data_50868 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50868 _Entry.Title ; SOCS2-SH2_GHRpY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-01 _Entry.Accession_date 2021-04-01 _Entry.Last_release_date 2021-04-01 _Entry.Original_release_date 2021-04-01 _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 Cyrus Tan . . . . 50868 2 Jeffrey Babon . . . . 50868 3 Edmond Linossi . . . . 50868 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50868 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 50868 '15N chemical shifts' 88 50868 '1H chemical shifts' 89 50868 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-12-30 2021-04-01 update BMRB 'update entry citation' 50868 1 . . 2021-09-28 2021-04-01 original author 'original release' 50868 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50869 'SOCS2-SH2 GHRpY F3' 50868 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50868 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34857742 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification of a novel exosite on the SOCS2-SH2 domain that enhances its binding to phosphorylated ligands ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7032 _Citation.Page_last 7032 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Edmond Linossi . . . . 50868 1 2 Kunlun Li . . . . 50868 1 3 Gianluca Veggiani . . . . 50868 1 4 Cyrus Tan . . . . 50868 1 5 Farhad Dehkhoda . . . . 50868 1 6 Colin Hockings . . . . 50868 1 7 Dale Calleja . . . . 50868 1 8 Narelle Keating . . . . 50868 1 9 Rebecca Feltham . . . . 50868 1 10 Andrew Brooks . . . . 50868 1 11 Shawn Li . . . . 50868 1 12 Sachdev Sidhu . . . . 50868 1 13 Jeffrey Babon . . . . 50868 1 14 Nadia Kershaw . . . . 50868 1 15 Sandra Nicholson . . . . 50868 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50868 _Assembly.ID 1 _Assembly.Name SOSC2-SH2-GHRpY _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 SOCS2-SH2 1 $entity_1 . . yes native no no . . . 50868 1 2 GHRpY 2 $entity_2 . . no native no no . . . 50868 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50868 _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 ; QAARLAKALRELGQTGWYWG SMTVNEAKEKLKEAPEGTFL IRDSSHSDYLLTISVKTSAG PTNLRIEYQDGKFRLDSIIC VKSKLKQFDSVVHLIDYYVQ MCKDKRTGPEAPRNGTVHLY LTKPLYTS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 32,Q 33,A ...... 157,Y 158,T 159,S ; _Entity.Polymer_author_seq_details 'SH2 domain of human SOCS2. No SOCS-box.' _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 128 _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 32 GLN . 50868 1 2 33 ALA . 50868 1 3 34 ALA . 50868 1 4 35 ARG . 50868 1 5 36 LEU . 50868 1 6 37 ALA . 50868 1 7 38 LYS . 50868 1 8 39 ALA . 50868 1 9 40 LEU . 50868 1 10 41 ARG . 50868 1 11 42 GLU . 50868 1 12 43 LEU . 50868 1 13 44 GLY . 50868 1 14 45 GLN . 50868 1 15 46 THR . 50868 1 16 47 GLY . 50868 1 17 48 TRP . 50868 1 18 49 TYR . 50868 1 19 50 TRP . 50868 1 20 51 GLY . 50868 1 21 52 SER . 50868 1 22 53 MET . 50868 1 23 54 THR . 50868 1 24 55 VAL . 50868 1 25 56 ASN . 50868 1 26 57 GLU . 50868 1 27 58 ALA . 50868 1 28 59 LYS . 50868 1 29 60 GLU . 50868 1 30 61 LYS . 50868 1 31 62 LEU . 50868 1 32 63 LYS . 50868 1 33 64 GLU . 50868 1 34 65 ALA . 50868 1 35 66 PRO . 50868 1 36 67 GLU . 50868 1 37 68 GLY . 50868 1 38 69 THR . 50868 1 39 70 PHE . 50868 1 40 71 LEU . 50868 1 41 72 ILE . 50868 1 42 73 ARG . 50868 1 43 74 ASP . 50868 1 44 75 SER . 50868 1 45 76 SER . 50868 1 46 77 HIS . 50868 1 47 78 SER . 50868 1 48 79 ASP . 50868 1 49 80 TYR . 50868 1 50 81 LEU . 50868 1 51 82 LEU . 50868 1 52 83 THR . 50868 1 53 84 ILE . 50868 1 54 85 SER . 50868 1 55 86 VAL . 50868 1 56 87 LYS . 50868 1 57 88 THR . 50868 1 58 89 SER . 50868 1 59 90 ALA . 50868 1 60 91 GLY . 50868 1 61 92 PRO . 50868 1 62 93 THR . 50868 1 63 94 ASN . 50868 1 64 95 LEU . 50868 1 65 96 ARG . 50868 1 66 97 ILE . 50868 1 67 98 GLU . 50868 1 68 99 TYR . 50868 1 69 100 GLN . 50868 1 70 101 ASP . 50868 1 71 102 GLY . 50868 1 72 103 LYS . 50868 1 73 104 PHE . 50868 1 74 105 ARG . 50868 1 75 106 LEU . 50868 1 76 107 ASP . 50868 1 77 108 SER . 50868 1 78 109 ILE . 50868 1 79 110 ILE . 50868 1 80 111 CYS . 50868 1 81 112 VAL . 50868 1 82 113 LYS . 50868 1 83 114 SER . 50868 1 84 115 LYS . 50868 1 85 116 LEU . 