data_36260 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36260 _Entry.Title ; Complex of SUMO1 and phosphorylated hcmv protein IE2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-31 _Entry.Accession_date 2020-05-28 _Entry.Last_release_date 2020-05-28 _Entry.Original_release_date 2020-05-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36260 stop_ 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 V. Tripathi V. . . . 36260 2 K. Chatterjee K. S. . . 36260 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 36260 'PROTEIN BINDING-TRANSCRIPTION complex' . 36260 'VIRAL PROTEIN' . 36260 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36260 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 71 36260 '1H chemical shifts' 71 36260 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 . . 2025-09-27 . original BMRB . 36260 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36259 'Complex of SUMO2 with Phosphorylated viral SIM IE2' 36260 PDB 6K5T 'BMRB Entry Tracking System' 36260 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36260 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31371453 _Citation.DOI 10.1074/jbc.RA119.009601 _Citation.Full_citation . _Citation.Title ; Casein kinase-2-mediated phosphorylation increases the SUMO-dependent activity of the cytomegalovirus transactivator IE2. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 294 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _Citation.Journal_CSD 0353 _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 14546 _Citation.Page_last 14561 _Citation.Year 2019 _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 Vasvi Tripathi V. . . . 36260 1 2 Kiran Chatterjee K. S. . . 36260 1 3 Ranabir Das R. . . . 36260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36260 _Assembly.ID 1 _Assembly.Name 'Small ubiquitin-related modifier 1, 12-mer from Viral transcription factor IE2' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 10339.489 _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 entity_1 1 $entity_1 A A yes . . . . ; SUMO-1,GAP-modifying protein 1,GMP1,SMT3 homolog 3,Sentrin,Ubiquitin-homology domain protein PIC1,Ubiquitin-like protein SMT3C,Smt3C,Ubiquitin-like protein UBL1 ; . 36260 1 2 entity_2 2 $entity_2 B B yes . . . . 'IE2,Protein UL122' . 36260 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent sing . 2 entity_2 2 ILE 8 8 C . 2 entity_2 2 SEP 9 9 N . . B 202 ILE C . . B 203 SEP N 36260 1 2 covalent sing . 2 entity_2 2 SEP 9 9 C . 2 entity_2 2 ASP 10 10 N . . B 203 SEP C . . B 204 ASP N 36260 1 3 covalent sing . 2 entity_2 2 ASP 10 10 C . 2 entity_2 2 SEP 11 11 N . . B 204 ASP C . . B 205 SEP N 36260 1 4 covalent sing . 2 entity_2 2 SEP 11 11 C . 2 entity_2 2 GLU 12 12 N . . B 205 SEP C . . B 206 GLU N 36260 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 2 . ILE 8 8 OXT B 202 ILE OXT 36260 1 2 . 2 . SEP 9 9 H2 B 203 SEP H2 36260 1 3 . 2 . SEP 9 9 OXT B 203 SEP OXT 36260 1 4 . 2 . ASP 10 10 H2 B 204 ASP H2 36260 1 5 . 2 . ASP 10 10 OXT B 204 ASP OXT 36260 1 6 . 2 . SEP 11 11 H2 B 205 SEP H2 36260 1 7 . 2 . SEP 11 11 OXT B 205 SEP OXT 36260 1 8 . 2 . GLU 12 12 H2 B 206 GLU H2 36260 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 TYR 1 . A 21 TYR . start . . 36260 1 . 1 1 10 ASP 10 . A 30 ASP . middle . . 36260 1 . 1 1 11 SER 11 . A 31 SER . middle . . 36260 1 . 1 1 12 SER 12 . A 32 SER . middle . . 36260 1 . 1 1 13 GLU 13 . A 33 GLU . middle . . 36260 1 . 1 1 14 ILE 14 . A 34 ILE . middle . . 36260 1 . 1 1 15 HIS 15 . A 35 HIS . middle . . 36260 1 . 1 1 16 PHE 16 . A 36 PHE . middle . . 36260 1 . 1 1 17 LYS 17 . A 37 LYS . middle . . 36260 1 . 1 1 18 VAL 18 . A 38 VAL . middle . . 36260 1 . 