data_50278 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50278 _Entry.Title ; Canonical and modified dsDNA 12mers ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-17 _Entry.Accession_date 2020-05-17 _Entry.Last_release_date 2020-05-18 _Entry.Original_release_date 2020-05-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Data deposition for manuscript: Impact of 5-Formylcytosine on the Melting Kineticsof DNA by 1H NMR Chemical Exchange. ; _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 'Romeo Cosimo Arrigo' Dubini . . . orcid.org/0000-0001-6045-271X 50278 2 Alexander Schon . . . . 50278 3 Markus Muller . . . . 50278 4 Thomas Carell . . . . 50278 5 Petra Rovo . . . . 50278 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50278 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 159 50278 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 . . 2020-06-30 . original BMRB . 50278 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50278 _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 ; Impact of 5-Formylcytosine on the Melting Kineticsof DNA by 1H NMR Chemical Exchange ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 'Romeo Cosimo Arrigo' Dubini . . . . 50278 1 2 Alexander Schon . . . . 50278 1 3 Markus Muller . . . . 50278 1 4 Thomas Carell . . . . 50278 1 5 Petra Rovo . . . . 50278 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50278 _Assembly.ID 1 _Assembly.Name dsDNA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _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 'Mod12 dsDNA' 1 $entity_1 . . yes native yes yes . . . 50278 1 2 'Can12 dsDNA' 2 $entity_2 . . yes native yes yes . . . 50278 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50278 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Mod12 dsDNA' _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 ; GCGATXGATCGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The residue 6 is: 5-formylcytosine, whose consensus abbreviation is 5fC.' _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 . DG . 50278 1 2 . DC . 50278 1 3 . DG . 50278 1 4 . DA . 50278 1 5 . DT . 50278 1 6 . 5FC . 50278 1 7 . DG . 50278 1 8 . DA . 50278 1 9 . DT . 50278 1 10 . DC . 50278 1 11 . DG . 50278 1 12 . DC . 50278 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 . DG 1 1 50278 1 . DC 2 2 50278 1 . DG 3 3 50278 1 . DA 4 4 50278 1 . DT 5 5 50278 1 . 5FC 6 6 50278 1 . DG 7 7 50278 1 . DA 8 8 50278 1 . DT 9 9 50278 1 . DC 10 10 50278 1 . DG 11 11 50278 1 . DC 12 12 50278 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50278 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Can12 dsDNA' _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 ; GCGATCGATCGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . DG . 50278 2 2 . DC . 50278 2 3 . DG . 50278 2 4 . DA . 50278 2 5 . DT . 50278 2 6 . DC . 50278 2 7 . DG . 50278 2 8 . DA . 50278 2 9 . DT . 50278 2 10 . DC . 50278 2 11 . DG . 50278 2 12 . DC . 