data_36259 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36259 _Entry.Title ; Complex of SUMO2 with Phosphorylated viral SIM IE2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-30 _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' 36259 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 K. Chatterjee K. S. . . 36259 2 R. Das R. . . . 36259 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING-TRANSCRIPTION complex' . 36259 complex . 36259 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36259 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 71 36259 '1H chemical shifts' 71 36259 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 . 36259 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36260 'Complex of SUMO1 and phosphorylated hcmv protein IE2' 36259 PDB 6K5R 'BMRB Entry Tracking System' 36259 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36259 _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. . . . 36259 1 2 Kiran Chatterjee K. S. . . 36259 1 3 Ranabir Das R. . . . 36259 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36259 _Assembly.ID 1 _Assembly.Name 'SUMO2 with Phosphorylated viral SIM 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 10261.254 _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 . . . . 'Small Ubiquitin like Modifier 2, SUMO-3,SMT3 homolog 1,SUMO-2,Ubiquitin-like protein SMT3A,Smt3A' . 36259 1 2 entity_2 2 $entity_2 B B yes . . . . 'Viral transcription factor IE2, IE2,Protein UL122' . 36259 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 36259 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 36259 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 36259 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 36259 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 36259 1 2 . 2 . SEP 9 9 H2 B 203 SEP H2 36259 1 3 . 2 . SEP 9 9 OXT B 203 SEP OXT 36259 1 4 . 2 . ASP 10 10 H2 B 204 ASP H2 36259 1 5 . 2 . ASP 10 10 OXT B 204 ASP OXT 36259 1 6 . 2 . SEP 11 11 H2 B 205 SEP H2 36259 1 7 . 2 . SEP 11 11 OXT B 205 SEP OXT 36259 1 8 . 2 . GLU 12 12 H2 B 206 GLU H2 36259 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 ASP 1 . A 16 ASP . start . . 36259 1 . 1 1 10 GLN 10 . A 25 GLN . middle . . 36259 1 . 1 1 11 ASP 11 . A 26 ASP . middle . . 36259 1 . 1 1 12 GLY 12 . A 27 GLY . middle no . 36259 1 . 1 1 13 SER 13 . A 28 SER . middle . . 36259 1 . 1 1 14 VAL 14 . A 29 VAL . middle . . 36259 1 . 1 1 15 VAL 15 . A 30 VAL . middle . . 36259 1 . 1 1 16 GLN 16 . A 31 GLN . middle . . 36259 1 . 1 1 17 PHE 17 . A 32 PHE . middle . . 36259 1 . 1 1 18 LYS 18 . A 33 LYS . middle . . 36259 1 . 1 1 19 ILE 19 . A 34 ILE . middle . . 36259 1 . 1 1 2 HIS 2 . A 17 HIS . middle . . 36259 1 . 1 1 20 LYS 20 . A 35 LYS . middle . . 36259 1 . 1 1 21 ARG 21 . A 36 ARG . middle . . 36259 1 . 1 1 22 HIS 22 . A 37 HIS . middle . . 36259 1 . 1 1 23 THR 23 . A 38 THR . middle . . 36259 1 . 1 1 24 PRO 24 . A 39 PRO . middle no . 36259 1 . 1 1 25 LEU 25 . A 40 LEU . middle . . 36259 1 . 1 1 26 SER 26 . A 41 SER . middle . . 36259 1 . 1 1 27 LYS 27 . A 42 LYS . middle . . 36259 1 . 1 1 28 LEU 28 . A 43 LEU . middle . . 36259 1 . 1 1 29 MET 29 . A 44 MET . middle . . 36259 1 . 1 1 3 ILE 3 . A 18 ILE . middle . . 36259 1 . 1 1 30 LYS 30 . A 45 LYS . middle . . 36259 1 . 1 1 31 ALA 31 . A 46 ALA . middle . . 36259 1 . 1 1 32 TYR 32 . A 47 TYR . middle . . 36259 1 . 1 1 33 CYS 33 . A 48 CYS . middle . . 36259 1 . 