data_51373 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51373 _Entry.Title ; 15N-1H chemical shifts for the 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 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-18 _Entry.Accession_date 2022-03-18 _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 51373 2 Carol Post . . . 0000-0002-5233-899X 51373 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51373 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 124 51373 '1H chemical shifts' 124 51373 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 . 51373 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)' 51373 BMRB 51365 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with ITP peptide' 51373 BMRB 51366 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with N-IHP peptide' 51373 BMRB 51367 'unphosphorylated murine Syk tandem SH2 domains (Ser 8 to Gln 264) complexed with C-IHP peptide' 51373 BMRB 51368 'murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E)' 51373 BMRB 51369 'murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E) complexed with ITP peptide' 51373 BMRB 51370 ; murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E) complexed with N-IHP peptide ; 51373 BMRB 51371 ; murine Syk tandem SH2 domains phosphorylation mimic construct (tSH2-PM, Ser 8 to Gln 264 with Y130E) complexed with C-IHP peptide ; 51373 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] ; 51373 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 ; 51373 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 ; 51373 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51373 _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. . . . 51373 1 2 'Carol Beth' Post C. B. . . 51373 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 51373 _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. . . . 51373 2 2 Amitava Roy A. . . . 51373 2 3 'Carol Beth' Post C. B. . . 51373 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 51373 _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. . . . 51373 3 2 Hyunju Oh H. . . . 51373 3 3 Robert Burton R. A. . . 51373 3 4 John Burgner J. W. . . 51373 3 5 Robert Geahlen R. L. . . 51373 3 6 'Carol Beth' Post C. B. . . 51373 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51373 _Assembly.ID 1 _Assembly.Name 'murine Syk tandem SH2 domains flexible linker construct in complexed with ITP 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 ; 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. ; _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 'murine Syk tandem SH2 domains flexible linker construct' 1 $entity_1 . . yes native no no . . . 51373 1 2 'ITP peptide' 2 $entity_2 . . no native no no . . . 51373 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51373 _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 RPPGVQPKTGPGGSGGSGGS GSGGSGGSGGSEKMPWFHGN ISRDESEQTVLIGSKTNGKF LIRARDNSGSYALCLLHEGK VLHYRIDRDKTGKLSIPEGK KFDTLWQLVEHYSYKPDGLL RVLTVPCQKIGTQ ; _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 233 _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 . 51373 1 2 9 ALA . 51373 1 3 10 ASN . 51373 1 4 11 HIS . 51373 1 5 12 LEU . 51373 1 6 13 THR . 51373 1 7 14 TYR . 51373 1 8 15 PHE . 51373 1 9 16 PHE . 51373 1 10 17 GLY . 51373 1 11 18 ASN . 51373 1 12 19 ILE . 51373 1 13 20 THR . 51373 1 14 21 ARG . 51373 1 15 22 GLU . 51373 1 16 23 GLU . 51373 1 17 24 ALA . 51373 1 18 25 GLU . 51373 1 19 26 ASP . 51373 1 20 27 TYR . 51373 1 21 28 LEU . 51373 1 22 29 VAL . 51373 1 23 30 GLN . 51373 1 24 31 GLY . 51373 1 25 32 GLY . 51373 1 26 33 MET . 51373 1 27 34 THR . 51373 1 28 35 ASP . 51373 1 29 36 GLY . 51373 1 30 37 LEU . 51373 1 31 38 TYR . 51373 1 32 39 LEU . 51373 1 33 40 LEU . 51373 1 34 41 ARG . 51373 1 35 42 GLN . 51373 1 36 43 SER . 51373 1 37 44 ARG . 51373 1 38 45 ASN . 51373 1 39 46 TYR . 51373 1 40 47 LEU . 51373 1 41 48 GLY . 51373 1 42 49 GLY . 51373 1 43 50 PHE . 51373 1 44 51 ALA . 51373 1 45 52 LEU . 51373 1 46 53 SER . 51373 1 47 54 VAL . 51373 1 48 55 ALA . 51373 1 49 56 HIS . 51373 1 50 57 ASN . 51373 1 51 58 ARG . 51373 1 52 59 LYS . 51373 1 53 60 ALA . 51373 1 54 61 HIS . 51373 1 55 62 HIS . 51373 1 56 63 TYR . 51373 1 57 64 THR . 51373 1 58 65 ILE . 51373 1 59 66 GLU . 51373 1 60 67 ARG . 51373 1 61 68 GLU . 51373 1 62 69 LEU . 51373 1 63 70 ASN . 51373 1 64 71 GLY . 51373 1 65 72 THR . 51373 1 66 73 TYR . 51373 1 67 74 ALA . 51373 1 68 75 ILE . 51373 1 69 76 SER . 51373 1 70 77 GLY . 51373 1 71 78 GLY . 51373 1 72 79 ARG . 51373 1 73 80 ALA . 51373 1 74 81 HIS . 51373 1 75 82 ALA . 51373 1 76 83 SER . 51373 1 77 84 PRO . 51373 1 78 85 ALA . 51373 1 79 86 ASP . 51373 1 80 87 LEU . 51373 1 81 88 CYS . 51373 1 82 89 HIS . 51373 1 83 90 TYR . 51373 1 84 91 HIS . 51373 1 85 92 SER . 51373 1 86 93 GLN . 51373 1 87 94 GLU . 51373 1 88 95 PRO . 51373 1 89 96 ASP . 