C 13 42.992 0 . 1 . . . . . 201 PHE CB . 27441 1 679 . 1 1 201 201 PHE N N 15 124.529 0.167 . 1 . . . . . 201 PHE N . 27441 1 680 . 1 1 206 206 ARG C C 13 175.939 0 . 1 . . . . . 206 ARG C . 27441 1 681 . 1 1 206 206 ARG CA C 13 57.377 0 . 1 . . . . . 206 ARG CA . 27441 1 682 . 1 1 206 206 ARG CB C 13 29.708 0 . 1 . . . . . 206 ARG CB . 27441 1 683 . 1 1 207 207 ASN H H 1 7.633 0.007 . 1 . . . . . 207 ASN HN . 27441 1 684 . 1 1 207 207 ASN C C 13 176.024 0.024 . 1 . . . . . 207 ASN C . 27441 1 685 . 1 1 207 207 ASN CA C 13 52.871 0.068 . 1 . . . . . 207 ASN CA . 27441 1 686 . 1 1 207 207 ASN CB C 13 38.271 0.094 . 1 . . . . . 207 ASN CB . 27441 1 687 . 1 1 207 207 ASN N N 15 117.643 0.09 . 1 . . . . . 207 ASN N . 27441 1 688 . 1 1 208 208 HIS H H 1 8.217 0.003 . 1 . . . . . 208 HIS HN . 27441 1 689 . 1 1 208 208 HIS C C 13 173.172 0 . 1 . . . . . 208 HIS C . 27441 1 690 . 1 1 208 208 HIS CA C 13 54.87 0.073 . 1 . . . . . 208 HIS CA . 27441 1 691 . 1 1 208 208 HIS CB C 13 33.663 0.1 . 1 . . . . . 208 HIS CB . 27441 1 692 . 1 1 208 208 HIS N N 15 122.928 0.036 . 1 . . . . . 208 HIS N . 27441 1 693 . 1 1 209 209 PHE H H 1 8.542 0.005 . 1 . . . . . 209 PHE HN . 27441 1 694 . 1 1 209 209 PHE C C 13 173.829 0 . 1 . . . . . 209 PHE C . 27441 1 695 . 1 1 209 209 PHE CA C 13 56.06 0.057 . 1 . . . . . 209 PHE CA . 27441 1 696 . 1 1 209 209 PHE CB C 13 41.224 0.021 . 1 . . . . . 209 PHE CB . 27441 1 697 . 1 1 209 209 PHE N N 15 125.163 0.066 . 1 . . . . . 209 PHE N . 27441 1 698 . 1 1 210 210 ARG H H 1 9.304 0.005 . 1 . . . . . 210 ARG HN . 27441 1 699 . 1 1 210 210 ARG C C 13 173.61 0 . 1 . . . . . 210 ARG C . 27441 1 700 . 1 1 210 210 ARG CA C 13 54.32 0.109 . 1 . . . . . 210 ARG CA . 27441 1 701 . 1 1 210 210 ARG CB C 13 34.228 0.137 . 1 . . . . . 210 ARG CB . 27441 1 702 . 1 1 210 210 ARG N N 15 122.719 0.085 . 1 . . . . . 210 ARG N . 27441 1 703 . 1 1 211 211 CYS H H 1 8.782 0.004 . 1 . . . . . 211 CYS HN . 27441 1 704 . 1 1 211 211 CYS C C 13 171.696 0.003 . 1 . . . . . 211 CYS C . 27441 1 705 . 1 1 211 211 CYS CA C 13 52.428 0.182 . 1 . . . . . 211 CYS CA . 27441 1 706 . 1 1 211 211 CYS CB C 13 42.109 0.075 . 1 . . . . . 211 CYS CB . 27441 1 707 . 1 1 211 211 CYS N N 15 127.783 0.047 . 1 . . . . . 211 CYS N . 27441 1 708 . 1 1 212 212 GLN H H 1 9.255 0.002 . 1 . . . . . 212 GLN HN . 