data_16138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of metal-modified DNA ; _BMRB_accession_number 16138 _BMRB_flat_file_name bmr16138.str _Entry_type original _Submission_date 2009-01-27 _Accession_date 2009-01-27 _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 Johannsen Silke . . 2 Duepre Nicole . . 3 Boehme Dominik . . 4 Mueller Jens . . 5 Sigel Roland K.O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 332 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15860 'NMR data related to NMR solutions structure of modified DNA containing imidazole nucleosides at acidic, neutral and basic pH' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a DNA double helix with consecutive metal-mediated base pairs' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21124482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johannsen Silke . . 2 Megger N. . . 3 Boehme Dominik . . 4 Sigel Roland K.O. . 5 Mueller Jens . . stop_ _Journal_abbreviation 'Nat. Chem.' _Journal_volume 2 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 229 _Page_last 234 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '34-MER, SILVER ION' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (34-MER)' $DNA_(34-MER) 'SILVER ION_1' $AG 'SILVER ION_2' $AG 'SILVER ION_3' $AG 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_DNA_(34-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(34-MER) _Molecular_mass 8484.617 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; TTAATTTXXXAAATTAATTA ATTTXXXAAATTAA ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DT 3 DA 4 DA 5 DT 6 DT 7 DT 8 D33 9 D33 10 D33 11 DA 12 DA 13 DA 14 DT 15 DT 16 DA 17 DA 18 DT 19 DT 20 DA 21 DA 22 DT 23 DT 24 DT 25 D33 26 D33 27 D33 28 DA 29 DA 30 DA 31 DT 32 DT 33 DA 34 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_D33 _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole _BMRB_code D33 _PDB_code D33 _Standard_residue_derivative . _Molecular_mass 264.172 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C5 C5 C . 0 . ? C5' C5' C . 0 . ? H1' H1' H . 0 . ? H12' H12' H . 0 . ? H15' H15' H . 0 . ? H22 H22 H . 0 . ? H22' H22' H . 0 . ? H25' H25' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H44 H44 H . 0 . ? H55 H55 H . 0 . ? HO3' HO3' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? N1 N1 N . 0 . ? N3 N3 N . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? P P P . 