data_18881 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the d3'-hairpin from the Sc.ai5gamma group II intron including the EBS1:dIBS1 RNA:DNA hybrid ; _BMRB_accession_number 18881 _BMRB_flat_file_name bmr18881.str _Entry_type original _Submission_date 2012-12-07 _Accession_date 2012-12-07 _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 Skilandat Miriam . . 2 Sigel Roland 'K. O.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 288 "13C chemical shifts" 56 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-09 original author . stop_ _Original_release_date 2014-06-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Determinants of DNA cleavage site recognition in group II intron retrohoming - Solution structure and metal-ion binding sites of the Sc.ai5gamma RNA:DNA contact' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skilandat Miriam . . 2 Sigel Roland 'K. O.' . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'd3'-hairpin from the Sc.ai5gamma group II intron including the EBS1:dIBS1 RNA:DNA hybrid' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (29-MER)' $RNA_(29-MER) DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RNA_(29-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(29-MER) _Molecular_mass 9301.611 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GGAGUAUGUAUUGGCACUGA GCAUACUCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 G 3 3 A 4 4 G 5 5 U 6 6 A 7 7 U 8 8 G 9 9 U 10 10 A 11 11 U 12 12 U 13 13 G 14 14 G 15 15 C 16 16 A 17 17 C 18 18 U 19 19 G 20 20 A 21 21 G 22 22 C 23 23 A 24 24 U 25 25 A 26 26 C 27 27 U 28 28 C 29 29 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') _Molecular_mass 2113.428 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence CAGTGTC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 30 DC 2 31 DA 3 32 DG 4 33 DT 5 34 DG 6 35 DT 7 36 DC 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 _Strain _Gene_mnemonic _Details $RNA_(29-MER) 'Baker's yeast' 4932 Eukaryota . Saccharomyces cerevisiae Fungi cox1 'mitochondrial genome' $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') 'Baker's yeast' 4932 Eukaryota . Saccharomyces cerevisiae Fungi cox1 'mitochondrial genome' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $RNA_(29-MER) 'cell free synthesis' . . . . . . 'the sequence was produced by in vitro transcription from a synthetic double-stranded DNA template using T7 RNA Polymerase' $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') 'chemical synthesis' . . . . plasmid . . 