1 1 19 LYS 19 . A 39 LYS . middle . . 36260 1 . 1 1 2 ILE 2 . A 22 ILE . middle . . 36260 1 . 1 1 20 MET 20 . A 40 MET . middle . . 36260 1 . 1 1 21 THR 21 . A 41 THR . middle . . 36260 1 . 1 1 22 THR 22 . A 42 THR . middle . . 36260 1 . 1 1 23 HIS 23 . A 43 HIS . middle . . 36260 1 . 1 1 24 LEU 24 . A 44 LEU . middle . . 36260 1 . 1 1 25 LYS 25 . A 45 LYS . middle . . 36260 1 . 1 1 26 LYS 26 . A 46 LYS . middle . . 36260 1 . 1 1 27 LEU 27 . A 47 LEU . middle . . 36260 1 . 1 1 28 LYS 28 . A 48 LYS . middle . . 36260 1 . 1 1 29 GLU 29 . A 49 GLU . middle . . 36260 1 . 1 1 3 LYS 3 . A 23 LYS . middle . . 36260 1 . 1 1 30 SER 30 . A 50 SER . middle . . 36260 1 . 1 1 31 TYR 31 . A 51 TYR . middle . . 36260 1 . 1 1 32 CYS 32 . A 52 CYS . middle . . 36260 1 . 1 1 33 GLN 33 . A 53 GLN . middle . . 36260 1 . 1 1 34 ARG 34 . A 54 ARG . middle . . 36260 1 . 1 1 35 GLN 35 . A 55 GLN . middle . . 36260 1 . 1 1 36 GLY 36 . A 56 GLY . middle no . 36260 1 . 1 1 37 VAL 37 . A 57 VAL . middle . . 36260 1 . 1 1 38 PRO 38 . A 58 PRO . middle no . 36260 1 . 1 1 39 MET 39 . A 59 MET . middle . . 36260 1 . 1 1 4 LEU 4 . A 24 LEU . middle . . 36260 1 . 1 1 40 ASN 40 . A 60 ASN . middle . . 36260 1 . 1 1 41 SER 41 . A 61 SER . middle . . 36260 1 . 1 1 42 LEU 42 . A 62 LEU . middle . . 36260 1 . 1 1 43 ARG 43 . A 63 ARG . middle . . 36260 1 . 1 1 44 PHE 44 . A 64 PHE . middle . . 36260 1 . 1 1 45 LEU 45 . A 65 LEU . middle . . 36260 1 . 1 1 46 PHE 46 . A 66 PHE . middle . . 36260 1 . 1 1 47 GLU 47 . A 67 GLU . middle . . 36260 1 . 1 1 48 GLY 48 . A 68 GLY . middle no . 36260 1 . 1 1 49 GLN 49 . A 69 GLN . middle . . 36260 1 . 1 1 5 LYS 5 . A 25 LYS . middle . . 36260 1 . 1 1 50 ARG 50 . A 70 ARG . middle . . 36260 1 . 1 1 51 ILE 51 . A 71 ILE . middle . . 36260 1 . 1 1 52 ALA 52 . A 72 ALA . middle . . 36260 1 . 1 1 53 ASP 53 . A 73 ASP . middle . . 36260 1 . 1 1 54 ASN 54 . A 74 ASN . middle . . 36260 1 . 1 1 55 HIS 55 . A 75 HIS . middle . . 36260 1 . 1 1 56 THR 56 . A 76 THR . middle . . 36260 1 . 1 1 57 PRO 57 . A 77 PRO . middle no . 36260 1 . 1 1 58 LYS 58 . A 78 LYS . middle . . 36260 1 . 1 1 59 GLU 59 . A 79 GLU . middle . . 36260 1 . 1 1 6 VAL 6 . A 26 VAL . middle . . 36260 1 . 1 1 60 LEU 60 . A 80 LEU . middle . . 36260 1 . 1 1 61 GLY 61 . A 81 GLY . middle no . 36260 1 . 1 1 62 MET 62 . A 82 MET . middle . . 36260 1 . 1 1 63 GLU 63 . A 83 GLU . middle . . 36260 1 . 1 1 64 GLU 64 . A 84 GLU . middle . . 36260 1 . 1 1 65 GLU 65 . A 85 GLU . middle . . 36260 1 . 1 1 66 ASP 66 . A 86 ASP . middle . . 36260 1 . 1 1 67 VAL 67 . A 87 VAL . middle . . 36260 1 . 1 1 68 ILE 68 . A 88 ILE . middle . . 36260 1 . 1 1 69 GLU 69 . A 89 GLU . middle . . 36260 1 . 1 1 7 ILE 7 . A 27 ILE . middle . . 36260 1 . 1 1 70 VAL 70 . A 90 VAL . middle . . 36260 1 . 1 1 71 TYR 71 . A 91 TYR . middle . . 36260 1 . 1 1 72 GLN 72 . A 92 GLN . middle . . 36260 1 . 1 1 73 GLU 73 . A 93 GLU . middle . . 36260 1 . 1 1 74 GLN 74 . A 94 GLN . middle . . 36260 1 . 1 1 75 THR 75 . A 95 THR . middle . . 36260 1 . 1 1 76 GLY 76 . A 96 GLY . middle no . 36260 1 . 1 1 77 GLY 77 . A 97 GLY . end no . 36260 1 . 1 1 8 GLY 8 . A 28 GLY . middle no . 36260 1 . 1 1 9 GLN 9 . A 29 GLN . middle . . 36260 1 . 2 2 1 ASP 1 . B 195 ASP . start . . 36260 1 . 2 2 10 ASP 10 . B 204 ASP . middle . . 36260 1 . 2 2 11 SEP 11 . B 205 SEP . middle . . 36260 1 . 2 2 12 GLU 12 . B 206 GLU . end . . 36260 1 . 2 2 2 THR 2 . B 196 THR . middle . . 36260 1 . 2 2 3 ALA 3 . B 197 ALA . middle . . 36260 1 . 2 2 4 GLY 4 . B 198 GLY . middle no . 36260 1 . 2 2 5 CYS 5 . B 199 CYS . middle . . 36260 1 . 2 2 6 ILE 6 . B 200 ILE . middle . . 36260 1 . 2 2 7 VAL 7 . B 201 VAL . middle . . 36260 1 . 2 2 8 ILE 8 . B 202 ILE . middle . . 