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 C4 H44 ? ? DOUB C5 C4 ? ? DOUB C2 N3 ? ? SING N1 C5 ? ? SING N1 C2 ? ? SING P O5' ? ? SING P OP2 ? ? DOUB OP1 P ? ? SING OP2 HOP2 ? ? SING C5' O5' ? ? SING C5' C4' ? ? SING C5' H25' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING O4' C1' ? ? SING C1' N1 ? ? SING C1' C2' ? ? SING N3 C4 ? ? SING C2' H22' ? ? SING C2' H12' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' C3' ? ? SING O3' HO3' ? ? SING H15' C5' ? ? SING H4' C4' ? ? SING H1' C1' ? ? SING H55 C5 ? ? SING H22 C2 ? ? SING P OP3 ? ? SING OP3 HOP3 ? ? stop_ save_ ############# # Ligands # ############# save_AG _Saveframe_category ligand _Mol_type non-polymer _Name_common "AG (SILVER ION)" _BMRB_code . _PDB_code AG _Molecular_mass 107.868 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 18:10:19 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons AG AG AG . 1 . ? 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 $DNA_(34-MER) . . . . . . 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_(34-MER) '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 $DNA_(34-MER) . mM 0.3 0.5 'natural abundance' 'sodium perchlorate' 120 mM . . 'natural abundance' $AG . mM 0.9 1.5 '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 $DNA_(34-MER) . mM 0.3 0.5 'natural abundance' 'sodium perchlorate' 120 mM . . 'natural abundance' $AG . mM 0.9 1.5 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '1.3, 2.0, 2.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 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 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.15 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'equipped with a CRYO TXI with an actively shielded z-gradient coil' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV-2 _Field_strength 400 _Details '5 mm QNP (1H,13C,31P,19F) with an actively shielded z-gradient coil and ATM' 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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_1D_31P_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 31P' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 temperature 298 . K pD 7.2 . pH pressure 1 . atm 'ionic strength' 0.12 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 7.2 . pH pressure 1 . atm 'ionic strength' 0.12 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 internal direct . . . 1.000000000 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (34-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 DT H1' H 5.949 0.002 1 2 1 1 DT H2' H 2.054 0.003 1 3 1 1 DT H2'' H 2.446 0.003 1 4 1 1 DT H3' H 4.648 0.002 1 5 1 1 DT H4' H 4.043 0.002 1 6 1 1 DT H5' H 3.679 0.003 1 7 1 1 DT H5'' H 3.679 0.003 1 8 1 1 DT H6 H 7.499 0.002 1 9 1 1 DT H71 H 1.650 0.003 1 10 1 1 DT H72 H 1.650 0.003 1 11 1 1 DT H73 H 1.650 0.003 1 12 2 2 DT H1' H 5.556 0.002 1 13 2 2 DT H2' H 2.064 0.003 1 14 2 2 DT H2'' H 2.363 0.002 1 15 2 2 DT H3' H 4.808 0.003 1 16 2 2 DT H4' H 4.091 0.002 1 17 2 2 DT H5' H 4.032 0.002 1 18 2 2 DT H5'' H 3.977 0.003 1 19 2 2 DT H6 H 7.444 0.002 1 20 2 2 DT H71 