data_52889 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52889 _Entry.Title ; NCA, NCO, DARR_20ms of H4 in a tetrasome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-01 _Entry.Accession_date 2025-02-01 _Entry.Last_release_date 2025-02-03 _Entry.Original_release_date 2025-02-03 _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 solid-state _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 'NCA, NCO peak list and raw data, DARR_20ms raw data of H4 in a tetrasome' _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 Xiangyan Shi . . . . 52889 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52889 spectral_peak_list 2 52889 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 52889 '15N chemical shifts' 39 52889 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 . . 2025-11-18 . original BMRB . 52889 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52889 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40304183 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Histone tetrasome dynamics affects chromatin transcription ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 53 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 gkaf356 _Citation.Page_last gkaf356 _Citation.Year 2025 _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 X. Shi . . . . 52889 1 2 A.S. Fedulova . . . . 52889 1 3 E.Y. Kotova . . . . 52889 1 4 N.V. Maluchenko . . . . 52889 1 5 G.A. Armeev . . . . 52889 1 6 Q. Chen . . . . 52889 1 7 C. Prasanna . . . . 52889 1 8 A.L. Sivkina . . . . 52889 1 9 A.V. Feofanov . . . . 52889 1 10 M.P. Kirpichnikov . . . . 52889 1 11 L. Nordenskold . . . . 52889 1 12 A.K. Shaytan . . . . 52889 1 13 V.M. Studitsky . . . . 52889 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52889 _Assembly.ID 1 _Assembly.Name '145bp tetrasome' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human histone H4' 1 $entity_1 . . yes native no no . . . 52889 1 2 'human histone H3' 2 $entity_2 . . no native no no . . . 52889 1 3 '145 bp DNA' 3 $entity_3 . . no native no no . . . 52889 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52889 _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 ; MSGRGKGGKGLGKGGAKRHR KVLRDNIQGITKPAIRRLAR RGGVKRISGLIYEETRGVLK VFLENVIRDAVTYTEHAKRK TVTAMDVVYALKRQGRTLYG FGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 0 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Histone H4' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 52889 1 2 1 SER . 52889 1 3 2 GLY . 52889 1 4 3 ARG . 52889 1 5 4 GLY . 52889 1 6 5 LYS . 52889 1 7 6 GLY . 52889 1 8 7 GLY . 52889 1 9 8 LYS . 52889 1 10 9 GLY . 52889 1 11 10 LEU . 52889 1 12 11 GLY . 52889 1 13 12 LYS . 52889 1 14 13 GLY . 52889 1 15 14 GLY . 52889 1 16 15 ALA . 52889 1 17 16 LYS . 52889 1 18 17 ARG . 52889 1 19 18 HIS . 52889 1 20 19 ARG . 52889 1 21 20 LYS . 52889 1 22 21 VAL . 52889 1 23 22 LEU . 52889 1 24 23 ARG . 52889 1 25 24 ASP . 52889 1 26 25 ASN . 52889 1 27 26 ILE . 52889 1 28 27 GLN . 52889 1 29 28 GLY . 52889 1 30 29 ILE . 52889 1 31 30 THR . 52889 1 32 31 LYS . 52889 1 33 32 PRO . 52889 1 34 33 ALA . 52889 1 35 34 ILE . 52889 1 36 35 ARG . 52889 1 37 36 ARG . 52889 1 38 37 LEU . 52889 1 39 38 ALA . 52889 1 40 39 ARG . 52889 1 41 40 ARG . 52889 1 42 41 GLY . 52889 1 43 42 GLY . 52889 1 44 43 VAL . 52889 1 45 44 LYS . 52889 1 46 45 ARG . 52889 1 47 46 ILE . 52889 1 48 47 SER . 52889 1 49 48 GLY . 52889 1 50 49 LEU . 52889 1 51 50 ILE . 52889 1 52 51 TYR . 52889 1 53 52 GLU . 52889 1 54 53 GLU . 52889 1 55 54 THR . 52889 1 56 55 ARG . 52889 1 57 56 GLY . 52889 1 58 57 VAL . 52889 1 59 58 LEU . 52889 1 60 59 LYS . 52889 1 61 60 VAL . 52889 1 62 61 PHE . 52889 1 63 62 LEU . 52889 1 64 63 GLU . 52889 1 65 64 ASN . 52889 1 66 65 VAL . 52889 1 67 66 ILE . 52889 1 68 67 ARG . 