27441 1 709 . 1 1 212 212 GLN C C 13 173.517 0.011 . 1 . . . . . 212 GLN C . 27441 1 710 . 1 1 212 212 GLN CA C 13 54.005 0.027 . 1 . . . . . 212 GLN CA . 27441 1 711 . 1 1 212 212 GLN CB C 13 31.738 0.048 . 1 . . . . . 212 GLN CB . 27441 1 712 . 1 1 212 212 GLN N N 15 127.347 0.096 . 1 . . . . . 212 GLN N . 27441 1 713 . 1 1 213 213 VAL H H 1 8.937 0.004 . 1 . . . . . 213 VAL HN . 27441 1 714 . 1 1 213 213 VAL C C 13 174.709 0.051 . 1 . . . . . 213 VAL C . 27441 1 715 . 1 1 213 213 VAL CA C 13 60.546 0.008 . 1 . . . . . 213 VAL CA . 27441 1 716 . 1 1 213 213 VAL CB C 13 31.822 0.032 . 1 . . . . . 213 VAL CB . 27441 1 717 . 1 1 213 213 VAL N N 15 125.746 0.049 . 1 . . . . . 213 VAL N . 27441 1 718 . 1 1 214 214 GLN H H 1 8.718 0.008 . 1 . . . . . 214 GLN HN . 27441 1 719 . 1 1 214 214 GLN C C 13 172.833 0.092 . 1 . . . . . 214 GLN C . 27441 1 720 . 1 1 214 214 GLN CA C 13 54.842 0.069 . 1 . . . . . 214 GLN CA . 27441 1 721 . 1 1 214 214 GLN CB C 13 28.79 0.013 . 1 . . . . . 214 GLN CB . 27441 1 722 . 1 1 214 214 GLN N N 15 128.138 0.088 . 1 . . . . . 214 GLN N . 27441 1 723 . 1 1 215 215 PHE H H 1 8.928 0.008 . 1 . . . . . 215 PHE HN . 27441 1 724 . 1 1 215 215 PHE C C 13 173.34 0.024 . 1 . . . . . 215 PHE C . 27441 1 725 . 1 1 215 215 PHE CA C 13 54.899 0.094 . 1 . . . . . 215 PHE CA . 27441 1 726 . 1 1 215 215 PHE CB C 13 41.693 0.124 . 1 . . . . . 215 PHE CB . 27441 1 727 . 1 1 215 215 PHE N N 15 129.405 0 . 1 . . . . . 215 PHE N . 27441 1 728 . 1 1 216 216 TYR H H 1 7.298 0.004 . 1 . . . . . 216 TYR HN . 27441 1 729 . 1 1 216 216 TYR C C 13 174.22 0 . 1 . . . . . 216 TYR C . 27441 1 730 . 1 1 216 216 TYR N N 15 128.815 0.12 . 1 . . . . . 216 TYR N . 27441 1 731 . 1 1 217 217 GLY C C 13 173.678 0 . 1 . . . . . 217 GLY C . 27441 1 732 . 1 1 217 217 GLY CA C 13 43.488 0 . 1 . . . . . 217 GLY CA . 27441 1 733 . 1 1 218 218 LEU H H 1 8.356 0.005 . 1 . . . . . 218 LEU HN . 27441 1 734 . 1 1 218 218 LEU C C 13 176.004 0.004 . 1 . . . . . 218 LEU C . 27441 1 735 . 1 1 218 218 LEU CA C 13 54.472 0.22 . 1 . . . . . 218 LEU CA . 27441 1 736 . 1 1 218 218 LEU CB C 13 41.337 0.067 . 1 . . . . . 218 LEU CB . 27441 1 737 . 1 1 218 218 LEU N N 15 125.618 0.003 . 1 . . . . . 218 LEU N . 27441 1 738 . 1 1 219 219 SER H H 1 9.255 0.001 . 1 . . . . . 219 SER HN . 27441 1 739 . 