H 1.716 0.002 1 21 2 2 DT H72 H 1.716 0.002 1 22 2 2 DT H73 H 1.716 0.002 1 23 3 3 DA H1' H 5.891 0.003 1 24 3 3 DA H2 H 7.007 0.002 1 25 3 3 DA H2' H 2.760 0.002 1 26 3 3 DA H2'' H 2.876 0.003 1 27 3 3 DA H3' H 5.011 0.001 1 28 3 3 DA H4' H 4.378 0.002 1 29 3 3 DA H5' H 4.035 0.003 1 30 3 3 DA H5'' H 4.099 0.003 1 31 3 3 DA H8 H 8.267 0.002 1 32 4 4 DA H1' H 6.160 0.003 1 33 4 4 DA H2 H 7.563 0.001 1 34 4 4 DA H2' H 2.555 0.003 1 35 4 4 DA H2'' H 2.875 0.003 1 36 4 4 DA H3' H 4.962 0.003 1 37 4 4 DA H4' H 4.448 0.001 1 38 4 4 DA H5' H 4.210 0.002 1 39 4 4 DA H5'' H 4.241 0.003 1 40 4 4 DA H8 H 8.147 0.003 1 41 5 5 DT H1' H 5.860 0.002 1 42 5 5 DT H2' H 1.961 0.002 1 43 5 5 DT H2'' H 2.497 0.003 1 44 5 5 DT H3' H 4.781 0.002 1 45 5 5 DT H4' H 4.139 0.003 1 46 5 5 DT H5' H 4.098 0.002 1 47 5 5 DT H5'' H 4.265 0.003 1 48 5 5 DT H6 H 7.112 0.002 1 49 5 5 DT H71 H 1.243 0.002 1 50 5 5 DT H72 H 1.243 0.002 1 51 5 5 DT H73 H 1.243 0.002 1 52 6 6 DT H1' H 6.050 0.003 1 53 6 6 DT H2' H 2.127 0.002 1 54 6 6 DT H2'' H 2.540 0.003 1 55 6 6 DT H3' H 4.839 0.003 1 56 6 6 DT H4' H 4.140 0.002 1 57 6 6 DT H5'' H 4.051 0.003 1 58 6 6 DT H6 H 7.410 0.003 1 59 6 6 DT H71 H 1.506 0.003 1 60 6 6 DT H72 H 1.506 0.003 1 61 6 6 DT H73 H 1.506 0.003 1 62 7 7 DT H1' H 5.862 0.001 1 63 7 7 DT H2' H 2.099 0.002 1 64 7 7 DT H2'' H 2.511 0.002 1 65 7 7 DT H3' H 4.821 0.003 1 66 7 7 DT H4' H 4.078 0.003 1 67 7 7 DT H5' H 4.217 0.002 1 68 7 7 DT H5'' H 4.055 0.001 1 69 7 7 DT H6 H 7.363 0.002 1 70 7 7 DT H71 H 1.633 0.002 1 71 7 7 DT H72 H 1.633 0.002 1 72 7 7 DT H73 H 1.633 0.002 1 73 8 8 D33 H1' H 5.637 0.002 1 74 8 8 D33 H2 H 7.247 0.001 1 75 8 8 D33 H2' H 2.151 0.002 1 76 8 8 D33 H2'' H 2.546 0.001 1 77 8 8 D33 H3' H 4.815 0.002 1 78 8 8 D33 H4 H 6.591 0.002 1 79 8 8 D33 H4' H 4.194 0.002 1 80 8 8 D33 H5 H 7.222 0.002 1 81 8 8 D33 H5' H 4.077 0.001 1 82 8 8 D33 H5'' H 4.036 0.001 1 83 9 9 D33 H1' H 5.534 0.002 1 84 9 9 D33 H2 H 7.109 0.002 1 85 9 9 D33 H2' H 2.111 0.002 1 86 9 9 D33 H2'' H 2.511 0.002 1 87 9 9 D33 H3' H 4.789 0.002 1 88 9 9 D33 H4 H 6.280 0.002 1 89 9 9 D33 H4' H 4.186 0.002 1 90 9 9 D33 H5 H 7.002 0.002 1 91 9 9 D33 H5'' H 4.023 0.001 1 92 10 10 D33 H1' H 5.339 0.002 1 93 10 10 D33 H2 H 6.927 0.002 1 94 10 10 D33 H2' H 1.922 0.002 1 95 10 10 D33 H2'' H 2.315 0.002 1 96 10 10 D33 H3' H 4.763 0.001 1 97 10 10 D33 H4 H 5.960 0.002 1 98 10 10 D33 H4' H 4.097 0.001 1 99 10 10 D33 H5 H 6.774 0.002 1 100 10 10 D33 H5'' H 3.959 0.003 1 101 11 11 DA H1' H 5.645 0.002 1 102 11 11 DA H2 H 7.073 0.002 1 103 11 11 DA H2' H 2.655 0.002 1 104 11 11 DA H2'' H 2.766 0.003 1 105 11 11 DA H3' H 4.932 0.003 1 106 11 11 DA H4' H 4.266 0.003 1 107 11 11 DA H5' H 4.013 0.002 1 108 11 11 DA H5'' H 3.906 0.003 1 109 11 11 