51373 1 90 97 GLY . 51373 1 91 98 LEU . 51373 1 92 99 ILE . 51373 1 93 100 CYS . 51373 1 94 101 LEU . 51373 1 95 102 LEU . 51373 1 96 103 LYS . 51373 1 97 104 LYS . 51373 1 98 105 PRO . 51373 1 99 106 PHE . 51373 1 100 107 ASN . 51373 1 101 108 ARG . 51373 1 102 109 PRO . 51373 1 103 110 PRO . 51373 1 104 111 GLY . 51373 1 105 112 VAL . 51373 1 106 113 GLN . 51373 1 107 114 PRO . 51373 1 108 115 LYS . 51373 1 109 116 THR . 51373 1 110 117 GLY . 51373 1 111 118 PRO . 51373 1 112 . GLY . 51373 1 113 . GLY . 51373 1 114 . SER . 51373 1 115 . GLY . 51373 1 116 . GLY . 51373 1 117 . SER . 51373 1 118 . GLY . 51373 1 119 . GLY . 51373 1 120 . SER . 51373 1 121 . GLY . 51373 1 122 . SER . 51373 1 123 . GLY . 51373 1 124 . GLY . 51373 1 125 . SER . 51373 1 126 . GLY . 51373 1 127 . GLY . 51373 1 128 . SER . 51373 1 129 . GLY . 51373 1 130 . GLY . 51373 1 131 . SER . 51373 1 132 163 GLU . 51373 1 133 164 LYS . 51373 1 134 165 MET . 51373 1 135 166 PRO . 51373 1 136 167 TRP . 51373 1 137 168 PHE . 51373 1 138 169 HIS . 51373 1 139 170 GLY . 51373 1 140 171 ASN . 51373 1 141 172 ILE . 51373 1 142 173 SER . 51373 1 143 174 ARG . 51373 1 144 175 ASP . 51373 1 145 176 GLU . 51373 1 146 177 SER . 51373 1 147 178 GLU . 51373 1 148 179 GLN . 51373 1 149 180 THR . 51373 1 150 181 VAL . 51373 1 151 182 LEU . 51373 1 152 183 ILE . 51373 1 153 184 GLY . 51373 1 154 185 SER . 51373 1 155 186 LYS . 51373 1 156 187 THR . 51373 1 157 188 ASN . 51373 1 158 189 GLY . 51373 1 159 190 LYS . 51373 1 160 191 PHE . 51373 1 161 192 LEU . 51373 1 162 193 ILE . 51373 1 163 194 ARG . 51373 1 164 195 ALA . 51373 1 165 196 ARG . 51373 1 166 197 ASP . 51373 1 167 198 ASN . 51373 1 168 199 SER . 51373 1 169 200 GLY . 51373 1 170 201 SER . 51373 1 171 202 TYR . 51373 1 172 203 ALA . 51373 1 173 204 LEU . 51373 1 174 205 CYS . 51373 1 175 206 LEU . 51373 1 176 207 LEU . 51373 1 177 208 HIS . 51373 1 178 209 GLU . 51373 1 179 210 GLY . 51373 1 180 211 LYS . 51373 1 181 212 VAL . 51373 1 182 213 LEU . 51373 1 183 214 HIS . 51373 1 184 215 TYR . 51373 1 185 216 ARG . 51373 1 186 217 ILE . 51373 1 187 218 ASP . 51373 1 188 219 ARG . 51373 1 189 220 ASP . 51373 1 190 221 LYS . 51373 1 191 222 THR . 51373 1 192 223 GLY . 51373 1 193 224 LYS . 51373 1 194 225 LEU . 51373 1 195 226 SER . 51373 1 196 227 ILE . 51373 1 197 228 PRO . 51373 1 198 229 GLU . 51373 1 199 230 GLY . 51373 1 200 231 LYS . 51373 1 201 232 LYS . 51373 1 202 233 PHE . 51373 1 203 234 ASP . 51373 1 204 235 THR . 51373 1 205 236 LEU . 51373 1 206 237 TRP . 51373 1 207 238 GLN . 51373 1 208 239 LEU . 51373 1 209 240 VAL . 51373 1 210 241 GLU . 51373 1 211 242 HIS . 51373 1 212 243 TYR . 51373 1 213 244 SER . 51373 1 214 245 TYR . 51373 1 215 246 LYS . 51373 1 216 247 PRO . 51373 1 217 248 ASP . 51373 1 218 249 GLY . 51373 1 219 250 LEU . 51373 1 220 251 LEU . 51373 1 221 252 ARG . 51373 1 222 253 VAL . 51373 1 223 254 LEU . 51373 1 224 255 THR . 51373 1 225 256 VAL . 51373 1 226 257 PRO . 51373 1 227 258 CYS . 51373 1 228 259 GLN . 51373 1 229 260 LYS . 51373 1 230 261 ILE . 51373 1 231 262 GLY . 51373 1 232 263 THR . 51373 1 233 264 GLN . 51373 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 51373 1 . ALA 2 2 51373 1 . ASN 3 3 51373 1 . HIS 4 4 51373 1 . LEU 5 5 51373 1 . THR 6 6 51373 1 . TYR 7 7 51373 1 . PHE 8 8 51373 1 . PHE 9 9 51373 1 . GLY 10 10 51373 1 . ASN 11 11 51373 1 . ILE 12 12 51373 1 . THR 13 13 51373 1 . ARG 14 14 51373 1 . GLU 15 15 51373 1 . GLU 16 16 51373 1 . ALA 17 17 51373 1 . GLU 18 18 51373 1 . ASP 19 19 51373 1 . TYR 20 20 51373 1 . LEU 21 21 51373 1 . VAL 22 22 51373 1 . GLN 23 23 51373 1 . GLY 24 24 51373 1 . GLY 25 25 51373 1 . MET 26 26 51373 1 . THR 27 27 51373 1 . ASP 28 28 51373 1 . GLY 29 29 51373 1 . LEU 30 30 51373 1 . TYR 31 31 51373 1 . LEU 32 32 51373 1 . LEU 33 33 51373 1 . ARG 34 34 51373 1 . GLN 35 35 51373 1 . SER 36 36 51373 1 . ARG 37 37 51373 1 . ASN 38 38 51373 1 . TYR 39 39 51373 1 . LEU 40 40 51373 1 . GLY 41 41 51373 1 . GLY 42 42 51373 1 . PHE 43 43 51373 1 . ALA 44 44 51373 1 . LEU 45 45 51373 1 . SER 46 46 51373 1 . VAL 47 47 51373 1 . ALA 48 48 51373 1 . HIS 49 49 51373 1 . ASN 50 50 51373 1 . ARG 51 51 51373 1 . LYS 52 52 51373 1 . ALA 53 53 51373 1 . HIS 54 54 51373 1 . HIS 55 55 51373 1 . TYR 56 56 51373 1 . THR 57 57 51373 1 . ILE 58 58 51373 1 . GLU 59 59 51373 1 . ARG 60 60 51373 1 . GLU 61 61 51373 1 . LEU 62 62 51373 1 . ASN 63 63 51373 1 . GLY 64 64 51373 1 . THR 65 65 51373 1 . TYR 66 66 51373 1 . ALA 67 67 51373 1 . ILE 68 68 51373 1 . SER 69 69 51373 1 . GLY 70 70 51373 1 . GLY 71 71 51373 1 . ARG 72 72 51373 1 . ALA 73 73 51373 1 . HIS 74 74 51373 1 . ALA 75 75 51373 1 . SER 76 76 51373 1 . PRO 77 77 51373 1 . ALA 78 78 51373 1 . ASP 79 79 51373 1 . LEU 80 80 51373 1 . CYS 81 81 51373 1 . HIS 82 82 51373 1 . TYR 83 83 51373 1 . HIS 84 84 51373 1 . SER 85 85 51373 