data_51366 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51366 _Entry.Title ; 15N-1H chemical shifts for the unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with N-IHP peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-17 _Entry.Accession_date 2022-03-17 _Entry.Last_release_date 2022-03-21 _Entry.Original_release_date 2022-03-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Chao Feng . . . 0000-0003-3267-0968 51366 2 Carol Post . . . 0000-0002-5233-899X 51366 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51366 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 125 51366 '1H chemical shifts' 125 51366 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-04-18 . original BMRB . 51366 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51363 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264)' 51366 BMRB 51365 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with ITP peptide' 51366 BMRB 51367 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with C-IHP peptide' 51366 BMRB 51368 'murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E)' 51366 BMRB 51369 'murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E) complexed with ITP peptide' 51366 BMRB 51370 ; murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E) complexed with N-IHP peptide ; 51366 BMRB 51371 ; murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E) complexed with C-IHP peptide ; 51366 BMRB 51372 ; murine Syk tandem SH2 domains flexible linker construct [tSH2-FX, Ser 8 to Gln 264 with interdomain residues 119-162 replaced by a 20-amino-acid flexible linker (GGS)3GS(GGS)3] ; 51366 BMRB 51373 ; murine Syk tandem SH2 domains flexible linker construct [tSH2-FX, Ser 8 to Gln 264 with interdomain residues 119-162 replaced by a 20-amino-acid flexible linker (GGS)3GS(GGS)3] complexed with ITP peptide ; 51366 BMRB 51374 ; murine Syk tandem SH2 domains flexible linker construct [tSH2-FX, Ser 8 to Gln 264 with interdomain residues 119-162 replaced by a 20-amino-acid flexible linker (GGS)3GS(GGS)3] complexed with N-IHP peptide ; 51366 BMRB 51375 ; murine Syk tandem SH2 domains flexible linker construct [tSH2-FX, Ser 8 to Gln 264 with interdomain residues 119-162 replaced by a 20-amino-acid flexible linker (GGS)3GS(GGS)3] complexed with C-IHP peptide ; 51366 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51366 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26468009 _Citation.DOI 10.1039/c5cp05417f _Citation.Full_citation . _Citation.Title ; Insights into the allosteric regulation of Syk association with receptor ITAM, a multi-state equilibrium. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Phys. Chem. Chem. Phys.' _Citation.Journal_name_full 'Physical chemistry chemical physics : PCCP' _Citation.Journal_volume 18 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1463-9084 _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 5807 _Citation.Page_last 5818 _Citation.Year 2016 _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 Chao Feng C. . . . 51366 1 2 'Carol Beth' Post C. B. . . 51366 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 51366 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30051939 _Citation.DOI 10.1002/pro.3489 _Citation.Full_citation . _Citation.Title ; Entropic allostery dominates the phosphorylation-dependent regulation of Syk tyrosine kinase release from immunoreceptor tyrosine-based activation motifs. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 27 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1780 _Citation.Page_last 1796 _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 Chao Feng C. . . . 51366 2 2 Amitava Roy A. . . . 51366 2 3 'Carol Beth' Post C. B. . . 51366 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 51366 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 18689684 _Citation.DOI 10.1073/pnas.0708583105 _Citation.Full_citation . _Citation.Title ; Tyr130 phosphorylation triggers Syk release from antigen receptor by long-distance conformational uncoupling. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 105 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 11760 _Citation.Page_last 11765 _Citation.Year 2008 _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 Yajie Zhang Y. . . . 51366 3 2 Hyunju Oh H. . . . 51366 3 3 Robert Burton R. A. . . 51366 3 4 John Burgner J. W. . . 51366 3 5 Robert Geahlen R. L. . . 51366 3 6 'Carol Beth' Post C. B. . . 51366 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51366 _Assembly.ID 1 _Assembly.Name 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with N-IHP peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264)' 1 $entity_1 . . yes native no no . . . 51366 1 2 'N-IHP peptide' 2 $entity_2 . . no native no no . . . 51366 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51366 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SANHLTYFFGNITREEAEDY LVQGGMTDGLYLLRQSRNYL GGFALSVAHNRKAHHYTIER ELNGTYAISGGRAHASPADL CHYHSQEPDGLICLLKKPFN RPPGVQPKTGPFEDLKENLI REYVKQTWNLQGQALEQAII SQKPQLEKLIATTAHEKMPW FHGNISRDESEQTVLIGSKT NGKFLIRARDNSGSYALCLL HEGKVLHYRIDRDKTGKLSI PEGKKFDTLWQLVEHYSYKP DGLLRVLTVPCQKIGAQ ; _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 257 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 8 SER . 