36260 1 . 2 2 9 SEP 9 . B 203 SEP . middle . . 36260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36260 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Small ubiquitin-related modifier 1' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YIKLKVIGQDSSEIHFKVKM TTHLKKLKESYCQRQGVPMN SLRFLFEGQRIADNHTPKEL GMEEEDVIEVYQEQTGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8970.248 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; SUMO-1,GAP-modifying protein 1,GMP1,SMT3 homolog 3,Sentrin,Ubiquitin-homology domain protein PIC1,Ubiquitin-like protein SMT3C,Smt3C,Ubiquitin-like protein UBL1 ; common 36260 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 21 TYR . 36260 1 2 22 ILE . 36260 1 3 23 LYS . 36260 1 4 24 LEU . 36260 1 5 25 LYS . 36260 1 6 26 VAL . 36260 1 7 27 ILE . 36260 1 8 28 GLY . 36260 1 9 29 GLN . 36260 1 10 30 ASP . 36260 1 11 31 SER . 36260 1 12 32 SER . 36260 1 13 33 GLU . 36260 1 14 34 ILE . 36260 1 15 35 HIS . 36260 1 16 36 PHE . 36260 1 17 37 LYS . 36260 1 18 38 VAL . 36260 1 19 39 LYS . 36260 1 20 40 MET . 36260 1 21 41 THR . 36260 1 22 42 THR . 36260 1 23 43 HIS . 36260 1 24 44 LEU . 36260 1 25 45 LYS . 36260 1 26 46 LYS . 36260 1 27 47 LEU . 36260 1 28 48 LYS . 36260 1 29 49 GLU . 36260 1 30 50 SER . 36260 1 31 51 TYR . 36260 1 32 52 CYS . 36260 1 33 53 GLN . 36260 1 34 54 ARG . 36260 1 35 55 GLN . 36260 1 36 56 GLY . 36260 1 37 57 VAL . 36260 1 38 58 PRO . 36260 1 39 59 MET . 36260 1 40 60 ASN . 36260 1 41 61 SER . 36260 1 42 62 LEU . 36260 1 43 63 ARG . 36260 1 44 64 PHE . 36260 1 45 65 LEU . 36260 1 46 66 PHE . 36260 1 47 67 GLU . 36260 1 48 68 GLY . 36260 1 49 69 GLN . 36260 1 50 70 ARG . 36260 1 51 71 ILE . 36260 1 52 72 ALA . 36260 1 53 73 ASP . 36260 1 54 74 ASN . 36260 1 55 75 HIS . 36260 1 56 76 THR . 36260 1 57 77 PRO . 36260 1 58 78 LYS . 36260 1 59 79 GLU . 36260 1 60 80 LEU . 36260 1 61 81 GLY . 36260 1 62 82 MET . 36260 1 63 83 GLU . 36260 1 64 84 GLU . 36260 1 65 85 GLU . 36260 1 66 86 ASP . 36260 1 67 87 VAL . 36260 1 68 88 ILE . 36260 1 69 89 GLU . 36260 1 70 90 VAL . 36260 1 71 91 TYR . 36260 1 72 92 GLN . 36260 1 73 93 GLU . 36260 1 74 94 GLN . 36260 1 75 95 THR . 36260 1 76 96 GLY . 36260 1 77 97 GLY . 36260 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 . TYR 1 1 36260 1 . ILE 2 2 36260 1 . LYS 3 3 36260 1 . LEU 4 4 36260 1 . LYS 5 5 36260 1 . VAL 6 6 36260 1 . ILE 7 7 36260 1 . GLY 8 8 36260 1 . GLN 9 9 36260 1 . ASP 10 10 36260 1 . SER 11 11 36260 1 . SER 12 12 36260 1 . GLU 13 13 36260 1 . ILE 14 14 36260 1 . HIS 15 15 36260 1 . PHE 16 16 36260 1 . LYS 17 17 36260 1 . VAL 18 18 36260 1 . LYS 19 19 36260 1 . MET 20 20 36260 1 . THR 21 21 36260 1 . THR 22 22 36260 1 . HIS 23 23 36260 1 . LEU 24 24 36260 1 . LYS 25 25 36260 1 . LYS 26 26 36260 1 . LEU 27 27 36260 1 . LYS 28 28 36260 1 . GLU 29 29 36260 1 . SER 30 30 36260 1 . TYR 31 31 36260 1 . CYS 32 32 36260 1 . GLN 33 33 36260 1 . ARG 34 34 36260 1 . GLN 35 35 36260 1 . GLY 36 36 36260 1 . VAL 37 37 36260 1 . PRO 38 38 36260 1 . MET 39 39 36260 1 . ASN 40 40 36260 1 . SER 41 41 36260 1 . LEU 42 42 36260 1 . ARG 43 43 36260 1 . PHE 44 44 36260 1 . LEU 45 45 36260 1 . PHE 46 46 36260 1 . GLU 47 47 36260 1 . GLY 48 48 36260 1 . GLN 49 49 36260 1 . ARG 50 50 36260 1 . ILE 51 51 36260 1 . ALA 52 52 36260 1 . ASP 53 53 36260 1 . ASN 54 54 36260 1 . HIS 55 55 36260 1 . THR 56 56 36260 1 . PRO 57 57 36260 1 . LYS 58 58 36260 1 . GLU 59 59 36260 1 . LEU 60 60 36260 1 . GLY 61 61 36260 1 . MET 62 62 36260 1 . GLU 63 63 36260 1 . GLU 64 64 36260 1 . GLU 65 65 36260 1 . ASP 66 66 36260 1 . VAL 67 67 36260 1 . ILE 68 68 36260 1 . GLU 69 69 36260 1 . VAL 70 70 36260 1 . TYR 71 71 36260 1 . GLN 72 72 36260 1 . GLU 73 73 36260 1 . GLN 74 74 36260 1 . THR 75 75 36260 1 . GLY 76 76 36260 1 . GLY 77 77 36260 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 36260 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name '12-mer from Viral transcription factor IE2' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DTAGCIVIXDXE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1369.241 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IE2,Protein UL122' common 36260 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 195 ASP . 