1 1 219 219 SER C C 13 175.524 0.887 . 1 . . . . . 219 SER C . 27441 1 740 . 1 1 219 219 SER CA C 13 56.771 0 . 1 . . . . . 219 SER CA . 27441 1 741 . 1 1 219 219 SER CB C 13 65.524 0 . 1 . . . . . 219 SER CB . 27441 1 742 . 1 1 219 219 SER N N 15 116.222 0 . 1 . . . . . 219 SER N . 27441 1 743 . 1 1 221 221 ASN H H 1 8.083 0 . 1 . . . . . 221 ASN HN . 27441 1 744 . 1 1 221 221 ASN C C 13 175.72 0 . 1 . . . . . 221 ASN C . 27441 1 745 . 1 1 221 221 ASN CA C 13 53.609 0.178 . 1 . . . . . 221 ASN CA . 27441 1 746 . 1 1 221 221 ASN CB C 13 38.37 0.268 . 1 . . . . . 221 ASN CB . 27441 1 747 . 1 1 221 221 ASN N N 15 114.288 0 . 1 . . . . . 221 ASN N . 27441 1 748 . 1 1 222 222 ASP H H 1 7.254 0.003 . 1 . . . . . 222 ASP HN . 27441 1 749 . 1 1 222 222 ASP C C 13 176.11 0 . 1 . . . . . 222 ASP C . 27441 1 750 . 1 1 222 222 ASP CA C 13 55.322 0.055 . 1 . . . . . 222 ASP CA . 27441 1 751 . 1 1 222 222 ASP CB C 13 41.816 0.136 . 1 . . . . . 222 ASP CB . 27441 1 752 . 1 1 222 222 ASP N N 15 121.428 1.112 . 1 . . . . . 222 ASP N . 27441 1 753 . 1 1 223 223 GLU H H 1 8.61 0.003 . 1 . . . . . 223 GLU HN . 27441 1 754 . 1 1 223 223 GLU C C 13 175.723 0.031 . 1 . . . . . 223 GLU C . 27441 1 755 . 1 1 223 223 GLU CA C 13 56.527 0.054 . 1 . . . . . 223 GLU CA . 27441 1 756 . 1 1 223 223 GLU CB C 13 29.652 0.028 . 1 . . . . . 223 GLU CB . 27441 1 757 . 1 1 223 223 GLU N N 15 123.92 0.011 . 1 . . . . . 223 GLU N . 27441 1 758 . 1 1 224 224 TRP H H 1 8.642 0.006 . 1 . . . . . 224 TRP HN . 27441 1 759 . 1 1 224 224 TRP C C 13 175.809 0 . 1 . . . . . 224 TRP C . 27441 1 760 . 1 1 224 224 TRP CA C 13 56.855 0 . 1 . . . . . 224 TRP CA . 27441 1 761 . 1 1 224 224 TRP CB C 13 32.583 0 . 1 . . . . . 224 TRP CB . 27441 1 762 . 1 1 224 224 TRP N N 15 123.087 0.006 . 1 . . . . . 224 TRP N . 27441 1 763 . 1 1 225 225 THR C C 13 175.555 0 . 1 . . . . . 225 THR C . 27441 1 764 . 1 1 225 225 THR CA C 13 61.76 0 . 1 . . . . . 225 THR CA . 27441 1 765 . 1 1 225 225 THR CB C 13 72.992 0 . 1 . . . . . 225 THR CB . 27441 1 766 . 1 1 226 226 GLN H H 1 7.986 0.005 . 1 . . . . . 226 GLN HN . 27441 1 767 . 1 1 226 226 GLN C C 13 174.339 0.066 . 1 . . . . . 226 GLN C . 27441 1 768 . 1 1 226 226 GLN CA C 13 58.704 0.123 . 1 . . . . . 226 GLN CA . 27441 1 769 . 1 1 226 226 GLN N N 15 115.385 0 . 1 . . . . . 226 GLN N . 27441 1 770 . 