1 1 34 GLU 34 . A 49 GLU . middle . . 36259 1 . 1 1 35 ARG 35 . A 50 ARG . middle . . 36259 1 . 1 1 36 GLN 36 . A 51 GLN . middle . . 36259 1 . 1 1 37 GLY 37 . A 52 GLY . middle no . 36259 1 . 1 1 38 LEU 38 . A 53 LEU . middle . . 36259 1 . 1 1 39 SER 39 . A 54 SER . middle . . 36259 1 . 1 1 4 ASN 4 . A 19 ASN . middle . . 36259 1 . 1 1 40 MET 40 . A 55 MET . middle . . 36259 1 . 1 1 41 ARG 41 . A 56 ARG . middle . . 36259 1 . 1 1 42 GLN 42 . A 57 GLN . middle . . 36259 1 . 1 1 43 ILE 43 . A 58 ILE . middle . . 36259 1 . 1 1 44 ARG 44 . A 59 ARG . middle . . 36259 1 . 1 1 45 PHE 45 . A 60 PHE . middle . . 36259 1 . 1 1 46 ARG 46 . A 61 ARG . middle . . 36259 1 . 1 1 47 PHE 47 . A 62 PHE . middle . . 36259 1 . 1 1 48 ASP 48 . A 63 ASP . middle . . 36259 1 . 1 1 49 GLY 49 . A 64 GLY . middle no . 36259 1 . 1 1 5 LEU 5 . A 20 LEU . middle . . 36259 1 . 1 1 50 GLN 50 . A 65 GLN . middle . . 36259 1 . 1 1 51 PRO 51 . A 66 PRO . middle no . 36259 1 . 1 1 52 ILE 52 . A 67 ILE . middle . . 36259 1 . 1 1 53 ASN 53 . A 68 ASN . middle . . 36259 1 . 1 1 54 GLU 54 . A 69 GLU . middle . . 36259 1 . 1 1 55 THR 55 . A 70 THR . middle . . 36259 1 . 1 1 56 ASP 56 . A 71 ASP . middle . . 36259 1 . 1 1 57 THR 57 . A 72 THR . middle . . 36259 1 . 1 1 58 PRO 58 . A 73 PRO . middle no . 36259 1 . 1 1 59 ALA 59 . A 74 ALA . middle . . 36259 1 . 1 1 6 LYS 6 . A 21 LYS . middle . . 36259 1 . 1 1 60 GLN 60 . A 75 GLN . middle . . 36259 1 . 1 1 61 LEU 61 . A 76 LEU . middle . . 36259 1 . 1 1 62 GLU 62 . A 77 GLU . middle . . 36259 1 . 1 1 63 MET 63 . A 78 MET . middle . . 36259 1 . 1 1 64 GLU 64 . A 79 GLU . middle . . 36259 1 . 1 1 65 ASP 65 . A 80 ASP . middle . . 36259 1 . 1 1 66 GLU 66 . A 81 GLU . middle . . 36259 1 . 1 1 67 ASP 67 . A 82 ASP . middle . . 36259 1 . 1 1 68 THR 68 . A 83 THR . middle . . 36259 1 . 1 1 69 ILE 69 . A 84 ILE . middle . . 36259 1 . 1 1 7 VAL 7 . A 22 VAL . middle . . 36259 1 . 1 1 70 ASP 70 . A 85 ASP . middle . . 36259 1 . 1 1 71 VAL 71 . A 86 VAL . middle . . 36259 1 . 1 1 72 PHE 72 . A 87 PHE . middle . . 36259 1 . 1 1 73 GLN 73 . A 88 GLN . middle . . 36259 1 . 1 1 74 GLN 74 . A 89 GLN . middle . . 36259 1 . 1 1 75 GLN 75 . A 90 GLN . middle . . 36259 1 . 1 1 76 THR 76 . A 91 THR . middle . . 36259 1 . 1 1 77 GLY 77 . A 92 GLY . end no . 36259 1 . 1 1 8 ALA 8 . A 23 ALA . middle . . 36259 1 . 1 1 9 GLY 9 . A 24 GLY . middle no . 36259 1 . 2 2 1 ASP 1 . B 195 ASP . start . . 36259 1 . 2 2 10 ASP 10 . B 204 ASP . middle . . 36259 1 . 2 2 11 SEP 11 . B 205 SEP . middle . . 36259 1 . 2 2 12 GLU 12 . B 206 GLU . end . . 36259 1 . 2 2 2 THR 2 . B 196 THR . middle . . 36259 1 . 2 2 3 ALA 3 . B 197 ALA . middle . . 36259 1 . 2 2 4 GLY 4 . B 198 GLY . middle no . 36259 1 . 2 2 5 CYS 5 . B 199 CYS . middle . . 36259 1 . 2 2 6 ILE 6 . B 200 ILE . middle . . 36259 1 . 2 2 7 VAL 7 . B 201 VAL . middle . . 36259 1 . 2 2 8 ILE 8 . B 202 ILE . middle . . 36259 1 . 2 2 9 SEP 9 . B 203 SEP . middle . . 36259 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36259 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Small ubiquitin-related modifier 3' _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 ; DHINLKVAGQDGSVVQFKIK RHTPLSKLMKAYCERQGLSM RQIRFRFDGQPINETDTPAQ LEMEDEDTIDVFQQQTG ; _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 8892.013 _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 'Small Ubiquitin like Modifier 2, SUMO-3,SMT3 homolog 1,SUMO-2,Ubiquitin-like protein SMT3A,Smt3A' common 36259 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 16 ASP . 