data_7392 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the IQ-modified Dodecamer CTC[IQ]GGCGCCATC ; _BMRB_accession_number 7392 _BMRB_flat_file_name bmr7392.str _Entry_type new _Submission_date 2007-06-29 _Accession_date 2007-08-30 _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 F. . . 2 Elmquist C. E. . 3 Stover J. S. . 4 Rizzo C. J. . 5 Stone M. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 173 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2010-06-03 update BMRB 'edit assembly name' 2008-02-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'DNA Sequence Modulates Conformation of the Food Mutagen 2-Amino-3-methylimidazo[4,5-f]quinoline (IQ) in the Recognition Sequence of the NarI Restriction Enzyme' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17602664 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang F. . . 2 Elmquist C. E. . 3 Stover J. S. . 4 Rizzo C. J. . 5 Stone M. P. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8498 _Page_last 8516 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CTC[IQ]GGCGCCATC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Strand 1' $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' 'Strand 2' $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' GIQ $GIQ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; _struct_conn.id _struct_conn.conn_type_id _struct_conn.ndb_PDB_id _struct_conn.ndb_ptnr1_mod_name _struct_conn.ndb_ptnr1_replaced_atom _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ndb_ptnr1_label_alt_loc _struct_conn.ndb_ptnr1_label_ins_code _struct_conn.ndb_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ndb_ptnr2_label_alt_loc _struct_conn.ndb_ptnr2_label_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.ndb_ptnr3_label_atom_id _struct_conn.ndb_ptnr3_label_seq_id _struct_conn.ndb_ptnr3_label_comp_id _struct_conn.ndb_ptnr3_label_asym_id _struct_conn.ndb_ptnr3_label_alt_loc _struct_conn.ndb_ptnr3_label_ins_code _struct_conn.details covale1 covale ? ? ? A G 4 C8 ? ? ? 1_555 C GIQ . N10 ? ? A G 4 A GIQ 25 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? ? ? A C 1 N3 ? ? ? 1_555 B G 12 N1 ? ? A C 1 B G 24 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? ? ? A C 1 N4 ? ? ? 1_555 B G 12 O6 ? ? A C 1 B G 24 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? ? ? A C 1 O2 ? ? ? 1_555 B G 12 N2 ? ? A C 1 B G 24 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? ? ? A T 2 N3 ? ? ? 1_555 B A 11 N1 ? ? A T 2 B A 23 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? ? ? A T 2 O4 ? ? ? 1_555 B A 11 N6 ? ? A T 2 B A 23 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? ? ? A C 3 N3 ? ? ? 1_555 B G 10 N1 ? ? A C 3 B G 22 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog7 hydrog ? ? ? A C 3 N4 ? ? ? 1_555 B G 10 O6 ? ? A C 3 B G 22 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog8 hydrog ? ? ? A C 3 O2 ? ? ? 1_555 B G 10 N2 ? ? A C 3 B G 22 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog9 hydrog ? ? ? A G 5 N1 ? ? ? 1_555 B C 8 N3 ? ? A G 5 B C 20 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog10 hydrog ? ? ? A G 5 N2 ? ? ? 1_555 B C 8 O2 ? ? A G 5 B C 20 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog11 hydrog ? ? ? A G 5 O6 ? ? ? 1_555 B C 8 N4 ? ? A G 5 B C 20 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog12 hydrog ? ? ? A C 6 N3 ? ? ? 1_555 B G 7 N1 ? ? A C 6 B G 19 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog13 hydrog ? ? ? A C 6 N4 ? ? ? 