36260 2 2 196 THR . 36260 2 3 197 ALA . 36260 2 4 198 GLY . 36260 2 5 199 CYS . 36260 2 6 200 ILE . 36260 2 7 201 VAL . 36260 2 8 202 ILE . 36260 2 9 203 SEP $chem_comp_SEP 36260 2 10 204 ASP . 36260 2 11 205 SEP $chem_comp_SEP 36260 2 12 206 GLU . 36260 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 . ASP 1 1 36260 2 . THR 2 2 36260 2 . ALA 3 3 36260 2 . GLY 4 4 36260 2 . CYS 5 5 36260 2 . ILE 6 6 36260 2 . VAL 7 7 36260 2 . ILE 8 8 36260 2 . SEP 9 9 36260 2 . ASP 10 10 36260 2 . SEP 11 11 36260 2 . GLU 12 12 36260 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36260 _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 . . . . . . . . . . . 'SUMO1, SMT3C, SMT3H3, UBL1, OK/SW-cl.43' . 36260 1 2 2 $entity_2 . 10360 'no natural source' . 'Human cytomegalovirus (strain AD169)' HHV-5 . . Virus . Cytomegalovirus 'Human herpesvirus 5' . . . . . . . . . . . . . 36260 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36260 _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' 'E. coli' . 562 Escherichia coli . . . . . . . . . . 36260 1 2 2 $entity_2 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36260 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 36260 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 36260 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 36260 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36260 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 36260 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 36260 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 36260 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 36260 SEP 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-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36260 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 36260 SEP 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 . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 36260 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 36260 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 36260 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 36260 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 36260 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 36260 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 36260 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 36260 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 36260 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 36260 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 36260 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 36260 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 36260 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 36260 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 36260 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 36260 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 36260 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 36260 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 36260 SEP 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 . 36260 SEP 2 . SING N H N N 2 . 36260 SEP 3 . SING N H2 N N 3 . 36260 SEP 4 . SING CA CB N N 4 . 36260 SEP 5 . SING CA C N N 5 . 