50868 1 86 117 LYS . 50868 1 87 118 GLN . 50868 1 88 119 PHE . 50868 1 89 120 ASP . 50868 1 90 121 SER . 50868 1 91 122 VAL . 50868 1 92 123 VAL . 50868 1 93 124 HIS . 50868 1 94 125 LEU . 50868 1 95 126 ILE . 50868 1 96 127 ASP . 50868 1 97 128 TYR . 50868 1 98 129 TYR . 50868 1 99 130 VAL . 50868 1 100 131 GLN . 50868 1 101 132 MET . 50868 1 102 133 CYS . 50868 1 103 134 LYS . 50868 1 104 135 ASP . 50868 1 105 136 LYS . 50868 1 106 137 ARG . 50868 1 107 138 THR . 50868 1 108 139 GLY . 50868 1 109 140 PRO . 50868 1 110 141 GLU . 50868 1 111 142 ALA . 50868 1 112 143 PRO . 50868 1 113 144 ARG . 50868 1 114 145 ASN . 50868 1 115 146 GLY . 50868 1 116 147 THR . 50868 1 117 148 VAL . 50868 1 118 149 HIS . 50868 1 119 150 LEU . 50868 1 120 151 TYR . 50868 1 121 152 LEU . 50868 1 122 153 THR . 50868 1 123 154 LYS . 50868 1 124 155 PRO . 50868 1 125 156 LEU . 50868 1 126 157 TYR . 50868 1 127 158 THR . 50868 1 128 159 SER . 50868 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 . GLN 1 1 50868 1 . ALA 2 2 50868 1 . ALA 3 3 50868 1 . ARG 4 4 50868 1 . LEU 5 5 50868 1 . ALA 6 6 50868 1 . LYS 7 7 50868 1 . ALA 8 8 50868 1 . LEU 9 9 50868 1 . ARG 10 10 50868 1 . GLU 11 11 50868 1 . LEU 12 12 50868 1 . GLY 13 13 50868 1 . GLN 14 14 50868 1 . THR 15 15 50868 1 . GLY 16 16 50868 1 . TRP 17 17 50868 1 . TYR 18 18 50868 1 . TRP 19 19 50868 1 . GLY 20 20 50868 1 . SER 21 21 50868 1 . MET 22 22 50868 1 . THR 23 23 50868 1 . VAL 24 24 50868 1 . ASN 25 25 50868 1 . GLU 26 26 50868 1 . ALA 27 27 50868 1 . LYS 28 28 50868 1 . GLU 29 29 50868 1 . LYS 30 30 50868 1 . LEU 31 31 50868 1 . LYS 32 32 50868 1 . GLU 33 33 50868 1 . ALA 34 34 50868 1 . PRO 35 35 50868 1 . GLU 36 36 50868 1 . GLY 37 37 50868 1 . THR 38 38 50868 1 . PHE 39 39 50868 1 . LEU 40 40 50868 1 . ILE 41 41 50868 1 . ARG 42 42 50868 1 . ASP 43 43 50868 1 . SER 44 44 50868 1 . SER 45 45 50868 1 . HIS 46 46 50868 1 . SER 47 47 50868 1 . ASP 48 48 50868 1 . TYR 49 49 50868 1 . LEU 50 50 50868 1 . LEU 51 51 50868 1 . THR 52 52 50868 1 . ILE 53 53 50868 1 . SER 54 54 50868 1 . VAL 55 55 50868 1 . LYS 56 56 50868 1 . THR 57 57 50868 1 . SER 58 58 50868 1 . ALA 59 59 50868 1 . GLY 60 60 50868 1 . PRO 61 61 50868 1 . THR 62 62 50868 1 . ASN 63 63 50868 1 . LEU 64 64 50868 1 . ARG 65 65 50868 1 . ILE 66 66 50868 1 . GLU 67 67 50868 1 . TYR 68 68 50868 1 . GLN 69 69 50868 1 . ASP 70 70 50868 1 . GLY 71 71 50868 1 . LYS 72 72 50868 1 . PHE 73 73 50868 1 . ARG 74 74 50868 1 . LEU 75 75 50868 1 . ASP 76 76 50868 1 . SER 77 77 50868 1 . ILE 78 78 50868 1 . ILE 79 79 50868 1 . CYS 80 80 50868 1 . VAL 81 81 50868 1 . LYS 82 82 50868 1 . SER 83 83 50868 1 . LYS 84 84 50868 1 . LEU 85 85 50868 1 . LYS 86 86 50868 1 . GLN 87 87 50868 1 . PHE 88 88 50868 1 . ASP 89 89 50868 1 . SER 90 90 50868 1 . VAL 91 91 50868 1 . VAL 92 92 50868 1 . HIS 93 93 50868 1 . LEU 94 94 50868 1 . ILE 95 95 50868 1 . ASP 96 96 50868 1 . TYR 97 97 50868 1 . TYR 98 98 50868 1 . VAL 99 99 50868 1 . GLN 100 100 50868 1 . MET 101 101 50868 1 . CYS 102 102 50868 1 . LYS 103 103 50868 1 . ASP 104 104 50868 1 . LYS 105 105 50868 1 . ARG 106 106 50868 1 . THR 107 107 50868 1 . GLY 108 108 50868 1 . PRO 109 109 50868 1 . GLU 110 110 50868 1 . ALA 111 111 50868 1 . PRO 112 112 50868 1 . ARG 113 113 50868 1 . ASN 114 114 50868 1 . GLY 115 115 50868 1 . THR 116 116 50868 1 . VAL 117 117 50868 1 . HIS 118 118 50868 1 . LEU 119 119 50868 1 . TYR 120 120 50868 1 . LEU 121 121 50868 1 . THR 122 122 50868 1 . LYS 123 123 50868 1 . PRO 124 124 50868 1 . LEU 125 125 50868 1 . TYR 126 126 50868 1 . THR 127 127 50868 1 . SER 128 128 50868 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50868 _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 ; PVPDXTSIHIVLM ; _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 'Phosphorylated Tyrosine' _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 . PRO . 50868 2 2 . VAL . 50868 2 3 . PRO . 50868 2 4 . ASP . 50868 2 5 . PTR . 50868 2 6 . THR . 50868 2 7 . SER . 50868 2 8 . ILE . 50868 2 9 . HIS . 50868 2 10 . ILE . 50868 2 11 . VAL . 50868 2 12 . LEU . 50868 2 13 . MET . 