51366 1 2 9 ALA . 51366 1 3 10 ASN . 51366 1 4 11 HIS . 51366 1 5 12 LEU . 51366 1 6 13 THR . 51366 1 7 14 TYR . 51366 1 8 15 PHE . 51366 1 9 16 PHE . 51366 1 10 17 GLY . 51366 1 11 18 ASN . 51366 1 12 19 ILE . 51366 1 13 20 THR . 51366 1 14 21 ARG . 51366 1 15 22 GLU . 51366 1 16 23 GLU . 51366 1 17 24 ALA . 51366 1 18 25 GLU . 51366 1 19 26 ASP . 51366 1 20 27 TYR . 51366 1 21 28 LEU . 51366 1 22 29 VAL . 51366 1 23 30 GLN . 51366 1 24 31 GLY . 51366 1 25 32 GLY . 51366 1 26 33 MET . 51366 1 27 34 THR . 51366 1 28 35 ASP . 51366 1 29 36 GLY . 51366 1 30 37 LEU . 51366 1 31 38 TYR . 51366 1 32 39 LEU . 51366 1 33 40 LEU . 51366 1 34 41 ARG . 51366 1 35 42 GLN . 51366 1 36 43 SER . 51366 1 37 44 ARG . 51366 1 38 45 ASN . 51366 1 39 46 TYR . 51366 1 40 47 LEU . 51366 1 41 48 GLY . 51366 1 42 49 GLY . 51366 1 43 50 PHE . 51366 1 44 51 ALA . 51366 1 45 52 LEU . 51366 1 46 53 SER . 51366 1 47 54 VAL . 51366 1 48 55 ALA . 51366 1 49 56 HIS . 51366 1 50 57 ASN . 51366 1 51 58 ARG . 51366 1 52 59 LYS . 51366 1 53 60 ALA . 51366 1 54 61 HIS . 51366 1 55 62 HIS . 51366 1 56 63 TYR . 51366 1 57 64 THR . 51366 1 58 65 ILE . 51366 1 59 66 GLU . 51366 1 60 67 ARG . 51366 1 61 68 GLU . 51366 1 62 69 LEU . 51366 1 63 70 ASN . 51366 1 64 71 GLY . 51366 1 65 72 THR . 51366 1 66 73 TYR . 51366 1 67 74 ALA . 51366 1 68 75 ILE . 51366 1 69 76 SER . 51366 1 70 77 GLY . 51366 1 71 78 GLY . 51366 1 72 79 ARG . 51366 1 73 80 ALA . 51366 1 74 81 HIS . 51366 1 75 82 ALA . 51366 1 76 83 SER . 51366 1 77 84 PRO . 51366 1 78 85 ALA . 51366 1 79 86 ASP . 51366 1 80 87 LEU . 51366 1 81 88 CYS . 51366 1 82 89 HIS . 51366 1 83 90 TYR . 51366 1 84 91 HIS . 51366 1 85 92 SER . 51366 1 86 93 GLN . 51366 1 87 94 GLU . 51366 1 88 95 PRO . 51366 1 89 96 ASP . 51366 1 90 97 GLY . 51366 1 91 98 LEU . 51366 1 92 99 ILE . 51366 1 93 100 CYS . 51366 1 94 101 LEU . 51366 1 95 102 LEU . 51366 1 96 103 LYS . 51366 1 97 104 LYS . 51366 1 98 105 PRO . 51366 1 99 106 PHE . 51366 1 100 107 ASN . 51366 1 101 108 ARG . 51366 1 102 109 PRO . 51366 1 103 110 PRO . 51366 1 104 111 GLY . 51366 1 105 112 VAL . 51366 1 106 113 GLN . 51366 1 107 114 PRO . 51366 1 108 115 LYS . 51366 1 109 116 THR . 51366 1 110 117 GLY . 51366 1 111 118 PRO . 51366 1 112 119 PHE . 51366 1 113 120 GLU . 51366 1 114 121 ASP . 51366 1 115 122 LEU . 51366 1 116 123 LYS . 51366 1 117 124 GLU . 51366 1 118 125 ASN . 51366 1 119 126 LEU . 51366 1 120 127 ILE . 51366 1 121 128 ARG . 51366 1 122 129 GLU . 51366 1 123 130 TYR . 51366 1 124 131 VAL . 51366 1 125 132 LYS . 51366 1 126 133 GLN . 51366 1 127 134 THR . 51366 1 128 135 TRP . 51366 1 129 136 ASN . 51366 1 130 137 LEU . 51366 1 131 138 GLN . 51366 1 132 139 GLY . 51366 1 133 140 GLN . 51366 1 134 141 ALA . 51366 1 135 142 LEU . 51366 1 136 143 GLU . 51366 1 137 144 GLN . 51366 1 138 145 ALA . 51366 1 139 146 ILE . 51366 1 140 147 ILE . 51366 1 141 148 SER . 51366 1 142 149 GLN . 51366 1 143 150 LYS . 51366 1 144 151 PRO . 51366 1 145 152 GLN . 51366 1 146 153 LEU . 51366 1 147 154 GLU . 51366 1 148 155 LYS . 51366 1 149 156 LEU . 51366 1 150 157 ILE . 51366 1 151 158 ALA . 51366 1 152 159 THR . 51366 1 153 160 THR . 51366 1 154 161 ALA . 51366 1 155 162 HIS . 51366 1 156 163 GLU . 51366 1 157 164 LYS . 51366 1 158 165 MET . 51366 1 159 166 PRO . 51366 1 160 167 TRP . 51366 1 161 168 PHE . 51366 1 162 169 HIS . 51366 1 163 170 GLY . 51366 1 164 171 ASN . 51366 1 165 172 ILE . 51366 1 166 173 SER . 51366 1 167 174 ARG . 51366 1 168 175 ASP . 51366 1 169 176 GLU . 51366 1 170 177 SER . 51366 1 171 178 GLU . 51366 1 172 179 GLN . 51366 1 173 180 THR . 51366 1 174 181 VAL . 51366 1 175 182 LEU . 51366 1 176 183 ILE . 51366 1 177 184 GLY . 51366 1 178 185 SER . 51366 1 179 186 LYS . 51366 1 180 187 THR . 51366 1 181 188 ASN . 51366 1 182 189 GLY . 51366 1 183 190 LYS . 51366 1 184 191 PHE . 51366 1 185 192 LEU . 51366 1 186 193 ILE . 51366 1 187 194 ARG . 51366 1 188 195 ALA . 51366 1 189 196 ARG . 51366 1 190 197 ASP . 51366 1 191 198 ASN . 51366 1 192 199 SER . 51366 1 193 200 GLY . 51366 1 194 201 SER . 51366 1 195 202 TYR . 51366 1 196 203 ALA . 51366 1 197 204 LEU . 51366 1 198 205 CYS . 51366 1 199 206 LEU . 51366 1 200 207 LEU . 51366 1 201 208 HIS . 51366 1 202 209 GLU . 51366 1 203 210 GLY . 51366 1 204 211 LYS . 51366 1 205 212 VAL . 51366 1 206 213 LEU . 51366 1 207 214 HIS . 51366 1 208 215 TYR . 51366 1 209 216 ARG . 51366 1 210 217 ILE . 51366 1 211 218 ASP . 51366 1 212 219 ARG . 51366 1 213 220 ASP . 51366 1 214 221 LYS . 51366 1 215 222 THR . 51366 1 216 223 GLY . 51366 1 217 224 LYS . 51366 1 218 225 LEU . 51366 1 219 226 SER . 51366 1 220 227 ILE . 51366 1 221 228 PRO . 51366 1 222 229 GLU . 51366 1 223 230 GLY . 51366 1 224 231 LYS . 51366 1 225 232 LYS . 51366 1 226 233 PHE . 51366 1 227 234 ASP . 51366 1 228 235 THR . 51366 1 229 236 LEU . 51366 1 230 237 TRP . 51366 1 231 238 GLN . 51366 1 232 239 LEU . 51366 1 233 240 VAL . 51366 1 234 241 GLU . 51366 1 235 242 HIS . 51366 1 236 243 TYR . 51366 1 237 244 SER . 51366 1 238 245 TYR . 51366 1 239 246 LYS . 51366 1 240 247 PRO . 51366 1 241 248 ASP . 51366 1 242 249 GLY . 51366 1 243 250 LEU . 51366 1 244 251 LEU . 51366 1 245 252 ARG . 51366 1 246 253 VAL . 51366 1 247 254 LEU . 