36260 SEP 6 . SING CA HA N N 6 . 36260 SEP 7 . SING CB OG N N 7 . 36260 SEP 8 . SING CB HB2 N N 8 . 36260 SEP 9 . SING CB HB3 N N 9 . 36260 SEP 10 . SING OG P N N 10 . 36260 SEP 11 . DOUB C O N N 11 . 36260 SEP 12 . SING C OXT N N 12 . 36260 SEP 13 . SING OXT HXT N N 13 . 36260 SEP 14 . DOUB P O1P N N 14 . 36260 SEP 15 . SING P O2P N N 15 . 36260 SEP 16 . SING P O3P N N 16 . 36260 SEP 17 . SING O2P HOP2 N N 17 . 36260 SEP 18 . SING O3P HOP3 N N 18 . 36260 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_sample _Sample.Entry_ID 36260 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-13C; U-15N] SUMO1, 3 mM Phosphorylated SIM from viral protein IE2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SUMO1 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 0.3 . . mM . . . . 36260 1 2 'Phosphorylated SIM from viral protein IE2' 'natural abundance' 1 $assembly 2 $entity_2 . peptide 3 . . mM . . . . 36260 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36260 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36260 1 stop_ save_ save_13C15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 13C15N_sample _Sample.Entry_ID 36260 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] SUMO1, 1.5 mM Phosphorylated SIM from viral protein IE2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SUMO1 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36260 2 2 'Phosphorylated SIM from viral protein IE2' 'natural abundance' 1 $assembly 2 $entity_2 . peptide 1.5 . . mM . . . . 36260 2 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36260 2 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36260 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36260 _Sample.ID 3 _Sample.Name 'Phosphorylated SIM from viral protein IE2' _Sample.Type solution _Sample.Sub_type . _Sample.Details '3 mM Phosphorylated SIM from viral protein IE2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phosphorylated SIM from viral protein IE2' 'natural abundance' 1 $assembly 1 $entity_1 . protein 3 . . mM . . . . 36260 3 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36260 3 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36260 3 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 36260 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details Codition_1 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' 162.7 . mM 36260 1 pH 7.4 . pH 36260 1 pressure 1 . atm 36260 1 temperature 298 . K 36260 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36260 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36260 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36260 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36260 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36260 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36260 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36260 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 36260 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36260 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 36260 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36260 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 36260 1 stop_ 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 36260 _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' . . . . . . . . . . . . . 1 $15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36260 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . 2 $13C15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36260 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36260 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36260 1 5 '3D half filtered NOESY' . . . . . . . . . . . . . 