50868 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 . PRO 1 1 50868 2 . VAL 2 2 50868 2 . PRO 3 3 50868 2 . ASP 4 4 50868 2 . PTR 5 5 50868 2 . THR 6 6 50868 2 . SER 7 7 50868 2 . ILE 8 8 50868 2 . HIS 9 9 50868 2 . ILE 10 10 50868 2 . VAL 11 11 50868 2 . LEU 12 12 50868 2 . MET 13 13 50868 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 50868 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50868 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 50868 _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 . . pGEX-4T . . . 50868 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 50868 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 50868 _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 50868 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 50868 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 50868 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 50868 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 50868 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50868 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50868 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 50868 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 50868 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 . 50868 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 50868 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 50868 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 50868 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 50868 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 50868 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 50868 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 50868 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 50868 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 50868 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 50868 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 50868 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 50868 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 50868 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 50868 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 50868 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 50868 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 50868 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 50868 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 50868 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 50868 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 50868 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 50868 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 50868 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 50868 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 50868 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 50868 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 50868 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 50868 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 . 50868 PTR 2 . SING N H N N 2 . 50868 PTR 3 . SING N HN2 N N 3 . 50868 PTR 4 . SING CA C N N 4 . 50868 PTR 5 . SING CA CB N N 5 . 50868 PTR 6 . SING CA HA N N 6 . 50868 PTR 7 . DOUB C O N N 7 . 50868 PTR 8 . SING C OXT N N 8 . 50868 PTR 9 . SING OXT HXT N N 9 . 50868 PTR 10 . SING CB CG N N 10 . 50868 PTR 11 . SING CB HB2 N N 11 . 50868 PTR 12 . SING CB HB3 N N 12 . 50868 PTR 13 . DOUB CG CD1 Y N 13 . 50868 PTR 14 . SING CG CD2 Y N 14 . 50868 PTR 15 . SING CD1 CE1 Y N 15 . 50868 PTR 16 . SING CD1 HD1 N N 16 . 50868 PTR 17 . DOUB CD2 CE2 Y N 17 . 50868 PTR 18 . SING CD2 HD2 N N 18 . 50868 PTR 19 . DOUB CE1 CZ Y N 19 . 50868 PTR 20 . SING CE1 HE1 N N 20 . 50868 PTR 21 . SING CE2 CZ Y N 21 . 50868 PTR 22 . SING CE2 HE2 N N 22 . 50868 PTR 23 . SING CZ OH N N 23 . 50868 PTR 24 . SING OH P N N 24 . 50868 PTR 25 . DOUB P O1P N N 25 . 50868 PTR 26 . SING P O2P N N 26 . 50868 PTR 27 . SING P O3P N N 27 . 50868 PTR 28 . SING O2P HO2P N N 28 . 50868 PTR 29 . SING O3P HO3P N N 29 . 50868 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50868 _Sample.ID 1 _Sample.Name SOCS2-SH2-GHRpY _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 SOCS2-SH2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 70 . . uM . . . . 50868 1 2 'Phosphorylated Growth Hormone Receptor Peptide' 'natural abundance' . . 2 $entity_2 . . 140 . . uM . . . . 