52889 1 69 68 ASP . 52889 1 70 69 ALA . 52889 1 71 70 VAL . 52889 1 72 71 THR . 52889 1 73 72 TYR . 52889 1 74 73 THR . 52889 1 75 74 GLU . 52889 1 76 75 HIS . 52889 1 77 76 ALA . 52889 1 78 77 LYS . 52889 1 79 78 ARG . 52889 1 80 79 LYS . 52889 1 81 80 THR . 52889 1 82 81 VAL . 52889 1 83 82 THR . 52889 1 84 83 ALA . 52889 1 85 84 MET . 52889 1 86 85 ASP . 52889 1 87 86 VAL . 52889 1 88 87 VAL . 52889 1 89 88 TYR . 52889 1 90 89 ALA . 52889 1 91 90 LEU . 52889 1 92 91 LYS . 52889 1 93 92 ARG . 52889 1 94 93 GLN . 52889 1 95 94 GLY . 52889 1 96 95 ARG . 52889 1 97 96 THR . 52889 1 98 97 LEU . 52889 1 99 98 TYR . 52889 1 100 99 GLY . 52889 1 101 100 PHE . 52889 1 102 101 GLY . 52889 1 103 102 GLY . 52889 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 . MET 1 1 52889 1 . SER 2 2 52889 1 . GLY 3 3 52889 1 . ARG 4 4 52889 1 . GLY 5 5 52889 1 . LYS 6 6 52889 1 . GLY 7 7 52889 1 . GLY 8 8 52889 1 . LYS 9 9 52889 1 . GLY 10 10 52889 1 . LEU 11 11 52889 1 . GLY 12 12 52889 1 . LYS 13 13 52889 1 . GLY 14 14 52889 1 . GLY 15 15 52889 1 . ALA 16 16 52889 1 . LYS 17 17 52889 1 . ARG 18 18 52889 1 . HIS 19 19 52889 1 . ARG 20 20 52889 1 . LYS 21 21 52889 1 . VAL 22 22 52889 1 . LEU 23 23 52889 1 . ARG 24 24 52889 1 . ASP 25 25 52889 1 . ASN 26 26 52889 1 . ILE 27 27 52889 1 . GLN 28 28 52889 1 . GLY 29 29 52889 1 . ILE 30 30 52889 1 . THR 31 31 52889 1 . LYS 32 32 52889 1 . PRO 33 33 52889 1 . ALA 34 34 52889 1 . ILE 35 35 52889 1 . ARG 36 36 52889 1 . ARG 37 37 52889 1 . LEU 38 38 52889 1 . ALA 39 39 52889 1 . ARG 40 40 52889 1 . ARG 41 41 52889 1 . GLY 42 42 52889 1 . GLY 43 43 52889 1 . VAL 44 44 52889 1 . LYS 45 45 52889 1 . ARG 46 46 52889 1 . ILE 47 47 52889 1 . SER 48 48 52889 1 . GLY 49 49 52889 1 . LEU 50 50 52889 1 . ILE 51 51 52889 1 . TYR 52 52 52889 1 . GLU 53 53 52889 1 . GLU 54 54 52889 1 . THR 55 55 52889 1 . ARG 56 56 52889 1 . GLY 57 57 52889 1 . VAL 58 58 52889 1 . LEU 59 59 52889 1 . LYS 60 60 52889 1 . VAL 61 61 52889 1 . PHE 62 62 52889 1 . LEU 63 63 52889 1 . GLU 64 64 52889 1 . ASN 65 65 52889 1 . VAL 66 66 52889 1 . ILE 67 67 52889 1 . ARG 68 68 52889 1 . ASP 69 69 52889 1 . ALA 70 70 52889 1 . VAL 71 71 52889 1 . THR 72 72 52889 1 . TYR 73 73 52889 1 . THR 74 74 52889 1 . GLU 75 75 52889 1 . HIS 76 76 52889 1 . ALA 77 77 52889 1 . LYS 78 78 52889 1 . ARG 79 79 52889 1 . LYS 80 80 52889 1 . THR 81 81 52889 1 . VAL 82 82 52889 1 . THR 83 83 52889 1 . ALA 84 84 52889 1 . MET 85 85 52889 1 . ASP 86 86 52889 1 . VAL 87 87 52889 1 . VAL 88 88 52889 1 . TYR 89 89 52889 1 . ALA 90 90 52889 1 . LEU 91 91 52889 1 . LYS 92 92 52889 1 . ARG 93 93 52889 1 . GLN 94 94 52889 1 . GLY 95 95 52889 1 . ARG 96 96 52889 1 . THR 97 97 52889 1 . LEU 98 98 52889 1 . TYR 99 99 52889 1 . GLY 100 100 52889 1 . PHE 101 101 52889 1 . GLY 102 102 52889 1 . GLY 103 103 52889 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52889 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MARTKQTARKSTGGKAPRKQ LATKAARKSAPATGGVKKPH RYRPGTVALREIRRYQKSTE LLIRKLPFQRLVREIAQDFK TDLRFQSSAVMALQEACEAY LVGLFEDTNLCAIHAKRVTI MPKDIQLARRIRGERA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 0 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment 'Histone H3' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52889 2 2 . ALA . 52889 2 3 . ARG . 52889 2 4 . THR . 52889 2 5 . LYS . 52889 2 6 . GLN . 52889 2 7 . THR . 52889 2 8 . ALA . 52889 2 9 . ARG . 52889 2 10 . LYS . 52889 2 11 . SER . 52889 2 12 . THR . 52889 2 13 . GLY . 52889 2 14 . GLY . 52889 2 15 . LYS . 52889 2 16 . ALA . 52889 2 17 . PRO . 52889 2 18 . ARG . 52889 2 19 . LYS . 52889 2 20 . GLN . 52889 2 21 . LEU . 52889 2 22 . ALA . 52889 2 23 . THR . 52889 2 24 . LYS . 52889 2 25 . ALA . 52889 2 26 . ALA . 52889 2 27 . ARG . 52889 2 28 . LYS . 