51366 1 248 255 THR . 51366 1 249 256 VAL . 51366 1 250 257 PRO . 51366 1 251 258 CYS . 51366 1 252 259 GLN . 51366 1 253 260 LYS . 51366 1 254 261 ILE . 51366 1 255 262 GLY . 51366 1 256 263 ALA . 51366 1 257 264 GLN . 51366 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 . SER 1 1 51366 1 . ALA 2 2 51366 1 . ASN 3 3 51366 1 . HIS 4 4 51366 1 . LEU 5 5 51366 1 . THR 6 6 51366 1 . TYR 7 7 51366 1 . PHE 8 8 51366 1 . PHE 9 9 51366 1 . GLY 10 10 51366 1 . ASN 11 11 51366 1 . ILE 12 12 51366 1 . THR 13 13 51366 1 . ARG 14 14 51366 1 . GLU 15 15 51366 1 . GLU 16 16 51366 1 . ALA 17 17 51366 1 . GLU 18 18 51366 1 . ASP 19 19 51366 1 . TYR 20 20 51366 1 . LEU 21 21 51366 1 . VAL 22 22 51366 1 . GLN 23 23 51366 1 . GLY 24 24 51366 1 . GLY 25 25 51366 1 . MET 26 26 51366 1 . THR 27 27 51366 1 . ASP 28 28 51366 1 . GLY 29 29 51366 1 . LEU 30 30 51366 1 . TYR 31 31 51366 1 . LEU 32 32 51366 1 . LEU 33 33 51366 1 . ARG 34 34 51366 1 . GLN 35 35 51366 1 . SER 36 36 51366 1 . ARG 37 37 51366 1 . ASN 38 38 51366 1 . TYR 39 39 51366 1 . LEU 40 40 51366 1 . GLY 41 41 51366 1 . GLY 42 42 51366 1 . PHE 43 43 51366 1 . ALA 44 44 51366 1 . LEU 45 45 51366 1 . SER 46 46 51366 1 . VAL 47 47 51366 1 . ALA 48 48 51366 1 . HIS 49 49 51366 1 . ASN 50 50 51366 1 . ARG 51 51 51366 1 . LYS 52 52 51366 1 . ALA 53 53 51366 1 . HIS 54 54 51366 1 . HIS 55 55 51366 1 . TYR 56 56 51366 1 . THR 57 57 51366 1 . ILE 58 58 51366 1 . GLU 59 59 51366 1 . ARG 60 60 51366 1 . GLU 61 61 51366 1 . LEU 62 62 51366 1 . ASN 63 63 51366 1 . GLY 64 64 51366 1 . THR 65 65 51366 1 . TYR 66 66 51366 1 . ALA 67 67 51366 1 . ILE 68 68 51366 1 . SER 69 69 51366 1 . GLY 70 70 51366 1 . GLY 71 71 51366 1 . ARG 72 72 51366 1 . ALA 73 73 51366 1 . HIS 74 74 51366 1 . ALA 75 75 51366 1 . SER 76 76 51366 1 . PRO 77 77 51366 1 . ALA 78 78 51366 1 . ASP 79 79 51366 1 . LEU 80 80 51366 1 . CYS 81 81 51366 1 . HIS 82 82 51366 1 . TYR 83 83 51366 1 . HIS 84 84 51366 1 . SER 85 85 51366 1 . GLN 86 86 51366 1 . GLU 87 87 51366 1 . PRO 88 88 51366 1 . ASP 89 89 51366 1 . GLY 90 90 51366 1 . LEU 91 91 51366 1 . ILE 92 92 51366 1 . CYS 93 93 51366 1 . LEU 94 94 51366 1 . LEU 95 95 51366 1 . LYS 96 96 51366 1 . LYS 97 97 51366 1 . PRO 98 98 51366 1 . PHE 99 99 51366 1 . ASN 100 100 51366 1 . ARG 101 101 51366 1 . PRO 102 102 51366 1 . PRO 103 103 51366 1 . GLY 104 104 51366 1 . VAL 105 105 51366 1 . GLN 106 106 51366 1 . PRO 107 107 51366 1 . LYS 108 108 51366 1 . THR 109 109 51366 1 . GLY 110 110 51366 1 . PRO 111 111 51366 1 . PHE 112 112 51366 1 . GLU 113 113 51366 1 . ASP 114 114 51366 1 . LEU 115 115 51366 1 . LYS 116 116 51366 1 . GLU 117 117 51366 1 . ASN 118 118 51366 1 . LEU 119 119 51366 1 . ILE 120 120 51366 1 . ARG 121 121 51366 1 . GLU 122 122 51366 1 . TYR 123 123 51366 1 . VAL 124 124 51366 1 . LYS 125 125 51366 1 . GLN 126 126 51366 1 . THR 127 127 51366 1 . TRP 128 128 51366 1 . ASN 129 129 51366 1 . LEU 130 130 51366 1 . GLN 131 131 51366 1 . GLY 132 132 51366 1 . GLN 133 133 51366 1 . ALA 134 134 51366 1 . LEU 135 135 51366 1 . GLU 136 136 51366 1 . GLN 137 137 51366 1 . ALA 138 138 51366 1 . ILE 139 139 51366 1 . ILE 140 140 51366 1 . SER 141 141 51366 1 . GLN 142 142 51366 1 . LYS 143 143 51366 1 . PRO 144 144 51366 1 . GLN 145 145 51366 1 . LEU 146 146 51366 1 . GLU 147 147 51366 1 . LYS 148 148 51366 1 . LEU 149 149 51366 1 . ILE 150 150 51366 1 . ALA 151 151 51366 1 . THR 152 152 51366 1 . THR 153 153 51366 1 . ALA 154 154 51366 1 . HIS 155 155 51366 1 . GLU 156 156 51366 1 . LYS 157 157 51366 1 . MET 158 158 51366 1 . PRO 159 159 51366 1 . TRP 160 160 51366 1 . PHE 161 161 51366 1 . HIS 162 162 51366 1 . GLY 163 163 51366 1 . ASN 164 164 51366 1 . ILE 165 165 51366 1 . SER 166 166 51366 1 . ARG 167 167 51366 1 . ASP 168 168 51366 1 . GLU 169 169 51366 1 . SER 170 170 51366 1 . GLU 171 171 51366 1 . GLN 172 172 51366 1 . THR 173 173 51366 1 . VAL 174 174 51366 1 . LEU 175 175 51366 1 . ILE 176 176 51366 1 . GLY 177 177 51366 1 . SER 178 178 51366 1 . LYS 179 179 51366 1 . THR 180 180 51366 1 . ASN 181 181 51366 1 . GLY 182 182 51366 1 . LYS 183 183 51366 1 . PHE 184 184 51366 1 . LEU 185 185 51366 1 . ILE 186 186 51366 1 . ARG 187 187 51366 1 . ALA 188 188 51366 1 . ARG 189 189 51366 1 . ASP 190 190 51366 1 . ASN 191 191 51366 1 . SER 192 192 51366 1 . GLY 193 193 51366 1 . SER 194 194 51366 1 . TYR 195 195 51366 1 . ALA 196 196 51366 1 . LEU 197 197 51366 1 . CYS 198 198 51366 1 . LEU 199 199 51366 1 . LEU 200 200 51366 1 . HIS 201 201 51366 1 . GLU 202 202 51366 1 . GLY 203 203 51366 1 . LYS 204 204 51366 1 . VAL 205 205 51366 1 . LEU 206 206 51366 1 . HIS 207 207 51366 1 . TYR 208 208 51366 1 . ARG 209 209 51366 1 . ILE 210 210 51366 1 . ASP 211 211 51366 1 . ARG 212 212 51366 1 . ASP 213 213 51366 1 . LYS 214 214 51366 1 . THR 215 215 51366 1 . GLY 216 216 51366 1 . LYS 217 217 51366 1 . LEU 218 218 51366 1 . SER 219 219 51366 1 . ILE 220 220 51366 1 . PRO 221 221 51366 1 . GLU 222 222 51366 1 . GLY 223 223 51366 1 . LYS 224 224 51366 1 . LYS 225 225 51366 1 . PHE 226 226 51366 1 . ASP 227 227 51366 1 . THR 228 228 51366 1 . LEU 229 229 51366 1 . TRP 230 230 51366 1 . GLN 231 231 51366 1 . LEU 232 232 51366 1 . VAL 233 233 51366 1 . GLU 234 234 51366 1 . HIS 235 235 51366 