50278 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 . DG 1 1 50278 2 . DC 2 2 50278 2 . DG 3 3 50278 2 . DA 4 4 50278 2 . DT 5 5 50278 2 . DC 6 6 50278 2 . DG 7 7 50278 2 . DA 8 8 50278 2 . DT 9 9 50278 2 . DC 10 10 50278 2 . DG 11 11 50278 2 . DC 12 12 50278 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 50278 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50278 1 2 2 $entity_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50278 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 50278 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50278 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50278 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5FC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5FC _Chem_comp.Entry_ID 50278 _Chem_comp.ID 5FC _Chem_comp.Provenance PDB _Chem_comp.Name 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5FC _Chem_comp.PDB_code 5FC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5FC _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _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 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N3 O8 P' _Chem_comp.Formula_weight 335.207 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1VE8 _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 C1C(C(OC1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 50278 5FC C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50278 5FC HDFNXAHZEYLDBJ-XLPZGREQSA-N InChIKey InChI 1.03 50278 5FC ; InChI=1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 50278 5FC NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.341 50278 5FC NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.341 50278 5FC O=CC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N SMILES ACDLabs 10.04 50278 5FC 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 "2'-deoxy-5-formylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50278 5FC '[(2R,3S,5R)-5-(4-amino-5-methanoyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50278 5FC 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 P P P P . P . . N 0 . . . 1 no no . . . . -7.079 . 2.228 . 3.659 . -3.968 -1.665 3.118 1 . 50278 5FC OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -7.965 . 3.403 . 3.848 . -3.912 -2.311 1.636 2 . 50278 5FC OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -7.590 . 1.027 . 2.948 . -4.406 -2.599 4.208 3 . 50278 5FC O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -5.764 . 2.718 . 2.915 . -2.493 -1.028 3.315 4 . 50278 5FC N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -2.139 . 1.245 . 1.123 . 1.164 -2.047 0.989 5 . 50278 5FC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -3.061 . 0.288 . 1.392 . 0.010 -2.813 0.936 6 . 50278 5FC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -0.845 . 0.875 . 0.808 . 2.348 -2.526 0.380 7 . 50278 5FC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -0.031 . 1.755 . 0.506 . 3.389 -1.869 0.412 8 . 50278 5FC N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -0.500 . -0.440 . 0.834 . 2.319 -3.754 -0.256 9 . 50278 5FC C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.385 . -1.409 . 1.156 . 1.226 -4.473 -0.303 10 . 50278 5FC N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -0.899 . -2.643 . 1.336 . 