52889 2 29 . SER . 52889 2 30 . ALA . 52889 2 31 . PRO . 52889 2 32 . ALA . 52889 2 33 . THR . 52889 2 34 . GLY . 52889 2 35 . GLY . 52889 2 36 . VAL . 52889 2 37 . LYS . 52889 2 38 . LYS . 52889 2 39 . PRO . 52889 2 40 . HIS . 52889 2 41 . ARG . 52889 2 42 . TYR . 52889 2 43 . ARG . 52889 2 44 . PRO . 52889 2 45 . GLY . 52889 2 46 . THR . 52889 2 47 . VAL . 52889 2 48 . ALA . 52889 2 49 . LEU . 52889 2 50 . ARG . 52889 2 51 . GLU . 52889 2 52 . ILE . 52889 2 53 . ARG . 52889 2 54 . ARG . 52889 2 55 . TYR . 52889 2 56 . GLN . 52889 2 57 . LYS . 52889 2 58 . SER . 52889 2 59 . THR . 52889 2 60 . GLU . 52889 2 61 . LEU . 52889 2 62 . LEU . 52889 2 63 . ILE . 52889 2 64 . ARG . 52889 2 65 . LYS . 52889 2 66 . LEU . 52889 2 67 . PRO . 52889 2 68 . PHE . 52889 2 69 . GLN . 52889 2 70 . ARG . 52889 2 71 . LEU . 52889 2 72 . VAL . 52889 2 73 . ARG . 52889 2 74 . GLU . 52889 2 75 . ILE . 52889 2 76 . ALA . 52889 2 77 . GLN . 52889 2 78 . ASP . 52889 2 79 . PHE . 52889 2 80 . LYS . 52889 2 81 . THR . 52889 2 82 . ASP . 52889 2 83 . LEU . 52889 2 84 . ARG . 52889 2 85 . PHE . 52889 2 86 . GLN . 52889 2 87 . SER . 52889 2 88 . SER . 52889 2 89 . ALA . 52889 2 90 . VAL . 52889 2 91 . MET . 52889 2 92 . ALA . 52889 2 93 . LEU . 52889 2 94 . GLN . 52889 2 95 . GLU . 52889 2 96 . ALA . 52889 2 97 . CYS . 52889 2 98 . GLU . 52889 2 99 . ALA . 52889 2 100 . TYR . 52889 2 101 . LEU . 52889 2 102 . VAL . 52889 2 103 . GLY . 52889 2 104 . LEU . 52889 2 105 . PHE . 52889 2 106 . GLU . 52889 2 107 . ASP . 52889 2 108 . THR . 52889 2 109 . ASN . 52889 2 110 . LEU . 52889 2 111 . CYS . 52889 2 112 . ALA . 52889 2 113 . ILE . 52889 2 114 . HIS . 52889 2 115 . ALA . 52889 2 116 . LYS . 52889 2 117 . ARG . 52889 2 118 . VAL . 52889 2 119 . THR . 52889 2 120 . ILE . 52889 2 121 . MET . 52889 2 122 . PRO . 52889 2 123 . LYS . 52889 2 124 . ASP . 52889 2 125 . ILE . 52889 2 126 . GLN . 52889 2 127 . LEU . 52889 2 128 . ALA . 52889 2 129 . ARG . 52889 2 130 . ARG . 52889 2 131 . ILE . 52889 2 132 . ARG . 52889 2 133 . GLY . 52889 2 134 . GLU . 52889 2 135 . ARG . 52889 2 136 . ALA . 52889 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 . MET 1 1 52889 2 . ALA 2 2 52889 2 . ARG 3 3 52889 2 . THR 4 4 52889 2 . LYS 5 5 52889 2 . GLN 6 6 52889 2 . THR 7 7 52889 2 . ALA 8 8 52889 2 . ARG 9 9 52889 2 . LYS 10 10 52889 2 . SER 11 11 52889 2 . THR 12 12 52889 2 . GLY 13 13 52889 2 . GLY 14 14 52889 2 . LYS 15 15 52889 2 . ALA 16 16 52889 2 . PRO 17 17 52889 2 . ARG 18 18 52889 2 . LYS 19 19 52889 2 . GLN 20 20 52889 2 . LEU 21 21 52889 2 . ALA 22 22 52889 2 . THR 23 23 52889 2 . LYS 24 24 52889 2 . ALA 25 25 52889 2 . ALA 26 26 52889 2 . ARG 27 27 52889 2 . LYS 28 28 52889 2 . SER 29 29 52889 2 . ALA 30 30 52889 2 . PRO 31 31 52889 2 . ALA 32 32 52889 2 . THR 33 33 52889 2 . GLY 34 34 52889 2 . GLY 35 35 52889 2 . VAL 36 36 52889 2 . LYS 37 37 52889 2 . LYS 38 38 52889 2 . PRO 39 39 52889 2 . HIS 40 40 52889 2 . ARG 41 41 52889 2 . TYR 42 42 52889 2 . ARG 43 43 52889 2 . PRO 44 44 52889 2 . GLY 45 45 52889 2 . THR 46 46 52889 2 . VAL 47 47 52889 2 . ALA 48 48 52889 2 . LEU 49 49 52889 2 . ARG 50 50 52889 2 . GLU 51 51 52889 2 . ILE 52 52 52889 2 . ARG 53 53 52889 2 . ARG 54 54 52889 2 . TYR 55 55 52889 2 . GLN 56 56 52889 2 . LYS 57 57 52889 2 . SER 58 58 52889 2 . THR 59 59 52889 2 . GLU 60 60 52889 2 . LEU 61 61 52889 2 . LEU 62 62 52889 2 . ILE 63 63 52889 2 . ARG 64 64 52889 2 . LYS 65 65 52889 2 . LEU 66 66 52889 2 . PRO 67 67 52889 2 . PHE 68 68 52889 2 . GLN 69 69 52889 2 . ARG 70 70 52889 2 . LEU 71 71 52889 2 . VAL 72 72 52889 2 . ARG 73 73 52889 2 . GLU 74 74 52889 2 . ILE 75 75 52889 2 . ALA 76 76 52889 2 . GLN 77 77 52889 2 . ASP 78 78 52889 2 . PHE 79 79 52889 2 . LYS 80 80 52889 2 . THR 81 81 52889 2 . ASP 82 