1 . GLN 86 86 51373 1 . GLU 87 87 51373 1 . PRO 88 88 51373 1 . ASP 89 89 51373 1 . GLY 90 90 51373 1 . LEU 91 91 51373 1 . ILE 92 92 51373 1 . CYS 93 93 51373 1 . LEU 94 94 51373 1 . LEU 95 95 51373 1 . LYS 96 96 51373 1 . LYS 97 97 51373 1 . PRO 98 98 51373 1 . PHE 99 99 51373 1 . ASN 100 100 51373 1 . ARG 101 101 51373 1 . PRO 102 102 51373 1 . PRO 103 103 51373 1 . GLY 104 104 51373 1 . VAL 105 105 51373 1 . GLN 106 106 51373 1 . PRO 107 107 51373 1 . LYS 108 108 51373 1 . THR 109 109 51373 1 . GLY 110 110 51373 1 . PRO 111 111 51373 1 . GLY 112 112 51373 1 . GLY 113 113 51373 1 . SER 114 114 51373 1 . GLY 115 115 51373 1 . GLY 116 116 51373 1 . SER 117 117 51373 1 . GLY 118 118 51373 1 . GLY 119 119 51373 1 . SER 120 120 51373 1 . GLY 121 121 51373 1 . SER 122 122 51373 1 . GLY 123 123 51373 1 . GLY 124 124 51373 1 . SER 125 125 51373 1 . GLY 126 126 51373 1 . GLY 127 127 51373 1 . SER 128 128 51373 1 . GLY 129 129 51373 1 . GLY 130 130 51373 1 . SER 131 131 51373 1 . GLU 132 132 51373 1 . LYS 133 133 51373 1 . MET 134 134 51373 1 . PRO 135 135 51373 1 . TRP 136 136 51373 1 . PHE 137 137 51373 1 . HIS 138 138 51373 1 . GLY 139 139 51373 1 . ASN 140 140 51373 1 . ILE 141 141 51373 1 . SER 142 142 51373 1 . ARG 143 143 51373 1 . ASP 144 144 51373 1 . GLU 145 145 51373 1 . SER 146 146 51373 1 . GLU 147 147 51373 1 . GLN 148 148 51373 1 . THR 149 149 51373 1 . VAL 150 150 51373 1 . LEU 151 151 51373 1 . ILE 152 152 51373 1 . GLY 153 153 51373 1 . SER 154 154 51373 1 . LYS 155 155 51373 1 . THR 156 156 51373 1 . ASN 157 157 51373 1 . GLY 158 158 51373 1 . LYS 159 159 51373 1 . PHE 160 160 51373 1 . LEU 161 161 51373 1 . ILE 162 162 51373 1 . ARG 163 163 51373 1 . ALA 164 164 51373 1 . ARG 165 165 51373 1 . ASP 166 166 51373 1 . ASN 167 167 51373 1 . SER 168 168 51373 1 . GLY 169 169 51373 1 . SER 170 170 51373 1 . TYR 171 171 51373 1 . ALA 172 172 51373 1 . LEU 173 173 51373 1 . CYS 174 174 51373 1 . LEU 175 175 51373 1 . LEU 176 176 51373 1 . HIS 177 177 51373 1 . GLU 178 178 51373 1 . GLY 179 179 51373 1 . LYS 180 180 51373 1 . VAL 181 181 51373 1 . LEU 182 182 51373 1 . HIS 183 183 51373 1 . TYR 184 184 51373 1 . ARG 185 185 51373 1 . ILE 186 186 51373 1 . ASP 187 187 51373 1 . ARG 188 188 51373 1 . ASP 189 189 51373 1 . LYS 190 190 51373 1 . THR 191 191 51373 1 . GLY 192 192 51373 1 . LYS 193 193 51373 1 . LEU 194 194 51373 1 . SER 195 195 51373 1 . ILE 196 196 51373 1 . PRO 197 197 51373 1 . GLU 198 198 51373 1 . GLY 199 199 51373 1 . LYS 200 200 51373 1 . LYS 201 201 51373 1 . PHE 202 202 51373 1 . ASP 203 203 51373 1 . THR 204 204 51373 1 . LEU 205 205 51373 1 . TRP 206 206 51373 1 . GLN 207 207 51373 1 . LEU 208 208 51373 1 . VAL 209 209 51373 1 . GLU 210 210 51373 1 . HIS 211 211 51373 1 . TYR 212 212 51373 1 . SER 213 213 51373 1 . TYR 214 214 51373 1 . LYS 215 215 51373 1 . PRO 216 216 51373 1 . ASP 217 217 51373 1 . GLY 218 218 51373 1 . LEU 219 219 51373 1 . LEU 220 220 51373 1 . ARG 221 221 51373 1 . VAL 222 222 51373 1 . LEU 223 223 51373 1 . THR 224 224 51373 1 . VAL 225 225 51373 1 . PRO 226 226 51373 1 . CYS 227 227 51373 1 . GLN 228 228 51373 1 . LYS 229 229 51373 1 . ILE 230 230 51373 1 . GLY 231 231 51373 1 . THR 232 232 51373 1 . GLN 233 233 51373 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51373 _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 ; XPDXEPIRKGQRDLXSGLNQ RX ; _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 22 _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)EPIRKGQRDL(pY)SGLNQR-NH2. The dp-ITAM peptide (ITP) 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 . 51373 2 2 . PRO . 51373 2 3 . ASP . 51373 2 4 . PTR . 51373 2 5 . GLU . 51373 2 6 . PRO . 51373 2 7 . ILE . 51373 2 8 . ARG . 51373 2 9 . LYS . 51373 2 10 . GLY . 51373 2 11 . GLN . 51373 2 12 . ARG . 51373 2 13 . ASP . 51373 2 14 . LEU . 51373 2 15 . PTR . 51373 2 16 . SER . 51373 2 17 . GLY . 51373 2 18 . LEU . 51373 2 19 . ASN . 51373 2 20 . GLN . 51373 2 21 . ARG . 51373 2 22 . NH2 . 51373 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 51373 2 . PRO 2 2 51373 2 . ASP 3 3 51373 2 . PTR 4 4 51373 2 . GLU 5 5 51373 2 . PRO 6 6 51373 2 . ILE 7 7 51373 2 . ARG 8 8 51373 2 . LYS 9 9 51373 2 . GLY 10 10 51373 2 . GLN 11 11 51373 2 . ARG 12 12 51373 2 . ASP 13 13 51373 2 . LEU 14 14 51373 2 . PTR 15 15 51373 2 . SER 16 16 51373 2 . GLY 17 17 51373 2 . LEU 18 18 51373 2 . ASN 19 19 51373 2 . GLN 20 20 51373 2 . ARG 21 21 51373 2 . NH2 22 22 51373 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 51373 _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 . . . . . . . . . . . . . 51373 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 51373 _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(+) . . . 