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 $RNA_(29-MER) . mM 0.6 0.9 'natural abundance' $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') . mM 0.7 1.0 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.6 0.9 'natural abundance' $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') . mM 0.7 1.0 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.6 0.9 '[U-100% 13C; U-100% 15N]' $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') . mM 0.7 1.0 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.5 1.0 'natural abundance' 'potassium chloride' 10 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.6 0.9 '[3',4',5',5'',5]-100% 2H' DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') 0.7-1.0 mM . . 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.6 0.9 '[U-100% 13C; U-100% 15N]' $DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') . mM 0.7 1.0 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.5 1.0 '[U-100% 13C; U-100% 15N]' 'potassium chloride' 10 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(29-MER) . mM 0.5 1.0 'natural abundance' 'potassium chloride' 10 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'CRYO TXI inverse triple-resonance with actively shielded z-gradient coil' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'CRYO TCI inverse triple-resonance with actively shielded z-gradient coil' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'CRYO 5 mm QNP with actively shielded z-gradient coil' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_6 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_6 save_ save_1D_31P_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 31P' _Sample_label $sample_1 save_ save_F1,_F2_X-filtered_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1, F2 X-filtered 1H-1H NOESY' _Sample_label $sample_3 save_ save_F1,_F2_X-filtered_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1, F2 X-filtered 1H-1H TOCSY' _Sample_label $sample_3 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' 110 . mM pD 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.8 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . 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 C 13 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_6 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'RNA (29-MER)' _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 G H1 H 12.436 0.005 1 2 1 1 G H1' H 5.609 0.005 1 3 1 1 G H2' H 4.738 0.005 1 4 1 1 G H3' H 4.558 0.005 1 5 1 1 G H4' H 4.362 0.005 1 6 1 1 G H5'' H 4.098 0.005 1 7 1 1 G H8 H 7.973 0.005 1 8 1 1 G C1' C 87.642 0.050 1 9 1 1 G C8 C 133.557 0.050 1 10 1 1 G N1 N 147.329 0.050 1 11 1 1 G N7 N 230.181 0.050 1 12 2 2 G H1 H 12.098 0.005 1 13 2 2 G H1' H 5.715 0.005 1 14 2 2 G H2' H 4.475 0.005 1 15 2 2 G H3' H 4.355 0.005 1 16 2 2 G H4' H 4.373 0.005 1 17 2 2 G H8 H 7.349 0.005 1 18 2 2 G H21 H 7.840 0.005 1 19 2 2 G H22 H 5.694 0.008 1 20 2 2 G C1' C 87.338 0.050 1 21 2 2 G C8 C 131.340 0.050 1 22 2 2 G N1 N 146.633 0.050 1 23 2 2 G N7 N 233.553 0.050 1 24 3 3 A H1' H 5.808 0.005 1 25 3 3 A H2 H 7.316 0.005 1 26 3 3 A H2' H 4.550 0.005 1 27 3 3 A H3' H 4.440 0.005 1 28 3 3 