1 1 227 227 ASP H H 1 7.633 0.005 . 1 . . . . . 227 ASP HN . 27441 1 771 . 1 1 227 227 ASP C C 13 176.802 0 . 1 . . . . . 227 ASP C . 27441 1 772 . 1 1 227 227 ASP CA C 13 55.239 0.246 . 1 . . . . . 227 ASP CA . 27441 1 773 . 1 1 227 227 ASP CB C 13 39.556 0.153 . 1 . . . . . 227 ASP CB . 27441 1 774 . 1 1 227 227 ASP N N 15 120.902 0 . 1 . . . . . 227 ASP N . 27441 1 775 . 1 1 228 228 ARG H H 1 7.678 0.002 . 1 . . . . . 228 ARG HN . 27441 1 776 . 1 1 228 228 ARG C C 13 175.093 0.024 . 1 . . . . . 228 ARG C . 27441 1 777 . 1 1 228 228 ARG CA C 13 54.876 0.2 . 1 . . . . . 228 ARG CA . 27441 1 778 . 1 1 228 228 ARG CB C 13 30.553 0.06 . 1 . . . . . 228 ARG CB . 27441 1 779 . 1 1 228 228 ARG N N 15 117.453 0.127 . 1 . . . . . 228 ARG N . 27441 1 780 . 1 1 229 229 ALA H H 1 8.491 0.002 . 1 . . . . . 229 ALA HN . 27441 1 781 . 1 1 229 229 ALA C C 13 177.353 0.017 . 1 . . . . . 229 ALA C . 27441 1 782 . 1 1 229 229 ALA CA C 13 52.276 0.077 . 1 . . . . . 229 ALA CA . 27441 1 783 . 1 1 229 229 ALA CB C 13 17.923 0.128 . 1 . . . . . 229 ALA CB . 27441 1 784 . 1 1 229 229 ALA N N 15 125.565 0.054 . 1 . . . . . 229 ALA N . 27441 1 785 . 1 1 230 230 LYS H H 1 8.324 0.002 . 1 . . . . . 230 LYS HN . 27441 1 786 . 1 1 230 230 LYS C C 13 177.37 0 . 1 . . . . . 230 LYS C . 27441 1 787 . 1 1 230 230 LYS CA C 13 53.828 0 . 1 . . . . . 230 LYS CA . 27441 1 788 . 1 1 230 230 LYS CB C 13 32.43 0 . 1 . . . . . 230 LYS CB . 27441 1 789 . 1 1 230 230 LYS N N 15 125.13 0.085 . 1 . . . . . 230 LYS N . 27441 1 790 . 1 1 231 231 PRO CA C 13 61.291 0 . 1 . . . . . 231 PRO CA . 27441 1 791 . 1 1 231 231 PRO CB C 13 29.654 0 . 1 . . . . . 231 PRO CB . 27441 1 792 . 1 1 232 232 VAL H H 1 7.633 0.003 . 1 . . . . . 232 VAL HN . 27441 1 793 . 1 1 232 232 VAL C C 13 176.106 0.031 . 1 . . . . . 232 VAL C . 27441 1 794 . 1 1 232 232 VAL CA C 13 60.146 0.161 . 1 . . . . . 232 VAL CA . 27441 1 795 . 1 1 232 232 VAL CB C 13 32.669 0.049 . 1 . . . . . 232 VAL CB . 27441 1 796 . 1 1 232 232 VAL N N 15 117.309 0.026 . 1 . . . . . 232 VAL N . 27441 1 797 . 1 1 233 233 THR H H 1 7.58 0.006 . 1 . . . . . 233 THR HN . 27441 1 798 . 1 1 233 233 THR C C 13 174.312 0.038 . 1 . . . . . 233 THR C . 27441 1 799 . 1 1 233 233 THR CA C 13 63.57 0.127 . 1 . . . . . 233 THR CA . 27441 1 800 . 1 1 233 233 THR CB C 13 69.452 0.088 . 