51373 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 51373 _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 51373 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 51373 ACE CC=O SMILES_CANONICAL CACTVS 3.341 51373 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51373 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 51373 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 51373 ACE O=CC SMILES ACDLabs 10.04 51373 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 51373 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51373 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 . 51373 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 51373 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 51373 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 51373 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 51373 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 51373 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 51373 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 . 51373 ACE 2 . SING C CH3 N N 2 . 51373 ACE 3 . SING C H N N 3 . 51373 ACE 4 . SING CH3 H1 N N 4 . 51373 ACE 5 . SING CH3 H2 N N 5 . 51373 ACE 6 . SING CH3 H3 N N 6 . 51373 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51373 _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 51373 NH2 N SMILES ACDLabs 10.04 51373 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51373 NH2 [NH2] SMILES CACTVS 3.341 51373 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51373 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51373 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51373 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 51373 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 . 51373 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51373 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51373 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 . 51373 NH2 2 . SING N HN2 N N 2 . 51373 NH2 stop_ save_ save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 51373 _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 51373 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 51373 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 51373 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 51373 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 51373 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51373 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51373 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 51373 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 51373 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 . 51373 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 51373 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 51373 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 51373 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 51373 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 51373 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 51373 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 51373 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 51373 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 51373 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 51373 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 51373 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 51373 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 51373 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 51373 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 51373 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 51373 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 51373 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 51373 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 51373 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 51373 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 51373 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 51373 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 51373 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 51373 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 51373 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 51373 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 51373 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 51373 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 . 51373 PTR 2 . SING N H N N 2 . 51373 PTR 3 . SING N HN2 N N 3 . 51373 PTR 4 . SING CA C N N 4 . 51373 PTR 5 . SING CA CB N N 5 . 51373 PTR 6 . SING CA HA N N 6 . 51373 PTR 7 . DOUB C O N N 7 . 51373 PTR 8 . SING C OXT N N 8 . 51373 PTR 9 . SING OXT HXT N N 9 . 51373 PTR 10 . SING CB CG N N 10 . 51373 PTR 11 . SING CB HB2 N N 11 . 51373 PTR 12 . SING CB HB3 N N 12 . 51373 PTR 13 . DOUB CG CD1 Y N 13 . 51373 PTR 14 . SING CG CD2 Y N 14 . 51373 PTR 15 . SING CD1 CE1 Y N 15 . 51373 PTR 16 . SING CD1 HD1 N N 16 . 51373 PTR 17 . DOUB CD2 CE2 Y N 17 . 51373 PTR 18 . SING CD2 HD2 N N 18 . 