data_34467 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pre-folded structures govern folding pathways of human telomeric G-quadruplexes ; _BMRB_accession_number 34467 _BMRB_flat_file_name bmr34467.str _Entry_type original _Submission_date 2019-12-17 _Accession_date 2019-12-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang B. . . 2 Frelih T. . . 3 Plavec J. . . 4 Sket P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-15 update BMRB 'update entry citation' 2020-01-02 original author 'original release' stop_ _Original_release_date 2019-12-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pre-folded structures govern folding pathways of human telomeric G-quadruplexes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31950178 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baifan W. . . 2 Tjasa F. . . 3 Janez P. . . 4 Primoz S. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 48 _Journal_issue 4 _Journal_ISSN 1362-4962 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2189 _Page_last 2197 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human telomeric G-quadruplexes' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 7287.690 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; TAGGGTTAGGGTTAGGGTTA GGG ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DG 4 DG 5 DG 6 DT 7 DT 8 DA 9 DG 10 DG 11 DG 12 DT 13 DT 14 DA 15 DG 16 DG 17 DG 18 DT 19 DT 20 DA 21 DG 22 DG 23 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM 8% 13C, 8% 15N GCN, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[8% 13C; 8% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM GCN, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Amber _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'Agilent Agilent Technologies DD2 600 MHz NMR spectrometer' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_1D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 5 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '1D 1H-15N HSQC' '2D NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DT H3 H 11.050 0.000 1 2 1 1 DT H6 H 7.420 0.000 1 3 1 1 DT H71 H 1.630 0.000 1 4 1 1 DT H72 H 1.630 0.000 1 5 1 1 DT H73 H 1.630 0.000 1 6 2 2 DA H61 H 9.820 0.000 1 7 2 2 DA H62 H 10.830 0.000 1 8 3 3 DG H1 H 10.830 0.000 1 9 4 4 DG H1 H 10.700 0.000 1 10 5 5 DG H1 H 10.160 0.000 1 11 6 6 DT H3 H 11.210 0.000 1 12 6 6 DT H6 H 7.910 0.000 1 13 6 6 DT H71 H 1.980 0.000 1 14 6 6 DT H72 H 1.980 0.000 1 15 6 6 DT H73 H 1.980 0.000 1 16 7 7 DT H3 H 10.580 0.000 1 17 7 7 DT H6 H 7.190 0.000 1 18 7 7 DT H71 H 1.680 0.000 1 19 7 7 DT H72 H 1.680 0.000 1 20 7 7 DT H73 H 1.680 0.000 1 21 8 8 DA H61 H 6.800 0.000 1 22 8 8 DA H62 H 7.630 0.000 1 23 9 9 DG H1 H 11.210 0.000 1 24 10 10 DG H1 H 12.090 0.000 1 25 11 11 DG H1 H 12.780 0.000 1 26 12 12 DT H3 H 12.600 0.000 1 27 12 12 DT H6 H 7.570 0.000 1 28 12 12 DT H71 H 1.630 0.000 1 29 12 12 DT H72 H 1.630 0.000 1 30 12 12 DT H73 H 1.630 0.000 1 31 13 13 DT H3 H 10.870 0.000 1 32 13 13 DT H6 H 7.370 0.000 1 33 13 13 DT H71 H 1.750 0.000 1 34 13 13 DT H72 H 1.750 0.000 1 35 13 13 DT H73 H 1.750 0.000 1 36 16 16 DG H1 H 11.720 0.000 1 37 17 17 DG H1 H 13.820 0.000 1 38 18 18 DT H3 H 12.090 0.000 1 39 18 18 DT H6 H 7.700 0.000 1 40 18 18 DT H71 H 1.870 0.000 1 41 18 18 DT H72 H 1.870 0.000 1 42 18 18 DT H73 H 1.870 0.000 1 43 19 19 DT H3 H 14.020 0.000 1 44 19 19 DT H6 H 7.720 0.000 1 45 19 19 DT H71 H 1.490 0.000 1 46 19 19 DT H72 H 1.490 0.000 1 47 19 19 DT H73 H 1.490 0.000 1 48 20 20 DA H61 H 9.050 0.000 1 49 20 20 DA H62 H 11.090 0.000 1 50 21 21 DG H1 H 11.460 0.000 1 stop_ save_