1.261 -5.687 -0.952 11 . 50278 5FC C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -2.743 . -1.001 . 1.424 . -0.040 -4.000 0.328 12 . 50278 5FC C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -3.620 . 3.154 . 0.326 . 0.710 0.360 0.754 13 . 50278 5FC C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -4.953 . 3.738 . 3.487 . -2.005 -0.136 2.327 14 . 50278 5FC C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -3.801 . 4.049 . 2.564 . -0.611 0.328 2.728 15 . 50278 5FC O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -2.891 . 2.930 . 2.531 . 0.247 -0.829 2.764 16 . 50278 5FC C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -2.474 . 2.679 . 1.203 . 1.157 -0.778 1.657 17 . 50278 5FC C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -4.220 . 4.309 . 1.121 . 0.008 1.286 1.720 18 . 50278 5FC O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -3.698 . 5.574 . 0.727 . 0.965 2.121 2.368 19 . 50278 5FC C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . -3.780 . -2.066 . 1.593 . -1.315 -4.719 0.336 20 . 50278 5FC O5A O5A O5A O5A . O . . N 0 . . . 1 no no . . . . -3.473 . -3.256 . 1.626 . -1.460 -5.814 -0.196 21 . 50278 5FC OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . -4.901 -0.360 2.920 22 . 50278 5FC HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -7.638 . 4.170 . 4.302 . -4.684 -2.823 1.313 23 . 50278 5FC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -4.108 . 0.568 . 1.592 . -0.855 -2.377 1.426 24 . 50278 5FC HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -1.567 . -3.374 . 1.579 . 1.671 -5.721 -1.853 25 . 50278 5FC HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -0.155 . -2.616 . 2.033 . 0.874 -6.473 -0.489 26 . 50278 5FC H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -3.326 . 3.414 . -0.717 . -0.003 -0.001 0.003 27 . 50278 5FC H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -4.348 . 2.357 . 0.046 . 1.556 0.818 0.232 28 . 50278 5FC H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -5.542 . 4.648 . 3.744 . -1.971 -0.654 1.366 29 . 50278 5FC H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -4.608 . 3.474 . 4.514 . -2.683 0.718 2.254 30 . 50278 5FC H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -3.335 . 4.976 . 2.972 . -0.644 0.753 3.736 31 . 50278 5FC H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -1.558 . 3.215 . 0.860 . 2.163 -0.604 2.054 32 . 50278 5FC H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -5.322 . 4.351 . 0.962 . -0.722 1.941 1.236 33 . 50278 5FC HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . -4.071 . 6.293 . 1.222 . 0.754 3.041 2.131 34 . 50278 5FC H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . -4.872 . -1.964 . 1.703 . -2.141 -4.204 0.856 35 . 50278 5FC HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 0.567 . -0.752 . -0.121 . -5.874 -0.475 2.871 36 . 50278 5FC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P OP2 no N 1 . 50278 5FC 2 . DOUB P OP1 no N 2 . 50278 5FC 3 . SING P O5' no N 3 . 50278 5FC 4 . SING P OP3 no N 4 . 50278 5FC 5 . SING OP2 HOP2 no N 5 . 50278 5FC 6 . SING O5' C5' no N 6 . 50278 5FC 7 . SING N1 C6 no N 7 . 