51373 PTR 19 . DOUB CE1 CZ Y N 19 . 51373 PTR 20 . SING CE1 HE1 N N 20 . 51373 PTR 21 . SING CE2 CZ Y N 21 . 51373 PTR 22 . SING CE2 HE2 N N 22 . 51373 PTR 23 . SING CZ OH N N 23 . 51373 PTR 24 . SING OH P N N 24 . 51373 PTR 25 . DOUB P O1P N N 25 . 51373 PTR 26 . SING P O2P N N 26 . 51373 PTR 27 . SING P O3P N N 27 . 51373 PTR 28 . SING O2P HO2P N N 28 . 51373 PTR 29 . SING O3P HO3P N N 29 . 51373 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51373 _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 'murine Syk tandem SH2 domains flexible linker construct' '[U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 51373 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51373 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51373 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51373 1 5 'ITP peptide' 'natural abundance' . . 2 $entity_2 . . 1.8 . . mM . . . . 51373 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 51373 _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 51373 1 pH 7.5 . pH 51373 1 pressure 1 . atm 51373 1 temperature 298 . K 51373 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51373 _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 . 51373 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51373 _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 . 51373 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51373 _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' . 51373 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 51373 _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 51373 _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 . . . . . . . . . . . . . . . . . 51373 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 51373 _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 . . . . . 51373 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51373 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 51373 _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' . . . 51373 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 . . 51373 1 2 $software_2 . . 51373 1 3 $software_3 . . 51373 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 6.255 . . . . . . . . 14 Y H . 51373 1 2 . 1 . 1 7 7 TYR N N 15 113.718 . . . . . . . . 14 Y N . 51373 1 3 . 1 . 1 8 8 PHE H H 1 6.845 . . . . . . . . 15 F H . 51373 1 4 . 1 . 1 8 8 PHE N N 15 120.566 . . . . . . . . 15 F N . 51373 1 5 . 1 . 1 9 9 PHE H H 1 8.846 . . . . . . . . 16 F H . 51373 1 6 . 1 . 1 9 9 PHE N N 15 124.656 . . . . . . . . 16 F N . 51373 1 7 . 1 . 1 11 11 ASN H H 1 9.137 . . . . . . . . 18 N H . 51373 1 8 . 1 . 1 11 11 ASN N N 15 129.706 . . . . . . . . 18 N N . 51373 1 9 . 1 . 1 15 15 GLU H H 1 8.690 . . . . . . . . 22 E H . 51373 1 10 . 1 . 1 15 15 GLU N N 15 118.900 . . . . . . . . 22 E N . 51373 1 11 . 1 . 1 18 18 GLU H H 1 8.263 . . . . . . . . 25 E H . 51373 1 12 . 1 . 1 18 18 GLU N N 15 116.963 . . . . . . . . 25 E N . 51373 1 13 . 1 . 1 21 21 LEU H H 1 7.495 . . . . . . . . 28 L H . 51373 1 14 . 1 . 1 21 21 LEU N N 15 117.459 . . . . . . . . 28 L N . 51373 1 15 . 1 . 1 22 22 VAL H H 1 7.808 . . . . . . . . 29 V H . 51373 1 16 . 1 . 1 22 22 VAL N N 15 120.940 . . . . . . . . 29 V N . 51373 1 17 . 1 . 1 23 23 GLN H H 1 8.170 . . . . . . . . 30 Q H . 51373 1 18 . 1 . 1 23 23 GLN N N 15 125.165 . . . . . . . . 30 Q N . 51373 1 19 . 1 . 1 24 24 GLY H H 1 7.692 . . . . . . . . 31 G H . 51373 1 20 . 1 . 1 24 24 GLY N N 15 105.052 . . . . . . . . 31 G N . 51373 1 21 . 1 . 1 25 25 GLY H H 1 7.705 . . . . . . . . 32 G H . 51373 1 22 . 1 . 1 25 25 GLY N N 15 108.429 . . . . . . . . 32 G N . 51373 1 23 . 1 . 1 26 26 MET H H 1 8.391 . . . . . . . . 33 M H . 51373 1 24 . 1 . 1 26 26 MET N N 15 119.280 . . . . . . . . 33 M N . 51373 1 25 . 1 . 1 27 27 THR H H 1 6.522 . . . . . . . . 34 T H . 51373 1 26 . 1 . 1 27 27 THR N N 15 109.345 . . . . . . . . 34 T N . 51373 1 27 . 1 . 1 28 28 ASP H H 1 8.475 . . . . . . . . 35 D H . 51373 1 28 . 1 . 1 28 28 ASP N N 15 121.039 . . . . . . . . 35 D N . 51373 1 29 . 1 . 1 29 29 GLY H H 1 9.514 . . . . . . . . 36 G H . 51373 1 30 . 1 . 1 29 29 GLY N N 15 112.767 . . . . . . . . 36 G N . 51373 1 31 . 1 . 1 30 30 LEU H H 1 8.036 . . . . . . . . 37 L H . 51373 1 32 . 1 . 1 30 30 LEU N N 15 128.249 . . . . . . . . 37 L N . 51373 1 33 . 1 . 1 31 31 TYR H H 1 7.971 . . . . . . . . 38 Y H . 51373 1 34 . 1 . 1 31 31 TYR N N 15 121.413 . . . . . . . . 38 Y N . 51373 1 35 . 1 . 1 32 32 LEU H H 1 9.032 . . . . . . . . 39 L H . 51373 1 36 . 1 . 1 32 32 LEU N N 15 114.065 . . . . . . . . 39 L N . 51373 1 37 . 1 . 1 33 33 LEU H H 1 9.178 . . . . . . . . 40 L H . 51373 1 38 . 1 . 1 33 33 LEU N N 15 120.805 . . . . . . . . 40 L N . 51373 1 39 . 1 . 1 34 34 ARG H H 1 9.636 . . . . . . . . 41 R H . 51373 1 40 . 1 . 1 34 34 ARG N N 15 122.177 . . . . . . . . 41 R N . 51373 1 41 . 1 . 