82 52889 2 . LEU 83 83 52889 2 . ARG 84 84 52889 2 . PHE 85 85 52889 2 . GLN 86 86 52889 2 . SER 87 87 52889 2 . SER 88 88 52889 2 . ALA 89 89 52889 2 . VAL 90 90 52889 2 . MET 91 91 52889 2 . ALA 92 92 52889 2 . LEU 93 93 52889 2 . GLN 94 94 52889 2 . GLU 95 95 52889 2 . ALA 96 96 52889 2 . CYS 97 97 52889 2 . GLU 98 98 52889 2 . ALA 99 99 52889 2 . TYR 100 100 52889 2 . LEU 101 101 52889 2 . VAL 102 102 52889 2 . GLY 103 103 52889 2 . LEU 104 104 52889 2 . PHE 105 105 52889 2 . GLU 106 106 52889 2 . ASP 107 107 52889 2 . THR 108 108 52889 2 . ASN 109 109 52889 2 . LEU 110 110 52889 2 . CYS 111 111 52889 2 . ALA 112 112 52889 2 . ILE 113 113 52889 2 . HIS 114 114 52889 2 . ALA 115 115 52889 2 . LYS 116 116 52889 2 . ARG 117 117 52889 2 . VAL 118 118 52889 2 . THR 119 119 52889 2 . ILE 120 120 52889 2 . MET 121 121 52889 2 . PRO 122 122 52889 2 . LYS 123 123 52889 2 . ASP 124 124 52889 2 . ILE 125 125 52889 2 . GLN 126 126 52889 2 . LEU 127 127 52889 2 . ALA 128 128 52889 2 . ARG 129 129 52889 2 . ARG 130 130 52889 2 . ILE 131 131 52889 2 . ARG 132 132 52889 2 . GLY 133 133 52889 2 . GLU 134 134 52889 2 . ARG 135 135 52889 2 . ALA 136 136 52889 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 52889 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATCAGAATCCCGGTGCCGAG GCCGCTCAATTGGTCGTAGA CAGCTCTAGCACCGCTTAAA CGCACGTACGCGCTGTCCCC CGCGTTTTAACCGCCAAGGG GATTACTCCCTAGTCTCCAG GCACGTGTCAGATATATACA TCGAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment '145 bp DNA' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA . 52889 3 2 . DT . 52889 3 3 . DC . 52889 3 4 . DA . 52889 3 5 . DG . 52889 3 6 . DA . 52889 3 7 . DA . 52889 3 8 . DT . 52889 3 9 . DC . 52889 3 10 . DC . 52889 3 11 . DC . 52889 3 12 . DG . 52889 3 13 . DG . 52889 3 14 . DT . 52889 3 15 . DG . 52889 3 16 . DC . 52889 3 17 . DC . 52889 3 18 . DG . 52889 3 19 . DA . 52889 3 20 . DG . 52889 3 21 . DG . 52889 3 22 . DC . 52889 3 23 . DC . 52889 3 24 . DG . 52889 3 25 . DC . 52889 3 26 . DT . 52889 3 27 . DC . 52889 3 28 . DA . 52889 3 29 . DA . 52889 3 30 . DT . 52889 3 31 . DT . 52889 3 32 . DG . 52889 3 33 . DG . 52889 3 34 . DT . 52889 3 35 . DC . 52889 3 36 . DG . 52889 3 37 . DT . 52889 3 38 . DA . 52889 3 39 . DG . 52889 3 40 . DA . 52889 3 41 . DC . 52889 3 42 . DA . 52889 3 43 . DG . 52889 3 44 . DC . 52889 3 45 . DT . 52889 3 46 . DC . 52889 3 47 . DT . 52889 3 48 . DA . 52889 3 49 . DG . 52889 3 50 . DC . 52889 3 51 . DA . 52889 3 52 . DC . 52889 3 53 . DC . 52889 3 54 . DG . 52889 3 55 . DC . 52889 3 56 . DT . 52889 3 57 . DT . 52889 3 58 . DA . 52889 3 59 . DA . 52889 3 60 . DA . 52889 3 61 . DC . 52889 3 62 . DG . 52889 3 63 . DC . 52889 3 64 . DA . 52889 3 65 . DC . 52889 3 66 . DG . 52889 3 67 . DT . 52889 3 68 . DA . 52889 3 69 . DC . 52889 3 70 . DG . 52889 3 71 . DC . 52889 3 72 . DG . 52889 3 73 . DC . 52889 3 74 . DT . 52889 3 75 . DG . 52889 3 76 . DT . 52889 3 77 . DC . 52889 3 78 . DC . 52889 3 79 . DC . 52889 3 80 . DC . 52889 3 81 . DC . 52889 3 82 . DG . 52889 3 83 . DC . 52889 3 84 . DG . 52889 3 85 . DT . 52889 3 86 . DT . 52889 3 87 . DT . 52889 3 88 . DT . 52889 3 89 . DA . 52889 3 90 . DA . 52889 3 91 . DC . 52889 3 92 . DC . 52889 3 93 . DG . 52889 3 94 . DC . 52889 3 95 . DC . 52889 3 96 . DA . 52889 3 97 . DA . 52889 3 98 . DG . 52889 3 99 . DG . 52889 3 100 . DG . 52889 3 101 . DG . 52889 3 102 . DA . 52889 3 103 . DT . 52889 3 104 . DT . 52889 3 105 . DA . 52889 3 106 . DC . 52889 3 107 . DT . 52889 3 108 . DC . 52889 3 109 . DC . 52889 3 110 . DC . 52889 3 111 . DT . 52889 3 112 . DA . 52889 3 113 . DG . 52889 3 114 . DT . 52889 3 115 . DC . 52889 3 116 . DT . 52889 3 117 . DC . 52889 3 118 . DC . 52889 3 119 . DA . 52889 3 120 . DG . 52889 3 121 . DG . 52889 3 122 . DC . 52889 3 123 . DA . 