data_4187 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nuclear Magnetic Resonance Structure of d(GCATATGATAG).d(CTATCATATGC): A Consensus Sequence for Promoters Recognized by Sigma-K RNA Polymerase ; _BMRB_accession_number 4187 _BMRB_flat_file_name bmr4187.str _Entry_type new _Submission_date 1998-08-16 _Accession_date 1998-08-16 _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 Tonelli M. . . 2 Ragg E. . . 3 Bianucci A. M. . 4 Lesiak K. . . 5 James T. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 "coupling constants" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2000-01-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Tonelli, M., Ragg, E., Bianucci, A. M., Lesiak, K., and James, T. L., "Nuclear Magnetic Resonance Structure of d(GCATATGATAG).d(CTATCATATGC): A Consensus Sequence for Promoters Recognized by Sigma-K RNA Polymerase," Biochemistry 37, 11745-11761 (1998). ; _Citation_title ; Nuclear Magnetic Resonance Structure of d(GCATATGATAG).d(CTATCATATGC): A Consensus Sequence for Promoters Recognized by Sigma-K RNA Polymerase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98384140 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tonelli M. . . 2 Ragg E. . . 3 Bianucci A. M. . 4 Lesiak K. . . 5 James T. L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11745 _Page_last 11761 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_system_sigma-K_promoter _Saveframe_category molecular_system _Mol_system_name 'Sigma-K RNA Polymerase Promoter Consensus Sequence' _Abbreviation_common 'sigma-K promoter' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA 1' $DNA_1 'DNA 2' $DNA_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state duplex _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DNA_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'Promoter strand 1' _Abbreviation_common 'DNA 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence GCATATGATAG loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DA 4 DT 5 DA 6 DT 7 DG 8 DA 9 DT 10 DA 11 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'Promoter strand 2' _Abbreviation_common 'DNA 2' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence CTATCATATGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 DC 2 13 DT 3 14 DA 4 15 DT 5 16 DC 6 17 DA 7 18 DT 8 19 DA 9 20 DT 10 21 DG 11 22 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1skp . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_1 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis $DNA_2 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis 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 $DNA_1 'chemical synthesis' . . . . . $DNA_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_1 2.5 mM . $DNA_2 2.