data_52578 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52578 _Entry.Title ; Relaxation data of PHDvC5HCH of NSD3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-06 _Entry.Accession_date 2024-08-06 _Entry.Last_release_date 2024-08-06 _Entry.Original_release_date 2024-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Andrea Berardi . . . . 52578 2 Giacomo Quilici . . . . 52578 3 Giovanna Musco . . . . 52578 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 52578 heteronucl_T1_relaxation 1 52578 heteronucl_T2_relaxation 1 52578 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 81 52578 'T2 relaxation values' 81 52578 'heteronuclear NOE values' 84 52578 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 . . 2024-10-25 . original BMRB . 52578 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52576 '15N relaxation rates of PHDvC5HCH tandem domain of NSD2' 52578 BMRB 52577 'Relaxation data of PHDvC5HCH of NSD1' 52578 PDB 4gnd . 52578 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52578 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The C-terminal PHDVC5HCH tandem domain of NSD2 is a combinatorial reader of unmodified H3K4 and tri-methylated H3K27 that regulates transcription of cell adhesion genes in multiple myeloma ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Andrea Berardi . . . . 52578 1 2 Charlotte 'Leonie Kaestner' . . . . 52578 1 3 Michela Ghitti . . . . 52578 1 4 Giacomo Quilici . . . . 52578 1 5 Paolo Cocomazzi . . . . 52578 1 6 Jianping Li . . . . 52578 1 7 Federico Ballabio . . . . 52578 1 8 Chiara Zucchelli . . . . 52578 1 9 Stefan Knapp . . . . 52578 1 10 Jonathan Licht . D. . . 52578 1 11 Giovanna Musco . . . . 52578 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'nsd3, histone binding, phd finger' 52578 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52578 _Assembly.ID 1 _Assembly.Name 'PHDvC5HCH domain of NSD3' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PHDvC5HCH domain of NSD3' 1 $entity_1 . . yes native no no . . . 52578 1 2 'ZINC ION, 1' 2 $entity_ZN . . no native no no . . . 52578 1 3 'ZINC ION, 2' 2 $entity_ZN . . no native no no . . . 52578 1 4 'ZINC ION, 3' 2 $entity_ZN . . no native no no . . . 52578 1 5 'ZINC ION, 4' 2 $entity_ZN . . no native no no . . . 52578 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 coordination single . 1 . 1 CYS 28 28 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 2 coordination single . 1 . 1 CYS 33 33 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 3 coordination single . 1 . 1 CYS 54 54 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 4 coordination single . 1 . 1 CYS 16 16 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 5 coordination single . 1 . 1 CYS 19 19 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 6 coordination single . 1 . 1 HIS 38 38 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 7 coordination single . 1 . 1 CYS 41 41 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 8 coordination single . 1 . 1 CYS 70 70 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 9 coordination single . 1 . 1 CYS 73 73 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 10 coordination single . 1 . 1 HIS 75 75 NE2 . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 11 coordination single . 1 . 1 CYS 96 96 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 12 coordination single . 1 . 1 CYS 59 59 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 13 coordination single . 1 . 1 CYS 62 62 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 14 coordination single . 1 . 1 CYS 78 78 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 15 coordination single . 1 . 1 HIS 81 81 NE2 . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52578 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 4gnd . . X-ray . . . 