1 . TYR 236 236 51366 1 . SER 237 237 51366 1 . TYR 238 238 51366 1 . LYS 239 239 51366 1 . PRO 240 240 51366 1 . ASP 241 241 51366 1 . GLY 242 242 51366 1 . LEU 243 243 51366 1 . LEU 244 244 51366 1 . ARG 245 245 51366 1 . VAL 246 246 51366 1 . LEU 247 247 51366 1 . THR 248 248 51366 1 . VAL 249 249 51366 1 . PRO 250 250 51366 1 . CYS 251 251 51366 1 . GLN 252 252 51366 1 . LYS 253 253 51366 1 . ILE 254 254 51366 1 . GLY 255 255 51366 1 . ALA 256 256 51366 1 . GLN 257 257 51366 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51366 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; XPDXEPIRKGX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Ac-PD(pY)EPIRKG-NH2. The N-IHP peptide is derived from the CD3e chain of the T cell receptor.' _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 . ACE . 51366 2 2 . PRO . 51366 2 3 . ASP . 51366 2 4 . PTR . 51366 2 5 . GLU . 51366 2 6 . PRO . 51366 2 7 . ILE . 51366 2 8 . ARG . 51366 2 9 . LYS . 51366 2 10 . GLY . 51366 2 11 . NH2 . 51366 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 . ACE 1 1 51366 2 . PRO 2 2 51366 2 . ASP 3 3 51366 2 . PTR 4 4 51366 2 . GLU 5 5 51366 2 . PRO 6 6 51366 2 . ILE 7 7 51366 2 . ARG 8 8 51366 2 . LYS 9 9 51366 2 . GLY 10 10 51366 2 . NH2 11 11 51366 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51366 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 51366 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51366 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-30a(+) . . . 51366 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 51366 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 51366 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 51366 ACE CC=O SMILES_CANONICAL CACTVS 3.341 51366 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51366 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 51366 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 51366 ACE O=CC SMILES ACDLabs 10.04 51366 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 51366 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51366 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 51366 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 51366 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 51366 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 51366 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 51366 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 51366 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 51366 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 51366 ACE 2 . SING C CH3 N N 2 . 51366 ACE 3 . SING C H N N 3 . 51366 ACE 4 . SING CH3 H1 N N 4 . 51366 ACE 5 . SING CH3 H2 N N 5 . 51366 ACE 6 . SING CH3 H3 N N 6 . 51366 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51366 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 51366 NH2 N SMILES ACDLabs 10.04 51366 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51366 NH2 [NH2] SMILES CACTVS 3.341 51366 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51366 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51366 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51366 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 51366 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 51366 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51366 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51366 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 51366 NH2 2 . SING N HN2 N N 2 . 51366 NH2 stop_ save_ save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 51366 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 51366 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 51366 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 51366 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 51366 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 51366 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51366 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51366 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51366 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 51366 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 51366 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 51366 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 51366 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 51366 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 51366 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 51366 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 51366 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 51366 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 51366 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 51366 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 51366 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 51366 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 51366 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 51366 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 51366 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 51366 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 51366 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 51366 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 51366 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 51366 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 51366 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 51366 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 51366 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 51366 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 51366 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 51366 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 51366 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 51366 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 51366 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 51366 PTR 2 . SING N H N N 2 . 