data_50247 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50247 _Entry.Title ; [r(UGGUGG)d(T)]4 G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-24 _Entry.Accession_date 2020-04-24 _Entry.Last_release_date 2020-04-27 _Entry.Original_release_date 2020-04-27 _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 . _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 Witold Andralojc . . . . 50247 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50247 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 51 50247 '31P chemical shifts' 7 50247 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 . . 2020-05-20 . original BMRB . 50247 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50242 '[r(UGGUGG)d(U)]4 G-quadruplex' 50247 BMRB 50244 "[r(UGGUGG)(2'OMeU)]4 G-quadruplex" 50247 BMRB 50245 '[r(UGGUGGC)]4 G-quadruplex' 50247 BMRB 50246 '[r(UGGUGGT)]4 G-quadruplex' 50247 BMRB 50248 '[r(UGGUGG)(LNA-T)]4 G-quadruplex' 50247 BMRB 50249 '[r(UGGUGGPs)]4 G-quadruplex' 50247 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50247 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The origin of the high stability of 3'-terminal uridine tetrads. The contributions of hydrogen bonding, stacking interactions and steric factors evaluated using modified oligonucleotide analogs. ; _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 Witold Andralojc . . . . 50247 1 2 Karol Pasternak . . . . 50247 1 3 Joanna Sarzynska . . . . 50247 1 4 Karolina Zielinska . . . . 50247 1 5 Ryszard Kierzek . . . . 50247 1 6 Zofia Gdaniec . . . . 50247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50247 _Assembly.ID 1 _Assembly.Name '[r(UGGUGG)d(T)]4 G-quadruplex' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 '[r(UGGUGG)d(T)]4 G-quadruplex' 1 $entity_1 . . yes native no no . . . 50247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50247 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; UGGUGGX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _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 . _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 . U . 50247 1 2 . G . 50247 1 3 . G . 50247 1 4 . U . 50247 1 5 . G . 50247 1 6 . G . 50247 1 7 . LLT . 50247 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 . U 1 1 50247 1 . G 2 2 50247 1 . G 3 3 50247 1 . U 4 4 50247 1 . G 5 5 50247 1 . G 6 6 50247 1 . LLT 7 7 50247 1 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 50247 _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' . . . . . . . . . . . . . . . . . . . . . . 50247 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 50247 _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' . . . . . . . . . . . . . . . . 50247 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LLT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LLT _Chem_comp.Entry_ID 50247 _Chem_comp.ID LLT _Chem_comp.Provenance PDB _Chem_comp.Name L-deoxythymidine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LLT _Chem_comp.PDB_code LLT _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 . _Chem_comp.Three_letter_code LLT _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/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 . _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 ; L-thymidine, beta-L-thymidine, L-dT, 2'-deoxy-L-thymidine, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione ; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N2 O5' _Chem_comp.Formula_weight 242.229 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3HP1 _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 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 50247 LLT CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50247 LLT CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 50247 LLT CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O SMILES CACTVS 3.341 50247 LLT IQFYYKKMVGJFEH-CSMHCCOUSA-N InChIKey InChI 1.03 50247 LLT InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1 InChI InChI 1.03 50247 LLT O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO SMILES ACDLabs 10.04 50247 LLT 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 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione 'SYSTEMATIC NAME' ACDLabs 10.04 50247 LLT 1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50247 LLT 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 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 62.721 . 33.040 . 17.468 . -4.578 0.297 0.359 1 . 50247 LLT C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 64.018 . 33.245 . 17.818 . -3.392 0.117 0.145 2 . 50247 LLT C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 64.422 . 34.504 . 18.209 . -2.495 1.212 0.134 3 . 50247 LLT C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 63.451 . 35.646 . 18.251 . -2.994 2.612 0.384 4 . 50247 LLT C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 65.747 . 34.696 . 18.574 . -1.185 0.985 -0.105 5 . 50247 LLT N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 64.906 . 32.230 . 17.790 . -2.922 -1.127 -0.076 6 . 50247 LLT C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 66.194 . 32.463 . 18.123 . -1.611 -1.324 -0.311 7 . 50247 LLT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 67.061 . 31.422 . 18.085 . -1.201 -2.452 -0.509 8 . 50247 LLT N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 66.615 . 33.673 . 18.518 . -0.748 -0.292 -0.330 9 . 50247 LLT C1' C1' C1' C1* . C . . S 0 . . . 1 no no . . . . 67.995 . 33.920 . 18.912 . 0.672 -0.538 -0.589 10 . 50247 LLT O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 68.307 . 35.327 . 18.883 . 1.427 0.686 -0.457 11 . 50247 LLT C4' C4' C4' C4* . C . . S 0 . . . 1 no no . . . . 69.251 . 35.673 . 19.901 . 2.792 0.270 -0.235 12 . 50247 LLT C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 68.779 . 36.917 . 20.640 . 3.593 1.399 0.417 13 . 50247 LLT O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 69.221 . 38.106 . 19.941 . 3.716 2.487 -0.501 14 . 50247 LLT C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . 69.353 . 34.464 . 20.816 . 2.685 -0.937 0.724 15 . 50247 LLT O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 70.629 . 33.857 . 20.568 . 3.663 -1.926 0.394 16 . 50247 LLT C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 68.230 . 33.530 . 20.374 . 1.259 -1.481 0.485 17 . 50247 LLT H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 63.213 . 35.888 . 19.297 . -4.070 2.588 0.555 18 . 50247 LLT H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 63.898 . 36.525 . 17.764 . -2.496 3.023 1.262 19 . 50247 LLT H7B H7B H7B H7B . H . . N 0 . . . 1 no no . . . . 62.529 . 35.363 . 17.722 . -2.777 3.236 -0.483 20 . 50247 LLT H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 66.080 . 35.669 . 18.903 . -0.486 1.808 -0.118 21 . 50247 LLT HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 64.613 . 31.312 . 17.525 . -3.530 -1.882 -0.066 22 . 50247 LLT H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 68.607 . 33.336 . 18.209 . 0.808 -0.964 -1.583 23 . 50247 LLT H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 70.242 . 35.914 . 19.488 . 3.255 -0.030 -1.175 24 . 50247 LLT H5' H5' H5' H5* . H . . N 0 . . . 1 no no . . . . 67.680 . 36.914 . 20.693 . 3.079 1.738 1.316 25 . 50247 LLT H5'A H5'A H5'A H5*A . H . . N 0 . . . 0 no no . . . . 69.202 . 36.916 . 21.655 . 4.585 1.033 0.682 26 . 50247 LLT HO5' HO5' HO5' HO5* . H . . N 0 . . . 0 no no . . . . 69.318 . 38.820 . 20.560 . 4.214 3.240 -0.154 27 . 50247 LLT H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 69.266 . 34.705 . 21.886 . 2.803 -0.614 1.758 28 . 