52578 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 . 52578 1 2 1 3 . 52578 1 3 1 4 . 52578 1 4 1 5 . 52578 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52578 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SRKIKTEPKQMHEDYCFQCG DGGELVMCDKKDCPKAYHLL CLNLTQPPYGKWECPWHQCD ECSSAAVSFCEFCPHSFCKD HEKGALVPSALEGRLCCSEH DPMAP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '2-85 (R1310-P1413)' _Entity.Polymer_author_seq_details 'The N-terminal Serine does not correspond to the natural sequence' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'PHDvC5HCH of NSD3' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes uniprot Q9BZ95 . nsd3 . . . . . . . . . . . . . . 52578 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'the domain is a H3K9me3 binding domain' 52578 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 . SER . 52578 1 2 . ARG . 52578 1 3 . LYS . 52578 1 4 . ILE . 52578 1 5 . LYS . 52578 1 6 . THR . 52578 1 7 . GLU . 52578 1 8 . PRO . 52578 1 9 . LYS . 52578 1 10 . GLN . 52578 1 11 . MET . 52578 1 12 . HIS . 52578 1 13 . GLU . 52578 1 14 . ASP . 52578 1 15 . TYR . 52578 1 16 . CYS . 52578 1 17 . PHE . 52578 1 18 . GLN . 52578 1 19 . CYS . 52578 1 20 . GLY . 52578 1 21 . ASP . 52578 1 22 . GLY . 52578 1 23 . GLY . 52578 1 24 . GLU . 52578 1 25 . LEU . 52578 1 26 . VAL . 52578 1 27 . MET . 52578 1 28 . CYS . 52578 1 29 . ASP . 52578 1 30 . LYS . 52578 1 31 . LYS . 52578 1 32 . ASP . 52578 1 33 . CYS . 52578 1 34 . PRO . 52578 1 35 . LYS . 52578 1 36 . ALA . 52578 1 37 . TYR . 52578 1 38 . HIS . 52578 1 39 . LEU . 52578 1 40 . LEU . 52578 1 41 . CYS . 52578 1 42 . LEU . 52578 1 43 . ASN . 52578 1 44 . LEU . 52578 1 45 . THR . 52578 1 46 . GLN . 52578 1 47 . PRO . 52578 1 48 . PRO . 52578 1 49 . TYR . 52578 1 50 . GLY . 52578 1 51 . LYS . 52578 1 52 . TRP . 52578 1 53 . GLU . 52578 1 54 . CYS . 52578 1 55 . PRO . 52578 1 56 . TRP . 52578 1 57 . HIS . 52578 1 58 . GLN . 52578 1 59 . CYS . 52578 1 60 . ASP . 52578 1 61 . GLU . 52578 1 62 . CYS . 52578 1 63 . SER . 52578 1 64 . SER . 52578 1 65 . ALA . 52578 1 66 . ALA . 52578 1 67 . VAL . 52578 1 68 . SER . 52578 1 69 . PHE . 52578 1 70 . CYS . 52578 1 71 . GLU . 52578 1 72 . PHE . 52578 1 73 . CYS . 52578 1 74 . PRO . 52578 1 75 . HIS . 52578 1 76 . SER . 52578 1 77 . PHE . 52578 1 78 . CYS . 52578 1 79 . LYS . 52578 1 80 . ASP . 52578 1 81 . HIS . 52578 1 82 . GLU . 52578 1 83 . LYS . 52578 1 84 . GLY . 52578 1 85 . ALA . 52578 1 86 . LEU . 52578 1 87 . VAL . 52578 1 88 . PRO . 52578 1 89 . SER . 52578 1 90 . ALA . 52578 1 91 . LEU . 52578 1 92 . GLU . 52578 1 93 . GLY . 52578 1 94 . ARG . 52578 1 95 . LEU . 52578 1 96 . CYS . 52578 1 97 . CYS . 52578 1 98 . SER . 52578 1 99 . GLU . 52578 1 100 . HIS . 52578 1 101 . ASP . 52578 1 102 . PRO . 52578 1 103 . MET . 52578 1 104 . ALA . 52578 1 105 . PRO . 52578 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52578 1 . ARG 2 2 52578 1 . LYS 3 3 52578 1 . ILE 4 4 52578 1 . LYS 5 5 52578 1 . THR 6 6 52578 1 . GLU 7 7 52578 1 . PRO 8 8 52578 1 . LYS 9 9 52578 1 . GLN 10 10 52578 1 . MET 11 11 52578 1 . HIS 12 12 52578 1 . GLU 13 13 52578 1 . ASP 14 14 52578 1 . TYR 15 15 52578 1 . CYS 16 16 52578 1 . PHE 17 17 52578 1 . GLN 18 18 52578 1 . CYS 19 19 52578 1 . GLY 20 20 52578 1 . ASP 21 21 52578 1 . GLY 22 22 52578 1 . GLY 23 23 52578 1 . GLU 24 24 52578 1 . LEU 25 25 52578 1 . VAL 26 26 52578 1 . MET 27 27 52578 1 . CYS 28 28 52578 1 . ASP 29 29 52578 1 . LYS 30 30 52578 1 . LYS 31 31 52578 1 . ASP 32 32 52578 1 . CYS 33 33 52578 1 . PRO 34 34 52578 1 . LYS 35 35 52578 1 . ALA 36 36 52578 1 . TYR 37 37 52578 1 . HIS 38 38 52578 1 . LEU 39 39 52578 1 . LEU 40 40 52578 1 . CYS 41 41 52578 1 . LEU 42 42 52578 1 . ASN 43 43 52578 1 . LEU 44 44 52578 1 . THR 45 45 52578 1 . GLN 46 46 52578 1 . PRO 47 47 52578 1 . PRO 48 