51366 PTR 3 . SING N HN2 N N 3 . 51366 PTR 4 . SING CA C N N 4 . 51366 PTR 5 . SING CA CB N N 5 . 51366 PTR 6 . SING CA HA N N 6 . 51366 PTR 7 . DOUB C O N N 7 . 51366 PTR 8 . SING C OXT N N 8 . 51366 PTR 9 . SING OXT HXT N N 9 . 51366 PTR 10 . SING CB CG N N 10 . 51366 PTR 11 . SING CB HB2 N N 11 . 51366 PTR 12 . SING CB HB3 N N 12 . 51366 PTR 13 . DOUB CG CD1 Y N 13 . 51366 PTR 14 . SING CG CD2 Y N 14 . 51366 PTR 15 . SING CD1 CE1 Y N 15 . 51366 PTR 16 . SING CD1 HD1 N N 16 . 51366 PTR 17 . DOUB CD2 CE2 Y N 17 . 51366 PTR 18 . SING CD2 HD2 N N 18 . 51366 PTR 19 . DOUB CE1 CZ Y N 19 . 51366 PTR 20 . SING CE1 HE1 N N 20 . 51366 PTR 21 . SING CE2 CZ Y N 21 . 51366 PTR 22 . SING CE2 HE2 N N 22 . 51366 PTR 23 . SING CZ OH N N 23 . 51366 PTR 24 . SING OH P N N 24 . 51366 PTR 25 . DOUB P O1P N N 25 . 51366 PTR 26 . SING P O2P N N 26 . 51366 PTR 27 . SING P O3P N N 27 . 51366 PTR 28 . SING O2P HO2P N N 28 . 51366 PTR 29 . SING O3P HO3P N N 29 . 51366 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51366 _Sample.ID 1 _Sample.Name 'NMR sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264)' '[U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 51366 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51366 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51366 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51366 1 5 'N-IHP peptide' 'natural abundance' . . 2 $entity_2 . . 6 . . mM . . . . 51366 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 51366 _Sample_condition_list.ID 1 _Sample_condition_list.Name default _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.13 . M 51366 1 pH 7.5 . pH 51366 1 pressure 1 . atm 51366 1 temperature 298 . K 51366 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51366 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51366 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51366 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51366 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51366 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51366 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51366 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance-III-800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51366 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51366 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51366 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name default _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51366 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51366 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51366 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name default _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51366 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 $software_1 . . 51366 1 2 $software_2 . . 51366 1 3 $software_3 . . 51366 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 7 7 TYR H H 1 6.254 . . . . . . . . 14 Y H . 51366 1 2 . 1 . 1 7 7 TYR N N 15 113.710 . . . . . . . . 14 Y N . 51366 1 3 . 1 . 1 8 8 PHE H H 1 6.857 . . . . . . . . 15 F H . 51366 1 4 . 1 . 1 8 8 PHE N N 15 120.662 . . . . . . . . 15 F N . 51366 1 5 . 1 . 1 9 9 PHE H H 1 8.859 . . . . . . . . 16 F H . 51366 1 6 . 1 . 1 9 9 PHE N N 15 124.698 . . . . . . . . 16 F N . 51366 1 7 . 1 . 1 15 15 GLU H H 1 8.664 . . . . . . . . 22 E H . 51366 1 8 . 1 . 1 15 15 GLU N N 15 119.188 . . . . . . . . 22 E N . 51366 1 9 . 1 . 1 17 17 ALA H H 1 8.333 . . . . . . . . 24 A H . 51366 1 10 . 1 . 1 17 17 ALA N N 15 122.086 . . . . . . . . 24 A N . 51366 1 11 . 1 . 1 18 18 GLU H H 1 8.256 . . . . . . . . 25 E H . 51366 1 12 . 1 . 1 18 18 GLU N N 15 117.050 . . . . . . . . 25 E N . 51366 1 13 . 1 . 1 21 21 LEU H H 1 7.552 . . . . . . . . 28 L H . 51366 1 14 . 1 . 1 21 21 LEU N N 15 117.551 . . . . . . . . 28 L N . 51366 1 15 . 1 . 1 23 23 GLN H H 1 8.132 . . . . . . . . 30 Q H . 51366 1 16 . 1 . 1 23 23 GLN N N 15 125.079 . . . . . . . . 30 Q N . 51366 1 17 . 1 . 1 24 24 GLY H H 1 7.723 . . . . . . . . 31 G H . 51366 1 18 . 1 . 1 24 24 GLY N N 15 105.054 . . . . . . . . 31 G N . 51366 1 19 . 1 . 1 25 25 GLY H H 1 7.688 . . . . . . . . 32 G H . 51366 1 20 . 1 . 1 25 25 GLY N N 15 108.342 . . . . . . . . 32 G N . 51366 1 21 . 1 . 1 26 26 MET H H 1 8.363 . . . . . . . . 33 M H . 51366 1 22 . 1 . 1 26 26 MET N N 15 118.898 . . . . . . . . 33 M N . 51366 1 23 . 1 . 1 27 27 THR H H 1 6.516 . . . . . . . . 34 T H . 51366 1 24 . 1 . 1 27 27 THR N N 15 109.363 . . . . . . . . 34 T N . 51366 1 25 . 1 . 1 28 28 ASP H H 1 8.466 . . . . . . . . 35 D H . 51366 1 26 . 