2 $13C15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36260 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36260 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 external direct 1.0 . . . . . 36260 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101332912 . . . . . 36260 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 36260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $15N_sample isotropic 36260 1 2 '2D 1H-13C HSQC' 2 $13C15N_sample isotropic 36260 1 3 '2D 1H-1H TOCSY' 3 $sample_3 isotropic 36260 1 4 '2D 1H-1H NOESY' 3 $sample_3 isotropic 36260 1 5 '3D half filtered NOESY' 2 $13C15N_sample isotropic 36260 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 1 1 TYR H1 H 1 8.359 0.050 . 1 . . . . A 21 TYR H1 . 36260 1 2 . 1 . 1 1 1 TYR N N 15 119.546 0.050 . 1 . . . . A 21 TYR N . 36260 1 3 . 1 . 1 2 2 ILE H H 1 9.116 0.050 . 1 . . . . A 22 ILE H . 36260 1 4 . 1 . 1 2 2 ILE N N 15 116.451 0.050 . 1 . . . . A 22 ILE N . 36260 1 5 . 1 . 1 3 3 LYS H H 1 8.542 0.050 . 1 . . . . A 23 LYS H . 36260 1 6 . 1 . 1 3 3 LYS N N 15 123.425 0.050 . 1 . . . . A 23 LYS N . 36260 1 7 . 1 . 1 4 4 LEU H H 1 9.040 0.050 . 1 . . . . A 24 LEU H . 36260 1 8 . 1 . 1 4 4 LEU N N 15 124.727 0.050 . 1 . . . . A 24 LEU N . 36260 1 9 . 1 . 1 5 5 LYS H H 1 8.682 0.050 . 1 . . . . A 25 LYS H . 36260 1 10 . 1 . 1 5 5 LYS N N 15 120.920 0.050 . 1 . . . . A 25 LYS N . 36260 1 11 . 1 . 1 6 6 VAL H H 1 9.127 0.050 . 1 . . . . A 26 VAL H . 36260 1 12 . 1 . 1 6 6 VAL N N 15 124.262 0.050 . 1 . . . . A 26 VAL N . 36260 1 13 . 1 . 1 7 7 ILE H H 1 9.020 0.050 . 1 . . . . A 27 ILE H . 36260 1 14 . 1 . 1 7 7 ILE N N 15 127.883 0.050 . 1 . . . . A 27 ILE N . 36260 1 15 . 1 . 1 8 8 GLY H H 1 8.523 0.050 . 1 . . . . A 28 GLY H . 36260 1 16 . 1 . 1 8 8 GLY N N 15 113.045 0.050 . 1 . . . . A 28 GLY N . 36260 1 17 . 1 . 1 9 9 GLN H H 1 8.799 0.050 . 1 . . . . A 29 GLN H . 36260 1 18 . 1 . 1 9 9 GLN N N 15 120.659 0.050 . 1 . . . . A 29 GLN N . 36260 1 19 . 1 . 1 10 10 ASP H H 1 8.398 0.050 . 1 . . . . A 30 ASP H . 36260 1 20 . 1 . 1 10 10 ASP N N 15 118.498 0.050 . 1 . . . . A 30 ASP N . 36260 1 21 . 1 . 1 11 11 SER H H 1 8.015 0.050 . 1 . . . . A 31 SER H . 36260 1 22 . 1 . 1 11 11 SER N N 15 111.167 0.050 . 1 . . . . A 31 SER N . 36260 1 23 . 1 . 1 12 12 SER H H 1 8.115 0.050 . 1 . . . . A 32 SER H . 36260 1 24 . 1 . 1 12 12 SER N N 15 117.617 0.050 . 1 . . . . A 32 SER N . 36260 1 25 . 1 . 1 13 13 GLU H H 1 8.632 0.050 . 1 . . . . A 33 GLU H . 36260 1 26 . 1 . 1 13 13 GLU N N 15 121.737 0.050 . 1 . . . . A 33 GLU N . 36260 1 27 . 1 . 1 14 14 ILE H H 1 8.851 0.050 . 1 . . . . A 34 ILE H . 36260 1 28 . 1 . 1 14 14 ILE N N 15 125.384 0.050 . 1 . . . . A 34 ILE N . 36260 1 29 . 1 . 1 15 15 HIS H H 1 8.620 0.050 . 1 . . . . A 35 HIS H . 36260 1 30 . 1 . 1 15 15 HIS N N 15 125.835 0.050 . 1 . . . . A 35 HIS N . 36260 1 31 . 1 . 1 16 16 PHE H H 1 9.217 0.050 . 1 . . . . A 36 PHE H . 36260 1 32 . 1 . 1 16 16 PHE N N 15 119.383 0.050 . 1 . . . . A 36 PHE N . 36260 1 33 . 1 . 1 17 17 LYS H H 1 8.795 0.050 . 1 . . . . A 37 LYS H . 36260 1 34 . 1 . 1 17 17 LYS N N 15 123.717 0.050 . 1 . . . . A 37 LYS N . 36260 1 35 . 1 . 1 18 18 VAL H H 1 9.101 0.050 . 1 . . . . A 38 VAL H . 36260 1 36 . 1 . 1 18 18 VAL N N 15 120.416 0.050 . 1 . . . . A 38 VAL N . 36260 1 37 . 1 . 1 19 19 LYS H H 1 8.643 0.050 . 1 . . . . A 39 LYS H . 36260 1 38 . 1 . 1 19 19 LYS N N 15 122.419 0.050 . 1 . . . . A 39 LYS N . 36260 1 39 . 1 . 1 20 20 MET H H 1 8.614 0.050 . 1 . . . . A 40 MET H . 36260 1 40 . 1 . 1 20 20 MET N N 15 119.546 0.050 . 1 . . . . A 40 MET N . 36260 1 41 . 1 . 1 21 21 THR H H 1 6.926 0.050 . 1 . . . . A 41 THR H . 36260 1 42 . 1 . 1 21 21 THR N N 15 100.433 0.050 . 1 . . . . A 41 THR N . 36260 1 43 . 