50868 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50868 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50868 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50868 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 50868 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR Buffer' _Sample_condition_list.Details '20 mM HEPES, 50 mM NaCl, 2 mM TCEP' 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' 50 . mM 50868 1 pH 6.8 . pH 50868 1 pressure 1 . atm 50868 1 temperature 298 . K 50868 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50868 _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 processing . 50868 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50868 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50868 2 'data analysis' . 50868 2 'peak picking' . 50868 2 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 50868 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50868 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50868 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50868 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50868 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 50868 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemshiftref _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50868 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50868 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50868 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 50868 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SOCS2SH2GHRpY-CS _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' . . . 50868 1 2 '3D HNCA' . . . 50868 1 3 '3D 1H-15N NOESY' . . . 50868 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 2 $software_2 . . 50868 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 3 3 ALA H H 1 8.197 0.01 . 1 . . . . . 34 ALA H . 50868 1 2 . 1 . 1 3 3 ALA CA C 13 56.79 0.2 . 1 . . . . . 34 ALA CA . 50868 1 3 . 1 . 1 3 3 ALA N N 15 124.292 0.1 . 1 . . . . . 34 ALA N . 50868 1 4 . 1 . 1 5 5 LEU H H 1 7.54 0.01 . 1 . . . . . 36 LEU H . 50868 1 5 . 1 . 1 5 5 LEU CA C 13 54.777 0.2 . 1 . . . . . 36 LEU CA . 50868 1 6 . 1 . 1 5 5 LEU N N 15 121.696 0.1 . 1 . . . . . 36 LEU N . 50868 1 7 . 1 . 1 6 6 ALA H H 1 8.013 0.01 . 1 . . . . . 37 ALA H . 50868 1 8 . 1 . 1 6 6 ALA CA C 13 52.676 0.2 . 1 . . . . . 37 ALA CA . 50868 1 9 . 1 . 1 6 6 ALA N N 15 120.424 0.1 . 1 . . . . . 37 ALA N . 50868 1 10 . 1 . 1 7 7 LYS H H 1 7.967 0.01 . 1 . . . . . 38 LYS H . 50868 1 11 . 1 . 1 7 7 LYS CA C 13 57.059 0.2 . 1 . . . . . 38 LYS CA . 50868 1 12 . 1 . 1 7 7 LYS N N 15 118.554 0.1 . 1 . . . . . 38 LYS N . 50868 1 13 . 1 . 1 8 8 ALA H H 1 7.999 0.01 . 1 . . . . . 39 ALA H . 50868 1 14 . 1 . 1 8 8 ALA CA C 13 52.023 0.2 . 1 . . . . . 39 ALA CA . 50868 1 15 . 1 . 1 8 8 ALA N N 15 122.024 0.1 . 1 . . . . . 39 ALA N . 50868 1 16 . 1 . 1 9 9 LEU H H 1 8.566 0.01 . 1 . . . . . 40 LEU H . 50868 1 17 . 1 . 1 9 9 LEU CA C 13 54.637 0.2 . 1 . . . . . 40 LEU CA . 50868 1 18 . 1 . 1 9 9 LEU N N 15 119.472 0.1 . 1 . . . . . 40 LEU N . 50868 1 19 . 1 . 1 10 10 ARG H H 1 8.206 0.01 . 1 . . . . . 41 ARG H . 50868 1 20 . 1 . 1 10 10 ARG CA C 13 56.79 0.2 . 1 . . . . . 41 ARG CA . 50868 1 21 . 1 . 1 10 10 ARG N N 15 124.117 0.1 . 1 . . . . . 41 ARG N . 50868 1 22 . 1 . 1 11 11 GLU H H 1 7.98 0.01 . 1 . . . . . 42 GLU H . 50868 1 23 . 1 . 1 11 11 GLU CA C 13 56.213 0.2 . 1 . . . . . 42 GLU CA . 50868 1 24 . 1 . 1 11 11 GLU N N 15 119.619 0.1 . 1 . . . . . 42 GLU N . 50868 1 25 . 1 . 1 12 12 LEU H H 1 7.641 0.01 . 1 . . . . . 43 LEU H . 50868 1 26 . 1 . 1 12 12 LEU CA C 13 54.4 0.2 . 1 . . . . . 43 LEU CA . 50868 1 27 . 1 . 1 12 12 LEU N N 15 119.293 0.1 . 1 . . . . . 43 LEU N . 50868 1 28 . 1 . 1 13 13 GLY H H 1 8.315 0.01 . 1 . . . . . 44 GLY H . 50868 1 29 . 1 . 1 13 13 GLY CA C 13 44.488 0.2 . 1 . . . . . 44 GLY CA . 50868 1 30 . 1 . 1 13 13 GLY N N 15 108.173 0.1 . 1 . . . . . 44 GLY N . 50868 1 31 . 1 . 1 14 14 GLN H H 1 7.252 0.01 . 1 . . . . . 45 GLN H . 50868 1 32 . 1 . 1 14 14 GLN CA C 13 53.753 0.2 . 1 . . . . . 45 GLN CA . 50868 1 33 . 1 . 1 14 14 GLN N N 15 117.055 0.1 . 1 . . . . . 45 GLN N . 50868 1 34 . 1 . 1 15 15 THR H H 1 7.186 0.01 . 1 . . . . . 46 THR H . 50868 1 35 . 1 . 1 15 15 THR CA C 13 61.27 0.2 . 1 . . . . . 46 THR CA . 50868 1 36 . 1 . 1 15 15 THR N N 15 108.598 0.1 . 1 . . . . . 