A H4' H 4.335 0.005 1 29 3 3 A H5' H 3.993 0.005 1 30 3 3 A H5'' H 3.891 0.005 1 31 3 3 A H8 H 7.581 0.005 1 32 3 3 A H61 H 8.028 0.005 1 33 3 3 A H62 H 6.646 0.005 1 34 3 3 A C2 C 147.778 0.050 1 35 3 3 A N1 N 221.085 0.050 1 36 3 3 A N3 N 212.428 0.050 1 37 3 3 A N7 N 229.950 0.050 1 38 4 4 G H1 H 13.023 0.005 1 39 4 4 G H1' H 5.387 0.005 1 40 4 4 G H2' H 4.212 0.005 1 41 4 4 G H3' H 4.167 0.005 1 42 4 4 G H4' H 4.280 0.005 1 43 4 4 G H5'' H 3.857 0.005 1 44 4 4 G H8 H 6.906 0.005 1 45 4 4 G H22 H 6.126 0.005 1 46 4 4 G C1' C 87.388 0.050 1 47 4 4 G C8 C 130.334 0.050 1 48 4 4 G N1 N 147.777 0.050 1 49 4 4 G N7 N 234.835 0.050 1 50 5 5 U H1' H 5.327 0.005 1 51 5 5 U H2' H 4.398 0.005 1 52 5 5 U H3 H 13.166 0.005 1 53 5 5 U H3' H 4.353 0.005 1 54 5 5 U H4' H 4.365 0.005 1 55 5 5 U H5 H 4.901 0.005 1 56 5 5 U H6 H 7.506 0.005 1 57 5 5 U C1' C 87.981 0.050 1 58 5 5 U C5 C 97.433 0.050 1 59 5 5 U N3 N 161.444 0.050 1 60 6 6 A H1' H 5.813 0.005 1 61 6 6 A H2 H 6.843 0.005 1 62 6 6 A H2' H 4.308 0.005 1 63 6 6 A H3' H 4.464 0.005 1 64 6 6 A H4' H 4.358 0.005 1 65 6 6 A H5'' H 3.983 0.005 1 66 6 6 A H8 H 7.943 0.005 1 67 6 6 A H61 H 7.546 0.005 1 68 6 6 A H62 H 6.151 0.005 1 69 6 6 A C2 C 147.561 0.050 1 70 6 6 A C8 C 134.173 0.050 1 71 6 6 A N1 N 223.060 0.050 1 72 6 6 A N3 N 212.989 0.050 1 73 6 6 A N7 N 230.899 0.050 1 74 7 7 U H1' H 5.220 0.005 1 75 7 7 U H2' H 4.352 0.005 1 76 7 7 U H3 H 13.039 0.005 1 77 7 7 U H3' H 4.314 0.005 1 78 7 7 U H4' H 4.265 0.005 1 79 7 7 U H5 H 4.848 0.005 1 80 7 7 U H5'' H 3.898 0.005 1 81 7 7 U H6 H 7.399 0.005 1 82 7 7 U C1' C 87.566 0.050 1 83 7 7 U C5 C 97.452 0.050 1 84 7 7 U N3 N 161.508 0.050 1 85 8 8 G H1 H 12.443 0.005 1 86 8 8 G H1' H 5.524 0.005 1 87 8 8 G H2' H 4.318 0.005 1 88 8 8 G H3' H 4.217 0.005 1 89 8 8 G H4' H 4.269 0.005 1 90 8 8 G H5'' H 3.917 0.005 1 91 8 8 G H8 H 7.350 0.005 1 92 8 8 G C1' C 87.517 0.050 1 93 8 8 G C8 C 130.415 0.050 1 94 8 8 G N1 N 147.327 0.050 1 95 8 8 G N7 N 236.074 0.050 1 96 9 9 U H1' H 5.305 0.005 1 97 9 9 U H2' H 3.621 0.005 1 98 9 9 U H3 H 11.652 0.005 1 99 9 9 U H3' H 4.389 0.005 1 100 9 9 U H4' H 4.367 0.005 1 101 9 9 U H5 H 5.175 0.005 1 102 9 9 U H6 H 7.411 0.005 1 103 9 9 U C2' C 70.654 0.050 1 104 9 9 U C5 C 98.572 0.050 1 105 9 9 U N3 N 157.725 0.050 1 106 10 10 A H1' H 5.845 0.005 1 107 10 10 A H2 H 7.756 0.005 1 108 10 10 A H2' H 4.520 0.005 1 109 10 10 A H3' H 4.640 0.005 1 110 10 10 A H4' H 4.359 0.005 1 111 10 10 A H5' H 4.153 0.005 1 112 10 10 A H5'' H 3.994 0.005 1 113 10 10 A H8 H 8.191 0.005 1 114 10 10 A C1' C 84.330 0.050 1 115 10 10 A C2 C 150.093 0.050 1 116 10 10 A C8 C 136.170 0.050 1 117 10 10 A N1 N 228.385 0.050 1 118 10 10 A N3 N 214.844 0.050 1 119 10 10 A N7 N 232.501 0.050 1 120 11 11 U H1' H 5.732 0.005 1 121 11 11 U H2' H 4.140 0.005 1 122 11 11 U H3' H 4.474 0.005 1 123 11 11 U H4' H 4.272 