36259 1 2 17 HIS . 36259 1 3 18 ILE . 36259 1 4 19 ASN . 36259 1 5 20 LEU . 36259 1 6 21 LYS . 36259 1 7 22 VAL . 36259 1 8 23 ALA . 36259 1 9 24 GLY . 36259 1 10 25 GLN . 36259 1 11 26 ASP . 36259 1 12 27 GLY . 36259 1 13 28 SER . 36259 1 14 29 VAL . 36259 1 15 30 VAL . 36259 1 16 31 GLN . 36259 1 17 32 PHE . 36259 1 18 33 LYS . 36259 1 19 34 ILE . 36259 1 20 35 LYS . 36259 1 21 36 ARG . 36259 1 22 37 HIS . 36259 1 23 38 THR . 36259 1 24 39 PRO . 36259 1 25 40 LEU . 36259 1 26 41 SER . 36259 1 27 42 LYS . 36259 1 28 43 LEU . 36259 1 29 44 MET . 36259 1 30 45 LYS . 36259 1 31 46 ALA . 36259 1 32 47 TYR . 36259 1 33 48 CYS . 36259 1 34 49 GLU . 36259 1 35 50 ARG . 36259 1 36 51 GLN . 36259 1 37 52 GLY . 36259 1 38 53 LEU . 36259 1 39 54 SER . 36259 1 40 55 MET . 36259 1 41 56 ARG . 36259 1 42 57 GLN . 36259 1 43 58 ILE . 36259 1 44 59 ARG . 36259 1 45 60 PHE . 36259 1 46 61 ARG . 36259 1 47 62 PHE . 36259 1 48 63 ASP . 36259 1 49 64 GLY . 36259 1 50 65 GLN . 36259 1 51 66 PRO . 36259 1 52 67 ILE . 36259 1 53 68 ASN . 36259 1 54 69 GLU . 36259 1 55 70 THR . 36259 1 56 71 ASP . 36259 1 57 72 THR . 36259 1 58 73 PRO . 36259 1 59 74 ALA . 36259 1 60 75 GLN . 36259 1 61 76 LEU . 36259 1 62 77 GLU . 36259 1 63 78 MET . 36259 1 64 79 GLU . 36259 1 65 80 ASP . 36259 1 66 81 GLU . 36259 1 67 82 ASP . 36259 1 68 83 THR . 36259 1 69 84 ILE . 36259 1 70 85 ASP . 36259 1 71 86 VAL . 36259 1 72 87 PHE . 36259 1 73 88 GLN . 36259 1 74 89 GLN . 36259 1 75 90 GLN . 36259 1 76 91 THR . 36259 1 77 92 GLY . 36259 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 . ASP 1 1 36259 1 . HIS 2 2 36259 1 . ILE 3 3 36259 1 . ASN 4 4 36259 1 . LEU 5 5 36259 1 . LYS 6 6 36259 1 . VAL 7 7 36259 1 . ALA 8 8 36259 1 . GLY 9 9 36259 1 . GLN 10 10 36259 1 . ASP 11 11 36259 1 . GLY 12 12 36259 1 . SER 13 13 36259 1 . VAL 14 14 36259 1 . VAL 15 15 36259 1 . GLN 16 16 36259 1 . PHE 17 17 36259 1 . LYS 18 18 36259 1 . ILE 19 19 36259 1 . LYS 20 20 36259 1 . ARG 21 21 36259 1 . HIS 22 22 36259 1 . THR 23 23 36259 1 . PRO 24 24 36259 1 . LEU 25 25 36259 1 . SER 26 26 36259 1 . LYS 27 27 36259 1 . LEU 28 28 36259 1 . MET 29 29 36259 1 . LYS 30 30 36259 1 . ALA 31 31 36259 1 . TYR 32 32 36259 1 . CYS 33 33 36259 1 . GLU 34 34 36259 1 . ARG 35 35 36259 1 . GLN 36 36 36259 1 . GLY 37 37 36259 1 . LEU 38 38 36259 1 . SER 39 39 36259 1 . MET 40 40 36259 1 . ARG 41 41 36259 1 . GLN 42 42 36259 1 . ILE 43 43 36259 1 . ARG 44 44 36259 1 . PHE 45 45 36259 1 . ARG 46 46 36259 1 . PHE 47 47 36259 1 . ASP 48 48 36259 1 . GLY 49 49 36259 1 . GLN 50 50 36259 1 . PRO 51 51 36259 1 . ILE 52 52 36259 1 . ASN 53 53 36259 1 . GLU 54 54 36259 1 . THR 55 55 36259 1 . ASP 56 56 36259 1 . THR 57 57 36259 1 . PRO 58 58 36259 1 . ALA 59 59 36259 1 . GLN 60 60 36259 1 . LEU 61 61 36259 1 . GLU 62 62 36259 1 . MET 63 63 36259 1 . GLU 64 64 36259 1 . ASP 65 65 36259 1 . GLU 66 66 36259 1 . ASP 67 67 36259 1 . THR 68 68 36259 1 . ILE 69 69 36259 1 . ASP 70 70 36259 1 . VAL 71 71 36259 1 . PHE 72 72 36259 1 . GLN 73 73 36259 1 . GLN 74 74 36259 1 . GLN 75 75 36259 1 . THR 76 76 36259 1 . GLY 77 77 36259 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 36259 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ASP-THR-ALA-GLY-CYS-ILE-VAL-ILE-SEP-ASP-SEP-GLU _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 'Viral transcription factor IE2, IE2,Protein UL122' common 36259 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 . 