48 52578 1 . TYR 49 49 52578 1 . GLY 50 50 52578 1 . LYS 51 51 52578 1 . TRP 52 52 52578 1 . GLU 53 53 52578 1 . CYS 54 54 52578 1 . PRO 55 55 52578 1 . TRP 56 56 52578 1 . HIS 57 57 52578 1 . GLN 58 58 52578 1 . CYS 59 59 52578 1 . ASP 60 60 52578 1 . GLU 61 61 52578 1 . CYS 62 62 52578 1 . SER 63 63 52578 1 . SER 64 64 52578 1 . ALA 65 65 52578 1 . ALA 66 66 52578 1 . VAL 67 67 52578 1 . SER 68 68 52578 1 . PHE 69 69 52578 1 . CYS 70 70 52578 1 . GLU 71 71 52578 1 . PHE 72 72 52578 1 . CYS 73 73 52578 1 . PRO 74 74 52578 1 . HIS 75 75 52578 1 . SER 76 76 52578 1 . PHE 77 77 52578 1 . CYS 78 78 52578 1 . LYS 79 79 52578 1 . ASP 80 80 52578 1 . HIS 81 81 52578 1 . GLU 82 82 52578 1 . LYS 83 83 52578 1 . GLY 84 84 52578 1 . ALA 85 85 52578 1 . LEU 86 86 52578 1 . VAL 87 87 52578 1 . PRO 88 88 52578 1 . SER 89 89 52578 1 . ALA 90 90 52578 1 . LEU 91 91 52578 1 . GLU 92 92 52578 1 . GLY 93 93 52578 1 . ARG 94 94 52578 1 . LEU 95 95 52578 1 . CYS 96 96 52578 1 . CYS 97 97 52578 1 . SER 98 98 52578 1 . GLU 99 99 52578 1 . HIS 100 100 52578 1 . ASP 101 101 52578 1 . PRO 102 102 52578 1 . MET 103 103 52578 1 . ALA 104 104 52578 1 . PRO 105 105 52578 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52578 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 52578 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 52578 2 ZN 'Three letter code' 52578 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 1 ZN $chem_comp_ZN 52578 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52578 _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 . . . . . . . . . . . . . 52578 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52578 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli bl21 . . plasmid . . 'into petM11' . . . 52578 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 52578 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 52578 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52578 ZN [Zn++] SMILES CACTVS 3.341 52578 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52578 ZN [Zn+2] SMILES ACDLabs 10.04 52578 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52578 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52578 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 52578 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52578 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52578 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52578 _Sample.ID 1 _Sample.Name 'PHDvC5HCH of NSD3' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM in 20 mM NaH2PO4/Na2HPO4, pH 6.3, 150 mM NaCl, 1 mM TCEP, 10 mM ZnCl2 supplied with 0.15 mM 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS) and D2O (10% v/v). ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PHDvC5HCH of NSD2' '[U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 52578 1 2 ZnCl2 'natural abundance' . . 2 $entity_ZN . . 10 . . mM . . . . 52578 1 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 52578 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52578 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52578 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52578 _Sample_condition_list.ID 1 _Sample_condition_list.Name pH6.3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 52578 1 pH 6.3 . pH 52578 1 pressure 1 . atm 52578 1 temperature 295 . K 52578 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52578 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52578 1 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 52578 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details 'tci cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52578 _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 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52578 1 2 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52578 1 3 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52578 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 52578 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name HetNOE_NSD3 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '1H-15N heteronoe' . . . 