1 . . . . . 233 THR CB . 27441 1 801 . 1 1 233 233 THR N N 15 119.198 0.101 . 1 . . . . . 233 THR N . 27441 1 802 . 1 1 234 234 GLN H H 1 8.682 0.004 . 1 . . . . . 234 GLN HN . 27441 1 803 . 1 1 234 234 GLN C C 13 172.131 0 . 1 . . . . . 234 GLN C . 27441 1 804 . 1 1 234 234 GLN CA C 13 54.593 0.009 . 1 . . . . . 234 GLN CA . 27441 1 805 . 1 1 234 234 GLN CB C 13 31.481 0.167 . 1 . . . . . 234 GLN CB . 27441 1 806 . 1 1 234 234 GLN N N 15 122.335 0.174 . 1 . . . . . 234 GLN N . 27441 1 807 . 1 1 235 235 ILE H H 1 8.414 0.003 . 1 . . . . . 235 ILE HN . 27441 1 808 . 1 1 235 235 ILE C C 13 176.065 0.045 . 1 . . . . . 235 ILE C . 27441 1 809 . 1 1 235 235 ILE CA C 13 60.024 0.006 . 1 . . . . . 235 ILE CA . 27441 1 810 . 1 1 235 235 ILE CB C 13 38.666 0.046 . 1 . . . . . 235 ILE CB . 27441 1 811 . 1 1 235 235 ILE N N 15 121.265 0.067 . 1 . . . . . 235 ILE N . 27441 1 812 . 1 1 236 236 VAL H H 1 8.822 0.004 . 1 . . . . . 236 VAL HN . 27441 1 813 . 1 1 236 236 VAL C C 13 174.408 0.031 . 1 . . . . . 236 VAL C . 27441 1 814 . 1 1 236 236 VAL CA C 13 60.983 0.073 . 1 . . . . . 236 VAL CA . 27441 1 815 . 1 1 236 236 VAL CB C 13 33.361 0.002 . 1 . . . . . 236 VAL CB . 27441 1 816 . 1 1 236 236 VAL N N 15 130.504 0.098 . 1 . . . . . 236 VAL N . 27441 1 817 . 1 1 237 237 SER H H 1 8.548 0.002 . 1 . . . . . 237 SER HN . 27441 1 818 . 1 1 237 237 SER C C 13 176.411 0 . 1 . . . . . 237 SER C . 27441 1 819 . 1 1 237 237 SER CA C 13 56.37 0.097 . 1 . . . . . 237 SER CA . 27441 1 820 . 1 1 237 237 SER CB C 13 67.133 0.051 . 1 . . . . . 237 SER CB . 27441 1 821 . 1 1 237 237 SER N N 15 120.653 0.048 . 1 . . . . . 237 SER N . 27441 1 822 . 1 1 238 238 ALA H H 1 8.449 0.003 . 1 . . . . . 238 ALA HN . 27441 1 823 . 1 1 238 238 ALA C C 13 175.052 0.017 . 1 . . . . . 238 ALA C . 27441 1 824 . 1 1 238 238 ALA CA C 13 51.501 0.019 . 1 . . . . . 238 ALA CA . 27441 1 825 . 1 1 238 238 ALA CB C 13 22.303 0.039 . 1 . . . . . 238 ALA CB . 27441 1 826 . 1 1 238 238 ALA N N 15 122.84 0.04 . 1 . . . . . 238 ALA N . 27441 1 827 . 1 1 239 239 GLU H H 1 8.525 0.001 . 1 . . . . . 239 GLU HN . 27441 1 828 . 1 1 239 239 GLU C C 13 174.052 0.031 . 1 . . . . . 239 GLU C . 27441 1 829 . 1 1 239 239 GLU CA C 13 53.972 0.02 . 1 . . . . . 239 GLU CA . 27441 1 830 . 1 1 239 239 GLU CB C 13 33.707 0.081 . 1 . . . . . 