36259 2 2 196 THR . 36259 2 3 197 ALA . 36259 2 4 198 GLY . 36259 2 5 199 CYS . 36259 2 6 200 ILE . 36259 2 7 201 VAL . 36259 2 8 202 ILE . 36259 2 9 203 SEP $chem_comp_SEP 36259 2 10 204 ASP . 36259 2 11 205 SEP $chem_comp_SEP 36259 2 12 206 GLU . 36259 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 36259 2 . THR 2 2 36259 2 . ALA 3 3 36259 2 . GLY 4 4 36259 2 . CYS 5 5 36259 2 . ILE 6 6 36259 2 . VAL 7 7 36259 2 . ILE 8 8 36259 2 . SEP 9 9 36259 2 . ASP 10 10 36259 2 . SEP 11 11 36259 2 . GLU 12 12 36259 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 36259 _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 . . . . . . . . . . . 'SUMO3, SMT3A, SMT3H1' . 36259 1 2 2 $entity_2 . 10360 'no natural source' . 'Human cytomegalovirus (strain AD169)' HHV-5 . . Virus . Cytomegalovirus 'Human herpesvirus 5' . . . . . . . . . . . . . 36259 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 36259 _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 . . . . . . . . . . 36259 1 2 2 $entity_2 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36259 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 36259 _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 36259 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 36259 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36259 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 36259 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 36259 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 36259 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 36259 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 36259 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 36259 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 . 36259 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 36259 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 36259 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 36259 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 36259 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 36259 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 36259 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 36259 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 36259 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 36259 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 36259 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 36259 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 36259 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 36259 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 36259 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 36259 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 36259 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 36259 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 36259 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 . 36259 SEP 2 . SING N H N N 2 . 36259 SEP 3 . SING N H2 N N 3 . 36259 SEP 4 . SING CA CB N N 4 . 36259 SEP 5 . SING CA C N N 5 . 36259 SEP 6 . SING CA HA N N 6 . 36259 SEP 7 . SING CB OG N N 7 . 36259 SEP 8 . SING CB HB2 N N 8 . 36259 SEP 9 . SING CB HB3 N N 9 . 36259 SEP 10 . SING OG P N N 10 . 36259 SEP 11 . DOUB C O N N 11 . 36259 SEP 12 . SING C OXT N N 12 . 36259 SEP 13 . SING OXT HXT N N 13 . 36259 SEP 14 . DOUB P O1P N N 14 . 36259 SEP 15 . SING P O2P N N 15 . 