52578 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 52578 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 ILE N N 15 . 1 1 4 4 ILE H H 1 -0.2521496329 0.023298273 . . . . . . . . . . 52578 1 2 . 1 1 5 5 LYS N N 15 . 1 1 5 5 LYS H H 1 -0.1624686527 0.022639927 . . . . . . . . . . 52578 1 3 . 1 1 7 7 GLU N N 15 . 1 1 7 7 GLU H H 1 0.018366786 0.0242788149 . . . . . . . . . . 52578 1 4 . 1 1 12 12 HIS N N 15 . 1 1 12 12 HIS H H 1 0.1229457127 0.0197628663 . . . . . . . . . . 52578 1 5 . 1 1 13 13 GLU N N 15 . 1 1 13 13 GLU H H 1 0.7045051102 0.1485822303 . . . . . . . . . . 52578 1 6 . 1 1 14 14 ASP N N 15 . 1 1 14 14 ASP H H 1 0.6850008025 0.0832861705 . . . . . . . . . . 52578 1 7 . 1 1 15 15 TYR N N 15 . 1 1 15 15 TYR H H 1 0.8212458061 0.0793023048 . . . . . . . . . . 52578 1 8 . 1 1 16 16 CYS N N 15 . 1 1 16 16 CYS H H 1 0.7166665479 0.091016095 . . . . . . . . . . 52578 1 9 . 1 1 17 17 PHE N N 15 . 1 1 17 17 PHE H H 1 0.8345095566 0.1507042239 . . . . . . . . . . 52578 1 10 . 1 1 18 18 GLN N N 15 . 1 1 18 18 GLN H H 1 0.7994505008 0.1098974876 . . . . . . . . . . 52578 1 11 . 1 1 19 19 CYS N N 15 . 1 1 19 19 CYS H H 1 0.6617696396 0.0870480462 . . . . . . . . . . 52578 1 12 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.7825681124 0.0838961451 . . . . . . . . . . 52578 1 13 . 1 1 21 21 ASP N N 15 . 1 1 21 21 ASP H H 1 0.7918283696 0.0862135188 . . . . . . . . . . 52578 1 14 . 1 1 22 22 GLY N N 15 . 1 1 22 22 GLY H H 1 0.804561136 0.0846906484 . . . . . . . . . . 52578 1 15 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.7832352057 0.0739708105 . . . . . . . . . . 52578 1 16 . 1 1 24 24 GLU N N 15 . 1 1 24 24 GLU H H 1 0.7182270945 0.0596035804 . . . . . . . . . . 52578 1 17 . 1 1 25 25 LEU N N 15 . 1 1 25 25 LEU H H 1 0.7943865737 0.0866090364 . . . . . . . . . . 52578 1 18 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.8704869195 0.1477809134 . . . . . . . . . . 52578 1 19 . 1 1 27 27 MET N N 15 . 1 1 27 27 MET H H 1 0.870261092 0.1091484909 . . . . . . . . . . 52578 1 20 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.785489813 0.1191102762 . . . . . . . . . . 52578 1 21 . 1 1 31 31 LYS N N 15 . 1 1 31 31 LYS H H 1 0.8508506321 0.0850742735 . . . . . . . . . . 52578 1 22 . 1 1 32 32 ASP N N 15 . 1 1 32 32 ASP H H 1 0.7447603435 0.1222917636 . . . . . . . . . . 52578 1 23 . 1 1 33 33 CYS N N 15 . 1 1 33 33 CYS H H 1 0.8647918452 0.090702978 . . . . . . . . . . 52578 1 24 . 1 1 35 35 LYS N N 15 . 1 1 35 35 LYS H H 1 0.8112700997 0.1149624272 . . . . . . . . . . 52578 1 25 . 1 1 36 36 ALA N N 15 . 1 1 36 36 ALA H H 1 0.7828016897 0.1165298333 . . . . . . . . . . 52578 1 26 . 1 1 37 37 TYR N N 15 . 1 1 37 37 TYR H H 1 0.8419936185 0.1295478351 . . . . . . . . . . 52578 1 27 . 1 1 38 38 HIS N N 15 . 1 1 38 38 HIS H H 1 0.8339047491 0.1498791586 . . . . . . . . . . 52578 1 28 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.7608120386 0.0787710009 . . . . . . . . . . 52578 1 29 . 1 1 40 40 LEU N N 15 . 1 1 40 40 LEU H H 1 0.7971586708 0.0769296992 . . . . . . . . . . 52578 1 30 . 1 1 41 41 CYS N N 15 . 1 1 41 41 CYS H H 1 0.7523036044 0.0926950679 . . . . . . . . . . 52578 1 31 . 1 1 42 42 LEU N N 15 . 1 1 42 42 LEU H H 1 0.7315871848 0.0871860176 . . . . . . . . . . 52578 1 32 . 1 1 43 43 ASN N N 15 . 1 1 43 43 ASN H H 1 0.6948952992 0.0739152245 . . . . . . . . . . 52578 1 33 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.7291655773 0.0712489372 . . . . . . . . . . 52578 1 34 . 1 1 45 45 THR N N 15 . 1 1 45 45 THR H H 1 0.5768729289 0.0626216491 . . . . . . . . . . 