50278 5FC 8 . SING N1 C2 no N 8 . 50278 5FC 9 . SING N1 C1' no N 9 . 50278 5FC 10 . DOUB C6 C5 no N 10 . 50278 5FC 11 . SING C6 H6 no N 11 . 50278 5FC 12 . DOUB C2 O2 no N 12 . 50278 5FC 13 . SING C2 N3 no N 13 . 50278 5FC 14 . DOUB N3 C4 no N 14 . 50278 5FC 15 . SING C4 N4 no N 15 . 50278 5FC 16 . SING C4 C5 no N 16 . 50278 5FC 17 . SING N4 HN41 no N 17 . 50278 5FC 18 . SING N4 HN42 no N 18 . 50278 5FC 19 . SING C5 C5A no N 19 . 50278 5FC 20 . SING C2' C1' no N 20 . 50278 5FC 21 . SING C2' C3' no N 21 . 50278 5FC 22 . SING C2' H2' no N 22 . 50278 5FC 23 . SING C2' H2'' no N 23 . 50278 5FC 24 . SING C5' C4' no N 24 . 50278 5FC 25 . SING C5' H5' no N 25 . 50278 5FC 26 . SING C5' H5'' no N 26 . 50278 5FC 27 . SING C4' O4' no N 27 . 50278 5FC 28 . SING C4' C3' no N 28 . 50278 5FC 29 . SING C4' H4' no N 29 . 50278 5FC 30 . SING O4' C1' no N 30 . 50278 5FC 31 . SING C1' H1' no N 31 . 50278 5FC 32 . SING C3' O3' no N 32 . 50278 5FC 33 . SING C3' H3' no N 33 . 50278 5FC 34 . SING O3' HO3' no N 34 . 50278 5FC 35 . DOUB C5A O5A no N 35 . 50278 5FC 36 . SING C5A H5A no N 36 . 50278 5FC 37 . SING OP3 HOP3 no N 37 . 50278 5FC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50278 _Sample.ID 1 _Sample.Name Mod12 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 Mod12 'natural abundance' . . 1 $entity_1 . . 1.58 . . mM . . . . 50278 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 50278 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 50278 1 4 DSS 'natural abundance' . . . . . . 25 . . uM . . . . 50278 1 5 'sodium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 50278 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50278 1 7 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50278 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50278 _Sample.ID 2 _Sample.Name Can12 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 Can12 'natural abundance' . . 1 $entity_1 . . 1.00 . . mM . . . . 50278 2 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 50278 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 50278 2 4 DSS 'natural abundance' . . . . . . 25 . . uM . . . . 50278 2 5 'sodium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 50278 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50278 2 7 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50278 2 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 50278 _Sample_condition_list.ID 1 _Sample_condition_list.Name Mod12 _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 pH 7 . pH 50278 1 temperature 310 . K 50278 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50278 _Sample_condition_list.ID 2 _Sample_condition_list.Name Can12 _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 pH 7 . pH 50278 2 temperature 310 . K 50278 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50278 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50278 1 . 