1_555 B G 7 O6 ? ? A C 6 B G 19 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog14 hydrog ? ? ? A C 6 O2 ? ? ? 1_555 B G 7 N2 ? ? A C 6 B G 19 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog15 hydrog ? ? ? A G 7 N1 ? ? ? 1_555 B C 6 N3 ? ? A G 7 B C 18 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog16 hydrog ? ? ? A G 7 N2 ? ? ? 1_555 B C 6 O2 ? ? A G 7 B C 18 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog17 hydrog ? ? ? A G 7 O6 ? ? ? 1_555 B C 6 N4 ? ? A G 7 B C 18 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog18 hydrog ? ? ? A C 8 N3 ? ? ? 1_555 B G 5 N1 ? ? A C 8 B G 17 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog19 hydrog ? ? ? A C 8 N4 ? ? ? 1_555 B G 5 O6 ? ? A C 8 B G 17 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog20 hydrog ? ? ? A C 8 O2 ? ? ? 1_555 B G 5 N2 ? ? A C 8 B G 17 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog21 hydrog ? ? ? A C 9 N3 ? ? ? 1_555 B G 4 N1 ? ? A C 9 B G 16 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog22 hydrog ? ? ? A C 9 N4 ? ? ? 1_555 B G 4 O6 ? ? A C 9 B G 16 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog23 hydrog ? ? ? A C 9 O2 ? ? ? 1_555 B G 4 N2 ? ? A C 9 B G 16 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog24 hydrog ? ? ? A A 10 N1 ? ? ? 1_555 B T 3 N3 ? ? A A 10 B T 15 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog25 hydrog ? ? ? A A 10 N6 ? ? ? 1_555 B T 3 O4 ? ? A A 10 B T 15 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog26 hydrog ? ? ? A T 11 N3 ? ? ? 1_555 B A 2 N1 ? ? A T 11 B A 14 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog27 hydrog ? ? ? A T 11 O4 ? ? ? 1_555 B A 2 N6 ? ? A T 11 B A 14 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog28 hydrog ? ? ? A C 12 N3 ? ? ? 1_555 B G 1 N1 ? ? A C 12 B G 13 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog29 hydrog ? ? ? A C 12 N4 ? ? ? 1_555 B G 1 O6 ? ? A C 12 B G 13 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog30 hydrog ? ? ? A C 12 O2 ? ? ? 1_555 B G 1 N2 ? ? A C 12 B G 13 1_555 ? ? ? ? ? ? WATSON-CRICK ; save_ ######################## # Monomeric polymers # ######################## save_5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence CTCGGCGCCATC loop_ _Residue_seq_code _Residue_label 1 DC 2 DT 3 DC 4 DG 5 DG 6 DC 7 DG 8 DC 9 DC 10 DA 11 DT 12 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence GATGGCGCCGAG loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DT 4 DG 5 DG 6 DC 7 DG 8 DC 9 DC 10 DG 11 DA 12 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GIQ _Saveframe_category ligand _Mol_type non-polymer _Name_common "GIQ (3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE)" _BMRB_code . _PDB_code GIQ _Molecular_mass 198.224 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 20 21:52:33 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N3A N3A N N 0 . ? C3A C3A C N 0 . ? C1A C1A C N 0 . ? N1A N1A N N 0 . ? C C C N 0 . ? C4A C4A C N 0 . ? C5A C5A C N 0 . ? C6A C6A C N 0 . ? C10 C10 C N 0 . ? N6A N6A N N 0 . ? C7A C7A C N 0 . ? C8A C8A C N 0 . ? C9A C9A C N 0 . ? N10 N10 N N 0 . ? C2A C2A C N 0 . ? H1 H1 H N 0 . ? H2 H2 H N 0 . ? H3 H3 H N 0 . ? H4A H4A H N 0 . ? H5A H5A H N 0 . ? H7A H7A H N 0 . ? H8A H8A H N 0 . ? H9A H9A H N 0 . ? H101 H101 H N 0 . ? H102 H102 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N3A C3A ? ? SING N3A C ? ? SING N3A C2A ? ? DOUB C3A C1A ? ? SING C3A C4A ? ? SING C1A N1A ? ? SING C1A C10 ? ? DOUB N1A C2A ? ? SING C H1 ? ? SING C H2 ? ? SING C H3 ? ? DOUB C4A C5A ? ? SING C4A H4A ? ? SING C5A C6A ? ? SING C5A H5A ? ? SING C6A C10 ? ? DOUB C6A N6A ? ? DOUB C10 C9A ? ? SING N6A C7A ? ? DOUB C7A C8A ? ? SING C7A H7A ? ? SING C8A C9A ? ? SING C8A H8A ? ? SING C9A H9A ? ? SING N10 C2A ? ? SING N10 H101 ? ? SING N10 H102 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . . . . . . $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . . . . . . 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 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' 'chemical synthesis' . . . . . $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7mM modified duplex, 10mM phosphate buffer with 0.1M NaCl and 0.05mM Na2EDTA (pH 7.0), D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 0.7 mM 'natural abundance' 'phosphate buffer' 10 mM . NaCl 0.1 M . Na2EDTA 0.05 mM . D2O 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.7mM modified duplex, 10mM phosphate buffer with 0.1M NaCl and 0.05mM Na2EDTA (pH 7.0), 90% H2O and 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 0.7 mM 'natural abundance' 'phosphate buffer' 10 mM . NaCl 0.1 M . Na2EDTA 0.05 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ save_FELIX _Saveframe_category software _Name FELIX _Version 95.0 loop_ _Vendor _Address _Electronic_address Biosym/MSI . . stop_ loop_ _Task processing stop_ _Details . save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version 5.2 loop_ _Vendor _Address _Electronic_address Borgias . . stop_ loop_ _Task 'iterative matrix relaxation' stop_ _Details . save_ save_CORMA _Saveframe_category software _Name CORMA _Version 5.2 loop_ _Vendor _Address _Electronic_address Keepers . . stop_ loop_ _Task 'iterative matrix relaxation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model QXI _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model TXI _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_Magnitude_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Magnitude COSY' _Sample_label $sample_1 save_ save_E-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_P-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name P-COSY _Sample_label $sample_1 save_ save_2D_NOESY_6 _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' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' 'Magnitude COSY' E-COSY DQF-COSY P-COSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Strand 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 DC H1' H 5.74 . . 2 1 1 DC H2' H 2.33 . . 3 1 1 DC H2'' H 2.57 . 2 4 1 1 DC H3' H 4.64 . . 5 1 1 DC H4' H 3.99 . . 6 1 1 DC H5' H 3.99 . . 7 1 1 DC H5'' H 3.76 . 2 8 1 1 DC H6 H 7.90 . 1 9 2 2 DT H1' H 5.99 . . 10 2 2 DT H2' H 2.03 . . 11 2 2 DT H2'' H 2.56 . 2 12 2 2 DT H3' H 4.90 . . 13 2 2 DT H4' H 4.17 . . 14 2 2 DT H5' H 3.99 . . 15 2 2 DT H5'' H 3.99 . 2 16 2 2 DT H6 H 7.69 . 1 17 3 3 DC H1' H 5.88 . . 18 3 3 DC H2' H 1.97 . . 19 3 3 DC H2'' H 2.53 . 2 20 3 3 DC H3' H 4.82 . . 21 3 3 DC H4' H 4.22 . . 22 3 3 DC H5' H 4.02 . . 23 3 3 DC H5'' H 7.32 . 2 24 3 3 DC H6 H 5.48 . 1 25 4 4 DG H1' H 6.51 . . 26 4 4 DG H2' H 3.59 . . 27 4 4 DG H2'' H 2.21 . 2 28 4 4 DG H3' H 4.92 . . 29 4 4 DG H4' H 4.24 . . 30 5 5 DG H1' H 5.73 . . 31 5 5 DG H2' H 2.35 . . 32 5 5 DG H2'' H 2.47 . 2 33 5 5 DG H3' H 4.97 . . 34 5 5 DG H4' H 4.37 . . 35 5 5 DG H5' H 4.13 . . 36 5 5 DG H5'' H 3.88 . 2 37 6 6 DC H1' H 5.59 . . 38 6 6 DC H2' H 1.87 . . 39 6 6 DC H2'' H 2.27 . 2 40 6 6 DC H3' H 4.85 . . 41 6 6 DC H4' H 4.06 . . 42 6 6 DC H5' H 4.87 . . 43 6 6 DC H5'' H 4.02 . 2 44 6 6 DC H6 H 7.23 . 1 45 7 7 DG H1' H 5.69 . . 46 7 7 DG H2' H 2.49 . . 47 7 7 DG H2'' H 2.55 . 