52578 1 35 . 1 1 46 46 GLN N N 15 . 1 1 46 46 GLN H H 1 0.6575441073 0.044945726 . . . . . . . . . . 52578 1 36 . 1 1 49 49 TYR N N 15 . 1 1 49 49 TYR H H 1 0.525789373 0.0518885116 . . . . . . . . . . 52578 1 37 . 1 1 50 50 GLY N N 15 . 1 1 50 50 GLY H H 1 0.4083893485 0.0355733438 . . . . . . . . . . 52578 1 38 . 1 1 51 51 LYS N N 15 . 1 1 51 51 LYS H H 1 0.6041418161 0.0463471905 . . . . . . . . . . 52578 1 39 . 1 1 52 52 TRP N N 15 . 1 1 52 52 TRP H H 1 0.6827408658 0.5556357076 . . . . . . . . . . 52578 1 40 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.8639938549 0.3413285614 . . . . . . . . . . 52578 1 41 . 1 1 54 54 CYS N N 15 . 1 1 54 54 CYS H H 1 0.8220195693 0.1438916783 . . . . . . . . . . 52578 1 42 . 1 1 57 57 HIS N N 15 . 1 1 57 57 HIS H H 1 0.7868067656 0.0928967093 . . . . . . . . . . 52578 1 43 . 1 1 58 58 GLN N N 15 . 1 1 58 58 GLN H H 1 0.8233091815 0.1011187296 . . . . . . . . . . 52578 1 44 . 1 1 59 59 CYS N N 15 . 1 1 59 59 CYS H H 1 0.7644446085 0.1045105681 . . . . . . . . . . 52578 1 45 . 1 1 60 60 ASP N N 15 . 1 1 60 60 ASP H H 1 0.7184776677 0.141043059 . . . . . . . . . . 52578 1 46 . 1 1 61 61 GLU N N 15 . 1 1 61 61 GLU H H 1 0.7817097691 0.1354729955 . . . . . . . . . . 52578 1 47 . 1 1 62 62 CYS N N 15 . 1 1 62 62 CYS H H 1 0.8037986477 0.0885070694 . . . . . . . . . . 52578 1 48 . 1 1 63 63 SER N N 15 . 1 1 63 63 SER H H 1 0.7896266449 0.1360350558 . . . . . . . . . . 52578 1 49 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.7235290441 0.0974570829 . . . . . . . . . . 52578 1 50 . 1 1 65 65 ALA N N 15 . 1 1 65 65 ALA H H 1 0.7975827385 0.0652039504 . . . . . . . . . . 52578 1 51 . 1 1 66 66 ALA N N 15 . 1 1 66 66 ALA H H 1 0.8150714257 0.1264407103 . . . . . . . . . . 52578 1 52 . 1 1 67 67 VAL N N 15 . 1 1 67 67 VAL H H 1 0.7976288484 0.2162765523 . . . . . . . . . . 52578 1 53 . 1 1 68 68 SER N N 15 . 1 1 68 68 SER H H 1 0.7587198452 0.1072781501 . . . . . . . . . . 52578 1 54 . 1 1 70 70 CYS N N 15 . 1 1 70 70 CYS H H 1 0.8321451446 0.1856794971 . . . . . . . . . . 52578 1 55 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.8032716179 0.1776592868 . . . . . . . . . . 52578 1 56 . 1 1 72 72 PHE N N 15 . 1 1 72 72 PHE H H 1 0.8474205334 0.2067735876 . . . . . . . . . . 52578 1 57 . 1 1 73 73 CYS N N 15 . 1 1 73 73 CYS H H 1 0.8069275389 0.1035451313 . . . . . . . . . . 52578 1 58 . 1 1 75 75 HIS N N 15 . 1 1 75 75 HIS H H 1 0.8531066199 0.0944606664 . . . . . . . . . . 52578 1 59 . 1 1 76 76 SER N N 15 . 1 1 76 76 SER H H 1 0.8532157119 0.1473154573 . . . . . . . . . . 52578 1 60 . 1 1 77 77 PHE N N 15 . 1 1 77 77 PHE H H 1 0.8110370124 0.1477346206 . . . . . . . . . . 52578 1 61 . 1 1 78 78 CYS N N 15 . 1 1 78 78 CYS H H 1 0.8456447999 0.2116857116 . . . . . . . . . . 52578 1 62 . 1 1 79 79 LYS N N 15 . 1 1 79 79 LYS H H 1 0.7445114623 0.0982595042 . . . . . . . . . . 52578 1 63 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 0.7616962086 0.1036110268 . . . . . . . . . . 52578 1 64 . 1 1 81 81 HIS N N 15 . 1 1 81 81 HIS H H 1 0.6732370101 0.0848106131 . . . . . . . . . . 52578 1 65 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 0.7871060883 0.0997866926 . . . . . . . . . . 52578 1 66 . 1 1 83 83 LYS N N 15 . 1 1 83 83 LYS H H 1 0.7693518081 0.0834105368 . . . . . . . . . . 52578 1 67 . 1 1 84 84 GLY N N 15 . 1 1 84 84 GLY H H 1 0.7227578176 0.1257811807 . . . . . . . . . . 52578 1 68 . 1 1 85 85 ALA N N 15 . 1 1 85 85 ALA H H 1 0.7556327315 0.093604392 . . . . . . . . . . 52578 1 69 . 1 1 86 86 LEU N N 15 . 1 1 86 86 LEU H H 1 0.7861981316 0.1043978733 . . . . . . . . . . 52578 1 70 . 1 1 87 87 VAL N N 15 . 1 1 87 87 VAL H H 1 0.8726124974 0.1836527346 . . . . . . . . . . 52578 1 71 . 1 1 89 89 SER N N 15 . 1 1 89 89 SER H H 1 0.7339976765 0.1239202096 . . . . . . . . . . 