36259 SEP 16 . SING P O3P N N 16 . 36259 SEP 17 . SING O2P HOP2 N N 17 . 36259 SEP 18 . SING O3P HOP3 N N 18 . 36259 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_sample _Sample.Entry_ID 36259 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-15N] SUMO2, 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 . . . . 36259 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36259 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36259 1 stop_ save_ save_13C15N_sample _Sample.Sf_category sample _Sample.Sf_framecode 13C15N_sample _Sample.Entry_ID 36259 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] SUMO2, 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 'Phosphorylated SIM from viral protein IE2' 'natural abundance' 1 $assembly 1 $entity_1 . protein 1.5 . . mM . . . . 36259 2 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36259 2 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36259 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36259 _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 . . . . 36259 3 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36259 3 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36259 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 36259 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details condition_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 36259 1 pH 7.4 . pH 36259 1 pressure 1 . atm 36259 1 temperature 298 . K 36259 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36259 _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' . . 36259 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36259 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36259 _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 . . 36259 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36259 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36259 _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 . . 36259 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36259 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 36259 _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 36259 _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 . . . 36259 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 36259 _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 . . . . . . . . . . . . . . . . . 36259 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . 2 $13C15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36259 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36259 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36259 1 5 '3D half filtered NOESY' . . . . . . . . . . . . . 2 $13C15N_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36259 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 36259 _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 internal direct 1.0 . . . . . 36259 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101332912 . . . . . 36259 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 36259 _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 36259 1 2 '2D 1H-13C HSQC' 2 $13C15N_sample isotropic 36259 1 3 '2D 1H-1H TOCSY' 3 $sample_3 isotropic 36259 1 4 '2D 1H-1H NOESY' 3 $sample_3 isotropic 36259 1 5 '3D half filtered NOESY' 2 $13C15N_sample isotropic 36259 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 ASP H1 H 1 8.133 0.050 . 1 . . . . A 16 ASP H1 . 36259 1 2 . 1 . 1 1 1 ASP N N 15 119.844 0.050 . 1 . . . . A 16 ASP N . 