'peak picking' 50278 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50278 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50278 2 . processing 50278 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50278 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 800 MHz' _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50278 _Experiment_list.ID 1 _Experiment_list.Details 'All details are provided in the manuscript' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50278 1 2 '1D 1H' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50278 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50278 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50278 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 50278 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 50278 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 50278 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Mod12_assignment_37C_NMR-STAR _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 3 '2D 1H-1H NOESY' . . . 50278 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 . . 50278 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DG H1' H 1 5.968 0.001 . 1 . . . . . 1 G H1' . 50278 1 2 . 1 . 1 1 1 DG H2' H 1 2.556 0.001 . 1 . . . . . 1 G H2' . 50278 1 3 . 1 . 1 1 1 DG H2'' H 1 2.755 0.001 . 1 . . . . . 1 G H2'' . 50278 1 4 . 1 . 1 1 1 DG H4' H 1 3.697 0.000 . 1 . . . . . 1 G H4' . 50278 1 5 . 1 . 1 1 1 DG H8 H 1 7.933 0.000 . 1 . . . . . 1 G H8 . 50278 1 6 . 1 . 1 2 2 DC H1' H 1 5.674 0.000 . 1 . . . . . 2 C H1' . 50278 1 7 . 1 . 1 2 2 DC H2' H 1 2.020 0.001 . 1 . . . . . 2 C H2' . 50278 1 8 . 1 . 1 2 2 DC H2'' H 1 2.387 0.002 . 1 . . . . . 2 C H2'' . 50278 1 9 . 1 . 1 2 2 DC H4' H 1 4.133 0.029 . 1 . . . . . 2 C H4' . 50278 1 10 . 1 . 1 2 2 DC H5 H 1 5.374 0.001 . 1 . . . . . 2 C H5 . 50278 1 11 . 1 . 1 2 2 DC H6 H 1 7.355 0.000 . 1 . . . . . 2 C H6 . 50278 1 12 . 1 . 1 2 2 DC H41 H 1 6.438 0.000 . 1 . . . . . 2 C H41 . 50278 1 13 . 1 . 1 2 2 DC H42 H 1 8.416 0.000 . 1 . . . . . 2 C H42 . 50278 1 14 . 1 . 1 3 3 DG H1' H 1 5.657 0.004 . 1 . . . . . 3 G H1' . 50278 1 15 . 1 . 1 3 3 DG H2' H 1 2.691 0.001 . 1 . . . . . 3 G H2' . 50278 1 16 . 1 . 1 3 3 DG H2'' H 1 2.807 0.001 . 1 . . . . . 3 G H2'' . 50278 1 17 . 1 . 1 3 3 DG H3' H 1 5.006 0.000 . 1 . . . . . 3 G H3' . 50278 1 18 . 1 . 1 3 3 DG H4' H 1 4.343 0.001 . 1 . . . . . 3 G H4' . 50278 1 19 . 1 . 1 3 3 DG H8 H 1 7.869 0.000 . 1 . . . . . 3 G H8 . 50278 1 20 . 1 . 1 4 4 DA H1' H 1 6.216 0.001 . 1 . . . . . 4 A H1' . 50278 1 21 . 1 . 1 4 4 DA H2 H 1 7.758 0.000 . 1 . . . . . 4 A H2 . 50278 1 22 . 1 . 1 4 4 DA H2' H 1 2.588 0.001 . 1 . . . . . 4 A H2' . 50278 1 23 . 1 . 1 4 4 DA H2'' H 1 2.884 0.003 . 1 . . . . . 4 A H2'' . 50278 1 24 . 1 . 1 4 4 DA H3' H 1 4.987 0.000 . 1 . . . . . 4 A H3' . 50278 1 25 . 1 . 1 4 4 DA H4' H 1 4.232 0.000 . 1 . . . . . 4 A H4' . 50278 1 26 . 1 . 1 4 4 DA H8 H 1 8.132 0.000 . 1 . . . . . 4 A H8 . 50278 1 27 . 1 . 1 5 5 DT H1' H 1 5.845 0.001 . 1 . . . . . 5 T H1' . 50278 1 28 . 1 . 1 5 5 DT H2' H 1 1.873 0.001 . 1 . . . . . 5 T H2' . 50278 1 29 . 1 . 1 5 5 DT H2'' H 1 2.470 0.002 . 1 . . . . . 5 T H2'' . 50278 1 30 . 1 . 1 5 5 DT H6 H 1 6.966 0.001 . 1 . . . . . 5 T H6 . 50278 1 31 . 1 . 1 5 5 DT H71 H 1 1.262 0.002 . 1 . . . . . 5 T H7 . 50278 1 32 . 1 . 1 5 5 DT H72 H 1 1.262 0.002 . 