1 . 1 28 28 ASP N N 15 121.024 . . . . . . . . 35 D N . 51366 1 27 . 1 . 1 29 29 GLY H H 1 9.522 . . . . . . . . 36 G H . 51366 1 28 . 1 . 1 29 29 GLY N N 15 112.844 . . . . . . . . 36 G N . 51366 1 29 . 1 . 1 30 30 LEU H H 1 8.031 . . . . . . . . 37 L H . 51366 1 30 . 1 . 1 30 30 LEU N N 15 128.170 . . . . . . . . 37 L N . 51366 1 31 . 1 . 1 32 32 LEU H H 1 9.016 . . . . . . . . 39 L H . 51366 1 32 . 1 . 1 32 32 LEU N N 15 114.127 . . . . . . . . 39 L N . 51366 1 33 . 1 . 1 33 33 LEU H H 1 9.171 . . . . . . . . 40 L H . 51366 1 34 . 1 . 1 33 33 LEU N N 15 120.889 . . . . . . . . 40 L N . 51366 1 35 . 1 . 1 34 34 ARG H H 1 9.670 . . . . . . . . 41 R H . 51366 1 36 . 1 . 1 34 34 ARG N N 15 122.226 . . . . . . . . 41 R N . 51366 1 37 . 1 . 1 35 35 GLN H H 1 8.401 . . . . . . . . 42 Q H . 51366 1 38 . 1 . 1 35 35 GLN N N 15 124.642 . . . . . . . . 42 Q N . 51366 1 39 . 1 . 1 36 36 SER H H 1 7.811 . . . . . . . . 43 S H . 51366 1 40 . 1 . 1 36 36 SER N N 15 119.970 . . . . . . . . 43 S N . 51366 1 41 . 1 . 1 38 38 ASN H H 1 7.374 . . . . . . . . 45 N H . 51366 1 42 . 1 . 1 38 38 ASN N N 15 123.384 . . . . . . . . 45 N N . 51366 1 43 . 1 . 1 42 42 GLY H H 1 7.814 . . . . . . . . 49 G H . 51366 1 44 . 1 . 1 42 42 GLY N N 15 105.436 . . . . . . . . 49 G N . 51366 1 45 . 1 . 1 43 43 PHE H H 1 9.401 . . . . . . . . 50 F H . 51366 1 46 . 1 . 1 43 43 PHE N N 15 117.427 . . . . . . . . 50 F N . 51366 1 47 . 1 . 1 44 44 ALA H H 1 9.306 . . . . . . . . 51 A H . 51366 1 48 . 1 . 1 44 44 ALA N N 15 123.266 . . . . . . . . 51 A N . 51366 1 49 . 1 . 1 45 45 LEU H H 1 9.308 . . . . . . . . 52 L H . 51366 1 50 . 1 . 1 45 45 LEU N N 15 126.409 . . . . . . . . 52 L N . 51366 1 51 . 1 . 1 46 46 SER H H 1 8.774 . . . . . . . . 53 S H . 51366 1 52 . 1 . 1 46 46 SER N N 15 125.134 . . . . . . . . 53 S N . 51366 1 53 . 1 . 1 47 47 VAL H H 1 9.201 . . . . . . . . 54 V H . 51366 1 54 . 1 . 1 47 47 VAL N N 15 123.834 . . . . . . . . 54 V N . 51366 1 55 . 1 . 1 48 48 ALA H H 1 8.900 . . . . . . . . 55 A H . 51366 1 56 . 1 . 1 48 48 ALA N N 15 131.381 . . . . . . . . 55 A N . 51366 1 57 . 1 . 1 49 49 HIS H H 1 8.918 . . . . . . . . 56 H H . 51366 1 58 . 1 . 1 49 49 HIS N N 15 120.018 . . . . . . . . 56 H N . 51366 1 59 . 1 . 1 50 50 ASN H H 1 8.782 . . . . . . . . 57 N H . 51366 1 60 . 1 . 1 50 50 ASN N N 15 128.422 . . . . . . . . 57 N N . 51366 1 61 . 1 . 1 51 51 ARG H H 1 9.527 . . . . . . . . 58 R H . 51366 1 62 . 1 . 1 51 51 ARG N N 15 109.091 . . . . . . . . 58 R N . 51366 1 63 . 1 . 1 52 52 LYS H H 1 7.681 . . . . . . . . 59 K H . 51366 1 64 . 1 . 1 52 52 LYS N N 15 120.312 . . . . . . . . 59 K N . 51366 1 65 . 1 . 1 53 53 ALA H H 1 8.370 . . . . . . . . 60 A H . 51366 1 66 . 1 . 1 53 53 ALA N N 15 124.996 . . . . . . . . 60 A N . 51366 1 67 . 1 . 1 54 54 HIS H H 1 8.863 . . . . . . . . 61 H H . 51366 1 68 . 1 . 1 54 54 HIS N N 15 122.668 . . . . . . . . 61 H N . 51366 1 69 . 1 . 1 55 55 HIS H H 1 8.219 . . . . . . . . 62 H H . 51366 1 70 . 1 . 1 55 55 HIS N N 15 121.230 . . . . . . . . 62 H N . 51366 1 71 . 1 . 1 56 56 TYR H H 1 9.582 . . . . . . . . 63 Y H . 51366 1 72 . 1 . 1 56 56 TYR N N 15 121.525 . . . . . . . . 63 Y N . 51366 1 73 . 1 . 1 57 57 THR H H 1 9.200 . . . . . . . . 64 T H . 51366 1 74 . 1 . 1 57 57 THR N N 15 119.615 . . . . . . . . 64 T N . 51366 1 75 . 1 . 1 58 58 ILE H H 1 9.253 . . . . . . . . 65 I H . 51366 1 76 . 1 . 1 58 58 ILE N N 15 129.566 . . . . . . . . 65 I N . 51366 1 77 . 1 . 1 59 59 GLU H H 1 8.354 . . . . . . . . 66 E H . 51366 1 78 . 1 . 1 59 59 GLU N N 15 127.574 . . . . . . . . 66 E N . 51366 1 79 . 1 . 1 61 61 GLU H H 1 8.819 . . . . . . . . 68 E H . 51366 1 80 . 1 . 1 61 61 GLU N N 15 130.110 . . . . . . . . 68 E N . 51366 1 81 . 1 . 1 62 62 LEU H H 1 8.708 . . . . . . . . 69 L H . 51366 1 82 . 1 . 1 62 62 LEU N N 15 123.038 . . . . . . . . 69 L N . 51366 1 83 . 1 . 1 64 64 GLY H H 1 8.114 . . . . . . . . 71 G H . 51366 1 84 . 1 . 1 64 64 GLY N N 15 107.827 . . . . . . . . 71 G N . 51366 1 85 . 1 . 1 65 65 THR H H 1 6.855 . . . . . . . . 72 T H . 51366 1 86 . 1 . 1 65 65 THR N N 15 109.126 . . . . . . . . 72 T N . 51366 1 87 . 1 . 1 66 66 TYR H H 1 9.053 . . . . . . . . 73 Y H . 51366 1 88 . 1 . 1 66 66 TYR N N 15 115.944 . . . . . . . . 73 Y N . 51366 1 89 . 1 . 1 67 67 ALA H H 1 8.673 . . . . . . . . 74 A H . 51366 1 90 . 1 . 1 67 67 ALA N N 15 121.898 . . . . . . . . 74 A N . 51366 1 91 . 1 . 1 68 68 ILE H H 1 9.471 . . . . . . . . 75 I H . 51366 1 92 . 1 . 1 68 68 ILE N N 15 127.042 . . . . . . . . 75 I N . 51366 1 93 . 1 . 1 70 70 GLY H H 1 8.663 . . . . . . . . 77 G H . 51366 1 94 . 1 . 1 70 70 GLY N N 15 114.987 . . . . . . . . 77 G N . 51366 1 95 . 1 . 1 71 71 GLY H H 1 8.786 . . . . . . . . 78 G H . 51366 1 96 . 1 . 1 71 71 GLY N N 15 110.499 . . . . . . . . 78 G N . 51366 1 97 . 1 . 1 73 73 ALA H H 1 7.703 . . . . . . . . 80 A H . 51366 1 98 . 1 . 1 73 73 ALA N N 15 122.851 . . . . . . . . 80 A N . 51366 1 99 . 1 . 1 74 74 HIS H H 1 9.301 . . . . . . . . 81 H H . 51366 1 100 . 1 . 1 74 74 HIS N N 15 120.208 . . . . . . . . 81 H N . 51366 1 101 . 1 . 1 75 75 ALA H H 1 9.563 . . . . . . . . 82 A H . 51366 1 102 . 1 . 1 75 75 ALA N N 15 122.993 . . . . . . . . 82 A N . 51366 1 103 . 1 . 1 76 76 SER H H 1 7.436 . . . . . . . . 