52578 1 72 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 0.8881188511 0.1421407923 . . . . . . . . . . 52578 1 73 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.8258753559 0.1398481168 . . . . . . . . . . 52578 1 74 . 1 1 93 93 GLY N N 15 . 1 1 93 93 GLY H H 1 0.6946827086 0.1058622666 . . . . . . . . . . 52578 1 75 . 1 1 94 94 ARG N N 15 . 1 1 94 94 ARG H H 1 0.7619754427 0.1095309764 . . . . . . . . . . 52578 1 76 . 1 1 95 95 LEU N N 15 . 1 1 95 95 LEU H H 1 0.6867978099 0.1433982499 . . . . . . . . . . 52578 1 77 . 1 1 96 96 CYS N N 15 . 1 1 96 96 CYS H H 1 0.8548280027 0.1910845432 . . . . . . . . . . 52578 1 78 . 1 1 97 97 CYS N N 15 . 1 1 97 97 CYS H H 1 0.9976218137 0.2838131609 . . . . . . . . . . 52578 1 79 . 1 1 98 98 SER N N 15 . 1 1 98 98 SER H H 1 0.9074810387 0.1511848445 . . . . . . . . . . 52578 1 80 . 1 1 99 99 GLU N N 15 . 1 1 99 99 GLU H H 1 0.8513828155 0.1056535071 . . . . . . . . . . 52578 1 81 . 1 1 100 100 HIS N N 15 . 1 1 100 100 HIS H H 1 0.76607494 0.1128350616 . . . . . . . . . . 52578 1 82 . 1 1 101 101 ASP N N 15 . 1 1 101 101 ASP H H 1 0.8438921855 0.1683090673 . . . . . . . . . . 52578 1 83 . 1 1 103 103 MET N N 15 . 1 1 103 103 MET H H 1 0.7179165111 0.1123083177 . . . . . . . . . . 52578 1 84 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.7347993045 0.1086134240 . . . . . . . . . . 52578 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 52578 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name R1_NSD3 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 'T1/R1 relaxation' . . . 52578 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 52578 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 ILE N N 15 1.417 0.005 . . . . . 52578 1 2 . 1 1 5 5 LYS N N 15 1.524 0.015 . . . . . 52578 1 3 . 1 1 7 7 GLU N N 15 1.500 0.012 . . . . . 52578 1 4 . 1 1 12 12 HIS N N 15 1.429 0.015 . . . . . 52578 1 5 . 1 1 13 13 GLU N N 15 1.417 0.030 . . . . . 52578 1 6 . 1 1 14 14 ASP N N 15 1.306 0.015 . . . . . 52578 1 7 . 1 1 15 15 TYR N N 15 1.422 0.006 . . . . . 52578 1 8 . 1 1 17 17 PHE N N 15 1.415 0.004 . . . . . 52578 1 9 . 1 1 18 18 GLN N N 15 1.270 0.001 . . . . . 52578 1 10 . 1 1 19 19 CYS N N 15 1.259 0.011 . . . . . 52578 1 11 . 1 1 20 20 GLY N N 15 1.424 0.009 . . . . . 52578 1 12 . 1 1 21 21 ASP N N 15 1.440 0.001 . . . . . 52578 1 13 . 1 1 22 22 GLY N N 15 1.305 0.015 . . . . . 52578 1 14 . 1 1 23 23 GLY N N 15 1.328 0.006 . . . . . 52578 1 15 . 1 1 24 24 GLU N N 15 1.321 0.004 . . . . . 52578 1 16 . 1 1 25 25 LEU N N 15 1.238 0.008 . . . . . 52578 1 17 . 1 1 26 26 VAL N N 15 1.281 0.008 . . . . . 52578 1 18 . 1 1 27 27 MET N N 15 1.294 0.004 . . . . . 52578 1 19 . 1 1 30 30 LYS N N 15 1.434 0.008 . . . . . 52578 1 20 . 1 1 31 31 LYS N N 15 1.419 0.007 . . . . . 52578 1 21 . 1 1 32 32 ASP N N 15 1.255 0.011 . . . . . 52578 1 22 . 1 1 33 33 CYS N N 15 1.333 0.006 . . . . . 52578 1 23 . 1 1 35 35 LYS N N 15 1.449 0.005 . . . . . 52578 1 24 . 1 1 36 36 ALA N N 15 1.267 0.020 . . . . . 52578 1 25 . 1 1 37 37 TYR N N 15 1.271 0.010 . . . . . 52578 1 26 . 1 1 38 38 HIS N N 15 1.154 0.021 . . . . . 52578 1 27 . 1 1 39 39 LEU N N 15 1.303 0.001 . . . . . 52578 1 28 . 1 1 40 40 LEU N N 15 1.357 0.007 . . . . . 52578 1 29 . 1 1 41 41 CYS N N 15 1.236 0.011 . . . . . 52578 1 30 . 1 1 42 42 LEU N N 15 1.215 0.012 . . . . . 52578 1 31 . 1 1 43 43 ASN N N 15 1.410 0.004 . . . . . 52578 1 32 . 1 1 44 44 LEU N N 15 1.366 0.008 . . . . . 52578 1 33 . 1 1 45 45 THR N N 15 1.418 0.012 . . . . . 52578 1 34 . 1 1 46 46 GLN N N 15 1.307 0.004 . . . . . 52578 1 35 . 1 1 49 49 TYR N N 15 1.244 0.003 . . . . . 52578 1 36 . 1 1 50 50 GLY N N 15 1.329 0.006 . . . . . 52578 1 37 . 1 1 51 51 LYS N N 15 1.252 0.003 . . . . . 52578 1 38 . 1 1 54 54 CYS N N 15 1.277 0.024 . . . . . 52578 1 39 . 1 1 57 57 HIS N N 15 1.302 0.021 . . . . . 52578 1 40 . 