36259 1 3 . 1 . 1 2 2 HIS H H 1 8.208 0.050 . 1 . . . . A 17 HIS H . 36259 1 4 . 1 . 1 2 2 HIS N N 15 116.565 0.050 . 1 . . . . A 17 HIS N . 36259 1 5 . 1 . 1 3 3 ILE H H 1 9.095 0.050 . 1 . . . . A 18 ILE H . 36259 1 6 . 1 . 1 3 3 ILE N N 15 117.531 0.050 . 1 . . . . A 18 ILE N . 36259 1 7 . 1 . 1 4 4 ASN H H 1 9.014 0.050 . 1 . . . . A 19 ASN H . 36259 1 8 . 1 . 1 4 4 ASN N N 15 122.389 0.050 . 1 . . . . A 19 ASN N . 36259 1 9 . 1 . 1 5 5 LEU H H 1 9.090 0.050 . 1 . . . . A 20 LEU H . 36259 1 10 . 1 . 1 5 5 LEU N N 15 123.147 0.050 . 1 . . . . A 20 LEU N . 36259 1 11 . 1 . 1 6 6 LYS H H 1 8.657 0.050 . 1 . . . . A 21 LYS H . 36259 1 12 . 1 . 1 6 6 LYS N N 15 120.496 0.050 . 1 . . . . A 21 LYS N . 36259 1 13 . 1 . 1 7 7 VAL H H 1 9.193 0.050 . 1 . . . . A 22 VAL H . 36259 1 14 . 1 . 1 7 7 VAL N N 15 121.361 0.050 . 1 . . . . A 22 VAL N . 36259 1 15 . 1 . 1 8 8 ALA H H 1 9.249 0.050 . 1 . . . . A 23 ALA H . 36259 1 16 . 1 . 1 8 8 ALA N N 15 133.095 0.050 . 1 . . . . A 23 ALA N . 36259 1 17 . 1 . 1 9 9 GLY H H 1 8.649 0.050 . 1 . . . . A 24 GLY H . 36259 1 18 . 1 . 1 9 9 GLY N N 15 109.935 0.050 . 1 . . . . A 24 GLY N . 36259 1 19 . 1 . 1 10 10 GLN H H 1 9.034 0.050 . 1 . . . . A 25 GLN H . 36259 1 20 . 1 . 1 10 10 GLN N N 15 120.588 0.050 . 1 . . . . A 25 GLN N . 36259 1 21 . 1 . 1 11 11 ASP H H 1 8.335 0.050 . 1 . . . . A 26 ASP H . 36259 1 22 . 1 . 1 11 11 ASP N N 15 117.015 0.050 . 1 . . . . A 26 ASP N . 36259 1 23 . 1 . 1 12 12 GLY H H 1 7.917 0.050 . 1 . . . . A 27 GLY H . 36259 1 24 . 1 . 1 12 12 GLY N N 15 108.382 0.050 . 1 . . . . A 27 GLY N . 36259 1 25 . 1 . 1 13 13 SER H H 1 8.029 0.050 . 1 . . . . A 28 SER H . 36259 1 26 . 1 . 1 13 13 SER N N 15 116.967 0.050 . 1 . . . . A 28 SER N . 36259 1 27 . 1 . 1 14 14 VAL H H 1 8.570 0.050 . 1 . . . . A 29 VAL H . 36259 1 28 . 1 . 1 14 14 VAL N N 15 122.304 0.050 . 1 . . . . A 29 VAL N . 36259 1 29 . 1 . 1 15 15 VAL H H 1 8.674 0.050 . 1 . . . . A 30 VAL H . 36259 1 30 . 1 . 1 15 15 VAL N N 15 127.955 0.050 . 1 . . . . A 30 VAL N . 36259 1 31 . 1 . 1 16 16 GLN H H 1 8.611 0.050 . 1 . . . . A 31 GLN H . 36259 1 32 . 1 . 1 16 16 GLN N N 15 126.583 0.050 . 1 . . . . A 31 GLN N . 36259 1 33 . 1 . 1 17 17 PHE H H 1 9.218 0.050 . 1 . . . . A 32 PHE H . 36259 1 34 . 1 . 1 17 17 PHE N N 15 119.973 0.050 . 1 . . . . A 32 PHE N . 36259 1 35 . 1 . 1 18 18 LYS H H 1 8.462 0.050 . 1 . . . . A 33 LYS H . 36259 1 36 . 1 . 1 18 18 LYS N N 15 122.917 0.050 . 1 . . . . A 33 LYS N . 36259 1 37 . 1 . 1 19 19 ILE H H 1 9.034 0.050 . 1 . . . . A 34 ILE H . 36259 1 38 . 1 . 1 19 19 ILE N N 15 121.663 0.050 . 1 . . . . A 34 ILE N . 36259 1 39 . 1 . 1 20 20 LYS H H 1 8.259 0.050 . 1 . . . . A 35 LYS H . 36259 1 40 . 1 . 1 20 20 LYS N N 15 124.054 0.050 . 1 . . . . A 35 LYS N . 36259 1 41 . 1 . 1 21 21 ARG H H 1 8.169 0.050 . 1 . . . . A 36 ARG H . 36259 1 42 . 1 . 1 21 21 ARG N N 15 118.083 0.050 . 1 . . . . A 36 ARG N . 36259 1 43 . 1 . 1 22 22 HIS H H 1 7.740 0.050 . 1 . . . . A 37 HIS H . 36259 1 44 . 1 . 1 22 22 HIS N N 15 111.132 0.050 . 1 . . . . A 37 HIS N . 36259 1 45 . 1 . 1 23 23 THR H H 1 7.464 0.050 . 1 . . . . A 38 THR H . 36259 1 46 . 1 . 1 23 23 THR N N 15 123.353 0.050 . 1 . . . . A 38 THR N . 36259 1 47 . 1 . 1 25 25 LEU H H 1 9.088 0.050 . 1 . . . . A 40 LEU H . 36259 1 48 . 1 . 1 25 25 LEU N N 15 121.154 0.050 . 1 . . . . A 40 LEU N . 36259 1 49 . 1 . 1 26 26 SER H H 1 8.511 0.050 . 1 . . . . A 41 SER H . 36259 1 50 . 1 . 