DA H8 H 8.141 0.002 1 110 12 12 DA H1' H 5.799 0.003 1 111 12 12 DA H2 H 6.947 0.003 1 112 12 12 DA H2' H 2.516 0.003 1 113 12 12 DA H2'' H 2.792 0.003 1 114 12 12 DA H3' H 4.943 0.003 1 115 12 12 DA H4' H 4.346 0.002 1 116 12 12 DA H5'' H 4.123 0.002 1 117 12 12 DA H8 H 7.941 0.002 1 118 13 13 DA H1' H 6.032 0.002 1 119 13 13 DA H2 H 7.529 0.001 1 120 13 13 DA H2' H 2.443 0.003 1 121 13 13 DA H2'' H 2.820 0.003 1 122 13 13 DA H3' H 4.904 0.002 1 123 13 13 DA H4' H 4.372 0.002 1 124 13 13 DA H5' H 4.149 0.002 1 125 13 13 DA H5'' H 4.176 0.002 1 126 13 13 DA H8 H 7.973 0.003 1 127 14 14 DT H1' H 5.797 0.001 1 128 14 14 DT H2' H 1.835 0.002 1 129 14 14 DT H2'' H 2.408 0.002 1 130 14 14 DT H3' H 4.750 0.001 1 131 14 14 DT H4' H 4.107 0.003 1 132 14 14 DT H5' H 4.035 0.002 1 133 14 14 DT H5'' H 4.240 0.002 1 134 14 14 DT H6 H 7.018 0.003 1 135 14 14 DT H71 H 1.174 0.002 1 136 14 14 DT H72 H 1.174 0.002 1 137 14 14 DT H73 H 1.174 0.002 1 138 15 15 DT H1' H 5.633 0.002 1 139 15 15 DT H2' H 1.776 0.003 1 140 15 15 DT H2'' H 2.201 0.003 1 141 15 15 DT H3' H 4.775 0.001 1 142 15 15 DT H4' H 4.022 0.003 1 143 15 15 DT H5' H 4.000 0.003 1 144 15 15 DT H5'' H 4.063 0.001 1 145 15 15 DT H6 H 7.165 0.002 1 146 15 15 DT H71 H 1.538 0.002 1 147 15 15 DT H72 H 1.538 0.002 1 148 15 15 DT H73 H 1.538 0.002 1 149 16 16 DA H1' H 5.874 0.003 1 150 16 16 DA H2 H 7.292 0.002 1 151 16 16 DA H2' H 2.585 0.002 1 152 16 16 DA H2'' H 2.688 0.002 1 153 16 16 DA H3' H 4.938 0.002 1 154 16 16 DA H4' H 4.282 0.003 1 155 16 16 DA H5' H 4.042 0.002 1 156 16 16 DA H5'' H 3.992 0.003 1 157 16 16 DA H8 H 8.041 0.002 1 158 17 17 DA H1' H 6.140 0.003 1 159 17 17 DA H2 H 7.663 0.002 1 160 17 17 DA H2' H 2.502 0.001 1 161 17 17 DA H2'' H 2.296 0.002 1 162 17 17 DA H3' H 4.614 0.003 1 163 17 17 DA H4' H 4.143 0.003 1 164 17 17 DA H5' H 4.193 0.003 1 165 17 17 DA H5'' H 4.078 0.003 1 166 17 17 DA H8 H 8.030 0.003 1 167 18 18 DT H1' H 5.949 0.002 1 168 18 18 DT H2' H 2.054 0.003 1 169 18 18 DT H2'' H 2.446 0.003 1 170 18 18 DT H3' H 4.648 0.002 1 171 18 18 DT H4' H 4.043 0.002 1 172 18 18 DT H5' H 3.679 0.003 1 173 18 18 DT H5'' H 3.679 0.003 1 174 18 18 DT H6 H 7.499 0.002 1 175 18 18 DT H71 H 1.650 0.003 1 176 18 18 DT H72 H 1.650 0.003 1 177 18 18 DT H73 H 1.650 0.003 1 178 19 19 DT H1' H 5.556 0.002 1 179 19 19 DT H2' H 2.064 0.003 1 180 19 19 DT H2'' H 2.363 0.002 1 181 19 19 DT H3' H 4.808 0.003 1 182 19 19 DT H4' H 4.091 0.002 1 183 19 19 DT H5' H 4.032 0.002 1 184 19 19 DT H5'' H 3.977 0.003 1 185 19 19 DT H6 H 7.444 0.002 1 186 19 19 DT H71 H 1.716 0.002 1 187 19 19 DT H72 H 1.716 0.002 1 188 19 19 DT H73 H 1.716 0.002 1 189 20 20 DA H1' H 5.891 0.003 1 190 20 20 DA H2 H 7.007 0.002 1 191 20 20 DA H2' H 2.760 0.002 1 192 20 20 