1 1 58 58 GLN N N 15 1.426 0.009 . . . . . 52578 1 41 . 1 1 59 59 CYS N N 15 1.344 0.009 . . . . . 52578 1 42 . 1 1 60 60 ASP N N 15 1.465 0.009 . . . . . 52578 1 43 . 1 1 61 61 GLU N N 15 1.359 0.007 . . . . . 52578 1 44 . 1 1 62 62 CYS N N 15 1.290 0.015 . . . . . 52578 1 45 . 1 1 63 63 SER N N 15 1.400 0.015 . . . . . 52578 1 46 . 1 1 64 64 SER N N 15 1.307 0.006 . . . . . 52578 1 47 . 1 1 65 65 ALA N N 15 1.367 0.007 . . . . . 52578 1 48 . 1 1 66 66 ALA N N 15 1.332 0.004 . . . . . 52578 1 49 . 1 1 67 67 VAL N N 15 1.239 0.006 . . . . . 52578 1 50 . 1 1 68 68 SER N N 15 1.252 0.009 . . . . . 52578 1 51 . 1 1 70 70 CYS N N 15 1.458 0.020 . . . . . 52578 1 52 . 1 1 71 71 GLU N N 15 1.236 0.012 . . . . . 52578 1 53 . 1 1 72 72 PHE N N 15 1.318 0.039 . . . . . 52578 1 54 . 1 1 73 73 CYS N N 15 1.468 0.021 . . . . . 52578 1 55 . 1 1 75 75 HIS N N 15 1.418 0.016 . . . . . 52578 1 56 . 1 1 76 76 SER N N 15 1.341 0.003 . . . . . 52578 1 57 . 1 1 77 77 PHE N N 15 1.231 0.026 . . . . . 52578 1 58 . 1 1 78 78 CYS N N 15 1.326 0.034 . . . . . 52578 1 59 . 1 1 79 79 LYS N N 15 1.289 0.003 . . . . . 52578 1 60 . 1 1 80 80 ASP N N 15 1.314 0.012 . . . . . 52578 1 61 . 1 1 81 81 HIS N N 15 1.193 0.002 . . . . . 52578 1 62 . 1 1 82 82 GLU N N 15 1.383 0.006 . . . . . 52578 1 63 . 1 1 83 83 LYS N N 15 1.517 0.002 . . . . . 52578 1 64 . 1 1 84 84 GLY N N 15 1.322 0.020 . . . . . 52578 1 65 . 1 1 85 85 ALA N N 15 1.443 0.007 . . . . . 52578 1 66 . 1 1 86 86 LEU N N 15 1.344 0.011 . . . . . 52578 1 67 . 1 1 87 87 VAL N N 15 1.402 0.003 . . . . . 52578 1 68 . 1 1 88 88 PRO N N 15 1.300 0.005 . . . . . 52578 1 69 . 1 1 89 89 SER N N 15 1.469 0.008 . . . . . 52578 1 70 . 1 1 90 90 ALA N N 15 1.352 0.013 . . . . . 52578 1 71 . 1 1 91 91 LEU N N 15 1.405 0.012 . . . . . 52578 1 72 . 1 1 92 92 GLU N N 15 1.438 0.017 . . . . . 52578 1 73 . 1 1 93 93 GLY N N 15 1.315 0.003 . . . . . 52578 1 74 . 1 1 94 94 ARG N N 15 1.320 0.005 . . . . . 52578 1 75 . 1 1 95 95 LEU N N 15 1.239 0.074 . . . . . 52578 1 76 . 1 1 96 96 CYS N N 15 1.447 0.044 . . . . . 52578 1 77 . 1 1 97 97 CYS N N 15 1.446 0.018 . . . . . 52578 1 78 . 1 1 98 98 SER N N 15 1.260 0.007 . . . . . 52578 1 79 . 1 1 99 99 GLU N N 15 1.321 0.015 . . . . . 52578 1 80 . 1 1 100 100 HIS N N 15 1.375 0.036 . . . . . 52578 1 81 . 1 1 101 101 ASP N N 15 1.278 0.005 . . . . . 52578 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 52578 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name R2_NSD3 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving and temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 3 'T2/R2 relaxation' . . . 52578 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52578 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 ILE N N 15 3.046 0.024 . . . . . . . 52578 1 2 . 1 1 5 5 LYS N N 15 3.319 0.033 . . . . . . . 52578 1 3 . 1 1 7 7 GLU N N 15 3.868 0.046 . . . . . . . 52578 1 4 . 1 1 12 12 HIS N N 15 4.426 0.052 . . . . . . . 52578 1 5 . 1 1 13 13 GLU N N 15 11.452 0.291 . . . . . . . 52578 1 6 . 1 1 14 14 ASP N N 15 10.170 0.226 . . . . . . . 52578 1 7 . 1 1 15 15 TYR N N 15 10.490 0.235 . . . . . . . 52578 1 8 . 1 1 17 17 PHE N N 15 11.966 0.155 . . . . . . . 52578 1 9 . 1 1 18 18 GLN N N 15 11.229 0.118 . . . . . . . 52578 1 10 . 1 1 19 19 CYS N N 15 8.644 0.105 . . . . . . . 52578 1 11 . 1 1 20 20 GLY N N 15 10.522 0.072 . . . . . . . 52578 1 12 . 1 1 21 21 ASP N N 15 10.786 0.011 . . . . . . . 52578 1 13 . 1 1 22 22 GLY N N 15 9.337 0.068 . . . . . . . 52578 1 14 . 1 1 23 23 GLY N N 15 9.431 0.053 . . . . . . . 52578 1 15 . 1 1 24 24 GLU N N 15 8.591 0.004 . . . . . . . 52578 1 16 . 1 1 25 25 LEU N N 15 10.336 0.084 . . . . . . . 52578 1 17 . 1 1 26 26 VAL N N 15 14.327 0.537 . . . . . . . 52578 1 18 . 1 1 27 27 MET N N 15 10.381 0.113 . . . . . . . 52578 1 19 . 