1 26 26 SER N N 15 116.629 0.050 . 1 . . . . A 41 SER N . 36259 1 51 . 1 . 1 27 27 LYS H H 1 7.772 0.050 . 1 . . . . A 42 LYS H . 36259 1 52 . 1 . 1 27 27 LYS N N 15 118.505 0.050 . 1 . . . . A 42 LYS N . 36259 1 53 . 1 . 1 28 28 LEU H H 1 6.729 0.050 . 1 . . . . A 43 LEU H . 36259 1 54 . 1 . 1 28 28 LEU N N 15 121.078 0.050 . 1 . . . . A 43 LEU N . 36259 1 55 . 1 . 1 29 29 MET H H 1 8.302 0.050 . 1 . . . . A 44 MET H . 36259 1 56 . 1 . 1 29 29 MET N N 15 119.545 0.050 . 1 . . . . A 44 MET N . 36259 1 57 . 1 . 1 30 30 LYS H H 1 8.245 0.050 . 1 . . . . A 45 LYS H . 36259 1 58 . 1 . 1 30 30 LYS N N 15 118.783 0.050 . 1 . . . . A 45 LYS N . 36259 1 59 . 1 . 1 31 31 ALA H H 1 7.455 0.050 . 1 . . . . A 46 ALA H . 36259 1 60 . 1 . 1 31 31 ALA N N 15 121.275 0.050 . 1 . . . . A 46 ALA N . 36259 1 61 . 1 . 1 32 32 TYR H H 1 8.929 0.050 . 1 . . . . A 47 TYR H . 36259 1 62 . 1 . 1 32 32 TYR N N 15 119.374 0.050 . 1 . . . . A 47 TYR N . 36259 1 63 . 1 . 1 33 33 CYS H H 1 8.466 0.050 . 1 . . . . A 48 CYS H . 36259 1 64 . 1 . 1 33 33 CYS N N 15 117.040 0.050 . 1 . . . . A 48 CYS N . 36259 1 65 . 1 . 1 34 34 GLU H H 1 8.349 0.050 . 1 . . . . A 49 GLU H . 36259 1 66 . 1 . 1 34 34 GLU N N 15 118.958 0.050 . 1 . . . . A 49 GLU N . 36259 1 67 . 1 . 1 35 35 ARG H H 1 7.974 0.050 . 1 . . . . A 50 ARG H . 36259 1 68 . 1 . 1 35 35 ARG N N 15 119.569 0.050 . 1 . . . . A 50 ARG N . 36259 1 69 . 1 . 1 36 36 GLN H H 1 7.813 0.050 . 1 . . . . A 51 GLN H . 36259 1 70 . 1 . 1 36 36 GLN N N 15 112.857 0.050 . 1 . . . . A 51 GLN N . 36259 1 71 . 1 . 1 37 37 GLY H H 1 7.751 0.050 . 1 . . . . A 52 GLY H . 36259 1 72 . 1 . 1 37 37 GLY N N 15 109.956 0.050 . 1 . . . . A 52 GLY N . 36259 1 73 . 1 . 1 38 38 LEU H H 1 8.066 0.050 . 1 . . . . A 53 LEU H . 36259 1 74 . 1 . 1 38 38 LEU N N 15 119.132 0.050 . 1 . . . . A 53 LEU N . 36259 1 75 . 1 . 1 39 39 SER H H 1 8.511 0.050 . 1 . . . . A 54 SER H . 36259 1 76 . 1 . 1 39 39 SER N N 15 114.701 0.050 . 1 . . . . A 54 SER N . 36259 1 77 . 1 . 1 40 40 MET H H 1 9.005 0.050 . 1 . . . . A 55 MET H . 36259 1 78 . 1 . 1 40 40 MET N N 15 126.463 0.050 . 1 . . . . A 55 MET N . 36259 1 79 . 1 . 1 41 41 ARG H H 1 8.038 0.050 . 1 . . . . A 56 ARG H . 36259 1 80 . 1 . 1 41 41 ARG N N 15 114.170 0.050 . 1 . . . . A 56 ARG N . 36259 1 81 . 1 . 1 42 42 GLN H H 1 7.841 0.050 . 1 . . . . A 57 GLN H . 36259 1 82 . 1 . 1 42 42 GLN N N 15 115.764 0.050 . 1 . . . . A 57 GLN N . 36259 1 83 . 1 . 1 43 43 ILE H H 1 7.351 0.050 . 1 . . . . A 58 ILE H . 36259 1 84 . 1 . 1 43 43 ILE N N 15 115.124 0.050 . 1 . . . . A 58 ILE N . 36259 1 85 . 1 . 1 44 44 ARG H H 1 8.483 0.050 . 1 . . . . A 59 ARG H . 36259 1 86 . 1 . 1 44 44 ARG N N 15 121.129 0.050 . 1 . . . . A 59 ARG N . 36259 1 87 . 1 . 1 45 45 PHE H H 1 9.105 0.050 . 1 . . . . A 60 PHE H . 36259 1 88 . 1 . 1 45 45 PHE N N 15 120.389 0.050 . 1 . . . . A 60 PHE N . 36259 1 89 . 1 . 1 46 46 ARG H H 1 9.574 0.050 . 1 . . . . A 61 ARG H . 36259 1 90 . 1 . 1 46 46 ARG N N 15 122.203 0.050 . 1 . . . . A 61 ARG N . 36259 1 91 . 1 . 1 47 47 PHE H H 1 9.005 0.050 . 1 . . . . A 62 PHE H . 36259 1 92 . 1 . 1 47 47 PHE N N 15 120.969 0.050 . 1 . . . . A 62 PHE N . 36259 1 93 . 1 . 1 48 48 ASP H H 1 9.438 0.050 . 1 . . . . A 63 ASP H . 36259 1 94 . 1 . 1 48 48 ASP N N 15 132.047 0.050 . 1 . . . . A 63 ASP N . 36259 1 95 . 1 . 1 49 49 GLY H H 1 8.689 0.050 . 1 . . . . A 64 GLY H . 36259 1 96 . 1 . 1 49 49 GLY N N 15 102.605 0.050 . 1 . . . . A 64 GLY N . 