1 . 1 22 22 THR H H 1 7.408 0.050 . 1 . . . . A 42 THR H . 36260 1 44 . 1 . 1 22 22 THR N N 15 122.706 0.050 . 1 . . . . A 42 THR N . 36260 1 45 . 1 . 1 23 23 HIS H H 1 8.777 0.050 . 1 . . . . A 43 HIS H . 36260 1 46 . 1 . 1 23 23 HIS N N 15 126.624 0.050 . 1 . . . . A 43 HIS N . 36260 1 47 . 1 . 1 24 24 LEU H H 1 9.368 0.050 . 1 . . . . A 44 LEU H . 36260 1 48 . 1 . 1 24 24 LEU N N 15 123.846 0.050 . 1 . . . . A 44 LEU N . 36260 1 49 . 1 . 1 25 25 LYS H H 1 8.546 0.050 . 1 . . . . A 45 LYS H . 36260 1 50 . 1 . 1 25 25 LYS N N 15 121.378 0.050 . 1 . . . . A 45 LYS N . 36260 1 51 . 1 . 1 26 26 LYS H H 1 7.504 0.050 . 1 . . . . A 46 LYS H . 36260 1 52 . 1 . 1 26 26 LYS N N 15 114.313 0.050 . 1 . . . . A 46 LYS N . 36260 1 53 . 1 . 1 27 27 LEU H H 1 6.746 0.050 . 1 . . . . A 47 LEU H . 36260 1 54 . 1 . 1 27 27 LEU N N 15 120.261 0.050 . 1 . . . . A 47 LEU N . 36260 1 55 . 1 . 1 28 28 LYS H H 1 7.590 0.050 . 1 . . . . A 48 LYS H . 36260 1 56 . 1 . 1 28 28 LYS N N 15 118.742 0.050 . 1 . . . . A 48 LYS N . 36260 1 57 . 1 . 1 29 29 GLU H H 1 8.556 0.050 . 1 . . . . A 49 GLU H . 36260 1 58 . 1 . 1 29 29 GLU N N 15 117.726 0.050 . 1 . . . . A 49 GLU N . 36260 1 59 . 1 . 1 30 30 SER H H 1 8.077 0.050 . 1 . . . . A 50 SER H . 36260 1 60 . 1 . 1 30 30 SER N N 15 115.546 0.050 . 1 . . . . A 50 SER N . 36260 1 61 . 1 . 1 31 31 TYR H H 1 8.881 0.050 . 1 . . . . A 51 TYR H . 36260 1 62 . 1 . 1 31 31 TYR N N 15 122.695 0.050 . 1 . . . . A 51 TYR N . 36260 1 63 . 1 . 1 32 32 CYS H H 1 8.726 0.050 . 1 . . . . A 52 CYS H . 36260 1 64 . 1 . 1 32 32 CYS N N 15 116.997 0.050 . 1 . . . . A 52 CYS N . 36260 1 65 . 1 . 1 33 33 GLN H H 1 8.253 0.050 . 1 . . . . A 53 GLN H . 36260 1 66 . 1 . 1 33 33 GLN N N 15 118.754 0.050 . 1 . . . . A 53 GLN N . 36260 1 67 . 1 . 1 34 34 ARG H H 1 8.069 0.050 . 1 . . . . A 54 ARG H . 36260 1 68 . 1 . 1 34 34 ARG N N 15 120.065 0.050 . 1 . . . . A 54 ARG N . 36260 1 69 . 1 . 1 35 35 GLN H H 1 7.869 0.050 . 1 . . . . A 55 GLN H . 36260 1 70 . 1 . 1 35 35 GLN N N 15 114.689 0.050 . 1 . . . . A 55 GLN N . 36260 1 71 . 1 . 1 36 36 GLY H H 1 7.959 0.050 . 1 . . . . A 56 GLY H . 36260 1 72 . 1 . 1 36 36 GLY N N 15 109.676 0.050 . 1 . . . . A 56 GLY N . 36260 1 73 . 1 . 1 37 37 VAL H H 1 7.719 0.050 . 1 . . . . A 57 VAL H . 36260 1 74 . 1 . 1 37 37 VAL N N 15 112.174 0.050 . 1 . . . . A 57 VAL N . 36260 1 75 . 1 . 1 39 39 MET H H 1 9.040 0.050 . 1 . . . . A 59 MET H . 36260 1 76 . 1 . 1 39 39 MET N N 15 124.727 0.050 . 1 . . . . A 59 MET N . 36260 1 77 . 1 . 1 40 40 ASN H H 1 8.444 0.050 . 1 . . . . A 60 ASN H . 36260 1 78 . 1 . 1 40 40 ASN N N 15 113.171 0.050 . 1 . . . . A 60 ASN N . 36260 1 79 . 1 . 1 41 41 SER H H 1 7.981 0.050 . 1 . . . . A 61 SER H . 36260 1 80 . 1 . 1 41 41 SER N N 15 113.150 0.050 . 1 . . . . A 61 SER N . 36260 1 81 . 1 . 1 42 42 LEU H H 1 7.309 0.050 . 1 . . . . A 62 LEU H . 36260 1 82 . 1 . 1 42 42 LEU N N 15 121.050 0.050 . 1 . . . . A 62 LEU N . 36260 1 83 . 1 . 1 43 43 ARG H H 1 9.031 0.050 . 1 . . . . A 63 ARG H . 36260 1 84 . 1 . 1 43 43 ARG N N 15 120.277 0.050 . 1 . . . . A 63 ARG N . 36260 1 85 . 1 . 1 44 44 PHE H H 1 8.957 0.050 . 1 . . . . A 64 PHE H . 36260 1 86 . 1 . 1 44 44 PHE N N 15 122.730 0.050 . 1 . . . . A 64 PHE N . 36260 1 87 . 1 . 1 45 45 LEU H H 1 9.749 0.050 . 1 . . . . A 65 LEU H . 36260 1 88 . 1 . 1 45 45 LEU N N 15 124.374 0.050 . 1 . . . . A 65 LEU N . 36260 1 89 . 1 . 1 46 46 PHE H H 1 9.054 0.050 . 1 . . . . A 66 PHE H . 36260 1 90 . 1 . 1 46 46 PHE N N 15 119.713 0.050 . 1 . . . . A 66 PHE N . 36260 1 91 . 1 . 1 47 47 GLU H H 1 9.426 0.050 . 1 . . . . A 67 GLU H . 36260 1 92 . 1 . 1 47 47 GLU N N 15 129.256 0.050 . 1 . . . . A 67 GLU N . 36260 1 93 . 1 . 1 48 48 GLY H H 1 8.830 0.050 . 