data_5562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR conformational study of proposed quadruplex hexanucleotide d(CCGCGG)2 in solution ; _BMRB_accession_number 5562 _BMRB_flat_file_name bmr5562.str _Entry_type new _Submission_date 2002-10-18 _Accession_date 2002-10-18 _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 Monleon Daniel . . 2 Celda Bernardo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-16 update BMRB 'update DNA residue label to two-letter code' 2003-04-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Study of Hexanucleotide d(CCGCGG)2 Containing Two Triplet Repeats of Fragile X Syndrome ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22533216 _PubMed_ID 12646170 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monleon Daniel . . 2 Esteve Vicent . . 3 Celda Bernardo . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 303 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 90 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_CCGCGG _Saveframe_category molecular_system _Mol_system_name CCGCGG _Abbreviation_common CCGCGG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CCGCGG, subunit 1' $CCGCGG 'CCGCGG, subunit 2' $CCGCGG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'CCGCGG, subunit 1' 1 'CCGCGG, subunit 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CCGCGG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common CCGCGG _Abbreviation_common CCGCGG _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence CCGCGG loop_ _Residue_seq_code _Residue_label 1 DC 2 DC 3 DG 4 DC 5 DG 6 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 _Details $CCGCGG . . . . . . Unclassified. 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 $CCGCGG 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CCGCGG . mM 0.9 1.1 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.00 external direct cylindrical external parallel 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CCGCGG, subunit 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 DC H5 H 5.84 0.02 1 2 . 1 DC H6 H 6.35 0.02 1 3 . 1 DC H1' H 5.86 0.02 1 4 . 1 DC H2' H 1.96 0.02 1 5 . 1 DC H2'' H 2.42 0.02 1 6 . 1 DC H3' H 4.55 0.02 1 7 . 1 DC H4' H 4.01 0.02 1 8 . 1 DC H5' H 3.61 0.02 1 9 . 1 DC H5'' H 3.69 0.02 1 10 . 2 DC H5 H 5.60 0.02 1 11 . 2 DC H6 H 7.49 0.02 1 12 . 2 DC H1' H 5.48 0.02 1 13 . 2 DC H2' H 2.06 0.02 1 14 . 2 DC H2'' H 2.35 0.02 1 15 . 2 DC H3' H 4.77 0.02 1 16 . 2 DC H4' H 4.03 0.02 1 17 . 2 DC H5' H 3.95 0.02 1 18 . 2 DC H5'' H 4.05 0.02 1 19 . 3 DG H8 H 7.87 0.02 1 20 . 3 DG H1' H 5.82 0.02 1 21 . 3 DG H2' H 2.59 0.02 1 22 . 3 DG H2'' H 2.64 0.02 1 23 . 3 DG H3' H 4.88 0.02 1 24 . 3 DG H4' H 4.28 0.02 1 25 . 3 DG H5' H 4.02 0.02 1 26 . 3 DG H5'' H 4.05 0.02 1 27 . 4 DC H5 H 5.35 0.02 1 28 . 4 DC H6 H 7.25 0.02 1 29 . 4 DC H1' H 5.58 0.02 1 30 . 4 DC H2' H 1.75 0.02 1 31 . 4 DC H2'' H 2.17 0.02 1 32 . 4 DC H3' H 4.72 0.02 1 33 . 4 DC H4' H 4.05 0.02 1 34 . 5 DG H8 H 7.78 0.02 1 35 . 5 DG H1' H 5.54 0.02 1 36 . 5 DG H2' H 2.55 0.02 1 37 . 5 DG H2'' H 2.61 0.02 1 38 . 5 DG H3' H 4.84 0.02 1 39 . 5 DG H4' H 4.23 0.02 1 40 . 5 DG H5' H 3.91 0.02 1 41 . 5 DG H5'' H 3.99 0.02 1 42 . 6 DG H8 H 7.73 0.02 1 43 . 6 DG H1' H 6.04 0.02 1 44 . 6 DG H2' H 2.24 0.02 1 45 . 6 DG H2'' H 2.42 0.02 1 46 . 6 DG H3' H 4.54 0.02 1 47 . 6 DG H4' H 4.12 0.02 1 48 . 6 DG H5' H 4.03 0.02 1 49 . 6 DG H5'' H 4.13 0.02 1 stop_ save_