DA H2'' H 2.876 0.003 1 193 20 20 DA H3' H 5.011 0.001 1 194 20 20 DA H4' H 4.378 0.002 1 195 20 20 DA H5' H 4.035 0.003 1 196 20 20 DA H5'' H 4.099 0.003 1 197 20 20 DA H8 H 8.267 0.002 1 198 21 21 DA H1' H 6.160 0.003 1 199 21 21 DA H2 H 7.563 0.001 1 200 21 21 DA H2' H 2.555 0.003 1 201 21 21 DA H2'' H 2.875 0.003 1 202 21 21 DA H3' H 4.962 0.003 1 203 21 21 DA H4' H 4.448 0.001 1 204 21 21 DA H5' H 4.210 0.002 1 205 21 21 DA H5'' H 4.241 0.003 1 206 21 21 DA H8 H 8.147 0.003 1 207 22 22 DT H1' H 5.860 0.002 1 208 22 22 DT H2' H 1.961 0.002 1 209 22 22 DT H2'' H 2.497 0.003 1 210 22 22 DT H3' H 4.781 0.002 1 211 22 22 DT H4' H 4.139 0.003 1 212 22 22 DT H5' H 4.098 0.002 1 213 22 22 DT H5'' H 4.265 0.003 1 214 22 22 DT H6 H 7.112 0.002 1 215 22 22 DT H71 H 1.243 0.002 1 216 22 22 DT H72 H 1.243 0.002 1 217 22 22 DT H73 H 1.243 0.002 1 218 23 23 DT H1' H 6.050 0.003 1 219 23 23 DT H2' H 2.127 0.002 1 220 23 23 DT H2'' H 2.540 0.003 1 221 23 23 DT H3' H 4.839 0.003 1 222 23 23 DT H4' H 4.140 0.002 1 223 23 23 DT H5'' H 4.051 0.003 1 224 23 23 DT H6 H 7.410 0.003 1 225 23 23 DT H71 H 1.506 0.003 1 226 23 23 DT H72 H 1.506 0.003 1 227 23 23 DT H73 H 1.506 0.003 1 228 24 24 DT H1' H 5.862 0.001 1 229 24 24 DT H2' H 2.099 0.002 1 230 24 24 DT H2'' H 2.511 0.002 1 231 24 24 DT H3' H 4.821 0.003 1 232 24 24 DT H4' H 4.078 0.003 1 233 24 24 DT H5' H 4.217 0.002 1 234 24 24 DT H5'' H 4.055 0.001 1 235 24 24 DT H6 H 7.363 0.002 1 236 24 24 DT H71 H 1.633 0.002 1 237 24 24 DT H72 H 1.633 0.002 1 238 24 24 DT H73 H 1.633 0.002 1 239 25 25 D33 H1' H 5.637 0.002 1 240 25 25 D33 H2 H 7.247 0.001 1 241 25 25 D33 H2' H 2.151 0.002 1 242 25 25 D33 H2'' H 2.546 0.001 1 243 25 25 D33 H3' H 4.815 0.002 1 244 25 25 D33 H4 H 6.591 0.002 1 245 25 25 D33 H4' H 4.194 0.002 1 246 25 25 D33 H5 H 7.222 0.002 1 247 25 25 D33 H5' H 4.077 0.001 1 248 25 25 D33 H5'' H 4.036 0.001 1 249 26 26 D33 H1' H 5.534 0.002 1 250 26 26 D33 H2 H 7.109 0.002 1 251 26 26 D33 H2' H 2.111 0.002 1 252 26 26 D33 H2'' H 2.511 0.002 1 253 26 26 D33 H3' H 4.789 0.002 1 254 26 26 D33 H4 H 6.280 0.002 1 255 26 26 D33 H4' H 4.186 0.002 1 256 26 26 D33 H5 H 7.002 0.002 1 257 26 26 D33 H5'' H 4.023 0.001 1 258 27 27 D33 H1' H 5.339 0.002 1 259 27 27 D33 H2 H 6.927 0.002 1 260 27 27 D33 H2' H 1.922 0.002 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33 DA H5' H 4.042 0.002 1 322 33 33 DA H5'' H 3.992 0.003 1 323 33 33 DA H8 H 8.041 0.002 1 324 34 34 DA H1' H 6.140 0.003 1 325 34 34 DA H2 H 7.663 0.002 1 326 34 34 DA H2' H 2.502 0.001 1 327 34 34 DA H2'' H 2.296 0.002 1 328 34 34 DA H3' H 4.614 0.003 1 329 34 34 DA H4' H 4.143 0.003 1 330 34 34 DA H5' H 4.193 0.003 1 331 34 34 DA H5'' H 4.078 0.003 1 332 34 34 DA H8 H 8.030 0.003 1 stop_ save_