1 1 30 30 LYS N N 15 10.363 0.075 . . . . . . . 52578 1 20 . 1 1 31 31 LYS N N 15 10.461 0.125 . . . . . . . 52578 1 21 . 1 1 32 32 ASP N N 15 13.790 0.067 . . . . . . . 52578 1 22 . 1 1 33 33 CYS N N 15 10.253 0.162 . . . . . . . 52578 1 23 . 1 1 35 35 LYS N N 15 11.450 0.044 . . . . . . . 52578 1 24 . 1 1 36 36 ALA N N 15 11.705 0.209 . . . . . . . 52578 1 25 . 1 1 37 37 TYR N N 15 10.058 0.242 . . . . . . . 52578 1 26 . 1 1 38 38 HIS N N 15 11.283 0.360 . . . . . . . 52578 1 27 . 1 1 39 39 LEU N N 15 11.532 0.069 . . . . . . . 52578 1 28 . 1 1 40 40 LEU N N 15 11.813 0.035 . . . . . . . 52578 1 29 . 1 1 41 41 CYS N N 15 11.248 0.086 . . . . . . . 52578 1 30 . 1 1 42 42 LEU N N 15 11.034 0.198 . . . . . . . 52578 1 31 . 1 1 43 43 ASN N N 15 11.271 0.134 . . . . . . . 52578 1 32 . 1 1 44 44 LEU N N 15 10.485 0.074 . . . . . . . 52578 1 33 . 1 1 45 45 THR N N 15 8.628 0.068 . . . . . . . 52578 1 34 . 1 1 46 46 GLN N N 15 9.409 0.025 . . . . . . . 52578 1 35 . 1 1 49 49 TYR N N 15 8.363 0.070 . . . . . . . 52578 1 36 . 1 1 50 50 GLY N N 15 6.274 0.048 . . . . . . . 52578 1 37 . 1 1 51 51 LYS N N 15 7.790 0.090 . . . . . . . 52578 1 38 . 1 1 54 54 CYS N N 15 9.483 0.078 . . . . . . . 52578 1 39 . 1 1 57 57 HIS N N 15 11.344 0.242 . . . . . . . 52578 1 40 . 1 1 58 58 GLN N N 15 11.184 0.112 . . . . . . . 52578 1 41 . 1 1 59 59 CYS N N 15 10.228 0.225 . . . . . . . 52578 1 42 . 1 1 60 60 ASP N N 15 11.171 0.242 . . . . . . . 52578 1 43 . 1 1 61 61 GLU N N 15 11.347 0.180 . . . . . . . 52578 1 44 . 1 1 62 62 CYS N N 15 10.592 0.262 . . . . . . . 52578 1 45 . 1 1 63 63 SER N N 15 10.545 0.418 . . . . . . . 52578 1 46 . 1 1 64 64 SER N N 15 11.085 0.205 . . . . . . . 52578 1 47 . 1 1 65 65 ALA N N 15 9.888 0.068 . . . . . . . 52578 1 48 . 1 1 66 66 ALA N N 15 11.468 0.087 . . . . . . . 52578 1 49 . 1 1 67 67 VAL N N 15 9.994 0.110 . . . . . . . 52578 1 50 . 1 1 68 68 SER N N 15 10.864 0.153 . . . . . . . 52578 1 51 . 1 1 70 70 CYS N N 15 10.808 0.115 . . . . . . . 52578 1 52 . 1 1 71 71 GLU N N 15 10.384 0.163 . . . . . . . 52578 1 53 . 1 1 72 72 PHE N N 15 11.447 0.380 . . . . . . . 52578 1 54 . 1 1 73 73 CYS N N 15 10.969 0.126 . . . . . . . 52578 1 55 . 1 1 75 75 HIS N N 15 10.931 0.028 . . . . . . . 52578 1 56 . 1 1 76 76 SER N N 15 11.274 0.300 . . . . . . . 52578 1 57 . 1 1 77 77 PHE N N 15 10.069 0.314 . . . . . . . 52578 1 58 . 1 1 78 78 CYS N N 15 11.259 0.148 . . . . . . . 52578 1 59 . 1 1 79 79 LYS N N 15 10.983 0.161 . . . . . . . 52578 1 60 . 1 1 80 80 ASP N N 15 11.340 0.124 . . . . . . . 52578 1 61 . 1 1 81 81 HIS N N 15 10.983 0.119 . . . . . . . 52578 1 62 . 1 1 82 82 GLU N N 15 10.858 0.031 . . . . . . . 52578 1 63 . 1 1 83 83 LYS N N 15 10.607 0.077 . . . . . . . 52578 1 64 . 1 1 84 84 GLY N N 15 9.565 0.101 . . . . . . . 52578 1 65 . 1 1 85 85 ALA N N 15 10.321 0.137 . . . . . . . 52578 1 66 . 1 1 86 86 LEU N N 15 10.272 0.215 . . . . . . . 52578 1 67 . 1 1 87 87 VAL N N 15 10.461 0.336 . . . . . . . 52578 1 68 . 1 1 89 89 SER N N 15 10.596 0.135 . . . . . . . 52578 1 69 . 1 1 90 90 ALA N N 15 11.553 0.073 . . . . . . . 52578 1 70 . 1 1 91 91 LEU N N 15 11.535 0.359 . . . . . . . 52578 1 71 . 1 1 93 93 GLY N N 15 10.552 0.182 . . . . . . . 52578 1 72 . 1 1 94 94 ARG N N 15 11.156 0.169 . . . . . . . 52578 1 73 . 1 1 95 95 LEU N N 15 10.303 0.083 . . . . . . . 52578 1 74 . 1 1 96 96 CYS N N 15 12.317 0.268 . . . . . . . 52578 1 75 . 1 1 97 97 CYS N N 15 13.009 0.322 . . . . . . . 52578 1 76 . 1 1 98 98 SER N N 15 12.108 0.105 . . . . . . . 52578 1 77 . 1 1 99 99 GLU N N 15 12.347 0.298 . . . . . . . 52578 1 78 . 1 1 100 100 HIS N N 15 9.9667 0.092 . . . . . . . 52578 1 79 . 1 1 101 101 ASP N N 15 10.978 0.167 . . . . . . . 52578 1 80 . 1 1 103 103 MET N N 15 11.230 0.340 . . . . . . . 52578 1 81 . 1 1 104 104 ALA N N 15 10.305 0.043 . . . . . . . 52578 1 stop_ save_