83 S H . 51366 1 104 . 1 . 1 76 76 SER N N 15 106.767 . . . . . . . . 83 S N . 51366 1 105 . 1 . 1 79 79 ASP H H 1 7.750 . . . . . . . . 86 D H . 51366 1 106 . 1 . 1 79 79 ASP N N 15 119.440 . . . . . . . . 86 D N . 51366 1 107 . 1 . 1 80 80 LEU H H 1 7.276 . . . . . . . . 87 L H . 51366 1 108 . 1 . 1 80 80 LEU N N 15 124.101 . . . . . . . . 87 L N . 51366 1 109 . 1 . 1 81 81 CYS H H 1 7.803 . . . . . . . . 88 C H . 51366 1 110 . 1 . 1 81 81 CYS N N 15 118.370 . . . . . . . . 88 C N . 51366 1 111 . 1 . 1 83 83 TYR H H 1 8.494 . . . . . . . . 90 Y H . 51366 1 112 . 1 . 1 83 83 TYR N N 15 123.941 . . . . . . . . 90 Y N . 51366 1 113 . 1 . 1 84 84 HIS H H 1 7.823 . . . . . . . . 91 H H . 51366 1 114 . 1 . 1 84 84 HIS N N 15 116.634 . . . . . . . . 91 H N . 51366 1 115 . 1 . 1 85 85 SER H H 1 7.355 . . . . . . . . 92 S H . 51366 1 116 . 1 . 1 85 85 SER N N 15 115.690 . . . . . . . . 92 S N . 51366 1 117 . 1 . 1 89 89 ASP H H 1 8.164 . . . . . . . . 96 D H . 51366 1 118 . 1 . 1 89 89 ASP N N 15 116.604 . . . . . . . . 96 D N . 51366 1 119 . 1 . 1 90 90 GLY H H 1 8.161 . . . . . . . . 97 G H . 51366 1 120 . 1 . 1 90 90 GLY N N 15 104.848 . . . . . . . . 97 G N . 51366 1 121 . 1 . 1 92 92 ILE H H 1 7.040 . . . . . . . . 99 I H . 51366 1 122 . 1 . 1 92 92 ILE N N 15 116.874 . . . . . . . . 99 I N . 51366 1 123 . 1 . 1 94 94 LEU H H 1 7.638 . . . . . . . . 101 L H . 51366 1 124 . 1 . 1 94 94 LEU N N 15 117.160 . . . . . . . . 101 L N . 51366 1 125 . 1 . 1 95 95 LEU H H 1 7.740 . . . . . . . . 102 L H . 51366 1 126 . 1 . 1 95 95 LEU N N 15 123.075 . . . . . . . . 102 L N . 51366 1 127 . 1 . 1 97 97 LYS H H 1 7.541 . . . . . . . . 104 K H . 51366 1 128 . 1 . 1 97 97 LYS N N 15 121.079 . . . . . . . . 104 K N . 51366 1 129 . 1 . 1 99 99 PHE H H 1 9.100 . . . . . . . . 106 F H . 51366 1 130 . 1 . 1 99 99 PHE N N 15 126.186 . . . . . . . . 106 F N . 51366 1 131 . 1 . 1 100 100 ASN H H 1 6.896 . . . . . . . . 107 N H . 51366 1 132 . 1 . 1 100 100 ASN N N 15 120.880 . . . . . . . . 107 N N . 51366 1 133 . 1 . 1 101 101 ARG H H 1 7.900 . . . . . . . . 108 R H . 51366 1 134 . 1 . 1 101 101 ARG N N 15 118.642 . . . . . . . . 108 R N . 51366 1 135 . 1 . 1 105 105 VAL H H 1 7.830 . . . . . . . . 112 V H . 51366 1 136 . 1 . 1 105 105 VAL N N 15 122.913 . . . . . . . . 112 V N . 51366 1 137 . 1 . 1 106 106 GLN H H 1 8.493 . . . . . . . . 113 Q H . 51366 1 138 . 1 . 1 106 106 GLN N N 15 127.812 . . . . . . . . 113 Q N . 51366 1 139 . 1 . 1 161 161 PHE H H 1 7.601 . . . . . . . . 168 F H . 51366 1 140 . 1 . 1 161 161 PHE N N 15 124.083 . . . . . . . . 168 F N . 51366 1 141 . 1 . 1 165 165 ILE H H 1 7.010 . . . . . . . . 172 I H . 51366 1 142 . 1 . 1 165 165 ILE N N 15 117.000 . . . . . . . . 172 I N . 51366 1 143 . 1 . 1 166 166 SER H H 1 8.990 . . . . . . . . 173 S H . 51366 1 144 . 1 . 1 166 166 SER N N 15 119.454 . . . . . . . . 173 S N . 51366 1 145 . 1 . 1 167 167 ARG H H 1 9.182 . . . . . . . . 174 R H . 51366 1 146 . 1 . 1 167 167 ARG N N 15 123.579 . . . . . . . . 174 R N . 51366 1 147 . 1 . 1 168 168 ASP H H 1 8.642 . . . . . . . . 175 D H . 51366 1 148 . 1 . 1 168 168 ASP N N 15 120.305 . . . . . . . . 175 D N . 51366 1 149 . 1 . 1 169 169 GLU H H 1 7.958 . . . . . . . . 176 E H . 51366 1 150 . 1 . 1 169 169 GLU N N 15 120.853 . . . . . . . . 176 E N . 51366 1 151 . 1 . 1 170 170 SER H H 1 8.829 . . . . . . . . 177 S H . 51366 1 152 . 1 . 1 170 170 SER N N 15 119.015 . . . . . . . . 177 S N . 51366 1 153 . 1 . 1 171 171 GLU H H 1 7.676 . . . . . . . . 178 E H . 51366 1 154 . 1 . 1 171 171 GLU N N 15 123.361 . . . . . . . . 178 E N . 51366 1 155 . 1 . 1 172 172 GLN H H 1 7.512 . . . . . . . . 179 Q H . 51366 1 156 . 1 . 1 172 172 GLN N N 15 115.699 . . . . . . . . 179 Q N . 51366 1 157 . 1 . 1 173 173 THR H H 1 7.885 . . . . . . . . 180 T H . 51366 1 158 . 1 . 1 173 173 THR N N 15 114.873 . . . . . . . . 180 T N . 51366 1 159 . 1 . 1 175 175 LEU H H 1 7.252 . . . . . . . . 182 L H . 51366 1 160 . 1 . 1 175 175 LEU N N 15 117.388 . . . . . . . . 182 L N . 51366 1 161 . 1 . 1 176 176 ILE H H 1 6.973 . . . . . . . . 183 I H . 51366 1 162 . 1 . 1 176 176 ILE N N 15 121.118 . . . . . . . . 183 I N . 51366 1 163 . 1 . 1 177 177 GLY H H 1 8.189 . . . . . . . . 184 G H . 51366 1 164 . 1 . 1 177 177 GLY N N 15 112.962 . . . . . . . . 184 G N . 51366 1 165 . 1 . 1 180 180 THR H H 1 7.117 . . . . . . . . 187 T H . 51366 1 166 . 1 . 1 180 180 THR N N 15 119.429 . . . . . . . . 187 T N . 51366 1 167 . 1 . 1 181 181 ASN H H 1 8.663 . . . . . . . . 188 N H . 51366 1 168 . 1 . 1 181 181 ASN N N 15 125.563 . . . . . . . . 188 N N . 51366 1 169 . 1 . 1 182 182 GLY H H 1 9.589 . . . . . . . . 189 G H . 51366 1 170 . 1 . 1 182 182 GLY N N 15 113.497 . . . . . . . . 189 G N . 51366 1 171 . 1 . 1 183 183 LYS H H 1 7.603 . . . . . . . . 190 K H . 51366 1 172 . 1 . 1 183 183 LYS N N 15 124.369 . . . . . . . . 190 K N . 51366 1 173 . 1 . 1 185 185 LEU H H 1 8.821 . . . . . . . . 192 L H . 51366 1 174 . 1 . 1 185 185 LEU N N 15 115.923 . . . . . . . . 192 L N . 51366 1 175 . 1 . 1 186 186 ILE H H 1 9.301 . . . . . . . . 193 I H . 51366 1 176 . 1 . 1 186 186 ILE N N 15 120.208 . . . . . . . . 193 I N . 51366 1 177 . 1 . 1 187 187 ARG H H 1 9.182 . . . . . . . . 194 R H . 