46 THR N . 50868 1 37 . 1 . 1 16 16 GLY H H 1 7.218 0.01 . 1 . . . . . 47 GLY H . 50868 1 38 . 1 . 1 16 16 GLY CA C 13 43.257 0.2 . 1 . . . . . 47 GLY CA . 50868 1 39 . 1 . 1 16 16 GLY N N 15 107.131 0.1 . 1 . . . . . 47 GLY N . 50868 1 40 . 1 . 1 17 17 TRP H H 1 8.073 0.01 . 1 . . . . . 48 TRP H . 50868 1 41 . 1 . 1 17 17 TRP CA C 13 51.869 0.2 . 1 . . . . . 48 TRP CA . 50868 1 42 . 1 . 1 17 17 TRP N N 15 116.211 0.1 . 1 . . . . . 48 TRP N . 50868 1 43 . 1 . 1 18 18 TYR H H 1 7.824 0.01 . 1 . . . . . 49 TYR H . 50868 1 44 . 1 . 1 18 18 TYR CA C 13 52.061 0.2 . 1 . . . . . 49 TYR CA . 50868 1 45 . 1 . 1 18 18 TYR N N 15 117.296 0.1 . 1 . . . . . 49 TYR N . 50868 1 46 . 1 . 1 19 19 TRP H H 1 9.329 0.01 . 1 . . . . . 50 TRP H . 50868 1 47 . 1 . 1 19 19 TRP CA C 13 55.214 0.2 . 1 . . . . . 50 TRP CA . 50868 1 48 . 1 . 1 19 19 TRP N N 15 128.79 0.1 . 1 . . . . . 50 TRP N . 50868 1 49 . 1 . 1 21 21 SER H H 1 8.487 0.01 . 1 . . . . . 52 SER H . 50868 1 50 . 1 . 1 21 21 SER CA C 13 55.778 0.2 . 1 . . . . . 52 SER CA . 50868 1 51 . 1 . 1 21 21 SER N N 15 121.367 0.1 . 1 . . . . . 52 SER N . 50868 1 52 . 1 . 1 22 22 MET H H 1 7.57 0.01 . 1 . . . . . 53 MET H . 50868 1 53 . 1 . 1 22 22 MET CA C 13 53.148 0.2 . 1 . . . . . 53 MET CA . 50868 1 54 . 1 . 1 22 22 MET N N 15 127.347 0.1 . 1 . . . . . 53 MET N . 50868 1 55 . 1 . 1 23 23 THR H H 1 8.721 0.01 . 1 . . . . . 54 THR H . 50868 1 56 . 1 . 1 23 23 THR CA C 13 58.366 0.2 . 1 . . . . . 54 THR CA . 50868 1 57 . 1 . 1 23 23 THR N N 15 118.036 0.1 . 1 . . . . . 54 THR N . 50868 1 58 . 1 . 1 24 24 VAL H H 1 8.829 0.01 . 1 . . . . . 55 VAL H . 50868 1 59 . 1 . 1 24 24 VAL CA C 13 63.057 0.2 . 1 . . . . . 55 VAL CA . 50868 1 60 . 1 . 1 24 24 VAL N N 15 120.083 0.1 . 1 . . . . . 55 VAL N . 50868 1 61 . 1 . 1 25 25 ASN H H 1 8.023 0.01 . 1 . . . . . 56 ASN H . 50868 1 62 . 1 . 1 25 25 ASN CA C 13 53.47 0.2 . 1 . . . . . 56 ASN CA . 50868 1 63 . 1 . 1 25 25 ASN N N 15 118.061 0.1 . 1 . . . . . 56 ASN N . 50868 1 64 . 1 . 1 26 26 GLU H H 1 7.655 0.01 . 1 . . . . . 57 GLU H . 50868 1 65 . 1 . 1 26 26 GLU CA C 13 56.175 0.2 . 1 . . . . . 57 GLU CA . 50868 1 66 . 1 . 1 26 26 GLU N N 15 121.433 0.1 . 1 . . . . . 57 GLU N . 50868 1 67 . 1 . 1 27 27 ALA H H 1 8.165 0.01 . 1 . . . . . 58 ALA H . 50868 1 68 . 1 . 1 27 27 ALA CA C 13 52.83 0.2 . 1 . . . . . 58 ALA CA . 50868 1 69 . 1 . 1 27 27 ALA N N 15 123.312 0.1 . 1 . . . . . 58 ALA N . 50868 1 70 . 1 . 1 28 28 LYS H H 1 7.732 0.01 . 1 . . . . . 59 LYS H . 50868 1 71 . 1 . 1 28 28 LYS CA C 13 57.328 0.2 . 1 . . . . . 59 LYS CA . 50868 1 72 . 1 . 1 28 28 LYS N N 15 116.982 0.1 . 1 . . . . . 59 LYS N . 50868 1 73 . 1 . 1 29 29 GLU H H 1 7.323 0.01 . 1 . . . . . 60 GLU H . 50868 1 74 . 1 . 1 29 29 GLU CA C 13 56.038 0.2 . 1 . . . . . 60 GLU CA . 50868 1 75 . 1 . 1 29 29 GLU N N 15 116.848 0.1 . 1 . . . . . 60 GLU N . 50868 1 76 . 1 . 1 30 30 LYS H H 1 7.655 0.01 . 1 . . . . . 61 LYS H . 50868 1 77 . 1 . 1 30 30 LYS CA C 13 54.599 0.2 . 1 . . . . . 61 LYS CA . 50868 1 78 . 1 . 1 30 30 LYS N N 15 117.817 0.1 . 1 . . . . . 61 LYS N . 50868 1 79 . 1 . 1 31 31 LEU H H 1 7.448 0.01 . 1 . . . . . 62 LEU H . 50868 1 80 . 1 . 1 31 31 LEU CA C 13 51.485 0.2 . 1 . . . . . 62 LEU CA . 50868 1 81 . 1 . 1 31 31 LEU N N 15 114.544 0.1 . 1 . . . . . 62 LEU N . 50868 1 82 . 1 . 1 32 32 LYS H H 1 7.502 0.01 . 1 . . . . . 63 LYS H . 50868 1 83 . 1 . 1 32 32 LYS CA C 13 58.597 0.2 . 1 . . . . . 63 LYS CA . 50868 1 84 . 1 . 1 32 32 LYS N N 15 121.951 0.1 . 1 . . . . . 63 LYS N . 50868 1 85 . 1 . 1 33 33 GLU H H 1 8.61 0.01 . 1 . . . . . 64 GLU H . 50868 1 86 . 1 . 1 33 33 GLU CA C 13 51.978 0.2 . 1 . . . . . 64 GLU CA . 50868 1 87 . 1 . 1 33 33 GLU N N 15 116.815 0.1 . 1 . . . . . 64 GLU N . 50868 1 88 . 1 . 1 34 34 ALA H H 1 7.171 0.01 . 1 . . . . . 65 ALA H . 50868 1 89 . 1 . 1 34 34 ALA CA C 13 47.885 0.2 . 1 . . . . . 65 ALA CA . 50868 1 90 . 1 . 1 34 34 ALA N N 15 123.839 0.1 . 1 . . . . . 65 ALA N . 50868 1 91 . 1 . 1 36 36 GLU H H 1 9.049 0.01 . 1 . . . . . 67 GLU H . 50868 1 92 . 1 . 1 36 36 GLU CA C 13 56.06 0.2 . 1 . . . . . 67 GLU CA . 50868 1 93 . 1 . 1 36 36 GLU N N 15 124.978 0.1 . 1 . . . . . 67 GLU N . 50868 1 94 . 1 . 1 37 37 GLY H H 1 8.758 0.01 . 1 . . . . . 68 GLY H . 50868 1 95 . 1 . 1 37 37 GLY CA C 13 42.258 0.2 . 