1 38 38 ASN H H 1 7.368 . . . . . . . . 45 N H . 51373 1 42 . 1 . 1 38 38 ASN N N 15 123.330 . . . . . . . . 45 N N . 51373 1 43 . 1 . 1 42 42 GLY H H 1 7.893 . . . . . . . . 49 G H . 51373 1 44 . 1 . 1 42 42 GLY N N 15 105.900 . . . . . . . . 49 G N . 51373 1 45 . 1 . 1 43 43 PHE H H 1 9.319 . . . . . . . . 50 F H . 51373 1 46 . 1 . 1 43 43 PHE N N 15 117.387 . . . . . . . . 50 F N . 51373 1 47 . 1 . 1 44 44 ALA H H 1 9.241 . . . . . . . . 51 A H . 51373 1 48 . 1 . 1 44 44 ALA N N 15 123.217 . . . . . . . . 51 A N . 51373 1 49 . 1 . 1 45 45 LEU H H 1 9.383 . . . . . . . . 52 L H . 51373 1 50 . 1 . 1 45 45 LEU N N 15 126.368 . . . . . . . . 52 L N . 51373 1 51 . 1 . 1 46 46 SER H H 1 8.811 . . . . . . . . 53 S H . 51373 1 52 . 1 . 1 46 46 SER N N 15 125.184 . . . . . . . . 53 S N . 51373 1 53 . 1 . 1 47 47 VAL H H 1 9.186 . . . . . . . . 54 V H . 51373 1 54 . 1 . 1 47 47 VAL N N 15 124.003 . . . . . . . . 54 V N . 51373 1 55 . 1 . 1 48 48 ALA H H 1 8.858 . . . . . . . . 55 A H . 51373 1 56 . 1 . 1 48 48 ALA N N 15 130.936 . . . . . . . . 55 A N . 51373 1 57 . 1 . 1 49 49 HIS H H 1 8.953 . . . . . . . . 56 H H . 51373 1 58 . 1 . 1 49 49 HIS N N 15 119.811 . . . . . . . . 56 H N . 51373 1 59 . 1 . 1 50 50 ASN H H 1 8.820 . . . . . . . . 57 N H . 51373 1 60 . 1 . 1 50 50 ASN N N 15 128.706 . . . . . . . . 57 N N . 51373 1 61 . 1 . 1 51 51 ARG H H 1 9.509 . . . . . . . . 58 R H . 51373 1 62 . 1 . 1 51 51 ARG N N 15 109.252 . . . . . . . . 58 R N . 51373 1 63 . 1 . 1 52 52 LYS H H 1 7.638 . . . . . . . . 59 K H . 51373 1 64 . 1 . 1 52 52 LYS N N 15 120.051 . . . . . . . . 59 K N . 51373 1 65 . 1 . 1 53 53 ALA H H 1 8.297 . . . . . . . . 60 A H . 51373 1 66 . 1 . 1 53 53 ALA N N 15 124.037 . . . . . . . . 60 A N . 51373 1 67 . 1 . 1 54 54 HIS H H 1 8.892 . . . . . . . . 61 H H . 51373 1 68 . 1 . 1 54 54 HIS N N 15 123.446 . . . . . . . . 61 H N . 51373 1 69 . 1 . 1 56 56 TYR H H 1 9.636 . . . . . . . . 63 Y H . 51373 1 70 . 1 . 1 56 56 TYR N N 15 122.177 . . . . . . . . 63 Y N . 51373 1 71 . 1 . 1 58 58 ILE H H 1 9.253 . . . . . . . . 65 I H . 51373 1 72 . 1 . 1 58 58 ILE N N 15 129.507 . . . . . . . . 65 I N . 51373 1 73 . 1 . 1 61 61 GLU H H 1 8.782 . . . . . . . . 68 E H . 51373 1 74 . 1 . 1 61 61 GLU N N 15 129.833 . . . . . . . . 68 E N . 51373 1 75 . 1 . 1 62 62 LEU H H 1 8.678 . . . . . . . . 69 L H . 51373 1 76 . 1 . 1 62 62 LEU N N 15 122.981 . . . . . . . . 69 L N . 51373 1 77 . 1 . 1 63 63 ASN H H 1 7.830 . . . . . . . . 70 N H . 51373 1 78 . 1 . 1 63 63 ASN N N 15 114.148 . . . . . . . . 70 N N . 51373 1 79 . 1 . 1 64 64 GLY H H 1 8.111 . . . . . . . . 71 G H . 51373 1 80 . 1 . 1 64 64 GLY N N 15 107.836 . . . . . . . . 71 G N . 51373 1 81 . 1 . 1 65 65 THR H H 1 6.831 . . . . . . . . 72 T H . 51373 1 82 . 1 . 1 65 65 THR N N 15 109.062 . . . . . . . . 72 T N . 51373 1 83 . 1 . 1 66 66 TYR H H 1 9.054 . . . . . . . . 73 Y H . 51373 1 84 . 1 . 1 66 66 TYR N N 15 115.988 . . . . . . . . 73 Y N . 51373 1 85 . 1 . 1 67 67 ALA H H 1 8.650 . . . . . . . . 74 A H . 51373 1 86 . 1 . 1 67 67 ALA N N 15 121.942 . . . . . . . . 74 A N . 51373 1 87 . 1 . 1 68 68 ILE H H 1 9.486 . . . . . . . . 75 I H . 51373 1 88 . 1 . 1 68 68 ILE N N 15 127.052 . . . . . . . . 75 I N . 51373 1 89 . 1 . 1 70 70 GLY H H 1 8.680 . . . . . . . . 77 G H . 51373 1 90 . 1 . 1 70 70 GLY N N 15 115.071 . . . . . . . . 77 G N . 51373 1 91 . 1 . 1 71 71 GLY H H 1 8.812 . . . . . . . . 78 G H . 51373 1 92 . 1 . 1 71 71 GLY N N 15 111.027 . . . . . . . . 78 G N . 51373 1 93 . 1 . 1 73 73 ALA H H 1 7.675 . . . . . . . . 80 A H . 51373 1 94 . 1 . 1 73 73 ALA N N 15 122.708 . . . . . . . . 80 A N . 51373 1 95 . 1 . 1 74 74 HIS H H 1 9.292 . . . . . . . . 81 H H . 51373 1 96 . 1 . 1 74 74 HIS N N 15 120.309 . . . . . . . . 81 H N . 51373 1 97 . 1 . 1 75 75 ALA H H 1 9.566 . . . . . . . . 82 A H . 51373 1 98 . 1 . 1 75 75 ALA N N 15 123.061 . . . . . . . . 82 A N . 51373 1 99 . 1 . 1 76 76 SER H H 1 7.438 . . . . . . . . 83 S H . 51373 1 100 . 1 . 1 76 76 SER N N 15 106.759 . . . . . . . . 83 S N . 51373 1 101 . 1 . 1 78 78 ALA H H 1 7.769 . . . . . . . . 85 A H . 51373 1 102 . 1 . 1 78 78 ALA N N 15 120.601 . . . . . . . . 85 A N . 51373 1 103 . 1 . 1 79 79 ASP H H 1 7.754 . . . . . . . . 86 D H . 51373 1 104 . 1 . 1 79 79 ASP N N 15 119.483 . . . . . . . . 86 D N . 51373 1 105 . 1 . 1 80 80 LEU H H 1 7.284 . . . . . . . . 87 L H . 51373 1 106 . 1 . 1 80 80 LEU N N 15 124.136 . . . . . . . . 87 L N . 51373 1 107 . 1 . 1 81 81 CYS H H 1 7.801 . . . . . . . . 88 C H . 51373 1 108 . 1 . 1 81 81 CYS N N 15 118.409 . . . . . . . . 88 C N . 51373 1 109 . 1 . 1 83 83 TYR H H 1 8.500 . . . . . . . . 90 Y H . 51373 1 110 . 1 . 1 83 83 TYR N N 15 123.934 . . . . . . . . 90 Y N . 51373 1 111 . 1 . 1 84 84 HIS H H 1 7.826 . . . . . . . . 91 H H . 51373 1 112 . 1 . 1 84 84 HIS N N 15 116.652 . . . . . . . . 91 H N . 