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name Striker _Version . loop_ _Task 'Spectral processing' stop_ _Details . save_ save_software_two _Saveframe_category software _Name Sparky _Version . loop_ _Task 'Spectral assignment' stop_ _Details . save_ save_software_three _Saveframe_category software _Name AMBER _Version . loop_ _Task ; Structure calculation via molecular dynamic simulations ; stop_ _Details . save_ save_software_four _Saveframe_category software _Name DNAminiCarlo _Version . loop_ _Task 'Structure calculation via Monte Carlo calculations' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ save_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 n/a temperature 298.0 0.1 K 'ionic strength' 0.5 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 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_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'DNA 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 DG H1 H 12.89 0.003 1 2 . 1 DG H8 H 7.96 0.003 1 3 . 1 DG H1' H 5.99 0.003 1 4 . 1 DG H2' H 2.63 0.003 1 5 . 1 DG H2'' H 2.80 0.003 1 6 . 1 DG H3' H 4.86 0.003 1 7 . 1 DG H4' H 4.25 0.003 1 8 . 1 DG H5' H 3.73 0.003 1 9 . 1 DG H5'' H 3.73 0.003 1 10 . 2 DC H41 H 8.26 0.003 1 11 . 2 DC H42 H 6.41 0.003 1 12 . 2 DC H6 H 7.48 0.003 1 13 . 2 DC H5 H 5.44 0.003 1 14 . 2 DC H1' H 5.70 0.003 1 15 . 2 DC H2' H 2.19 0.003 1 16 . 2 DC H2'' H 2.51 0.003 1 17 . 2 DC H3' H 4.91 0.003 1 18 . 3 DA H2 H 7.66 0.003 1 19 . 3 DA H62 H 6.16 0.003 1 20 . 3 DA H8 H 8.36 0.003 1 21 . 3 DA H1' H 6.31 0.003 1 22 . 3 DA H2' H 2.74 0.003 1 23 . 3 DA H2'' H 3.00 0.003 1 24 . 3 DA H3' H 5.06 0.003 1 25 . 3 DA H4' H 4.47 0.003 1 26 . 3 DA H5' H 4.23 0.003 1 27 . 3 DA H5'' H 4.14 0.003 1 28 . 4 DT H3 H 13.08 0.003 1 29 . 4 DT H6 H 7.19 0.003 1 30 . 4 DT H71 H 1.51 0.003 1 31 . 4 DT H72 H 1.51 0.003 1 32 . 4 DT H73 H 1.51 0.003 1 33 . 4 DT H1' H 5.70 0.003 1 34 . 4 DT H2' H 2.11 0.003 1 35 . 4 DT H2'' H 2.50 0.003 1 36 . 4 DT H3' H 4.90 0.003 1 37 . 5 DA H2 H 7.16 0.003 1 38 . 5 DA H8 H 8.25 0.003 1 39 . 5 DA H1' H 6.21 0.003 1 40 . 5 DA H2' H 2.61 0.003 1 41 . 5 DA H2'' H 2.91 0.003 1 42 . 5 DA H3' H 5.02 0.003 1 43 . 5 DA H4' H 4.43 0.003 1 44 . 6 DT H3 H 13.24 0.003 1 45 . 6 DT H6 H 7.06 0.003 1 46 . 6 DT H71 H 1.35 0.003 1 47 . 6 DT H72 H 1.35 0.003 1 48 . 6 DT H73 H 1.35 0.003 1 49 . 6 DT H1' H 5.70 0.003 1 50 . 6 DT H2' H 1.95 0.003 1 51 . 6 DT H2'' H 2.38 0.003 1 52 . 6 DT H3' H 4.87 0.003 1 53 . 7 DG H1 H 12.09 0.003 1 54 . 7 DG H21 H 7.05 0.003 1 55 . 7 DG H8 H 7.82 0.003 1 56 . 7 DG H1' H 5.60 0.003 1 57 . 7 DG H2' H 2.65 0.003 1 58 . 7 DG H2'' H 2.76 0.003 1 59 . 7 DG H3' H 5.01 0.003 1 60 . 7 DG H4' H 4.35 0.003 1 61 . 7 DG H5' H 4.14 0.003 1 62 . 7 DG H5'' H 4.07 0.003 1 63 . 8 DA H2 H 7.70 0.003 1 64 . 8 DA H62 H 5.79 0.003 1 65 . 8 DA H8 H 8.17 0.003 1 66 . 8 DA H1' H 6.20 0.003 1 67 . 8 DA H2' H 2.60 0.003 1 68 . 8 DA H2'' H 2.89 0.003 1 69 . 8 DA H3' H 5.00 0.003 1 70 . 8 DA H4' H 4.46 0.003 1 71 . 9 DT H3 H 13.32 0.003 1 72 . 9 DT H6 H 7.14 0.003 1 73 . 9 DT H71 H 1.41 0.003 1 74 . 9 DT H72 H 1.41 0.003 1 75 . 9 DT H73 H 1.41 0.003 1 76 . 9 DT H1' H 5.58 0.003 1 77 . 9 DT H2' H 1.93 0.003 1 78 . 9 DT H2'' H 2.29 0.003 1 79 . 9 DT H4' H 4.12 0.003 1 80 . 