50247 LLT HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . 70.740 . 33.723 . 19.634 . 3.641 -2.706 0.965 29 . 50247 LLT H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 67.324 . 33.674 . 20.980 . 0.672 -1.427 1.402 30 . 50247 LLT H2'A H2'A H2'A H2*A . H . . N 0 . . . 0 no no . . . . 68.487 . 32.467 . 20.495 . 1.298 -2.505 0.115 31 . 50247 LLT 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 . DOUB O4 C4 no N 1 . 50247 LLT 2 . SING N3 C4 no N 2 . 50247 LLT 3 . SING C4 C5 no N 3 . 50247 LLT 4 . SING C5 C7 no N 4 . 50247 LLT 5 . DOUB C5 C6 no N 5 . 50247 LLT 6 . SING C7 H7 no N 6 . 50247 LLT 7 . SING C7 H7A no N 7 . 50247 LLT 8 . SING C7 H7B no N 8 . 50247 LLT 9 . SING N1 C6 no N 9 . 50247 LLT 10 . SING C6 H6 no N 10 . 50247 LLT 11 . SING N3 C2 no N 11 . 50247 LLT 12 . SING N3 HN3 no N 12 . 50247 LLT 13 . DOUB O2 C2 no N 13 . 50247 LLT 14 . SING C2 N1 no N 14 . 50247 LLT 15 . SING N1 C1' no N 15 . 50247 LLT 16 . SING O4' C1' no N 16 . 50247 LLT 17 . SING C1' C2' no N 17 . 50247 LLT 18 . SING C1' H1' no N 18 . 50247 LLT 19 . SING O4' C4' no N 19 . 50247 LLT 20 . SING C4' C5' no N 20 . 50247 LLT 21 . SING C4' C3' no N 21 . 50247 LLT 22 . SING C4' H4' no N 22 . 50247 LLT 23 . SING O5' C5' no N 23 . 50247 LLT 24 . SING C5' H5' no N 24 . 50247 LLT 25 . SING C5' H5'A no N 25 . 50247 LLT 26 . SING O5' HO5' no N 26 . 50247 LLT 27 . SING C2' C3' no N 27 . 50247 LLT 28 . SING O3' C3' no N 28 . 50247 LLT 29 . SING C3' H3' no N 29 . 50247 LLT 30 . SING O3' HO3' no N 30 . 50247 LLT 31 . SING C2' H2' no N 31 . 50247 LLT 32 . SING C2' H2'A no N 32 . 50247 LLT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50247 _Sample.ID 1 _Sample.Name Na _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 '[r(UGGUGG)d(T)]4 G-quadruplex' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50247 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50247 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50247 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 50247 _Sample_condition_list.ID 1 _Sample_condition_list.Name Na_25C_D2O _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' 150 . mM 50247 1 pH 6.8 . pH 50247 1 pressure 1 . atm 50247 1 temperature 298 . K 50247 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50247 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50247 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50247 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50247 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 50247 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50247 _Experiment_list.ID 1 _Experiment_list.Details . 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 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50247 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50247 1 3 '2D 1H-31H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50247 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50247 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 50247 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TSP _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 50247 1 P 31 TSP 'methyl protons' . . . . ppm 0.00 internal indirect . . . . . . 50247 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 50247 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'non-exchangeable protons and 31P' _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 1H-1H NOESY' . . . 50247 1 2 '2D 1H-13C HSQC' . . . 50247 1 3 '2D 1H-31H COSY' . . . 50247 1 4 '2D DQF-COSY' . . . 50247 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 2 $software_2 . . 50247 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 U H1' H 1 5.336 0.01 . 1 . . . . . 1 U H1' . 50247 1 2 . 1 . 1 1 1 U H2' H 1 3.844 0.01 . 1 . . . . . 1 U H2' . 50247 1 3 . 1 . 1 1 1 U H3' H 1 4.558 0.01 . 