51373 1 113 . 1 . 1 85 85 SER H H 1 7.348 . . . . . . . . 92 S H . 51373 1 114 . 1 . 1 85 85 SER N N 15 115.627 . . . . . . . . 92 S N . 51373 1 115 . 1 . 1 86 86 GLN H H 1 7.420 . . . . . . . . 93 Q H . 51373 1 116 . 1 . 1 86 86 GLN N N 15 119.483 . . . . . . . . 93 Q N . 51373 1 117 . 1 . 1 89 89 ASP H H 1 8.229 . . . . . . . . 96 D H . 51373 1 118 . 1 . 1 89 89 ASP N N 15 117.066 . . . . . . . . 96 D N . 51373 1 119 . 1 . 1 90 90 GLY H H 1 8.087 . . . . . . . . 97 G H . 51373 1 120 . 1 . 1 90 90 GLY N N 15 104.424 . . . . . . . . 97 G N . 51373 1 121 . 1 . 1 92 92 ILE H H 1 6.897 . . . . . . . . 99 I H . 51373 1 122 . 1 . 1 92 92 ILE N N 15 117.643 . . . . . . . . 99 I N . 51373 1 123 . 1 . 1 93 93 CYS H H 1 6.719 . . . . . . . . 100 C H . 51373 1 124 . 1 . 1 93 93 CYS N N 15 111.715 . . . . . . . . 100 C N . 51373 1 125 . 1 . 1 94 94 LEU H H 1 7.656 . . . . . . . . 101 L H . 51373 1 126 . 1 . 1 94 94 LEU N N 15 117.282 . . . . . . . . 101 L N . 51373 1 127 . 1 . 1 95 95 LEU H H 1 7.753 . . . . . . . . 102 L H . 51373 1 128 . 1 . 1 95 95 LEU N N 15 123.202 . . . . . . . . 102 L N . 51373 1 129 . 1 . 1 97 97 LYS H H 1 7.529 . . . . . . . . 104 K H . 51373 1 130 . 1 . 1 97 97 LYS N N 15 120.919 . . . . . . . . 104 K N . 51373 1 131 . 1 . 1 99 99 PHE H H 1 9.093 . . . . . . . . 106 F H . 51373 1 132 . 1 . 1 99 99 PHE N N 15 126.016 . . . . . . . . 106 F N . 51373 1 133 . 1 . 1 100 100 ASN H H 1 6.905 . . . . . . . . 107 N H . 51373 1 134 . 1 . 1 100 100 ASN N N 15 120.917 . . . . . . . . 107 N N . 51373 1 135 . 1 . 1 101 101 ARG H H 1 7.906 . . . . . . . . 108 R H . 51373 1 136 . 1 . 1 101 101 ARG N N 15 118.673 . . . . . . . . 108 R N . 51373 1 137 . 1 . 1 105 105 VAL H H 1 7.828 . . . . . . . . 112 V H . 51373 1 138 . 1 . 1 105 105 VAL N N 15 122.899 . . . . . . . . 112 V N . 51373 1 139 . 1 . 1 106 106 GLN H H 1 8.487 . . . . . . . . 113 Q H . 51373 1 140 . 1 . 1 106 106 GLN N N 15 127.751 . . . . . . . . 113 Q N . 51373 1 141 . 1 . 1 136 136 TRP H H 1 5.536 . . . . . . . . 167 W H . 51373 1 142 . 1 . 1 136 136 TRP N N 15 108.214 . . . . . . . . 167 W N . 51373 1 143 . 1 . 1 137 137 PHE H H 1 7.611 . . . . . . . . 168 F H . 51373 1 144 . 1 . 1 137 137 PHE N N 15 123.919 . . . . . . . . 168 F N . 51373 1 145 . 1 . 1 138 138 HIS H H 1 8.767 . . . . . . . . 169 H H . 51373 1 146 . 1 . 1 138 138 HIS N N 15 127.678 . . . . . . . . 169 H N . 51373 1 147 . 1 . 1 141 141 ILE H H 1 7.025 . . . . . . . . 172 I H . 51373 1 148 . 1 . 1 141 141 ILE N N 15 117.166 . . . . . . . . 172 I N . 51373 1 149 . 1 . 1 142 142 SER H H 1 8.995 . . . . . . . . 173 S H . 51373 1 150 . 1 . 1 142 142 SER N N 15 119.562 . . . . . . . . 173 S N . 51373 1 151 . 1 . 1 143 143 ARG H H 1 9.170 . . . . . . . . 174 R H . 51373 1 152 . 1 . 1 143 143 ARG N N 15 123.556 . . . . . . . . 174 R N . 51373 1 153 . 1 . 1 144 144 ASP H H 1 8.641 . . . . . . . . 175 D H . 51373 1 154 . 1 . 1 144 144 ASP N N 15 120.335 . . . . . . . . 175 D N . 51373 1 155 . 1 . 1 145 145 GLU H H 1 7.972 . . . . . . . . 176 E H . 51373 1 156 . 1 . 1 145 145 GLU N N 15 120.903 . . . . . . . . 176 E N . 51373 1 157 . 1 . 1 146 146 SER H H 1 8.831 . . . . . . . . 177 S H . 51373 1 158 . 1 . 1 146 146 SER N N 15 118.951 . . . . . . . . 177 S N . 51373 1 159 . 1 . 1 147 147 GLU H H 1 7.636 . . . . . . . . 178 E H . 51373 1 160 . 1 . 1 147 147 GLU N N 15 123.236 . . . . . . . . 178 E N . 51373 1 161 . 1 . 1 148 148 GLN H H 1 7.514 . . . . . . . . 179 Q H . 51373 1 162 . 1 . 1 148 148 GLN N N 15 115.677 . . . . . . . . 179 Q N . 51373 1 163 . 1 . 1 149 149 THR H H 1 7.887 . . . . . . . . 180 T H . 51373 1 164 . 1 . 1 149 149 THR N N 15 114.730 . . . . . . . . 180 T N . 51373 1 165 . 1 . 1 151 151 LEU H H 1 7.233 . . . . . . . . 182 L H . 51373 1 166 . 1 . 1 151 151 LEU N N 15 117.455 . . . . . . . . 182 L N . 51373 1 167 . 1 . 1 152 152 ILE H H 1 6.944 . . . . . . . . 183 I H . 51373 1 168 . 1 . 1 152 152 ILE N N 15 121.086 . . . . . . . . 183 I N . 51373 1 169 . 1 . 1 153 153 GLY H H 1 8.231 . . . . . . . . 184 G H . 51373 1 170 . 1 . 1 153 153 GLY N N 15 113.593 . . . . . . . . 184 G N . 51373 1 171 . 1 . 1 156 156 THR H H 1 7.086 . . . . . . . . 187 T H . 51373 1 172 . 1 . 1 156 156 THR N N 15 119.348 . . . . . . . . 187 T N . 51373 1 173 . 1 . 1 158 158 GLY H H 1 9.627 . . . . . . . . 189 G H . 51373 1 174 . 1 . 1 158 158 GLY N N 15 113.551 . . . . . . . . 189 G N . 51373 1 175 . 1 . 1 159 159 LYS H H 1 7.586 . . . . . . . . 190 K H . 51373 1 176 . 1 . 1 159 159 LYS N N 15 124.544 . . . . . . . . 190 K N . 51373 1 177 . 1 . 1 161 161 LEU H H 1 8.780 . . . . . . . . 192 L H . 51373 1 178 . 1 . 1 161 161 LEU N N 15 115.414 . . . . . . . . 192 L N . 51373 1 179 . 1 . 1 162 162 ILE H H 1 9.268 . . . . . . . . 193 I H . 51373 1 180 . 1 . 1 162 162 ILE N N 15 120.180 . . . . . . . . 193 I N . 51373 1 181 . 1 . 