51366 1 178 . 1 . 1 187 187 ARG N N 15 123.579 . . . . . . . . 194 R N . 51366 1 179 . 1 . 1 188 188 ALA H H 1 8.432 . . . . . . . . 195 A H . 51366 1 180 . 1 . 1 188 188 ALA N N 15 125.507 . . . . . . . . 195 A N . 51366 1 181 . 1 . 1 189 189 ARG H H 1 7.958 . . . . . . . . 196 R H . 51366 1 182 . 1 . 1 189 189 ARG N N 15 120.853 . . . . . . . . 196 R N . 51366 1 183 . 1 . 1 193 193 GLY H H 1 8.276 . . . . . . . . 200 G H . 51366 1 184 . 1 . 1 193 193 GLY N N 15 112.303 . . . . . . . . 200 G N . 51366 1 185 . 1 . 1 195 195 TYR H H 1 8.998 . . . . . . . . 202 Y H . 51366 1 186 . 1 . 1 195 195 TYR N N 15 122.738 . . . . . . . . 202 Y N . 51366 1 187 . 1 . 1 196 196 ALA H H 1 9.408 . . . . . . . . 203 A H . 51366 1 188 . 1 . 1 196 196 ALA N N 15 121.568 . . . . . . . . 203 A N . 51366 1 189 . 1 . 1 197 197 LEU H H 1 9.520 . . . . . . . . 204 L H . 51366 1 190 . 1 . 1 197 197 LEU N N 15 125.610 . . . . . . . . 204 L N . 51366 1 191 . 1 . 1 198 198 CYS H H 1 9.110 . . . . . . . . 205 C H . 51366 1 192 . 1 . 1 198 198 CYS N N 15 128.413 . . . . . . . . 205 C N . 51366 1 193 . 1 . 1 199 199 LEU H H 1 8.867 . . . . . . . . 206 L H . 51366 1 194 . 1 . 1 199 199 LEU N N 15 124.068 . . . . . . . . 206 L N . 51366 1 195 . 1 . 1 200 200 LEU H H 1 8.610 . . . . . . . . 207 L H . 51366 1 196 . 1 . 1 200 200 LEU N N 15 126.210 . . . . . . . . 207 L N . 51366 1 197 . 1 . 1 201 201 HIS H H 1 9.284 . . . . . . . . 208 H H . 51366 1 198 . 1 . 1 201 201 HIS N N 15 128.618 . . . . . . . . 208 H N . 51366 1 199 . 1 . 1 202 202 GLU H H 1 8.663 . . . . . . . . 209 E H . 51366 1 200 . 1 . 1 202 202 GLU N N 15 125.563 . . . . . . . . 209 E N . 51366 1 201 . 1 . 1 203 203 GLY H H 1 7.971 . . . . . . . . 210 G H . 51366 1 202 . 1 . 1 203 203 GLY N N 15 103.192 . . . . . . . . 210 G N . 51366 1 203 . 1 . 1 205 205 VAL H H 1 8.464 . . . . . . . . 212 V H . 51366 1 204 . 1 . 1 205 205 VAL N N 15 122.886 . . . . . . . . 212 V N . 51366 1 205 . 1 . 1 206 206 LEU H H 1 9.107 . . . . . . . . 213 L H . 51366 1 206 . 1 . 1 206 206 LEU N N 15 129.600 . . . . . . . . 213 L N . 51366 1 207 . 1 . 1 207 207 HIS H H 1 8.270 . . . . . . . . 214 H H . 51366 1 208 . 1 . 1 207 207 HIS N N 15 119.974 . . . . . . . . 214 H N . 51366 1 209 . 1 . 1 211 211 ASP H H 1 8.465 . . . . . . . . 218 D H . 51366 1 210 . 1 . 1 211 211 ASP N N 15 125.740 . . . . . . . . 218 D N . 51366 1 211 . 1 . 1 212 212 ARG H H 1 8.415 . . . . . . . . 219 R H . 51366 1 212 . 1 . 1 212 212 ARG N N 15 122.591 . . . . . . . . 219 R N . 51366 1 213 . 1 . 1 213 213 ASP H H 1 8.744 . . . . . . . . 220 D H . 51366 1 214 . 1 . 1 213 213 ASP N N 15 127.698 . . . . . . . . 220 D N . 51366 1 215 . 1 . 1 215 215 THR H H 1 8.307 . . . . . . . . 222 T H . 51366 1 216 . 1 . 1 215 215 THR N N 15 111.177 . . . . . . . . 222 T N . 51366 1 217 . 1 . 1 216 216 GLY H H 1 8.006 . . . . . . . . 223 G H . 51366 1 218 . 1 . 1 216 216 GLY N N 15 110.358 . . . . . . . . 223 G N . 51366 1 219 . 1 . 1 217 217 LYS H H 1 7.742 . . . . . . . . 224 K H . 51366 1 220 . 1 . 1 217 217 LYS N N 15 121.580 . . . . . . . . 224 K N . 51366 1 221 . 1 . 1 218 218 LEU H H 1 9.246 . . . . . . . . 225 L H . 51366 1 222 . 1 . 1 218 218 LEU N N 15 123.054 . . . . . . . . 225 L N . 51366 1 223 . 1 . 1 219 219 SER H H 1 8.307 . . . . . . . . 226 S H . 51366 1 224 . 1 . 1 219 219 SER N N 15 111.177 . . . . . . . . 226 S N . 51366 1 225 . 1 . 1 223 223 GLY H H 1 9.250 . . . . . . . . 230 G H . 51366 1 226 . 1 . 1 223 223 GLY N N 15 110.659 . . . . . . . . 230 G N . 51366 1 227 . 1 . 1 229 229 LEU H H 1 8.961 . . . . . . . . 236 L H . 51366 1 228 . 1 . 1 229 229 LEU N N 15 120.439 . . . . . . . . 236 L N . 51366 1 229 . 1 . 1 235 235 HIS H H 1 7.484 . . . . . . . . 242 H H . 51366 1 230 . 1 . 1 235 235 HIS N N 15 119.479 . . . . . . . . 242 H N . 51366 1 231 . 1 . 1 236 236 TYR H H 1 7.415 . . . . . . . . 243 Y H . 51366 1 232 . 1 . 1 236 236 TYR N N 15 115.696 . . . . . . . . 243 Y N . 51366 1 233 . 1 . 1 237 237 SER H H 1 7.055 . . . . . . . . 244 S H . 51366 1 234 . 1 . 1 237 237 SER N N 15 112.435 . . . . . . . . 244 S N . 51366 1 235 . 1 . 1 242 242 GLY H H 1 8.079 . . . . . . . . 249 G H . 51366 1 236 . 1 . 1 242 242 GLY N N 15 104.311 . . . . . . . . 249 G N . 51366 1 237 . 1 . 1 248 248 THR H H 1 8.401 . . . . . . . . 255 T H . 51366 1 238 . 1 . 1 248 248 THR N N 15 112.371 . . . . . . . . 255 T N . 51366 1 239 . 1 . 1 249 249 VAL H H 1 8.086 . . . . . . . . 256 V H . 51366 1 240 . 1 . 1 249 249 VAL N N 15 121.644 . . . . . . . . 256 V N . 51366 1 241 . 1 . 1 251 251 CYS H H 1 8.650 . . . . . . . . 258 C H . 51366 1 242 . 1 . 1 251 251 CYS N N 15 124.280 . . . . . . . . 258 C N . 51366 1 243 . 1 . 1 252 252 GLN H H 1 8.432 . . . . . . . . 259 Q H . 51366 1 244 . 1 . 1 252 252 GLN N N 15 127.317 . . . . . . . . 259 Q N . 51366 1 245 . 1 . 1 253 253 LYS H H 1 8.370 . . . . . . . . 260 K H . 51366 1 246 . 1 . 1 253 253 LYS N N 15 124.996 . . . . . . . . 260 K N . 51366 1 247 . 1 . 1 254 254 ILE H H 1 8.205 . . . . . . . . 261 I H . 51366 1 248 . 1 . 1 254 254 ILE N N 15 124.250 . . . . . . . . 261 I N . 51366 1 249 . 1 . 1 255 255 GLY H H 1 8.336 . . . . . . . . 262 G H . 51366 1 250 . 1 . 1 255 255 GLY N N 15 113.913 . . . . . . . . 262 G N . 51366 1 stop_ save_