52889 3 124 . DC . 52889 3 125 . DG . 52889 3 126 . DT . 52889 3 127 . DG . 52889 3 128 . DT . 52889 3 129 . DC . 52889 3 130 . DA . 52889 3 131 . DG . 52889 3 132 . DA . 52889 3 133 . DT . 52889 3 134 . DA . 52889 3 135 . DT . 52889 3 136 . DA . 52889 3 137 . DT . 52889 3 138 . DA . 52889 3 139 . DC . 52889 3 140 . DA . 52889 3 141 . DT . 52889 3 142 . DC . 52889 3 143 . DG . 52889 3 144 . DA . 52889 3 145 . DT . 52889 3 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 . DA 1 1 52889 3 . DT 2 2 52889 3 . DC 3 3 52889 3 . DA 4 4 52889 3 . DG 5 5 52889 3 . DA 6 6 52889 3 . DA 7 7 52889 3 . DT 8 8 52889 3 . DC 9 9 52889 3 . DC 10 10 52889 3 . DC 11 11 52889 3 . DG 12 12 52889 3 . DG 13 13 52889 3 . DT 14 14 52889 3 . DG 15 15 52889 3 . DC 16 16 52889 3 . DC 17 17 52889 3 . DG 18 18 52889 3 . DA 19 19 52889 3 . DG 20 20 52889 3 . DG 21 21 52889 3 . DC 22 22 52889 3 . DC 23 23 52889 3 . DG 24 24 52889 3 . DC 25 25 52889 3 . DT 26 26 52889 3 . DC 27 27 52889 3 . DA 28 28 52889 3 . DA 29 29 52889 3 . DT 30 30 52889 3 . DT 31 31 52889 3 . DG 32 32 52889 3 . DG 33 33 52889 3 . DT 34 34 52889 3 . DC 35 35 52889 3 . DG 36 36 52889 3 . DT 37 37 52889 3 . DA 38 38 52889 3 . DG 39 39 52889 3 . DA 40 40 52889 3 . DC 41 41 52889 3 . DA 42 42 52889 3 . DG 43 43 52889 3 . DC 44 44 52889 3 . DT 45 45 52889 3 . DC 46 46 52889 3 . DT 47 47 52889 3 . DA 48 48 52889 3 . DG 49 49 52889 3 . DC 50 50 52889 3 . DA 51 51 52889 3 . DC 52 52 52889 3 . DC 53 53 52889 3 . DG 54 54 52889 3 . DC 55 55 52889 3 . DT 56 56 52889 3 . DT 57 57 52889 3 . DA 58 58 52889 3 . DA 59 59 52889 3 . DA 60 60 52889 3 . DC 61 61 52889 3 . DG 62 62 52889 3 . DC 63 63 52889 3 . DA 64 64 52889 3 . DC 65 65 52889 3 . DG 66 66 52889 3 . DT 67 67 52889 3 . DA 68 68 52889 3 . DC 69 69 52889 3 . DG 70 70 52889 3 . DC 71 71 52889 3 . DG 72 72 52889 3 . DC 73 73 52889 3 . DT 74 74 52889 3 . DG 75 75 52889 3 . DT 76 76 52889 3 . DC 77 77 52889 3 . DC 78 78 52889 3 . DC 79 79 52889 3 . DC 80 80 52889 3 . DC 81 81 52889 3 . DG 82 82 52889 3 . DC 83 83 52889 3 . DG 84 84 52889 3 . DT 85 85 52889 3 . DT 86 86 52889 3 . DT 87 87 52889 3 . DT 88 88 52889 3 . DA 89 89 52889 3 . DA 90 90 52889 3 . DC 91 91 52889 3 . DC 92 92 52889 3 . DG 93 93 52889 3 . DC 94 94 52889 3 . DC 95 95 52889 3 . DA 96 96 52889 3 . DA 97 97 52889 3 . DG 98 98 52889 3 . DG 99 99 52889 3 . DG 100 100 52889 3 . DG 101 101 52889 3 . DA 102 102 52889 3 . DT 103 103 52889 3 . DT 104 104 52889 3 . DA 105 105 52889 3 . DC 106 106 52889 3 . DT 107 107 52889 3 . DC 108 108 52889 3 . DC 109 109 52889 3 . DC 110 110 52889 3 . DT 111 111 52889 3 . DA 112 112 52889 3 . DG 113 113 52889 3 . DT 114 114 52889 3 . DC 115 115 52889 3 . DT 116 116 52889 3 . DC 117 117 52889 3 . DC 118 118 52889 3 . DA 119 119 52889 3 . DG 120 120 52889 3 . DG 121 121 52889 3 . DC 122 122 52889 3 . DA 123 123 52889 3 . DC 124 124 52889 3 . DG 125 125 52889 3 . DT 126 126 52889 3 . DG 127 127 52889 3 . DT 128 128 52889 3 . DC 129 129 52889 3 . DA 130 130 52889 3 . DG 131 131 52889 3 . DA 132 132 52889 3 . DT 133 133 52889 3 . DA 134 134 52889 3 . DT 135 135 52889 3 . DA 136 136 52889 3 . DT 137 137 52889 3 . DA 138 138 52889 3 . DC 139 139 52889 3 . DA 140 140 52889 3 . DT 141 141 52889 3 . DC 142 142 52889 3 . DG 143 143 52889 3 . DA 144 144 52889 3 . DT 145 145 52889 3 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 52889 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52889 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52889 1 3 3 $entity_3 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52889 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 52889 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PET-3a . . . 52889 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PET-3a . . . 