1 . . . . . 1 U H3' . 50247 1 4 . 1 . 1 1 1 U H4' H 1 4.321 0.01 . 1 . . . . . 1 U H4' . 50247 1 5 . 1 . 1 1 1 U H5 H 1 5.722 0.01 . 1 . . . . . 1 U H5 . 50247 1 6 . 1 . 1 1 1 U H5' H 1 4.045 0.01 . 2 . . . . . 1 U H5' . 50247 1 7 . 1 . 1 1 1 U H5'' H 1 4.216 0.01 . 2 . . . . . 1 U H5'' . 50247 1 8 . 1 . 1 1 1 U H6 H 1 7.961 0.01 . 1 . . . . . 1 U H6 . 50247 1 9 . 1 . 1 1 1 U P P 31 -0.814 0.05 . 1 . . . . . 1 U P . 50247 1 10 . 1 . 1 2 2 G H1' H 1 5.904 0.01 . 1 . . . . . 2 G H1' . 50247 1 11 . 1 . 1 2 2 G H2' H 1 5.075 0.01 . 1 . . . . . 2 G H2' . 50247 1 12 . 1 . 1 2 2 G H3' H 1 4.941 0.01 . 1 . . . . . 2 G H3' . 50247 1 13 . 1 . 1 2 2 G H4' H 1 4.614 0.01 . 1 . . . . . 2 G H4' . 50247 1 14 . 1 . 1 2 2 G H5' H 1 4.167 0.01 . 2 . . . . . 2 G H5' . 50247 1 15 . 1 . 1 2 2 G H5'' H 1 4.378 0.01 . 2 . . . . . 2 G H5'' . 50247 1 16 . 1 . 1 2 2 G H8 H 1 8.311 0.01 . 1 . . . . . 2 G H8 . 50247 1 17 . 1 . 1 2 2 G P P 31 -5.069 0.05 . 1 . . . . . 2 G P . 50247 1 18 . 1 . 1 3 3 G H1' H 1 6.259 0.01 . 1 . . . . . 3 G H1' . 50247 1 19 . 1 . 1 3 3 G H2' H 1 4.861 0.01 . 1 . . . . . 3 G H2' . 50247 1 20 . 1 . 1 3 3 G H3' H 1 4.373 0.01 . 1 . . . . . 3 G H3' . 50247 1 21 . 1 . 1 3 3 G H4' H 1 4.732 0.01 . 1 . . . . . 3 G H4' . 50247 1 22 . 1 . 1 3 3 G H5'' H 1 4.601 0.01 . 2 . . . . . 3 G H5'' . 50247 1 23 . 1 . 1 3 3 G H8 H 1 8.163 0.01 . 1 . . . . . 3 G H8 . 50247 1 24 . 1 . 1 3 3 G P P 31 -2.066 0.05 . 1 . . . . . 3 G P . 50247 1 25 . 1 . 1 4 4 U H1' H 1 5.430 0.01 . 1 . . . . . 4 U H1' . 50247 1 26 . 1 . 1 4 4 U H2' H 1 4.260 0.01 . 1 . . . . . 4 U H2' . 50247 1 27 . 1 . 1 4 4 U H3' H 1 4.410 0.01 . 1 . . . . . 4 U H3' . 50247 1 28 . 1 . 1 4 4 U H4' H 1 4.534 0.01 . 1 . . . . . 4 U H4' . 50247 1 29 . 1 . 1 4 4 U H5 H 1 4.619 0.01 . 1 . . . . . 4 U H5 . 50247 1 30 . 1 . 1 4 4 U H6 H 1 7.342 0.01 . 1 . . . . . 4 U H6 . 50247 1 31 . 1 . 1 4 4 U P P 31 -2.942 0.05 . 1 . . . . . 4 U P . 50247 1 32 . 1 . 1 5 5 G H1' H 1 5.856 0.01 . 1 . . . . . 5 G H1' . 50247 1 33 . 1 . 1 5 5 G H2' H 1 4.350 0.01 . 1 . . . . . 5 G H2' . 50247 1 34 . 1 . 1 5 5 G H3' H 1 4.974 0.01 . 1 . . . . . 5 G H3' . 50247 1 35 . 1 . 1 5 5 G H4' H 1 4.523 0.01 . 1 . . . . . 5 G H4' . 50247 1 36 . 1 . 1 5 5 G H5' H 1 4.210 0.01 . 2 . . . . . 5 G H5' . 50247 1 37 . 1 . 1 5 5 G H5'' H 1 4.710 0.01 . 2 . . . . . 5 G H5'' . 50247 1 38 . 1 . 1 5 5 G H8 H 1 8.438 0.01 . 1 . . . . . 5 G H8 . 50247 1 39 . 1 . 1 5 5 G P P 31 -5.138 0.05 . 1 . . . . . 5 G P . 50247 1 40 . 1 . 1 6 6 G H1' H 1 6.167 0.01 . 1 . . . . . 6 G H1' . 50247 1 41 . 1 . 1 6 6 G H2' H 1 4.359 0.01 . 1 . . . . . 6 G H2' . 50247 1 42 . 1 . 1 6 6 G H3' H 1 4.742 0.01 . 1 . . . . . 6 G H3' . 50247 1 43 . 1 . 1 6 6 G H4' H 1 4.491 0.01 . 1 . . . . . 6 G H4' . 50247 1 44 . 1 . 1 6 6 G H5' H 1 4.139 0.01 . 2 . . . . . 6 G H5' . 50247 1 45 . 1 . 1 6 6 G H5'' H 1 4.669 0.01 . 2 . . . . . 6 G H5'' . 50247 1 46 . 1 . 1 6 6 G H8 H 1 7.788 0.01 . 1 . . . . . 6 G H8 . 50247 1 47 . 1 . 1 6 6 G P P 31 -4.305 0.05 . 1 . . . . . 6 G P . 50247 1 48 . 1 . 1 7 7 LLT H1' H 1 6.051 0.01 . 1 . . . . . 7 T H1' . 50247 1 49 . 1 . 1 7 7 LLT H2' H 1 2.072 0.01 . 1 . . . . . 7 T H2' . 50247 1 50 . 1 . 1 7 7 LLT H2'' H 1 2.242 0.01 . 1 . . . . . 7 T H2'' . 50247 1 51 . 1 . 1 7 7 LLT H3' H 1 4.456 0.01 . 1 . . . . . 7 T H3' . 50247 1 52 . 1 . 1 7 7 LLT H4' H 1 4.052 0.01 . 1 . . . . . 7 T H4' . 50247 1 53 . 1 . 1 7 7 LLT H5 H 1 5.131 0.01 . 1 . . . . . 7 T H5 . 50247 1 54 . 1 . 1 7 7 LLT H5' H 1 4.046 0.01 . 2 . . . . . 7 T H5' . 50247 1 55 . 1 . 1 7 7 LLT H5'' H 1 4.174 0.01 . 2 . . . . . 7 T H5'' . 50247 1 56 . 1 . 1 7 7 LLT H6 H 1 7.455 0.01 . 1 . . . . . 7 T H6 . 50247 1 57 . 1 . 1 7 7 LLT H7 H 1 1.603 0.01 . 1 . . . . . 7 T H7 . 50247 1 58 . 1 . 1 7 7 LLT P P 31 -3.889 0.05 . 1 . . . . . 7 T P . 50247 1 stop_ save_