10 DA H2 H 7.44 0.003 1 81 . 10 DA H61 H 7.69 0.003 1 82 . 10 DA H62 H 6.26 0.003 1 83 . 10 DA H8 H 8.16 0.003 1 84 . 10 DA H1' H 6.07 0.003 1 85 . 10 DA H2' H 2.67 0.003 1 86 . 10 DA H2'' H 2.86 0.003 1 87 . 10 DA H3' H 5.03 0.003 1 88 . 10 DA H4' H 4.40 0.003 1 89 . 10 DA H5' H 4.14 0.003 1 90 . 10 DA H5'' H 4.07 0.003 1 91 . 11 DG H1 H 12.99 0.003 1 92 . 11 DG H8 H 7.69 0.003 1 93 . 11 DG H1' H 6.02 0.003 1 94 . 11 DG H2' H 2.43 0.003 1 95 . 11 DG H2'' H 2.28 0.003 1 96 . 11 DG H3' H 4.64 0.003 1 97 . 11 DG H4' H 4.19 0.003 1 98 . 11 DG H5' H 4.14 0.003 1 99 . 11 DG H5'' H 4.27 0.003 1 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'DNA 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 . 1 DC H41 H 7.72 0.003 1 2 . 1 DC H42 H 6.95 0.003 1 3 . 1 DC H5 H 5.93 0.003 1 4 . 1 DC H6 H 7.85 0.003 1 5 . 1 DC H1' H 5.89 0.003 1 6 . 1 DC H2' H 2.20 0.003 1 7 . 1 DC H2'' H 2.58 0.003 1 8 . 1 DC H3' H 4.68 0.003 1 9 . 1 DC H4' H 4.11 0.003 1 10 . 1 DC H5' H 3.81 0.003 2 11 . 1 DC H5'' H 3.81 0.003 2 12 . 2 DT H3 H 13.58 0.003 1 13 . 2 DT H6 H 7.60 0.003 1 14 . 2 DT H71 H 1.73 0.003 1 15 . 2 DT H72 H 1.73 0.003 1 16 . 2 DT H73 H 1.73 0.003 1 17 . 2 DT H1' H 5.79 0.003 1 18 . 2 DT H2' H 2.31 0.003 1 19 . 2 DT H2'' H 2.61 0.003 1 20 . 2 DT H3' H 4.94 0.003 1 21 . 2 DT H4' H 4.24 0.003 1 22 . 2 DT H5' H 4.10 0.003 1 23 . 2 DT H5'' H 4.05 0.003 1 24 . 3 DA H2 H 7.47 0.003 1 25 . 3 DA H62 H 6.35 0.003 1 26 . 3 DA H8 H 8.40 0.003 1 27 . 3 DA H1' H 6.33 0.003 1 28 . 3 DA H2' H 2.74 0.003 1 29 . 3 DA H2'' H 3.00 0.003 1 30 . 3 DA H3' H 5.06 0.003 1 31 . 3 DA H4' H 4.48 0.003 1 32 . 3 DA H5' H 4.24 0.003 1 33 . 3 DA H5'' H 4.17 0.003 1 34 . 4 DT H3 H 13.34 0.003 1 35 . 4 DT H6 H 7.18 0.003 1 36 . 4 DT H71 H 1.41 0.003 1 37 . 4 DT H72 H 1.41 0.003 1 38 . 4 DT H73 H 1.41 0.003 1 39 . 4 DT H1' H 5.90 0.003 1 40 . 4 DT H2' H 2.06 0.003 1 41 . 4 DT H2'' H 2.47 0.003 1 42 . 4 DT H3' H 4.87 0.003 1 43 . 4 DT H4' H 4.22 0.003 1 44 . 5 DC H41 H 8.19 0.003 1 45 . 5 DC H42 H 6.62 0.003 1 46 . 5 DC H5 H 5.62 0.003 1 47 . 5 DC H6 H 7.52 0.003 1 48 . 5 DC H1' H 5.62 0.003 1 49 . 5 DC H2' H 2.14 0.003 1 50 . 5 DC H2'' H 2.45 0.003 1 51 . 5 DC H3' H 4.86 0.003 1 52 . 5 DC H4' H 4.16 0.003 1 53 . 6 DA H2 H 7.47 0.003 1 54 . 6 DA H61 H 7.48 0.003 1 55 . 6 DA H62 H 6.12 0.003 1 56 . 6 DA H8 H 8.29 0.003 1 57 . 6 DA H1' H 6.21 0.003 1 58 . 6 DA H2' H 2.66 0.003 1 59 . 6 DA H2'' H 2.94 0.003 1 60 . 6 DA H3' H 5.01 0.003 1 61 . 6 DA H4' H 4.42 0.003 1 62 . 6 DA H5' H 4.18 0.003 1 63 . 6 DA H5'' H 4.12 0.003 1 64 . 7 DT H3 H 13.06 0.003 1 65 . 7 DT H6 H 7.17 0.003 1 66 . 7 DT H71 H 1.45 0.003 1 67 . 7 DT H72 H 1.45 0.003 1 68 . 7 DT H73 H 1.45 0.003 1 69 . 7 DT H1' H 5.67 0.003 1 70 . 7 DT H2' H 2.11 0.003 1 71 . 7 DT H2'' H 2.49 0.003 1 72 . 7 DT H3' H 4.88 0.003 1 73 . 7 DT H4' H 4.20 0.003 1 74 . 8 DA H2 H 7.19 0.003 1 75 . 8 DA H8 H 8.24 0.003 1 76 . 8 DA H1' H 6.22 0.003 1 77 . 8 DA H2' H 2.62 0.003 1 78 . 8 DA H2'' H 2.92 0.003 1 79 . 8 DA H3' H 5.01 0.003 1 80 . 