1 . . . . . 5 T H7 . 50278 1 33 . 1 . 1 5 5 DT H73 H 1 1.262 0.002 . 1 . . . . . 5 T H7 . 50278 1 34 . 1 . 1 6 6 5FC H1' H 1 5.643 0.001 . 1 . . . . . 6 C H1' . 50278 1 35 . 1 . 1 6 6 5FC H2' H 1 2.078 0.000 . 1 . . . . . 6 C H2' . 50278 1 36 . 1 . 1 6 6 5FC H2'' H 1 2.461 0.002 . 1 . . . . . 6 C H2'' . 50278 1 37 . 1 . 1 6 6 5FC H4' H 1 4.120 0.000 . 1 . . . . . 6 C H4' . 50278 1 38 . 1 . 1 6 6 5FC H6 H 1 8.337 0.000 . 1 . . . . . 6 C H6 . 50278 1 39 . 1 . 1 6 6 5FC H7 H 1 9.360 0.000 . 1 . . . . . 6 C H7 . 50278 1 40 . 1 . 1 6 6 5FC H41 H 1 7.857 0.000 . 1 . . . . . 6 C H41 . 50278 1 41 . 1 . 1 6 6 5FC H42 H 1 9.122 0.000 . 1 . . . . . 6 C H42 . 50278 1 42 . 1 . 1 7 7 DG H1' H 1 5.699 0.000 . 1 . . . . . 7 G H1' . 50278 1 43 . 1 . 1 7 7 DG H2' H 1 2.677 0.000 . 1 . . . . . 7 G H2' . 50278 1 44 . 1 . 1 7 7 DG H2'' H 1 2.800 0.000 . 1 . . . . . 7 G H2'' . 50278 1 45 . 1 . 1 7 7 DG H3' H 1 4.985 0.001 . 1 . . . . . 7 G H3' . 50278 1 46 . 1 . 1 7 7 DG H4' H 1 4.451 0.000 . 1 . . . . . 7 G H4' . 50278 1 47 . 1 . 1 7 7 DG H8 H 1 7.888 0.000 . 1 . . . . . 7 G H8 . 50278 1 48 . 1 . 1 8 8 DA H1' H 1 6.181 0.001 . 1 . . . . . 8 A H1' . 50278 1 49 . 1 . 1 8 8 DA H2 H 1 7.708 0.000 . 1 . . . . . 8 A H2 . 50278 1 50 . 1 . 1 8 8 DA H2' H 1 2.528 0.000 . 1 . . . . . 8 A H2' . 50278 1 51 . 1 . 1 8 8 DA H2'' H 1 2.869 0.000 . 1 . . . . . 8 A H2'' . 50278 1 52 . 1 . 1 8 8 DA H3' H 1 4.947 0.001 . 1 . . . . . 8 A H3' . 50278 1 53 . 1 . 1 8 8 DA H4' H 1 4.406 0.000 . 1 . . . . . 8 A H4' . 50278 1 54 . 1 . 1 8 8 DA H8 H 1 8.047 0.000 . 1 . . . . . 8 A H8 . 50278 1 55 . 1 . 1 9 9 DT H1' H 1 5.881 0.001 . 1 . . . . . 9 T H1' . 50278 1 56 . 1 . 1 9 9 DT H2' H 1 2.027 0.003 . 1 . . . . . 9 T H2' . 50278 1 57 . 1 . 1 9 9 DT H2'' H 1 2.423 0.000 . 1 . . . . . 9 T H2'' . 50278 1 58 . 1 . 1 9 9 DT H4' H 1 4.153 0.000 . 1 . . . . . 9 T H4' . 50278 1 59 . 1 . 1 9 9 DT H6 H 1 7.135 0.001 . 1 . . . . . 9 T H6 . 50278 1 60 . 1 . 1 9 9 DT H71 H 1 1.287 0.000 . 1 . . . . . 9 T H7 . 50278 1 61 . 1 . 1 9 9 DT H72 H 1 1.287 0.000 . 1 . . . . . 9 T H7 . 50278 1 62 . 1 . 1 9 9 DT H73 H 1 1.287 0.000 . 1 . . . . . 9 T H7 . 50278 1 63 . 1 . 1 10 10 DC H1' H 1 5.700 0.000 . 1 . . . . . 10 C H1' . 50278 1 64 . 1 . 1 10 10 DC H2' H 1 1.995 0.005 . 1 . . . . . 10 C H2' . 50278 1 65 . 1 . 1 10 10 DC H2'' H 1 2.373 0.001 . 1 . . . . . 10 C H2'' . 50278 1 66 . 1 . 1 10 10 DC H3' H 1 4.984 0.000 . 1 . . . . . 10 C H3' . 50278 1 67 . 1 . 1 10 10 DC H4' H 1 4.098 0.002 . 1 . . . . . 10 C H4' . 50278 1 68 . 1 . 1 10 10 DC H5 H 1 5.577 0.001 . 1 . . . . . 10 C H5 . 50278 1 69 . 1 . 1 10 10 DC H6 H 1 7.407 0.001 . 1 . . . . . 10 C H6 . 50278 1 70 . 1 . 1 10 10 DC H41 H 1 6.689 0.001 . 1 . . . . . 10 C H41 . 50278 1 71 . 1 . 1 10 10 DC H42 H 1 8.376 0.001 . 1 . . . . . 10 C H42 . 50278 1 72 . 1 . 1 11 11 DG H1' H 1 5.940 0.001 . 1 . . . . . 11 G H1' . 50278 1 73 . 1 . 1 11 11 DG H2' H 1 2.600 0.000 . 1 . . . . . 11 G H2' . 50278 1 74 . 1 . 1 11 11 DG H2'' H 1 2.720 0.001 . 1 . . . . . 11 G H2'' . 50278 1 75 . 1 . 1 11 11 DG H3' H 1 4.964 0.000 . 1 . . . . . 11 G H3' . 50278 1 76 . 1 . 1 11 11 DG H8 H 1 7.895 0.000 . 