36259 1 97 . 1 . 1 50 50 GLN H H 1 7.927 0.050 . 1 . . . . A 65 GLN H . 36259 1 98 . 1 . 1 50 50 GLN N N 15 120.916 0.050 . 1 . . . . A 65 GLN N . 36259 1 99 . 1 . 1 52 52 ILE H H 1 7.915 0.050 . 1 . . . . A 67 ILE H . 36259 1 100 . 1 . 1 52 52 ILE N N 15 120.187 0.050 . 1 . . . . A 67 ILE N . 36259 1 101 . 1 . 1 53 53 ASN H H 1 9.244 0.050 . 1 . . . . A 68 ASN H . 36259 1 102 . 1 . 1 53 53 ASN N N 15 124.958 0.050 . 1 . . . . A 68 ASN N . 36259 1 103 . 1 . 1 54 54 GLU H H 1 9.105 0.050 . 1 . . . . A 69 GLU H . 36259 1 104 . 1 . 1 54 54 GLU N N 15 120.389 0.050 . 1 . . . . A 69 GLU N . 36259 1 105 . 1 . 1 55 55 THR H H 1 7.258 0.050 . 1 . . . . A 70 THR H . 36259 1 106 . 1 . 1 55 55 THR N N 15 101.854 0.050 . 1 . . . . A 70 THR N . 36259 1 107 . 1 . 1 56 56 ASP H H 1 7.561 0.050 . 1 . . . . A 71 ASP H . 36259 1 108 . 1 . 1 56 56 ASP N N 15 123.225 0.050 . 1 . . . . A 71 ASP N . 36259 1 109 . 1 . 1 57 57 THR H H 1 7.255 0.050 . 1 . . . . A 72 THR H . 36259 1 110 . 1 . 1 57 57 THR N N 15 108.604 0.050 . 1 . . . . A 72 THR N . 36259 1 111 . 1 . 1 59 59 ALA H H 1 8.335 0.050 . 1 . . . . A 74 ALA H . 36259 1 112 . 1 . 1 59 59 ALA N N 15 117.015 0.050 . 1 . . . . A 74 ALA N . 36259 1 113 . 1 . 1 60 60 GLN H H 1 7.964 0.050 . 1 . . . . A 75 GLN H . 36259 1 114 . 1 . 1 60 60 GLN N N 15 120.092 0.050 . 1 . . . . A 75 GLN N . 36259 1 115 . 1 . 1 61 61 LEU H H 1 7.400 0.050 . 1 . . . . A 76 LEU H . 36259 1 116 . 1 . 1 61 61 LEU N N 15 116.790 0.050 . 1 . . . . A 76 LEU N . 36259 1 117 . 1 . 1 62 62 GLU H H 1 7.746 0.050 . 1 . . . . A 77 GLU H . 36259 1 118 . 1 . 1 62 62 GLU N N 15 114.436 0.050 . 1 . . . . A 77 GLU N . 36259 1 119 . 1 . 1 63 63 MET H H 1 7.828 0.050 . 1 . . . . A 78 MET H . 36259 1 120 . 1 . 1 63 63 MET N N 15 116.737 0.050 . 1 . . . . A 78 MET N . 36259 1 121 . 1 . 1 64 64 GLU H H 1 9.443 0.050 . 1 . . . . A 79 GLU H . 36259 1 122 . 1 . 1 64 64 GLU N N 15 122.310 0.050 . 1 . . . . A 79 GLU N . 36259 1 123 . 1 . 1 65 65 ASP H H 1 8.433 0.050 . 1 . . . . A 80 ASP H . 36259 1 124 . 1 . 1 65 65 ASP N N 15 117.998 0.050 . 1 . . . . A 80 ASP N . 36259 1 125 . 1 . 1 66 66 GLU H H 1 9.594 0.050 . 1 . . . . A 81 GLU H . 36259 1 126 . 1 . 1 66 66 GLU N N 15 116.721 0.050 . 1 . . . . A 81 GLU N . 36259 1 127 . 1 . 1 67 67 ASP H H 1 8.101 0.050 . 1 . . . . A 82 ASP H . 36259 1 128 . 1 . 1 67 67 ASP N N 15 120.978 0.050 . 1 . . . . A 82 ASP N . 36259 1 129 . 1 . 1 68 68 THR H H 1 8.411 0.050 . 1 . . . . A 83 THR H . 36259 1 130 . 1 . 1 68 68 THR N N 15 113.689 0.050 . 1 . . . . A 83 THR N . 36259 1 131 . 1 . 1 69 69 ILE H H 1 9.490 0.050 . 1 . . . . A 84 ILE H . 36259 1 132 . 1 . 1 69 69 ILE N N 15 127.749 0.050 . 1 . . . . A 84 ILE N . 36259 1 133 . 1 . 1 70 70 ASP H H 1 9.021 0.050 . 1 . . . . A 85 ASP H . 36259 1 134 . 1 . 1 70 70 ASP N N 15 126.785 0.050 . 1 . . . . A 85 ASP N . 36259 1 135 . 1 . 1 71 71 VAL H H 1 7.837 0.050 . 1 . . . . A 86 VAL H . 36259 1 136 . 1 . 1 71 71 VAL N N 15 118.719 0.050 . 1 . . . . A 86 VAL N . 36259 1 137 . 1 . 1 72 72 PHE H H 1 8.640 0.050 . 1 . . . . A 87 PHE H . 36259 1 138 . 1 . 1 72 72 PHE N N 15 124.488 0.050 . 1 . . . . A 87 PHE N . 36259 1 139 . 1 . 1 73 73 GLN H H 1 8.670 0.050 . 1 . . . . A 88 GLN H . 36259 1 140 . 1 . 1 73 73 GLN N N 15 121.499 0.050 . 1 . . . . A 88 GLN N . 36259 1 141 . 1 . 1 74 74 GLN H H 1 8.455 0.050 . 1 . . . . A 89 GLN H . 36259 1 142 . 1 . 1 74 74 GLN N N 15 123.470 0.050 . 1 . . . . A 89 GLN N . 36259 1 stop_ save_