0.005 1 124 11 11 U H5 H 5.579 0.005 1 125 11 11 U H6 H 7.581 0.005 1 126 11 11 U C1' C 85.185 0.050 1 127 11 11 U C5 C 99.739 0.050 1 128 11 11 U C6 C 138.010 0.050 1 129 12 12 U H1' H 5.810 0.005 1 130 12 12 U H2' H 4.327 0.005 1 131 12 12 U H3' H 4.445 0.005 1 132 12 12 U H4' H 3.980 0.005 1 133 12 12 U H5 H 5.708 0.005 1 134 12 12 U H6 H 7.642 0.005 1 135 12 12 U C5 C 100.075 0.050 1 136 12 12 U C6 C 138.530 0.050 1 137 13 13 G H1 H 11.824 0.005 1 138 13 13 G H1' H 5.599 0.005 1 139 13 13 G H8 H 7.748 0.005 1 140 13 13 G N1 N 146.630 0.050 1 141 14 14 G H1 H 10.718 0.005 1 142 14 14 G H1' H 5.626 0.005 1 143 14 14 G H2' H 4.552 0.005 1 144 14 14 G H3' H 4.302 0.005 1 145 14 14 G H4' H 4.351 0.005 1 146 14 14 G H8 H 7.385 0.005 1 147 14 14 G H22 H 5.939 0.005 1 148 14 14 G C8 C 132.040 0.050 1 149 14 14 G N1 N 145.010 0.050 1 150 15 15 C H1' H 5.255 0.005 1 151 15 15 C H2' H 4.248 0.005 1 152 15 15 C H4' H 4.367 0.005 1 153 15 15 C H5 H 5.174 0.005 1 154 15 15 C H6 H 7.487 0.005 1 155 15 15 C H41 H 7.938 0.005 1 156 15 15 C H42 H 6.568 0.005 1 157 15 15 C C1' C 87.892 0.050 1 158 15 15 C C5 C 92.076 0.050 1 159 16 16 A H1' H 5.730 0.005 1 160 16 16 A H2 H 7.231 0.005 1 161 16 16 A H2' H 4.351 0.005 1 162 16 16 A H3' H 4.466 0.005 1 163 16 16 A H8 H 7.807 0.005 1 164 16 16 A C2 C 147.810 0.050 1 165 16 16 A N1 N 222.653 0.050 1 166 16 16 A N3 N 212.638 0.050 1 167 16 16 A N7 N 230.812 0.050 1 168 17 17 C H1' H 5.123 0.005 1 169 17 17 C H2' H 4.025 0.005 1 170 17 17 C H3' H 4.117 0.005 1 171 17 17 C H4' H 4.180 0.005 1 172 17 17 C H5 H 5.024 0.005 1 173 17 17 C H5'' H 3.878 0.005 1 174 17 17 C H6 H 7.271 0.005 1 175 17 17 C H41 H 7.863 0.005 1 176 17 17 C H42 H 6.576 0.005 1 177 17 17 C C1' C 88.177 0.050 1 178 17 17 C C5 C 91.761 0.050 1 179 17 17 C C6 C 134.941 0.050 1 180 18 18 U H1' H 5.310 0.005 1 181 18 18 U H2' H 4.431 0.005 1 182 18 18 U H3 H 13.290 0.005 1 183 18 18 U H3' H 4.343 0.005 1 184 18 18 U H5 H 5.160 0.005 1 185 18 18 U H5'' H 3.882 0.005 1 186 18 18 U H6 H 7.631 0.005 1 187 18 18 U C1' C 87.728 0.050 1 188 18 18 U C5 C 97.965 0.050 1 189 18 18 U C6 C 135.776 0.050 1 190 18 18 U N3 N 160.947 0.050 1 191 19 19 G H1 H 11.655 0.005 1 192 19 19 G H1' H 5.512 0.005 1 193 19 19 G H2' H 4.361 0.005 1 194 19 19 G H3' H 4.269 0.005 1 195 19 19 G H4' H 4.316 0.005 1 196 19 19 G H8 H 7.460 0.005 1 197 19 19 G H21 H 7.376 0.005 1 198 19 19 G H22 H 6.817 0.005 1 199 19 19 G C1' C 86.913 0.050 1 200 19 19 G C8 C 130.706 0.050 1 201 19 19 G N1 N 146.646 0.050 1 202 19 19 G N7 N 235.462 0.050 1 203 20 20 A H1' H 5.693 0.005 1 204 20 20 A H2 H 7.486 0.005 1 205 20 20 A H2' H 4.442 0.005 1 206 20 20 A H3' H 4.269 0.005 1 207 20 20 A H4' H 4.316 0.005 1 208 20 20 A H8 H 7.508 0.005 1 209 20 20 A C2 C 148.767 0.050 1 210 20 20 A N1 N 226.859 0.050 1 211 20 20 A N3 N 213.706 0.050 1 212 20 20 A N7 