1 . . . . . 68 GLY CA . 50868 1 96 . 1 . 1 37 37 GLY N N 15 113.414 0.1 . 1 . . . . . 68 GLY N . 50868 1 97 . 1 . 1 38 38 THR H H 1 7.685 0.01 . 1 . . . . . 69 THR H . 50868 1 98 . 1 . 1 38 38 THR CA C 13 61.204 0.2 . 1 . . . . . 69 THR CA . 50868 1 99 . 1 . 1 38 38 THR N N 15 119.108 0.1 . 1 . . . . . 69 THR N . 50868 1 100 . 1 . 1 40 40 LEU H H 1 9.24 0.01 . 1 . . . . . 71 LEU H . 50868 1 101 . 1 . 1 40 40 LEU CA C 13 51.335 0.2 . 1 . . . . . 71 LEU CA . 50868 1 102 . 1 . 1 40 40 LEU N N 15 114.802 0.1 . 1 . . . . . 71 LEU N . 50868 1 103 . 1 . 1 41 41 ILE H H 1 8.474 0.01 . 1 . . . . . 72 ILE H . 50868 1 104 . 1 . 1 41 41 ILE CA C 13 56.434 0.2 . 1 . . . . . 72 ILE CA . 50868 1 105 . 1 . 1 41 41 ILE N N 15 119.224 0.1 . 1 . . . . . 72 ILE N . 50868 1 106 . 1 . 1 42 42 ARG H H 1 9.279 0.01 . 1 . . . . . 73 ARG H . 50868 1 107 . 1 . 1 42 42 ARG CA C 13 50.985 0.2 . 1 . . . . . 73 ARG CA . 50868 1 108 . 1 . 1 42 42 ARG N N 15 124.714 0.1 . 1 . . . . . 73 ARG N . 50868 1 109 . 1 . 1 43 43 ASP H H 1 8.87 0.01 . 1 . . . . . 74 ASP H . 50868 1 110 . 1 . 1 43 43 ASP CA C 13 52.88 0.2 . 1 . . . . . 74 ASP CA . 50868 1 111 . 1 . 1 43 43 ASP N N 15 121.948 0.1 . 1 . . . . . 74 ASP N . 50868 1 112 . 1 . 1 44 44 SER H H 1 7.264 0.01 . 1 . . . . . 75 SER H . 50868 1 113 . 1 . 1 44 44 SER CA C 13 55.137 0.2 . 1 . . . . . 75 SER CA . 50868 1 114 . 1 . 1 44 44 SER N N 15 114.947 0.1 . 1 . . . . . 75 SER N . 50868 1 115 . 1 . 1 46 46 HIS H H 1 9.002 0.01 . 1 . . . . . 77 HIS H . 50868 1 116 . 1 . 1 46 46 HIS CA C 13 54.483 0.2 . 1 . . . . . 77 HIS CA . 50868 1 117 . 1 . 1 46 46 HIS N N 15 128.014 0.1 . 1 . . . . . 77 HIS N . 50868 1 118 . 1 . 1 47 47 SER H H 1 8.324 0.01 . 1 . . . . . 78 SER H . 50868 1 119 . 1 . 1 47 47 SER CA C 13 58.828 0.2 . 1 . . . . . 78 SER CA . 50868 1 120 . 1 . 1 47 47 SER N N 15 122.239 0.1 . 1 . . . . . 78 SER N . 50868 1 121 . 1 . 1 49 49 TYR H H 1 7.844 0.01 . 1 . . . . . 80 TYR H . 50868 1 122 . 1 . 1 49 49 TYR CA C 13 54.931 0.2 . 1 . . . . . 80 TYR CA . 50868 1 123 . 1 . 1 49 49 TYR N N 15 117.958 0.1 . 1 . . . . . 80 TYR N . 50868 1 124 . 1 . 1 52 52 THR H H 1 9.465 0.01 . 1 . . . . . 83 THR H . 50868 1 125 . 1 . 1 52 52 THR CA C 13 59.866 0.2 . 1 . . . . . 83 THR CA . 50868 1 126 . 1 . 1 52 52 THR N N 15 117.273 0.1 . 1 . . . . . 83 THR N . 50868 1 127 . 1 . 1 53 53 ILE H H 1 9.44 0.01 . 1 . . . . . 84 ILE H . 50868 1 128 . 1 . 1 53 53 ILE CA C 13 57.553 0.2 . 1 . . . . . 84 ILE CA . 50868 1 129 . 1 . 1 53 53 ILE N N 15 125.473 0.1 . 1 . . . . . 84 ILE N . 50868 1 130 . 1 . 1 54 54 SER H H 1 8.886 0.01 . 1 . . . . . 85 SER H . 50868 1 131 . 1 . 1 54 54 SER CA C 13 55.406 0.2 . 1 . . . . . 85 SER CA . 50868 1 132 . 1 . 1 54 54 SER N N 15 126.48 0.1 . 1 . . . . . 85 SER N . 50868 1 133 . 1 . 1 55 55 VAL H H 1 8.809 0.01 . 1 . . . . . 86 VAL H . 50868 1 134 . 1 . 1 55 55 VAL CA C 13 55.346 0.2 . 1 . . . . . 86 VAL CA . 50868 1 135 . 1 . 1 55 55 VAL N N 15 121.552 0.1 . 1 . . . . . 86 VAL N . 50868 1 136 . 1 . 1 56 56 LYS H H 1 8.864 0.01 . 1 . . . . . 87 LYS H . 50868 1 137 . 1 . 1 56 56 LYS CA C 13 52.484 0.2 . 1 . . . . . 87 LYS CA . 50868 1 138 . 1 . 1 56 56 LYS N N 15 126.843 0.1 . 1 . . . . . 87 LYS N . 50868 1 139 . 1 . 1 57 57 THR H H 1 7.535 0.01 . 1 . . . . . 88 THR H . 50868 1 140 . 1 . 1 57 57 THR CA C 13 57.803 0.2 . 1 . . . . . 88 THR CA . 50868 1 141 . 1 . 1 57 57 THR N N 15 123.542 0.1 . 1 . . . . . 88 THR N . 50868 1 142 . 1 . 1 58 58 SER H H 1 8.989 0.01 . 1 . . . . . 89 SER H . 50868 1 143 . 1 . 1 58 58 SER CA C 13 57.867 0.2 . 1 . . . . . 89 SER CA . 50868 1 144 . 1 . 1 58 58 SER N N 15 116.93 0.1 . 1 . . . . . 89 SER N . 50868 1 145 . 1 . 1 59 59 ALA H H 1 7.954 0.01 . 1 . . . . . 90 ALA H . 50868 1 146 . 1 . 1 59 59 ALA CA C 13 48.524 0.2 . 1 . . . . . 90 ALA CA . 50868 1 147 . 1 . 1 59 59 ALA N N 15 123.285 0.1 . 1 . . . . . 90 ALA N . 50868 1 148 . 1 . 1 60 60 GLY H H 1 7.309 0.01 . 1 . . . . . 91 GLY H . 50868 1 149 . 1 . 1 62 62 THR H H 1 9.089 0.01 . 1 . . . . . 93 THR H . 50868 1 150 . 1 . 1 62 62 THR CA C 13 58.243 0.2 . 1 . . . . . 93 THR CA . 50868 1 151 . 1 . 1 62 62 THR N N 15 119.835 0.1 . 1 . . . . . 93 THR N . 50868 1 152 . 1 . 1 64 64 LEU H H 1 9.256 0.01 . 1 . . . . . 95 LEU H . 50868 1 153 . 1 . 1 64 64 LEU CA C 13 51.485 0.2 . 