1 164 164 ALA H H 1 8.422 . . . . . . . . 195 A H . 51373 1 182 . 1 . 1 164 164 ALA N N 15 125.534 . . . . . . . . 195 A N . 51373 1 183 . 1 . 1 165 165 ARG H H 1 7.972 . . . . . . . . 196 R H . 51373 1 184 . 1 . 1 165 165 ARG N N 15 120.903 . . . . . . . . 196 R N . 51373 1 185 . 1 . 1 169 169 GLY H H 1 8.295 . . . . . . . . 200 G H . 51373 1 186 . 1 . 1 169 169 GLY N N 15 112.297 . . . . . . . . 200 G N . 51373 1 187 . 1 . 1 172 172 ALA H H 1 9.411 . . . . . . . . 203 A H . 51373 1 188 . 1 . 1 172 172 ALA N N 15 121.494 . . . . . . . . 203 A N . 51373 1 189 . 1 . 1 173 173 LEU H H 1 9.532 . . . . . . . . 204 L H . 51373 1 190 . 1 . 1 173 173 LEU N N 15 125.639 . . . . . . . . 204 L N . 51373 1 191 . 1 . 1 174 174 CYS H H 1 9.072 . . . . . . . . 205 C H . 51373 1 192 . 1 . 1 174 174 CYS N N 15 128.475 . . . . . . . . 205 C N . 51373 1 193 . 1 . 1 175 175 LEU H H 1 8.889 . . . . . . . . 206 L H . 51373 1 194 . 1 . 1 175 175 LEU N N 15 124.232 . . . . . . . . 206 L N . 51373 1 195 . 1 . 1 176 176 LEU H H 1 8.675 . . . . . . . . 207 L H . 51373 1 196 . 1 . 1 176 176 LEU N N 15 126.460 . . . . . . . . 207 L N . 51373 1 197 . 1 . 1 177 177 HIS H H 1 9.291 . . . . . . . . 208 H H . 51373 1 198 . 1 . 1 177 177 HIS N N 15 128.484 . . . . . . . . 208 H N . 51373 1 199 . 1 . 1 179 179 GLY H H 1 8.010 . . . . . . . . 210 G H . 51373 1 200 . 1 . 1 179 179 GLY N N 15 103.260 . . . . . . . . 210 G N . 51373 1 201 . 1 . 1 182 182 LEU H H 1 9.137 . . . . . . . . 213 L H . 51373 1 202 . 1 . 1 182 182 LEU N N 15 129.706 . . . . . . . . 213 L N . 51373 1 203 . 1 . 1 183 183 HIS H H 1 8.281 . . . . . . . . 214 H H . 51373 1 204 . 1 . 1 183 183 HIS N N 15 119.900 . . . . . . . . 214 H N . 51373 1 205 . 1 . 1 186 186 ILE H H 1 7.971 . . . . . . . . 217 I H . 51373 1 206 . 1 . 1 186 186 ILE N N 15 121.413 . . . . . . . . 217 I N . 51373 1 207 . 1 . 1 187 187 ASP H H 1 8.537 . . . . . . . . 218 D H . 51373 1 208 . 1 . 1 187 187 ASP N N 15 125.682 . . . . . . . . 218 D N . 51373 1 209 . 1 . 1 188 188 ARG H H 1 8.448 . . . . . . . . 219 R H . 51373 1 210 . 1 . 1 188 188 ARG N N 15 122.760 . . . . . . . . 219 R N . 51373 1 211 . 1 . 1 189 189 ASP H H 1 8.767 . . . . . . . . 220 D H . 51373 1 212 . 1 . 1 189 189 ASP N N 15 127.678 . . . . . . . . 220 D N . 51373 1 213 . 1 . 1 191 191 THR H H 1 8.337 . . . . . . . . 222 T H . 51373 1 214 . 1 . 1 191 191 THR N N 15 111.226 . . . . . . . . 222 T N . 51373 1 215 . 1 . 1 192 192 GLY H H 1 8.013 . . . . . . . . 223 G H . 51373 1 216 . 1 . 1 192 192 GLY N N 15 110.363 . . . . . . . . 223 G N . 51373 1 217 . 1 . 1 193 193 LYS H H 1 7.753 . . . . . . . . 224 K H . 51373 1 218 . 1 . 1 193 193 LYS N N 15 121.440 . . . . . . . . 224 K N . 51373 1 219 . 1 . 1 194 194 LEU H H 1 9.234 . . . . . . . . 225 L H . 51373 1 220 . 1 . 1 194 194 LEU N N 15 122.850 . . . . . . . . 225 L N . 51373 1 221 . 1 . 1 195 195 SER H H 1 8.337 . . . . . . . . 226 S H . 51373 1 222 . 1 . 1 195 195 SER N N 15 111.226 . . . . . . . . 226 S N . 51373 1 223 . 1 . 1 196 196 ILE H H 1 9.407 . . . . . . . . 227 I H . 51373 1 224 . 1 . 1 196 196 ILE N N 15 120.684 . . . . . . . . 227 I N . 51373 1 225 . 1 . 1 199 199 GLY H H 1 9.250 . . . . . . . . 230 G H . 51373 1 226 . 1 . 1 199 199 GLY N N 15 110.459 . . . . . . . . 230 G N . 51373 1 227 . 1 . 1 208 208 LEU H H 1 6.550 . . . . . . . . 239 L H . 51373 1 228 . 1 . 1 208 208 LEU N N 15 124.381 . . . . . . . . 239 L N . 51373 1 229 . 1 . 1 211 211 HIS H H 1 7.508 . . . . . . . . 242 H H . 51373 1 230 . 1 . 1 211 211 HIS N N 15 119.466 . . . . . . . . 242 H N . 51373 1 231 . 1 . 1 212 212 TYR H H 1 7.496 . . . . . . . . 243 Y H . 51373 1 232 . 1 . 1 212 212 TYR N N 15 115.648 . . . . . . . . 243 Y N . 51373 1 233 . 1 . 1 213 213 SER H H 1 7.112 . . . . . . . . 244 S H . 51373 1 234 . 1 . 1 213 213 SER N N 15 113.018 . . . . . . . . 244 S N . 51373 1 235 . 1 . 1 218 218 GLY H H 1 8.087 . . . . . . . . 249 G H . 51373 1 236 . 1 . 1 218 218 GLY N N 15 104.424 . . . . . . . . 249 G N . 51373 1 237 . 1 . 1 224 224 THR H H 1 8.415 . . . . . . . . 255 T H . 51373 1 238 . 1 . 1 224 224 THR N N 15 112.007 . . . . . . . . 255 T N . 51373 1 239 . 1 . 1 227 227 CYS H H 1 8.612 . . . . . . . . 258 C H . 51373 1 240 . 1 . 1 227 227 CYS N N 15 124.113 . . . . . . . . 258 C N . 51373 1 241 . 1 . 1 229 229 LYS H H 1 8.297 . . . . . . . . 260 K H . 51373 1 242 . 1 . 1 229 229 LYS N N 15 125.113 . . . . . . . . 260 K N . 51373 1 243 . 1 . 1 230 230 ILE H H 1 8.238 . . . . . . . . 261 I H . 51373 1 244 . 1 . 1 230 230 ILE N N 15 125.237 . . . . . . . . 261 I N . 51373 1 245 . 1 . 1 231 231 GLY H H 1 8.346 . . . . . . . . 262 G H . 51373 1 246 . 1 . 1 231 231 GLY N N 15 114.131 . . . . . . . . 262 G N . 51373 1 247 . 1 . 1 232 232 THR H H 1 7.830 . . . . . . . . 263 T H . 51373 1 248 . 1 . 1 232 232 THR N N 15 114.148 . . . . . . . . 263 T N . 51373 1 stop_ save_