1 . . . . . 11 G H8 . 50278 1 77 . 1 . 1 12 12 DC H1' H 1 6.183 0.001 . 1 . . . . . 12 C H1' . 50278 1 78 . 1 . 1 12 12 DC H2' H 1 2.146 0.001 . 1 . . . . . 12 C H2' . 50278 1 79 . 1 . 1 12 12 DC H2'' H 1 2.183 0.001 . 1 . . . . . 12 C H2'' . 50278 1 80 . 1 . 1 12 12 DC H3' H 1 4.962 0.000 . 1 . . . . . 12 C H3' . 50278 1 81 . 1 . 1 12 12 DC H4' H 1 4.040 0.001 . 1 . . . . . 12 C H4' . 50278 1 82 . 1 . 1 12 12 DC H5 H 1 5.520 0.000 . 1 . . . . . 12 C H5 . 50278 1 83 . 1 . 1 12 12 DC H6 H 1 7.460 0.001 . 1 . . . . . 12 C H6 . 50278 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 50278 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Can12_assignment_37C_NMR-STAR _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-1H NOESY' . . . 50278 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 . . 50278 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 . 2 . 2 1 1 DG H1' H 1 5.970 0.001 . 1 . . . . . 1 G H1' . 50278 2 2 . 2 . 2 1 1 DG H2' H 1 2.570 0.001 . 1 . . . . . 1 G H2' . 50278 2 3 . 2 . 2 1 1 DG H2'' H 1 2.758 0.006 . 1 . . . . . 1 G H2'' . 50278 2 4 . 2 . 2 1 1 DG H8 H 1 7.937 0.000 . 1 . . . . . 1 G H8 . 50278 2 5 . 2 . 2 2 2 DC H1' H 1 5.682 0.001 . 1 . . . . . 2 C H1' . 50278 2 6 . 2 . 2 2 2 DC H2' H 1 2.027 0.001 . 1 . . . . . 2 C H2' . 50278 2 7 . 2 . 2 2 2 DC H2'' H 1 2.394 0.001 . 1 . . . . . 2 C H2'' . 50278 2 8 . 2 . 2 2 2 DC H5 H 1 5.382 0.001 . 1 . . . . . 2 C H5 . 50278 2 9 . 2 . 2 2 2 DC H6 H 1 7.371 0.000 . 1 . . . . . 2 C H6 . 50278 2 10 . 2 . 2 2 2 DC H41 H 1 6.441 0.001 . 1 . . . . . 2 C H41 . 50278 2 11 . 2 . 2 2 2 DC H42 H 1 8.428 0.000 . 1 . . . . . 2 C H42 . 50278 2 12 . 2 . 2 3 3 DG H1 H 1 12.727 0.000 . 1 . . . . . 3 G H1 . 50278 2 13 . 2 . 2 3 3 DG H1' H 1 5.664 0.000 . 1 . . . . . 3 G H1' . 50278 2 14 . 2 . 2 3 3 DG H2' H 1 2.706 0.000 . 1 . . . . . 3 G H2' . 50278 2 15 . 2 . 2 3 3 DG H2'' H 1 2.816 0.002 . 1 . . . . . 3 G H2'' . 50278 2 16 . 2 . 2 3 3 DG H3' H 1 5.017 0.000 . 1 . . . . . 3 G H3' . 50278 2 17 . 2 . 2 3 3 DG H8 H 1 7.890 0.001 . 1 . . . . . 3 G H8 . 50278 2 18 . 2 . 2 4 4 DA H1' H 1 6.234 0.001 . 1 . . . . . 4 A H1' . 50278 2 19 . 2 . 2 4 4 DA H2 H 1 7.777 0.000 . 1 . . . . . 4 A H2 . 50278 2 20 . 2 . 2 4 4 DA H2' H 1 2.593 0.002 . 1 . . . . . 4 A H2' . 50278 2 21 . 2 . 2 4 4 DA H2'' H 1 2.926 0.005 . 1 . . . . . 4 A H2'' . 50278 2 22 . 2 . 2 4 4 DA H3' H 1 4.995 0.000 . 1 . . . . . 4 A H3' . 50278 2 23 . 2 . 2 4 4 DA H8 H 1 8.154 0.000 . 1 . . . . . 4 A H8 . 50278 2 24 . 2 . 2 5 5 DT H1' H 1 5.847 0.001 . 1 . . . . . 5 T H1' . 50278 2 25 . 2 . 2 5 5 DT H2' H 1 1.980 0.001 . 1 . . . . . 5 T H2' . 50278 2 26 . 2 . 2 5 5 DT H2'' H 1 2.407 0.004 . 1 . . . . . 5 T H2'' . 50278 2 27 . 2 . 2 5 5 DT H3 H 1 13.452 0.000 . 1 . . . . . 5 T H3 . 50278 2 28 . 2 . 2 5 5 DT H6 H 1 7.089 0.000 . 1 . . . . . 5 T H6 . 50278 2 29 . 2 . 2 5 5 DT H71 H 1 1.318 0.000 . 1 . . . . . 5 T H7 . 50278 2 30 . 2 . 2 5 5 DT H72 H 1 1.318 0.000 . 1 . . . . . 5 T H7 . 50278 2 31 . 2 . 2 5 5 DT H73 H 1 1.318 0.000 . 1 . . . . . 5 T H7 . 50278 2 32 . 2 . 2 6 6 DC H1' H 1 5.610 0.001 . 1 . . . . . 6 C H1' . 50278 2 33 . 2 . 