2 48 7 7 DG H3' H 4.83 . . 49 7 7 DG H4' H 4.31 . . 50 7 7 DG H5' H 7.82 . . 51 8 8 DC H1' H 5.76 . . 52 8 8 DC H2' H 1.92 . . 53 8 8 DC H2'' H 2.29 . 2 54 8 8 DC H3' H 4.75 . . 55 8 8 DC H4' H 4.06 . . 56 8 8 DC H5' H 3.92 . . 57 8 8 DC H5'' H 3.99 . 2 58 8 8 DC H6 H 7.29 . 1 59 9 9 DC H1' H 5.30 . . 60 9 9 DC H2' H 1.91 . . 61 9 9 DC H2'' H 2.37 . 2 62 9 9 DC H3' H 4.80 . . 63 9 9 DC H4' H 3.92 . . 64 9 9 DC H5' H 3.97 . . 65 9 9 DC H5'' H 3.93 . 2 66 10 10 DA H1' H 6.16 . . 67 10 10 DA H2' H 2.69 . . 68 10 10 DA H2'' H 2.91 . 2 69 10 10 DA H3' H 4.99 . . 70 10 10 DA H4' H 4.30 . . 71 10 10 DA H5' H 4.05 . . 72 10 10 DA H5'' H 4.18 . 2 73 10 10 DA H8 H 7.72 . 1 74 11 11 DT H1' H 5.89 . . 75 11 11 DT H2' H 2.00 . . 76 11 11 DT H2'' H 2.43 . 2 77 11 11 DT H3' H 4.82 . . 78 11 11 DT H4' H 4.70 . . 79 11 11 DT H5' H 4.02 . . 80 11 11 DT H5'' H 7.19 . 2 81 12 12 DC H1' H 6.13 . . 82 12 12 DC H2' H 2.10 . . 83 12 12 DC H2'' H 2.15 . 2 84 12 12 DC H3' H 4.54 . . 85 12 12 DC H4' H 3.88 . . 86 12 12 DC H5' H 7.59 . . 87 12 12 DC H5'' H 5.55 . 2 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' 'Magnitude COSY' E-COSY DQF-COSY P-COSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Strand 2' _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 13 1 DG H1' H 5.53 . . 2 13 1 DG H2' H 2.13 . . 3 13 1 DG H2'' H 2.65 . 2 4 13 1 DG H3' H 4.84 . . 5 13 1 DG H4' H 4.17 . . 6 13 1 DG H5' H 3.57 . . 7 13 1 DG H5'' H 3.68 . 2 8 14 2 DA H1' H 6.18 . . 9 14 2 DA H2' H 2.72 . . 10 14 2 DA H2'' H 2.93 . 2 11 14 2 DA H3' H 4.92 . . 12 14 2 DA H4' H 4.35 . . 13 14 2 DA H5' H 4.01 . . 14 14 2 DA H5'' H 4.14 . 2 15 14 2 DA H8 H 7.93 . 1 16 15 3 DT H1' H 5.57 . . 17 15 3 DT H2' H 1.82 . . 18 15 3 DT H2'' H 2.21 . 2 19 15 3 DT H3' H 4.92 . . 20 15 3 DT H4' H 4.02 . . 21 15 3 DT H5' H 3.91 . . 22 15 3 DT H5'' H 7.08 . 2 23 16 4 DG H1' H 5.50 . . 24 16 4 DG H2' H 2.48 . . 25 16 4 DG H2'' H 2.58 . 2 26 16 4 DG H3' H 4.94 . . 27 16 4 DG H4' H 4.22 . . 28 16 4 DG H5' H 3.98 . . 29 16 4 DG H5'' H 7.76 . 2 30 17 5 DG H1' H 5.69 . . 31 17 5 DG H2' H 2.39 . . 32 17 5 DG H2'' H 2.52 . 2 33 17 5 DG H3' H 4.84 . . 34 17 5 DG H4' H 4.36 . . 35 17 5 DG H5' H 7.67 . . 36 18 6 DC H1' H 5.47 . . 37 18 6 DC H2' H 1.81 . . 38 18 6 DC H2'' H 2.21 . 2 39 18 6 DC H3' H 4.82 . . 40 18 6 DC H4' H 3.99 . . 41 18 6 DC H5' H 7.20 . . 42 18 6 DC H5'' H 5.08 . 2 43 19 7 DG H1' H 5.73 . . 44 19 7 DG H2' H 2.46 . . 45 19 7 DG H2'' H 2.57 . 2 46 19 7 DG H3' H 5.06 . . 47 19 7 DG H4' H 4.26 . . 48 19 7 DG H5' H 3.99 . . 49 19 7 DG H5'' H 3.98 . 2 50 20 8 DC H1' H 5.82 . . 51 20 8 DC H2' H 1.82 . . 52 20 8 DC H2'' H 2.20 . 2 53 20 8 DC H3' H 4.87 . . 54 20 8 DC H4' H 4.14 . . 55 20 8 DC H5' H 4.08 . . 56 20 8 DC H5'' H 6.85 . 2 57 20 8 DC H6 H 4.97 . 1 58 21 9 DC H1' H 6.42 . . 59 21 9 DC H2' H 2.30 . . 60 21 9 DC H2'' H 2.60 . 2 61 21 9 DC H3' H 4.95 . . 62 21 9 DC H4' H 4.54 . . 63 21 9 DC H5' H 4.05 . . 64 21 9 DC H5'' H 4.14 . 2 65 21 9 DC H6 H 7.99 . 1 66 22 10 DG H1' H 5.06 . . 67 22 10 DG H2' H 2.04 . . 68 22 10 DG H2'' H 2.34 . 2 69 22 10 DG H3' H 4.80 . . 70 22 10 DG H4' H 4.33 . . 71 22 10 DG H5' H 3.94 . . 72 22 10 DG H5'' H 4.23 . 2 73 23 11 DA H1' H 5.89 . . 74 23 11 DA H2' H 2.44 . . 75 23 11 DA H2'' H 2.71 . 2 76 23 11 DA H3' H 4.94 . . 77 23 11 DA H4' H 4.34 . . 78 23 11 DA H5' H 4.23 . . 79 23 11 DA H5'' H 7.94 . 2 80 24 12 DG H1' H 5.85 . . 81 24 12 DG H2' H 2.23 . . 82 24 12 DG H2'' H 2.11 . 2 83 24 12 DG H3' H 4.57 . . 84 24 12 DG H4' H 4.33 . . 85 24 12 DG H5' H 3.87 . . 86 24 12 DG H5'' H 4.00 . 2 stop_ save_