8 DA H4' H 4.42 0.003 1 81 . 9 DT H3 H 13.45 0.003 1 82 . 9 DT H6 H 7.10 0.003 1 83 . 9 DT H71 H 1.37 0.003 1 84 . 9 DT H72 H 1.37 0.003 1 85 . 9 DT H73 H 1.37 0.003 1 86 . 9 DT H1' H 5.76 0.003 1 87 . 9 DT H2' H 1.98 0.003 1 88 . 9 DT H2'' H 2.38 0.003 1 89 . 9 DT H3' H 4.87 0.003 1 90 . 10 DG H1 H 12.59 0.003 1 91 . 10 DG H8 H 7.86 0.003 1 92 . 10 DG H1' H 5.92 0.003 1 93 . 10 DG H2' H 2.60 0.003 1 94 . 10 DG H2'' H 2.70 0.003 1 95 . 10 DG H3' H 4.98 0.003 1 96 . 10 DG H4' H 4.37 0.003 1 97 . 11 DC H41 H 8.02 0.003 1 98 . 11 DC H42 H 6.49 0.003 1 99 . 11 DC H5 H 5.41 0.003 1 100 . 11 DC H6 H 7.46 0.003 1 101 . 11 DC H1' H 6.20 0.003 1 102 . 11 DC H2' H 2.19 0.003 1 103 . 11 DC H2'' H 2.19 0.003 1 104 . 11 DC H3' H 4.51 0.003 1 105 . 11 DC H4' H 4.07 0.003 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_one _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H 600 _Mol_system_component_name 'DNA 1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHH 1 DG H1' 1 G H2' 9.1 . . 0.3 2 3JHH 1 DG H1' 1 G H2'' 5.7 . . 0.3 3 3JHH 1 DG H2' 1 G H3' 4.9 . . 0.5 4 3JHH 1 DG H2'' 1 G H3' 2.4 . . 0.5 5 3JHH 6 DT H1' 6 T H2' 8.9 . . 0.3 6 3JHH 6 DT H1' 6 T H2'' 6.6 . . 0.3 7 3JHH 6 DT H2' 6 T H3' 7.0 . . 0.5 8 3JHH 6 DT H2'' 6 T H3' 2.3 . . 0.5 9 3JHH 7 DG H1' 7 G H2' 9.4 . . 0.3 10 3JHH 7 DG H1' 7 G H2'' 6.0 . . 0.3 11 3JHH 7 DG H2' 7 G H3' 5.0 . . 0.5 12 3JHH 7 DG H2'' 7 G H3' 2.4 . . 0.5 13 3JHH 9 DT H1' 9 T H2' 8.7 . . 0.3 14 3JHH 9 DT H1' 9 T H2'' 6.6 . . 0.3 15 3JHH 9 DT H2' 9 T H3' 7.0 . . 0.5 16 3JHH 9 DT H2'' 9 T H3' 2.6 . . 0.5 17 3JHH 10 DA H1' 10 A H2' 9.5 . . 0.3 18 3JHH 10 DA H1' 10 A H2'' 5.4 . . 0.3 19 3JHH 10 DA H2' 10 A H3' 4.9 . . 0.5 20 3JHH 10 DA H2'' 10 A H3' 2.3 . . 0.5 21 3JHH 11 DG H1' 11 G H2' 8.5 . . 0.3 22 3JHH 11 DG H1' 11 G H2'' 6.2 . . 0.3 23 3JHH 11 DG H2' 11 G H3' 6.5 . . 0.5 24 3JHH 11 DG H2'' 11 G H3' 3.1 . . 0.5 stop_ save_ save_coupling_constants_two _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H 600 _Mol_system_component_name 'DNA 2' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHH 1 DC H1' 1 DC H2' 5.4 . . 0.3 2 3JHH 1 DC H1' 1 DC H2'' 6.8 . . 0.3 3 3JHH 1 DC H2' 1 DC H3' 6.6 . . 0.5 4 3JHH 1 DC H2'' 1 DC H3' 5.5 . . 0.5 5 3JHH 2 DT H1' 2 DT H2' 9.8 . . 0.3 6 3JHH 2 DT H1' 2 DT H2'' 5.8 . . 0.3 7 3JHH 2 DT H2' 2 DT H3' 5.7 . . 0.5 8 3JHH 2 DT H2'' 2 DT H3' 2.1 . . 0.5 9 3JHH 4 DT H1' 4 DT H2' 8.8 . . 0.3 10 3JHH 4 DT H1' 4 DT H2'' 5.9 . . 0.3 11 3JHH 4 DT H2' 4 DT H3' 7.1 . . 0.5 12 3JHH 4 DT H2'' 4 DT H3' 3.4 . . 0.5 13 3JHH 5 DC H1' 5 DC H2' 8.4 . . 0.3 14 3JHH 5 DC H1' 5 DC H2'' 6.6 . . 0.3 15 3JHH 5 DC H2' 5 DC H3' 6.8 . . 0.5 16 3JHH 5 DC H2'' 5 DC H3' 2.3 . . 0.5 17 3JHH 9 DT H1' 9 DT H2' 8.5 . . 0.3 18 3JHH 9 DT H1' 9 DT H2'' 5.9 . . 0.3 19 3JHH 9 DT H2' 9 DT H3' 7.0 . . 0.5 20 3JHH 9 DT H2'' 9 DT H3' 3.4 . . 0.5 21 3JHH 10 DG H1' 10 DG H2' 9.2 . . 0.3 22 3JHH 10 DG H1' 10 DG H2'' 5.6 . . 0.3 23 3JHH 10 DG H2' 10 DG H3' 5.2 . . 0.5 24 3JHH 10 DG H2'' 10 DG H3' 2.5 . . 0.5 stop_ save_