1 . . . . . 95 LEU CA . 50868 1 154 . 1 . 1 64 64 LEU N N 15 123.213 0.1 . 1 . . . . . 95 LEU N . 50868 1 155 . 1 . 1 66 66 ILE H H 1 8.936 0.01 . 1 . . . . . 97 ILE H . 50868 1 156 . 1 . 1 66 66 ILE CA C 13 58.059 0.2 . 1 . . . . . 97 ILE CA . 50868 1 157 . 1 . 1 66 66 ILE N N 15 118.284 0.1 . 1 . . . . . 97 ILE N . 50868 1 158 . 1 . 1 67 67 GLU H H 1 9.365 0.01 . 1 . . . . . 98 GLU H . 50868 1 159 . 1 . 1 67 67 GLU CA C 13 51.958 0.2 . 1 . . . . . 98 GLU CA . 50868 1 160 . 1 . 1 67 67 GLU N N 15 126.892 0.1 . 1 . . . . . 98 GLU N . 50868 1 161 . 1 . 1 69 69 GLN H H 1 8.315 0.01 . 1 . . . . . 100 GLN H . 50868 1 162 . 1 . 1 69 69 GLN CA C 13 52.077 0.2 . 1 . . . . . 100 GLN CA . 50868 1 163 . 1 . 1 69 69 GLN N N 15 125.325 0.1 . 1 . . . . . 100 GLN N . 50868 1 164 . 1 . 1 71 71 GLY H H 1 7.385 0.01 . 1 . . . . . 102 GLY H . 50868 1 165 . 1 . 1 71 71 GLY CA C 13 42.546 0.2 . 1 . . . . . 102 GLY CA . 50868 1 166 . 1 . 1 71 71 GLY N N 15 101.467 0.1 . 1 . . . . . 102 GLY N . 50868 1 167 . 1 . 1 72 72 LYS H H 1 7.111 0.01 . 1 . . . . . 103 LYS H . 50868 1 168 . 1 . 1 72 72 LYS CA C 13 50.639 0.2 . 1 . . . . . 103 LYS CA . 50868 1 169 . 1 . 1 72 72 LYS N N 15 117.647 0.1 . 1 . . . . . 103 LYS N . 50868 1 170 . 1 . 1 73 73 PHE H H 1 9.509 0.01 . 1 . . . . . 104 PHE H . 50868 1 171 . 1 . 1 73 73 PHE CA C 13 54.099 0.2 . 1 . . . . . 104 PHE CA . 50868 1 172 . 1 . 1 73 73 PHE N N 15 119.187 0.1 . 1 . . . . . 104 PHE N . 50868 1 173 . 1 . 1 74 74 ARG H H 1 8.862 0.01 . 1 . . . . . 105 ARG H . 50868 1 174 . 1 . 1 74 74 ARG CA C 13 52.47 0.2 . 1 . . . . . 105 ARG CA . 50868 1 175 . 1 . 1 74 74 ARG N N 15 117.524 0.1 . 1 . . . . . 105 ARG N . 50868 1 176 . 1 . 1 90 90 SER H H 1 7.458 0.01 . 1 . . . . . 121 SER H . 50868 1 177 . 1 . 1 90 90 SER CA C 13 52.753 0.2 . 1 . . . . . 121 SER CA . 50868 1 178 . 1 . 1 90 90 SER N N 15 111.671 0.1 . 1 . . . . . 121 SER N . 50868 1 179 . 1 . 1 91 91 VAL H H 1 8.04 0.01 . 1 . . . . . 122 VAL H . 50868 1 180 . 1 . 1 91 91 VAL CA C 13 61.788 0.2 . 1 . . . . . 122 VAL CA . 50868 1 181 . 1 . 1 91 91 VAL N N 15 126.439 0.1 . 1 . . . . . 122 VAL N . 50868 1 182 . 1 . 1 92 92 VAL H H 1 7.358 0.01 . 1 . . . . . 123 VAL H . 50868 1 183 . 1 . 1 92 92 VAL CA C 13 64.394 0.2 . 1 . . . . . 123 VAL CA . 50868 1 184 . 1 . 1 92 92 VAL N N 15 120.604 0.1 . 1 . . . . . 123 VAL N . 50868 1 185 . 1 . 1 93 93 HIS H H 1 7.386 0.01 . 1 . . . . . 124 HIS H . 50868 1 186 . 1 . 1 93 93 HIS CA C 13 54.906 0.2 . 1 . . . . . 124 HIS CA . 50868 1 187 . 1 . 1 93 93 HIS N N 15 116.428 0.1 . 1 . . . . . 124 HIS N . 50868 1 188 . 1 . 1 94 94 LEU H H 1 6.896 0.01 . 1 . . . . . 125 LEU H . 50868 1 189 . 1 . 1 94 94 LEU CA C 13 55.906 0.2 . 1 . . . . . 125 LEU CA . 50868 1 190 . 1 . 1 94 94 LEU N N 15 121.497 0.1 . 1 . . . . . 125 LEU N . 50868 1 191 . 1 . 1 95 95 ILE H H 1 7.863 0.01 . 1 . . . . . 126 ILE H . 50868 1 192 . 1 . 1 95 95 ILE CA C 13 59.949 0.2 . 1 . . . . . 126 ILE CA . 50868 1 193 . 1 . 1 95 95 ILE N N 15 118.989 0.1 . 1 . . . . . 126 ILE N . 50868 1 194 . 1 . 1 96 96 ASP H H 1 8.531 0.01 . 1 . . . . . 127 ASP H . 50868 1 195 . 1 . 1 96 96 ASP CA C 13 54.868 0.2 . 1 . . . . . 127 ASP CA . 50868 1 196 . 1 . 1 96 96 ASP N N 15 118.135 0.1 . 1 . . . . . 127 ASP N . 50868 1 197 . 1 . 1 97 97 TYR H H 1 7.824 0.01 . 1 . . . . . 128 TYR H . 50868 1 198 . 1 . 1 97 97 TYR CA C 13 51.369 0.2 . 1 . . . . . 128 TYR CA . 50868 1 199 . 1 . 1 97 97 TYR N N 15 119.032 0.1 . 1 . . . . . 128 TYR N . 50868 1 200 . 1 . 1 98 98 TYR H H 1 7.557 0.01 . 1 . . . . . 129 TYR H . 50868 1 201 . 1 . 1 98 98 TYR CA C 13 60.904 0.2 . 1 . . . . . 129 TYR CA . 50868 1 202 . 1 . 1 98 98 TYR N N 15 117.763 0.1 . 1 . . . . . 129 TYR N . 50868 1 203 . 1 . 1 99 99 VAL H H 1 8.902 0.01 . 1 . . . . . 130 VAL H . 50868 1 204 . 1 . 1 99 99 VAL CA C 13 64.108 0.2 . 1 . . . . . 130 VAL CA . 50868 1 205 . 1 . 1 99 99 VAL N N 15 122.822 0.1 . 1 . . . . . 130 VAL N . 50868 1 206 . 1 . 1 100 100 GLN H H 1 8.002 0.01 . 1 . . . . . 131 GLN H . 50868 1 207 . 1 . 1 100 100 GLN CA C 13 55.906 0.2 . 1 . . . . . 131 GLN CA . 50868 1 208 . 1 . 1 100 100 GLN N N 15 118.296 0.1 . 1 . . . . . 131 GLN N . 50868 1 209 . 1 . 1 101 101 MET H H 1 7.771 0.01 . 1 . . . . . 132 MET H . 50868 1 210 . 1 . 1 101 101 MET CA C 13 55.316 0.2 . 