N 229.905 0.050 1 213 21 21 G H1 H 10.589 0.005 1 214 21 21 G H1' H 5.246 0.005 1 215 21 21 G H2' H 4.335 0.005 1 216 21 21 G H3' H 4.117 0.005 1 217 21 21 G H4' H 4.245 0.005 1 218 21 21 G H5' H 3.952 0.005 1 219 21 21 G H5'' H 3.870 0.005 1 220 21 21 G H8 H 6.946 0.005 1 221 21 21 G H21 H 7.499 0.005 1 222 21 21 G H22 H 5.704 0.005 1 223 21 21 G C1' C 87.549 0.050 1 224 21 21 G C8 C 130.649 0.050 1 225 21 21 G N1 N 144.954 0.050 1 226 21 21 G N7 N 234.202 0.050 1 227 22 22 C H1' H 5.175 0.005 1 228 22 22 C H2' H 4.170 0.005 1 229 22 22 C H3' H 4.266 0.005 1 230 22 22 C H4' H 4.345 0.005 1 231 22 22 C H5 H 5.238 0.005 1 232 22 22 C H6 H 7.484 0.005 1 233 22 22 C H41 H 7.974 0.005 1 234 22 22 C H42 H 6.551 0.005 1 235 22 22 C C1' C 88.108 0.050 1 236 22 22 C C5 C 92.205 0.050 1 237 23 23 A H1' H 5.732 0.005 1 238 23 23 A H2 H 7.109 0.005 1 239 23 23 A H2' H 4.268 0.005 1 240 23 23 A H3' H 4.523 0.005 1 241 23 23 A H4' H 4.367 0.005 1 242 23 23 A H8 H 7.816 0.005 1 243 23 23 A H61 H 7.525 0.005 1 244 23 23 A H62 H 6.093 0.005 1 245 23 23 A C2 C 147.626 0.050 1 246 23 23 A N1 N 220.874 0.050 1 247 23 23 A N3 N 213.741 0.050 1 248 23 23 A N7 N 230.631 0.050 1 249 24 24 U H1' H 5.272 0.005 1 250 24 24 U H2' H 4.182 0.005 1 251 24 24 U H3 H 12.890 0.005 1 252 24 24 U H3' H 4.369 0.005 1 253 24 24 U H4' H 4.248 0.005 1 254 24 24 U H5 H 4.895 0.005 1 255 24 24 U H6 H 7.498 0.005 1 256 24 24 U C1' C 87.583 0.050 1 257 24 24 U C5 C 97.367 0.050 1 258 24 24 U N3 N 161.076 0.050 1 259 25 25 A H1' H 5.810 0.005 1 260 25 25 A H2 H 6.947 0.005 1 261 25 25 A H2' H 4.313 0.005 1 262 25 25 A H3' H 4.510 0.005 1 263 25 25 A H5'' H 3.981 0.005 1 264 25 25 A H8 H 7.966 0.005 1 265 25 25 A H61 H 7.541 0.005 1 266 25 25 A H62 H 6.111 0.005 1 267 25 25 A C2 C 147.886 0.050 1 268 25 25 A C8 C 134.173 0.050 1 269 25 25 A N1 N 222.487 0.050 1 270 25 25 A N3 N 211.535 0.050 1 271 25 25 A N7 N 230.917 0.050 1 272 26 26 C H1' H 5.194 0.005 1 273 26 26 C H2' H 3.978 0.005 1 274 26 26 C H3' H 4.181 0.005 1 275 26 26 C H4' H 4.210 0.005 1 276 26 26 C H5 H 5.016 0.005 1 277 26 26 C H5'' H 3.893 0.005 1 278 26 26 C H6 H 7.396 0.005 1 279 26 26 C H41 H 8.021 0.005 1 280 26 26 C H42 H 6.637 0.005 1 281 26 26 C C1' C 88.113 0.050 1 282 26 26 C C5 C 91.753 0.050 1 283 27 27 U H1' H 5.344 0.005 1 284 27 27 U H2' H 4.305 0.005 1 285 27 27 U H3 H 13.760 0.005 1 286 27 27 U H3' H 4.344 0.005 1 287 27 27 U H4' H 4.264 0.005 1 288 27 27 U H5 H 5.124 0.005 1 289 27 27 U H5'' H 3.889 0.005 1 290 27 27 U H6 H 7.734 0.005 1 291 27 27 U C1' C 88.138 0.050 1 292 27 27 U C5 C 97.629 0.050 1 293 27 27 U C6 C 136.287 0.050 1 294 27 27 U N3 N 162.306 0.050 1 295 28 28 C H1' H 5.399 0.005 1 296 28 28 C H2' H 4.031 0.005 1 297 28 28 C H3' H 4.265 0.005 1 298 28 28 C H4' H 4.238 0.005 1 299 28 28 C H5 H 5.447 0.005 1 300 28 28 C H5'' H 3.894 0.005 1 301 