52889 1 3 3 $entity_3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PUC19 . . . 52889 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52889 _Sample.ID 1 _Sample.Name tetrasome _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system H2O _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 'Histone H4' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 5 . . '% w/w' . . . . 52889 1 2 'Histone H3' 'natural abundance' . . 2 $entity_2 . . 6.4 . . '% w/w' . . . . 52889 1 3 '145 bp DNA' 'natural abundance' . . 3 $entity_3 . . 18.6 . . '% w/w' . . . . 52889 1 4 H2O 'natural abundance' . . . . . . 70 . . '% w/w' . . . . 52889 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 52889 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'solid-state NMR experimental condition' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 52889 1 pH 7.5 . pH 52889 1 pressure 1 . atm 52889 1 temperature 12 . K 52889 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52889 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52889 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 52889 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Advance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52889 _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 NCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52889 1 2 '2D NCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52889 1 3 '2D DARR' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52889 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D NCA' exp206atoc_H4Tetrasome_June21_NCA.fid . 'Time-domain (raw spectral data)' . . 52889 1 2 '2D NCO' exp263atoc_H4Tetrasome_June21_NCO.fid . 'Time-domain (raw spectral data)' . . 52889 1 3 '2D DARR' exp272atob_145Tetrasome_H4_June21_CCDarr_20ms.fid . 'Time-domain (raw spectral data)' . . 52889 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52889 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'referenced with adamantine using DSS scale' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52889 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52889 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 52889 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NCA' . . . 52889 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52889 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 29 29 GLY C C 13 174.162 0.000 . 1 . . . . . 28 G C . 52889 1 2 . 1 . 1 30 30 ILE C C 13 174.921 0.000 . 1 . . . . . 29 I C . 52889 1 3 . 1 . 1 30 30 ILE N N 15 122.265 0.000 . 1 . . . . . 29 I N . 52889 1 4 . 1 . 1 31 31 THR C C 13 174.219 0.000 . 1 . . . . . 30 T C . 52889 1 5 . 1 . 1 31 31 THR CA C 13 62.258 0.000 . 1 . . . . . 30 T CA . 52889 1 6 . 1 . 1 31 31 THR N N 15 115.091 0.038 . 1 . . . . . 30 T N . 52889 1 7 . 1 . 1 32 32 LYS C C 13 175.593 0.000 . 1 . . . . . 31 K C . 52889 1 8 . 1 . 1 32 32 LYS CA C 13 61.407 0.000 . 1 . . . . . 31 K CA . 52889 1 9 . 1 . 1 32 32 LYS N N 15 119.275 0.073 . 1 . . . . . 31 K N . 52889 1 10 . 1 . 1 33 33 PRO CA C 13 66.137 0.000 . 1 . . . . . 32 P CA . 52889 1 11 . 1 . 1 33 33 PRO N N 15 134.121 0.020 . 1 . . . . . 32 P N . 52889 1 12 . 1 . 1 34 34 ALA CA C 13 55.878 0.000 . 1 . . . . . 33 A CA . 52889 1 13 . 1 . 1 34 34 ALA N N 15 120.174 0.000 . 1 . . . . . 33 A N . 52889 1 14 . 1 . 1 37 37 ARG CA C 13 60.953 0.000 . 1 . . . . . 36 R CA . 52889 1 15 . 1 . 1 37 37 ARG N N 15 117.702 0.000 . 1 . . . . . 36 R N . 52889 1 16 . 1 . 1 39 39 ALA C C 13 180.501 0.000 . 1 . . . . . 38 A C . 52889 1 17 . 1 . 1 39 39 ALA CA C 13 55.415 0.000 . 1 . . . . . 38 A CA . 52889 1 18 . 1 . 1 39 39 ALA N N 15 120.450 0.000 . 1 . . . . . 38 A N . 52889 1 19 . 1 . 1 40 40 ARG N N 15 118.537 0.000 . 1 . . . . . 39 R N . 52889 1 20 . 1 . 1 41 41 ARG C C 13 177.846 0.000 . 