1 . . . . . 132 MET CA . 50868 1 211 . 1 . 1 101 101 MET N N 15 117.85 0.1 . 1 . . . . . 132 MET N . 50868 1 212 . 1 . 1 102 102 CYS H H 1 7.74 0.01 . 1 . . . . . 133 CYS H . 50868 1 213 . 1 . 1 102 102 CYS CA C 13 58.559 0.2 . 1 . . . . . 133 CYS CA . 50868 1 214 . 1 . 1 102 102 CYS N N 15 115.452 0.1 . 1 . . . . . 133 CYS N . 50868 1 215 . 1 . 1 103 103 LYS H H 1 7.555 0.01 . 1 . . . . . 134 LYS H . 50868 1 216 . 1 . 1 103 103 LYS CA C 13 55.906 0.2 . 1 . . . . . 134 LYS CA . 50868 1 217 . 1 . 1 103 103 LYS N N 15 120.4 0.1 . 1 . . . . . 134 LYS N . 50868 1 218 . 1 . 1 104 104 ASP H H 1 8.007 0.01 . 1 . . . . . 135 ASP H . 50868 1 219 . 1 . 1 104 104 ASP CA C 13 52.138 0.2 . 1 . . . . . 135 ASP CA . 50868 1 220 . 1 . 1 104 104 ASP N N 15 118.509 0.1 . 1 . . . . . 135 ASP N . 50868 1 221 . 1 . 1 105 105 LYS H H 1 7.823 0.01 . 1 . . . . . 136 LYS H . 50868 1 222 . 1 . 1 105 105 LYS CA C 13 53.753 0.2 . 1 . . . . . 136 LYS CA . 50868 1 223 . 1 . 1 105 105 LYS N N 15 120.256 0.1 . 1 . . . . . 136 LYS N . 50868 1 224 . 1 . 1 106 106 ARG H H 1 8.21 0.01 . 1 . . . . . 137 ARG H . 50868 1 225 . 1 . 1 106 106 ARG CA C 13 53.791 0.2 . 1 . . . . . 137 ARG CA . 50868 1 226 . 1 . 1 106 106 ARG N N 15 121.024 0.1 . 1 . . . . . 137 ARG N . 50868 1 227 . 1 . 1 107 107 THR H H 1 7.957 0.01 . 1 . . . . . 138 THR H . 50868 1 228 . 1 . 1 107 107 THR CA C 13 58.635 0.2 . 1 . . . . . 138 THR CA . 50868 1 229 . 1 . 1 107 107 THR N N 15 112.905 0.1 . 1 . . . . . 138 THR N . 50868 1 230 . 1 . 1 108 108 GLY H H 1 8.127 0.01 . 1 . . . . . 139 GLY H . 50868 1 231 . 1 . 1 108 108 GLY CA C 13 41.816 0.2 . 1 . . . . . 139 GLY CA . 50868 1 232 . 1 . 1 108 108 GLY N N 15 110.668 0.1 . 1 . . . . . 139 GLY N . 50868 1 233 . 1 . 1 110 110 GLU H H 1 8.295 0.01 . 1 . . . . . 141 GLU H . 50868 1 234 . 1 . 1 110 110 GLU CA C 13 53.368 0.2 . 1 . . . . . 141 GLU CA . 50868 1 235 . 1 . 1 110 110 GLU N N 15 120.135 0.1 . 1 . . . . . 141 GLU N . 50868 1 236 . 1 . 1 111 111 ALA H H 1 8.103 0.01 . 1 . . . . . 142 ALA H . 50868 1 237 . 1 . 1 111 111 ALA CA C 13 47.887 0.2 . 1 . . . . . 142 ALA CA . 50868 1 238 . 1 . 1 111 111 ALA N N 15 126.304 0.1 . 1 . . . . . 142 ALA N . 50868 1 239 . 1 . 1 115 115 GLY H H 1 8.453 0.01 . 1 . . . . . 146 GLY H . 50868 1 240 . 1 . 1 115 115 GLY CA C 13 42.892 0.2 . 1 . . . . . 146 GLY CA . 50868 1 241 . 1 . 1 115 115 GLY N N 15 108.484 0.1 . 1 . . . . . 146 GLY N . 50868 1 242 . 1 . 1 116 116 THR H H 1 7.687 0.01 . 1 . . . . . 147 THR H . 50868 1 243 . 1 . 1 116 116 THR CA C 13 59.135 0.2 . 1 . . . . . 147 THR CA . 50868 1 244 . 1 . 1 116 116 THR N N 15 114.638 0.1 . 1 . . . . . 147 THR N . 50868 1 245 . 1 . 1 121 121 LEU H H 1 7.225 0.01 . 1 . . . . . 152 LEU H . 50868 1 246 . 1 . 1 121 121 LEU CA C 13 50.152 0.2 . 1 . . . . . 152 LEU CA . 50868 1 247 . 1 . 1 121 121 LEU N N 15 127.077 0.1 . 1 . . . . . 152 LEU N . 50868 1 248 . 1 . 1 122 122 THR H H 1 8.863 0.01 . 1 . . . . . 153 THR H . 50868 1 249 . 1 . 1 122 122 THR CA C 13 58.289 0.2 . 1 . . . . . 153 THR CA . 50868 1 250 . 1 . 1 122 122 THR N N 15 110.8 0.1 . 1 . . . . . 153 THR N . 50868 1 251 . 1 . 1 123 123 LYS H H 1 7.631 0.01 . 1 . . . . . 154 LYS H . 50868 1 252 . 1 . 1 123 123 LYS CA C 13 49.908 0.2 . 1 . . . . . 154 LYS CA . 50868 1 253 . 1 . 1 123 123 LYS N N 15 121.667 0.1 . 1 . . . . . 154 LYS N . 50868 1 254 . 1 . 1 125 125 LEU H H 1 8.057 0.01 . 1 . . . . . 156 LEU H . 50868 1 255 . 1 . 1 125 125 LEU CA C 13 50.87 0.2 . 1 . . . . . 156 LEU CA . 50868 1 256 . 1 . 1 125 125 LEU N N 15 122.346 0.1 . 1 . . . . . 156 LEU N . 50868 1 257 . 1 . 1 126 126 TYR H H 1 8.032 0.01 . 1 . . . . . 157 TYR H . 50868 1 258 . 1 . 1 126 126 TYR CA C 13 56.003 0.2 . 1 . . . . . 157 TYR CA . 50868 1 259 . 1 . 1 126 126 TYR N N 15 124.238 0.1 . 1 . . . . . 157 TYR N . 50868 1 260 . 1 . 1 127 127 THR H H 1 8.629 0.01 . 1 . . . . . 158 THR H . 50868 1 261 . 1 . 1 127 127 THR CA C 13 58.872 0.2 . 1 . . . . . 158 THR CA . 50868 1 262 . 1 . 1 127 127 THR N N 15 113.372 0.1 . 1 . . . . . 158 THR N . 50868 1 263 . 1 . 1 128 128 SER H H 1 7.392 0.01 . 1 . . . . . 159 SER H . 50868 1 264 . 1 . 1 128 128 SER CA C 13 57.029 0.2 . 1 . . . . . 159 SER CA . 50868 1 265 . 1 . 1 128 128 SER N N 15 120.918 0.1 . 1 . . . . . 159 SER N . 50868 1 stop_ save_