2 6 6 DC H2' H 1 1.918 0.001 . 1 . . . . . 6 C H2' . 50278 2 34 . 2 . 2 6 6 DC H2'' H 1 2.332 0.001 . 1 . . . . . 6 C H2'' . 50278 2 35 . 2 . 2 6 6 DC H5 H 1 5.514 0.001 . 1 . . . . . 6 C H5 . 50278 2 36 . 2 . 2 6 6 DC H6 H 1 7.352 0.000 . 1 . . . . . 6 C H6 . 50278 2 37 . 2 . 2 6 6 DC H41 H 1 6.584 0.001 . 1 . . . . . 6 C H41 . 50278 2 38 . 2 . 2 6 6 DC H42 H 1 8.302 0.000 . 1 . . . . . 6 C H42 . 50278 2 39 . 2 . 2 7 7 DG H1 H 1 12.524 0.000 . 1 . . . . . 7 G H1 . 50278 2 40 . 2 . 2 7 7 DG H1' H 1 5.610 0.001 . 1 . . . . . 7 G H1' . 50278 2 41 . 2 . 2 7 7 DG H2' H 1 2.675 0.001 . 1 . . . . . 7 G H2' . 50278 2 42 . 2 . 2 7 7 DG H2'' H 1 2.780 0.002 . 1 . . . . . 7 G H2'' . 50278 2 43 . 2 . 2 7 7 DG H3' H 1 4.986 0.000 . 1 . . . . . 7 G H3' . 50278 2 44 . 2 . 2 7 7 DG H8 H 1 7.858 0.001 . 1 . . . . . 7 G H8 . 50278 2 45 . 2 . 2 8 8 DA H1' H 1 6.194 0.001 . 1 . . . . . 8 A H1' . 50278 2 46 . 2 . 2 8 8 DA H2 H 1 7.738 0.001 . 1 . . . . . 8 A H2 . 50278 2 47 . 2 . 2 8 8 DA H2' H 1 2.573 0.007 . 1 . . . . . 8 A H2' . 50278 2 48 . 2 . 2 8 8 DA H2'' H 1 2.898 0.002 . 1 . . . . . 8 A H2'' . 50278 2 49 . 2 . 2 8 8 DA H3' H 1 4.968 0.000 . 1 . . . . . 8 A H3' . 50278 2 50 . 2 . 2 8 8 DA H8 H 1 8.117 0.000 . 1 . . . . . 8 A H8 . 50278 2 51 . 2 . 2 9 9 DT H1' H 1 5.871 0.001 . 1 . . . . . 9 T H1' . 50278 2 52 . 2 . 2 9 9 DT H2' H 1 2.011 0.002 . 1 . . . . . 9 T H2' . 50278 2 53 . 2 . 2 9 9 DT H2'' H 1 2.431 0.005 . 1 . . . . . 9 T H2'' . 50278 2 54 . 2 . 2 9 9 DT H3 H 1 13.463 0.000 . 1 . . . . . 9 T H3 . 50278 2 55 . 2 . 2 9 9 DT H6 H 1 7.112 0.001 . 1 . . . . . 9 T H6 . 50278 2 56 . 2 . 2 9 9 DT H71 H 1 1.311 0.000 . 1 . . . . . 9 T H7 . 50278 2 57 . 2 . 2 9 9 DT H72 H 1 1.311 0.000 . 1 . . . . . 9 T H7 . 50278 2 58 . 2 . 2 9 9 DT H73 H 1 1.311 0.000 . 1 . . . . . 9 T H7 . 50278 2 59 . 2 . 2 10 10 DC H1' H 1 5.707 0.001 . 1 . . . . . 10 C H1' . 50278 2 60 . 2 . 2 10 10 DC H2' H 1 2.001 0.001 . 1 . . . . . 10 C H2' . 50278 2 61 . 2 . 2 10 10 DC H2'' H 1 2.375 0.003 . 1 . . . . . 10 C H2'' . 50278 2 62 . 2 . 2 10 10 DC H5 H 1 5.579 0.000 . 1 . . . . . 10 C H5 . 50278 2 63 . 2 . 2 10 10 DC H6 H 1 7.411 0.000 . 1 . . . . . 10 C H6 . 50278 2 64 . 2 . 2 10 10 DC H41 H 1 6.700 0.001 . 1 . . . . . 10 C H41 . 50278 2 65 . 2 . 2 10 10 DC H42 H 1 8.389 0.001 . 1 . . . . . 10 C H42 . 50278 2 66 . 2 . 2 11 11 DG H1 H 1 13.013 0.000 . 1 . . . . . 11 G H1 . 50278 2 67 . 2 . 2 11 11 DG H1' H 1 5.944 0.001 . 1 . . . . . 11 G H1' . 50278 2 68 . 2 . 2 11 11 DG H2' H 1 2.608 0.002 . 1 . . . . . 11 G H2' . 50278 2 69 . 2 . 2 11 11 DG H2'' H 1 2.722 0.003 . 1 . . . . . 11 G H2'' . 50278 2 70 . 2 . 2 11 11 DG H3' H 1 4.968 0.000 . 1 . . . . . 11 G H3' . 50278 2 71 . 2 . 2 11 11 DG H8 H 1 7.897 0.000 . 1 . . . . . 11 G H8 . 50278 2 72 . 2 . 2 12 12 DC H1' H 1 6.186 0.001 . 1 . . . . . 12 C H1' . 50278 2 73 . 2 . 2 12 12 DC H2' H 1 2.152 0.001 . 1 . . . . . 12 C H2' . 50278 2 74 . 2 . 2 12 12 DC H2'' H 1 2.187 0.000 . 1 . . . . . 12 C H2'' . 50278 2 75 . 2 . 2 12 12 DC H5 H 1 5.519 0.001 . 1 . . . . . 12 C H5 . 50278 2 76 . 2 . 2 12 12 DC H6 H 1 7.458 0.001 . 1 . . . . . 12 C H6 . 50278 2 stop_ save_