1 . . . . . 40 R C . 52889 1 21 . 1 . 1 42 42 GLY C C 13 172.283 0.000 . 1 . . . . . 41 G C . 52889 1 22 . 1 . 1 42 42 GLY CA C 13 45.688 0.000 . 1 . . . . . 41 G CA . 52889 1 23 . 1 . 1 42 42 GLY N N 15 106.602 0.013 . 1 . . . . . 41 G N . 52889 1 24 . 1 . 1 43 43 GLY C C 13 173.831 0.000 . 1 . . . . . 42 G C . 52889 1 25 . 1 . 1 43 43 GLY CA C 13 45.144 0.000 . 1 . . . . . 42 G CA . 52889 1 26 . 1 . 1 43 43 GLY N N 15 105.389 0.015 . 1 . . . . . 42 G N . 52889 1 27 . 1 . 1 44 44 VAL C C 13 176.414 0.218 . 1 . . . . . 43 V C . 52889 1 28 . 1 . 1 44 44 VAL CA C 13 63.138 0.000 . 1 . . . . . 43 V CA . 52889 1 29 . 1 . 1 44 44 VAL N N 15 120.551 0.013 . 1 . . . . . 43 V N . 52889 1 30 . 1 . 1 45 45 LYS CA C 13 57.599 0.000 . 6 . . . . . 44 K CA . 52889 1 31 . 1 . 1 45 45 LYS N N 15 126.462 0.052 . 6 . . . . . 44 K N . 52889 1 32 . 1 . 1 46 46 ARG C C 13 174.321 0.000 . 1 . . . . . 45 R C . 52889 1 33 . 1 . 1 46 46 ARG CA C 13 55.017 0.000 . 1 . . . . . 45 R CA . 52889 1 34 . 1 . 1 46 46 ARG N N 15 122.216 0.000 . 1 . . . . . 45 R N . 52889 1 35 . 1 . 1 47 47 ILE N N 15 125.240 0.000 . 1 . . . . . 46 I N . 52889 1 36 . 1 . 1 48 48 SER C C 13 176.798 0.000 . 1 . . . . . 47 S C . 52889 1 37 . 1 . 1 49 49 GLY CA C 13 47.742 0.000 . 1 . . . . . 48 G CA . 52889 1 38 . 1 . 1 49 49 GLY N N 15 115.225 0.124 . 1 . . . . . 48 G N . 52889 1 39 . 1 . 1 52 52 TYR CA C 13 63.426 0.000 . 1 . . . . . 51 Y CA . 52889 1 40 . 1 . 1 52 52 TYR N N 15 120.893 0.000 . 1 . . . . . 51 Y N . 52889 1 41 . 1 . 1 54 54 GLU C C 13 179.375 0.000 . 1 . . . . . 53 E C . 52889 1 42 . 1 . 1 55 55 THR CA C 13 68.045 0.000 . 1 . . . . . 54 T CA . 52889 1 43 . 1 . 1 55 55 THR N N 15 115.143 0.083 . 1 . . . . . 54 T N . 52889 1 44 . 1 . 1 56 56 ARG C C 13 177.776 0.000 . 1 . . . . . 55 R C . 52889 1 45 . 1 . 1 56 56 ARG CA C 13 61.902 0.000 . 1 . . . . . 55 R CA . 52889 1 46 . 1 . 1 56 56 ARG N N 15 120.994 0.000 . 1 . . . . . 55 R N . 52889 1 47 . 1 . 1 57 57 GLY CA C 13 47.711 0.000 . 1 . . . . . 56 G CA . 52889 1 48 . 1 . 1 57 57 GLY N N 15 104.644 0.067 . 1 . . . . . 56 G N . 52889 1 49 . 1 . 1 58 58 VAL C C 13 178.761 0.000 . 1 . . . . . 57 V C . 52889 1 50 . 1 . 1 58 58 VAL CA C 13 66.105 0.000 . 1 . . . . . 57 V CA . 52889 1 51 . 1 . 1 58 58 VAL N N 15 121.207 0.000 . 1 . . . . . 57 V N . 52889 1 52 . 1 . 1 59 59 LEU N N 15 121.838 0.000 . 1 . . . . . 58 L N . 52889 1 53 . 1 . 1 62 62 PHE CA C 13 61.893 0.000 . 1 . . . . . 61 F CA . 52889 1 54 . 1 . 1 62 62 PHE N N 15 120.526 0.000 . 1 . . . . . 61 F N . 52889 1 55 . 1 . 1 66 66 VAL CA C 13 66.354 0.000 . 1 . . . . . 65 V CA . 52889 1 56 . 1 . 1 66 66 VAL N N 15 118.701 0.000 . 1 . . . . . 65 V N . 52889 1 57 . 1 . 1 67 67 ILE CA C 13 66.712 0.000 . 1 . . . . . 66 I CA . 52889 1 58 . 1 . 1 67 67 ILE N N 15 119.592 0.000 . 1 . . . . . 66 I N . 52889 1 59 . 1 . 1 70 70 ALA C C 13 178.971 0.000 . 1 . . . . . 69 A C . 52889 1 60 . 1 . 1 70 70 ALA CA C 13 55.552 0.000 . 1 . . . . . 69 A CA . 52889 1 61 . 1 . 1 70 70 ALA N N 15 122.988 0.000 . 1 . . . . . 69 A N . 52889 1 62 . 1 . 1 71 71 VAL N N 15 113.747 0.000 . 1 . . . . . 70 V N . 52889 1 63 . 1 . 1 72 72 THR CA C 13 67.553 0.000 . 1 . . . . . 71 T CA . 52889 1 64 . 1 . 1 72 72 THR N N 15 120.746 0.000 . 1 . . . . . 71 T N . 52889 1 65 . 1 . 1 74 74 THR CA C 13 67.780 0.000 . 1 . . . . . 73 T CA . 52889 1 66 . 1 . 1 74 74 THR N N 15 121.240 0.000 . 1 . . . . . 73 T N . 52889 1 67 . 1 . 1 77 77 ALA C C 13 175.634 0.000 . 1 . . . . . 76 A C . 52889 1 68 . 1 . 1 77 77 ALA CA C 13 52.228 0.000 . 6 . . . . . 76 A CA . 52889 1 69 . 1 . 1 77 77 ALA N N 15 118.896 0.000 . 6 . . . . . 76 A N . 52889 1 70 . 1 . 1 78 78 LYS N N 15 113.883 0.000 . 1 . . . . . 77 K N . 52889 1 71 . 1 . 1 79 79 ARG C C 13 175.807 0.000 . 