1 . . . . A 68 GLY H . 36260 1 94 . 1 . 1 48 48 GLY N N 15 103.267 0.050 . 1 . . . . A 68 GLY N . 36260 1 95 . 1 . 1 49 49 GLN H H 1 8.037 0.050 . 1 . . . . A 69 GLN H . 36260 1 96 . 1 . 1 49 49 GLN N N 15 120.807 0.050 . 1 . . . . A 69 GLN N . 36260 1 97 . 1 . 1 50 50 ARG H H 1 8.683 0.050 . 1 . . . . A 70 ARG H . 36260 1 98 . 1 . 1 50 50 ARG N N 15 124.239 0.050 . 1 . . . . A 70 ARG N . 36260 1 99 . 1 . 1 51 51 ILE H H 1 9.011 0.050 . 1 . . . . A 71 ILE H . 36260 1 100 . 1 . 1 51 51 ILE N N 15 126.843 0.050 . 1 . . . . A 71 ILE N . 36260 1 101 . 1 . 1 52 52 ALA H H 1 11.039 0.050 . 1 . . . . A 72 ALA H . 36260 1 102 . 1 . 1 52 52 ALA N N 15 139.525 0.050 . 1 . . . . A 72 ALA N . 36260 1 103 . 1 . 1 53 53 ASP H H 1 8.733 0.050 . 1 . . . . A 73 ASP H . 36260 1 104 . 1 . 1 53 53 ASP N N 15 120.244 0.050 . 1 . . . . A 73 ASP N . 36260 1 105 . 1 . 1 54 54 ASN H H 1 7.917 0.050 . 1 . . . . A 74 ASN H . 36260 1 106 . 1 . 1 54 54 ASN N N 15 109.973 0.050 . 1 . . . . A 74 ASN N . 36260 1 107 . 1 . 1 55 55 HIS H H 1 7.245 0.050 . 1 . . . . A 75 HIS H . 36260 1 108 . 1 . 1 55 55 HIS N N 15 120.321 0.050 . 1 . . . . A 75 HIS N . 36260 1 109 . 1 . 1 56 56 THR H H 1 7.199 0.050 . 1 . . . . A 76 THR H . 36260 1 110 . 1 . 1 56 56 THR N N 15 108.584 0.050 . 1 . . . . A 76 THR N . 36260 1 111 . 1 . 1 58 58 LYS H H 1 8.107 0.050 . 1 . . . . A 78 LYS H . 36260 1 112 . 1 . 1 58 58 LYS N N 15 115.387 0.050 . 1 . . . . A 78 LYS N . 36260 1 113 . 1 . 1 59 59 GLU H H 1 8.027 0.050 . 1 . . . . A 79 GLU H . 36260 1 114 . 1 . 1 59 59 GLU N N 15 121.209 0.050 . 1 . . . . A 79 GLU N . 36260 1 115 . 1 . 1 60 60 LEU H H 1 7.501 0.050 . 1 . . . . A 80 LEU H . 36260 1 116 . 1 . 1 60 60 LEU N N 15 114.933 0.050 . 1 . . . . A 80 LEU N . 36260 1 117 . 1 . 1 61 61 GLY H H 1 7.684 0.050 . 1 . . . . A 81 GLY H . 36260 1 118 . 1 . 1 61 61 GLY N N 15 108.134 0.050 . 1 . . . . A 81 GLY N . 36260 1 119 . 1 . 1 62 62 MET H H 1 7.657 0.050 . 1 . . . . A 82 MET H . 36260 1 120 . 1 . 1 62 62 MET N N 15 117.781 0.050 . 1 . . . . A 82 MET N . 36260 1 121 . 1 . 1 63 63 GLU H H 1 9.392 0.050 . 1 . . . . A 83 GLU H . 36260 1 122 . 1 . 1 63 63 GLU N N 15 121.176 0.050 . 1 . . . . A 83 GLU N . 36260 1 123 . 1 . 1 64 64 GLU H H 1 9.370 0.050 . 1 . . . . A 84 GLU H . 36260 1 124 . 1 . 1 64 64 GLU N N 15 118.984 0.050 . 1 . . . . A 84 GLU N . 36260 1 125 . 1 . 1 66 66 ASP H H 1 8.205 0.050 . 1 . . . . A 86 ASP H . 36260 1 126 . 1 . 1 66 66 ASP N N 15 120.551 0.050 . 1 . . . . A 86 ASP N . 36260 1 127 . 1 . 1 67 67 VAL H H 1 8.215 0.050 . 1 . . . . A 87 VAL H . 36260 1 128 . 1 . 1 67 67 VAL N N 15 116.656 0.050 . 1 . . . . A 87 VAL N . 36260 1 129 . 1 . 1 68 68 ILE H H 1 9.228 0.050 . 1 . . . . A 88 ILE H . 36260 1 130 . 1 . 1 68 68 ILE N N 15 127.493 0.050 . 1 . . . . A 88 ILE N . 36260 1 131 . 1 . 1 69 69 GLU H H 1 8.901 0.050 . 1 . . . . A 89 GLU H . 36260 1 132 . 1 . 1 69 69 GLU N N 15 125.986 0.050 . 1 . . . . A 89 GLU N . 36260 1 133 . 1 . 1 70 70 VAL H H 1 7.801 0.050 . 1 . . . . A 90 VAL H . 36260 1 134 . 1 . 1 70 70 VAL N N 15 119.808 0.050 . 1 . . . . A 90 VAL N . 36260 1 135 . 1 . 1 71 71 TYR H H 1 8.582 0.050 . 1 . . . . A 91 TYR H . 36260 1 136 . 1 . 1 71 71 TYR N N 15 124.293 0.050 . 1 . . . . A 91 TYR N . 36260 1 137 . 1 . 1 72 72 GLN H H 1 8.740 0.050 . 1 . . . . A 92 GLN H . 36260 1 138 . 1 . 1 72 72 GLN N N 15 120.954 0.050 . 1 . . . . A 92 GLN N . 36260 1 139 . 1 . 1 73 73 GLU H H 1 8.453 0.050 . 1 . . . . A 93 GLU H . 36260 1 140 . 1 . 1 73 73 GLU N N 15 125.117 0.050 . 1 . . . . A 93 GLU N . 36260 1 141 . 1 . 1 74 74 GLN H H 1 8.810 0.050 . 1 . . . . A 94 GLN H . 36260 1 142 . 1 . 1 74 74 GLN N N 15 122.657 0.050 . 1 . . . . A 94 GLN N . 36260 1 stop_ save_