28 28 C H6 H 7.733 0.005 1 302 28 28 C H41 H 8.040 0.005 1 303 28 28 C H42 H 6.656 0.005 1 304 28 28 C C1' C 88.554 0.050 1 305 28 28 C C5 C 91.859 0.050 1 306 28 28 C C6 C 136.773 0.050 1 307 29 29 C H1' H 5.522 0.005 1 308 29 29 C H2' H 3.801 0.005 1 309 29 29 C H3' H 3.842 0.005 1 310 29 29 C H4' H 3.978 0.005 1 311 29 29 C H5 H 5.288 0.005 1 312 29 29 C H6 H 7.475 0.005 1 313 29 29 C H41 H 8.060 0.005 1 314 29 29 C H42 H 6.636 0.005 1 315 29 29 C C5 C 92.378 0.050 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_6 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name DNA_(5'-D(*CP*AP*GP*TP*GP*TP*C)-3') _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 30 1 DC H1' H 5.600 0.005 1 2 30 1 DC H2' H 2.026 0.005 1 3 30 1 DC H2'' H 2.435 0.005 1 4 30 1 DC H3' H 4.571 0.005 1 5 30 1 DC H4' H 4.007 0.005 1 6 30 1 DC H5 H 4.861 0.005 1 7 30 1 DC H5' H 3.722 0.005 1 8 30 1 DC H5'' H 3.633 0.005 1 9 30 1 DC H6 H 7.076 0.005 1 10 30 1 DC H41 H 7.761 0.005 1 11 30 1 DC H42 H 6.334 0.005 1 12 31 2 DA H1' H 5.944 0.005 1 13 31 2 DA H2 H 6.946 0.005 1 14 31 2 DA H2' H 2.516 0.005 1 15 31 2 DA H2'' H 2.610 0.005 1 16 31 2 DA H3' H 4.797 0.005 1 17 31 2 DA H4' H 4.226 0.005 1 18 31 2 DA H5' H 4.049 0.005 1 19 31 2 DA H5'' H 3.991 0.005 1 20 31 2 DA H8 H 7.897 0.005 1 21 31 2 DA H61 H 7.856 0.005 1 22 31 2 DA H62 H 6.581 0.005 1 23 32 3 DG H1 H 12.803 0.005 1 24 32 3 DG H1' H 5.755 0.005 1 25 32 3 DG H2' H 2.276 0.005 1 26 32 3 DG H2'' H 2.528 0.005 1 27 32 3 DG H3' H 4.560 0.005 1 28 32 3 DG H4' H 4.186 0.005 1 29 32 3 DG H8 H 7.174 0.005 1 30 33 4 DT H1' H 5.786 0.005 1 31 33 4 DT H2' H 2.178 0.005 1 32 33 4 DT H2'' H 2.394 0.005 1 33 33 4 DT H3 H 13.168 0.005 1 34 33 4 DT H3' H 4.652 0.005 1 35 33 4 DT H4' H 4.040 0.005 1 36 33 4 DT H6 H 7.081 0.005 1 37 33 4 DT H71 H 1.047 0.005 1 38 33 4 DT H72 H 1.047 0.005 1 39 33 4 DT H73 H 1.047 0.005 1 40 34 5 DG H1 H 12.285 0.005 1 41 34 5 DG H1' H 5.795 0.005 1 42 34 5 DG H2' H 2.303 0.005 1 43 34 5 DG H2'' H 2.523 0.005 1 44 34 5 DG H3' H 4.567 0.005 1 45 34 5 DG H4' H 4.141 0.005 1 46 34 5 DG H8 H 7.298 0.005 1 47 34 5 DG H22 H 5.617 0.005 1 48 35 6 DT H1' H 5.776 0.005 1 49 35 6 DT H2' H 1.957 0.005 1 50 35 6 DT H2'' H 2.331 0.005 1 51 35 6 DT H3 H 11.832 0.005 1 52 35 6 DT H3' H 4.598 0.005 1 53 35 6 DT H4' H 4.030 0.005 1 54 35 6 DT H5' H 3.867 0.005 1 55 35 6 DT H5'' H 3.812 0.005 1 56 35 6 DT H6 H 7.117 0.005 1 57 35 6 DT H71 H 1.384 0.005 1 58 35 6 DT H72 H 1.384 0.005 1 59 35 6 DT H73 H 1.384 0.005 1 60 36 7 DC H1' H 6.047 0.005 1 61 36 7 DC H2' H 1.944 0.005 1 62 36 7 DC H2'' H 2.029 0.005 1 63 36 7 DC H3' H 4.336 0.005 1 64 36 7 DC H4' H 3.812 0.005 1 65 36 7 DC H5 H 5.384 0.005 1 66 36 7 DC H5' H 3.954 0.005 1 67 36 7 DC H5'' H 3.870 0.005 1 68 36 7 DC H6 H 7.345 0.005 1 69 36 7 DC H41 H 7.779 0.005 1 70 36 7 DC H42 H 6.587 0.005 1 stop_ save_