1 . . . . . 78 R C . 52889 1 72 . 1 . 1 80 80 LYS N N 15 117.030 0.000 . 1 . . . . . 79 K N . 52889 1 73 . 1 . 1 81 81 THR C C 13 172.511 0.000 . 1 . . . . . 80 T C . 52889 1 74 . 1 . 1 81 81 THR CA C 13 60.612 0.000 . 1 . . . . . 80 T CA . 52889 1 75 . 1 . 1 81 81 THR N N 15 117.072 0.000 . 1 . . . . . 80 T N . 52889 1 76 . 1 . 1 82 82 VAL CA C 13 62.126 0.000 . 1 . . . . . 81 V CA . 52889 1 77 . 1 . 1 82 82 VAL N N 15 127.272 0.045 . 1 . . . . . 81 V N . 52889 1 78 . 1 . 1 84 84 ALA CA C 13 56.141 0.000 . 1 . . . . . 83 A CA . 52889 1 79 . 1 . 1 84 84 ALA N N 15 122.256 0.000 . 1 . . . . . 83 A N . 52889 1 80 . 1 . 1 87 87 VAL CA C 13 67.177 0.000 . 1 . . . . . 86 V CA . 52889 1 81 . 1 . 1 87 87 VAL N N 15 117.615 0.000 . 1 . . . . . 86 V N . 52889 1 82 . 1 . 1 90 90 ALA CA C 13 55.871 0.000 . 1 . . . . . 89 A CA . 52889 1 83 . 1 . 1 90 90 ALA N N 15 124.603 0.000 . 1 . . . . . 89 A N . 52889 1 84 . 1 . 1 102 102 GLY CA C 13 47.073 0.000 . 1 . . . . . 101 G CA . 52889 1 85 . 1 . 1 102 102 GLY N N 15 115.053 0.000 . 1 . . . . . 101 G N . 52889 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52889 _Assigned_chem_shift_list.ID 2 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D NCO' . . . 52889 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52889 2 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 45 45 LYS CA C 13 58.096 0.000 . 6 . . . . . 44 K CA . 52889 2 2 . 1 . 1 45 45 LYS N N 15 126.504 0.014 . 6 . . . . . 44 K N . 52889 2 3 . 1 . 1 77 77 ALA CA C 13 51.913 0.000 . 6 . . . . . 76 A CA . 52889 2 4 . 1 . 1 77 77 ALA N N 15 119.576 0.000 . 6 . . . . . 76 A N . 52889 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_1 _Spectral_peak_list.Entry_ID 52889 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name NCA_peak_list _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D NCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 T30N-CA 115.129 62.258 K31N-CA 119.348 61.407 P32N-CA 134.101 66.137 A33N-CA 120.174 55.878 R36N-C 117.702 60.953 A38N-CA 120.45 55.415 G41N-CA 106.614 45.688 G42N-CA 105.405 45.144 V43N-CA 120.538 63.138 K44-1 NCA 126.513 57.998 K44-2 NCA 126.517 57.355 R45N-CA 122.216 55.017 G48N-CA 115.35 47.742 Y51N-CA 120.893 63.426 T54N-CA 115.226 68.045 R55N-CA 120.994 61.902 G56N-CA 104.711 47.711 V57N-CA 121.207 66.105 F61N-CA 120.526 61.893 V65N-CA 118.701 66.354 I66N-CA 119.592 66.712 A69N-CA 122.988 55.552 A76-1N-CA 119.576 51.913 A76-2N-CA 118.896 52.228 T80N-CA 117.072 60.612 V81N-CA 127.226 62.126 A83N-CA 122.256 56.141 V86N-CA 117.615 67.177 A89N-CA 124.603 55.871 G101N-CA 115.053 47.073 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 13C . . . Hz . . . . . . 52889 1 2 . . N 15 15N . . . Hz . . . . . . 52889 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52889 1 stop_ save_ save_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_2 _Spectral_peak_list.Entry_ID 52889 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name NCO_peak_list _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D NCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 I29N-G28C 122.265 174.162 T30N-I29C 115.052 174.921 K31N-T30C 119.202 174.219 P32N-K31C 134.142 175.593 R39N-A38C 118.537 180.501 G41N-R40C 106.589 177.846 G42N-G41C 105.374 172.283 V43N-G42C 120.564 173.831 K44-1N-V43C 126.41 176.196 K44-2N-V43C 126.49 176.632 I46N-R45C 125.24 174.321 G48N-S47C 115.101 176.798 T54N-E53C 115.06 179.375 G56N-R55C 104.578 177.776 L58N-V57C 121.838 178.761 V70N-A69C 113.747 178.971 K77N-A76C 113.883 175.634 K79N-R78C 117.03 175.807 V81N-T80C 127.317 172.511 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 13C . . . Hz . . . . . . 52889 2 2 . . N 15 15N . . . Hz . . . . . . 52889 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52889 2 stop_ save_