239 GLU CB . 27441 1 831 . 1 1 239 239 GLU N N 15 117.653 0.035 . 1 . . . . . 239 GLU N . 27441 1 832 . 1 1 240 240 ALA H H 1 9.12 0.007 . 1 . . . . . 240 ALA HN . 27441 1 833 . 1 1 240 240 ALA C C 13 174.86 0.017 . 1 . . . . . 240 ALA C . 27441 1 834 . 1 1 240 240 ALA CA C 13 51.719 0.041 . 1 . . . . . 240 ALA CA . 27441 1 835 . 1 1 240 240 ALA CB C 13 22.586 0 . 1 . . . . . 240 ALA CB . 27441 1 836 . 1 1 240 240 ALA N N 15 122.134 0.049 . 1 . . . . . 240 ALA N . 27441 1 837 . 1 1 241 241 TRP H H 1 8.561 0.002 . 1 . . . . . 241 TRP HN . 27441 1 838 . 1 1 241 241 TRP C C 13 175.668 0.058 . 1 . . . . . 241 TRP C . 27441 1 839 . 1 1 241 241 TRP CA C 13 56.664 0.082 . 1 . . . . . 241 TRP CA . 27441 1 840 . 1 1 241 241 TRP CB C 13 31.882 0.176 . 1 . . . . . 241 TRP CB . 27441 1 841 . 1 1 241 241 TRP N N 15 122.411 0 . 1 . . . . . 241 TRP N . 27441 1 842 . 1 1 242 242 GLY H H 1 8.562 0.006 . 1 . . . . . 242 GLY HN . 27441 1 843 . 1 1 242 242 GLY C C 13 172.327 0.051 . 1 . . . . . 242 GLY C . 27441 1 844 . 1 1 242 242 GLY CA C 13 45.252 0.002 . 1 . . . . . 242 GLY CA . 27441 1 845 . 1 1 242 242 GLY N N 15 105.939 0.054 . 1 . . . . . 242 GLY N . 27441 1 846 . 1 1 243 243 ARG H H 1 6.064 0.003 . 1 . . . . . 243 ARG HN . 27441 1 847 . 1 1 243 243 ARG C C 13 174.421 0.011 . 1 . . . . . 243 ARG C . 27441 1 848 . 1 1 243 243 ARG CA C 13 54.642 0.058 . 1 . . . . . 243 ARG CA . 27441 1 849 . 1 1 243 243 ARG CB C 13 32.085 0.089 . 1 . . . . . 243 ARG CB . 27441 1 850 . 1 1 243 243 ARG N N 15 116.755 0.089 . 1 . . . . . 243 ARG N . 27441 1 851 . 1 1 244 244 ALA H H 1 8.374 0.003 . 1 . . . . . 244 ALA HN . 27441 1 852 . 1 1 244 244 ALA C C 13 176.517 0.004 . 1 . . . . . 244 ALA C . 27441 1 853 . 1 1 244 244 ALA CA C 13 51.736 0.007 . 1 . . . . . 244 ALA CA . 27441 1 854 . 1 1 244 244 ALA CB C 13 19.078 0.137 . 1 . . . . . 244 ALA CB . 27441 1 855 . 1 1 244 244 ALA N N 15 126.56 0.06 . 1 . . . . . 244 ALA N . 27441 1 856 . 1 1 245 245 ASP H H 1 7.783 0.003 . 1 . . . . . 245 ASP HN . 27441 1 857 . 1 1 245 245 ASP C C 13 180.822 0 . 1 . . . . . 245 ASP C . 27441 1 858 . 1 1 245 245 ASP CA C 13 55.212 0 . 1 . . . . . 245 ASP CA . 27441 1 859 . 1 1 245 245 ASP CB C 13 41.678 0 . 1 . . . . . 245 ASP CB . 27441 1 860 . 1 1 245 245 ASP N N 15 124.78 0.115 . 1 . . . . . 245 ASP N . 27441 1 stop_ save_