data_17129 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of the 25-mer oligonucleotide encompassing the variable region of a MUC1 DNA aptamer. ; _BMRB_accession_number 17129 _BMRB_flat_file_name bmr17129.str _Entry_type original _Submission_date 2010-08-14 _Accession_date 2010-08-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The GCAGTTGATCCTTTGGATACCCTGG sequence constitutes the variable region of the DNA MUC1 aptamer, S1.3/S2.2, published by Ferreira et al (Tumor Biology, 27, 289-301, 2006). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Herve du Penhoat' Catherine . . 2 Hantz Edith . . 3 Missailidis Sotiris . . 4 Piotto Martial . . 5 Cognet Jean . . 6 Baouendi Meriem . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 139 "31P chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-22 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a truncated anti-MUC1 DNA aptamer determined by mesoscale modeling and NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22129448 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baouendi Meriem . . 2 Cognet Jean A.H. . 3 Ferreira Catia S.M. . 4 Missailidis Sotiris . . 5 Coutant Jerome . . 6 Piotto Martial . . 7 Hantz Edith . . 8 'Herve du Penhoat' Catherine . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 279 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 479 _Page_last 490 _Year 2012 _Details . loop_ _Keyword '25-mer DNA oligomer' 'MUC1 aptamer' NMR 'structural study' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '25-mer DNA oligomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '25-mer DNA' $25-mer_oligodeoxyribonucleotide 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_25-mer_oligodeoxyribonucleotide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 25-mer_oligodeoxyribonucleotide _Molecular_mass 8147.2 _Mol_thiol_state 'not present' loop_ _Biological_function 'variable region of a 72 base-pair MUC1 DNA aptamer obtained by SELEX' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; GCAGTTGATCCTTTGGATAC CCTGG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DA 4 DG 5 DT 6 DT 7 DG 8 DA 9 DT 10 DC 11 DC 12 DT 13 DT 14 DT 15 DG 16 DG 17 DA 18 DT 19 DA 20 DC 21 DC 22 DC 23 DT 24 DG 25 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 $25-mer_oligodeoxyribonucleotide Human 9606 Eukaryota Metazoa Homo sapiens 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 $25-mer_oligodeoxyribonucleotide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution _Details '5 mm Shigemi tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $25-mer_oligodeoxyribonucleotide 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5 mm Shigemi tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $25-mer_oligodeoxyribonucleotide 2 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.7 mm Wilmad capillary tubes' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $25-mer_oligodeoxyribonucleotide 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0.2 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'PC Linux 2004' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-31P_HCOSYINV_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HCOSYINV' _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_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_watergate_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'watergate 1H-1H NOESY' _Sample_label $sample_2 save_ save_watergate_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'watergate 1H-1H TOCSY' _Sample_label $sample_2 save_ save_watergate_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'watergate 1H-1H NOESY' _Sample_label $sample_3 save_ save_g11_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'g11 1H-1H NOESY' _Sample_label $sample_3 save_ save_watergate_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'watergate 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-31P_HSQC_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HSQC_TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '5 mm Shigemi tube' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'Four 1.7 mm Wilmad glass capillary tubes placed in a 5 mm NMR tube' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 264.7 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details 'Four 1.7 mm Wilmad capillary tubes in a 5 mm Shigemi tube.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 261.1 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details '5 mm Shigemi tube' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 278.0 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'All nuclei are indirectedly referenced to DSS (5 mM in D2O)' 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 na indirect . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 'Digital resolution' loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D DQF-COSY' '2D 1H-31P HCOSYINV' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 '25-mer DNA' _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 DG H1' H 6.004 0.005 1 2 1 1 DG H2' H 2.626 0.005 1 3 1 1 DG H2'' H 2.747 0.005 1 4 1 1 DG H3' H 4.890 0.005 1 5 1 1 DG H4' H 4.300 0.005 1 6 1 1 DG H5' H 3.983 0.005 2 7 1 1 DG H5'' H 3.886 0.005 2 8 1 1 DG H8 H 7.865 0.005 1 9 1 1 DG C1' C 86.6 0.2 1 10 1 1 DG C2' C 39.5 0.2 1 11 1 1 DG C3' C 77.3 0.2 5 12 1 1 DG C4' C 86.5 0.2 5 13 1 1 DG C5' C 68.1 0.2 5 14 1 1 DG P P -2.67 0.05 1 15 2 2 DC H1' H 5.359 0.005 1 16 2 2 DC H2' H 2.089 0.005 1 17 2 2 DC H2'' H 2.311 0.005 1 18 2 2 DC H3' H 4.80 0.02 1 19 2 2 DC H4' H 4.131 0.005 1 20 2 2 DC H5 H 5.774 0.005 1 21 2 2 DC H5' H 4.032 0.005 1 22 2 2 DC H5'' H 4.032 0.005 1 23 2 2 DC H6 H 7.538 0.005 1 24 2 2 DC H41 H 8.47 0.01 1 25 2 2 DC H42 H 6.95 0.01 1 26 2 2 DC C1' C 88.5 0.2 1 27 2 2 DC C2' C 39.1 0.2 1 28 2 2 DC C3' C 78.1 0.2 1 29 2 2 DC C4' C 85.4 0.2 5 30 2 2 DC C5 C 99.1 0.2 1 31 2 2 DC P P -4.03 0.05 1 32 3 3 DA H1' H 6.021 0.005 1 33 3 3 DA H2 H 7.811 0.005 1 34 3 3 DA H2' H 2.781 0.005 1 35 3 3 DA H2'' H 2.842 0.005 1 36 3 3 DA H3' H 5.032 0.005 1 37 3 3 DA H4' H 4.380 0.005 1 38 3 3 DA H5' H 4.104 0.005 2 39 3 3 DA H5'' H 3.992 0.005 2 40 3 3 DA H8 H 8.246 0.005 1 41 3 3 DA H61 H 7.87 0.01 1 42 3 3 DA H62 H 6.59 0.01 1 43 3 3 DA C1' C 85.2 0.2 1 44 3 3 DA C2' C 39.7 0.2 1 45 3 3 DA C3' C 80.0 0.2 1 46 3 3 DA C4' C 87.8 0.2 5 47 3 3 DA C5' C 67.4 0.2 1 48 3 3 DA P P -3.66 0.05 1 49 4 4 DG H1 H 12.92 0.01 1 50 4 4 DG H1' H 5.792 0.005 1 51 4 4 DG H2' H 2.422 0.005 1 52 4 4 DG H2'' H 2.510 0.005 1 53 4 4 DG H3' H 4.908 0.005 1 54 4 4 DG H4' H 4.302 0.005 1 55 4 4 DG H5' H 4.219 0.01 1 56 4 4 DG H5'' H 4.219 0.01 1 57 4 4 DG H8 H 7.689 0.005 1 58 4 4 DG C1' C 84.3 0.2 1 59 4 4 DG C2' C 40.9 0.2 1 60 4 4 DG C3' C 79.4 0.2 5 61 4 4 DG C4' C 88.0 0.2 5 62 4 4 DG P P -4.04 0.05 1 63 5 5 DT H1' H 5.979 0.005 1 64 5 5 DT H2' H 2.004 0.005 1 65 5 5 DT H2'' H 2.375 0.005 1 66 5 5 DT H3 H 11.98 0.01 5 67 5 5 DT H3' H 4.902 0.005 1 68 5 5 DT H4' H 4.142 0.005 1 69 5 5 DT H5' H 4.117 0.005 2 70 5 5 DT H5'' H 4.062 0.005 2 71 5 5 DT H6 H 7.224 0.005 1 72 5 5 DT H71 H 1.161 0.005 1 73 5 5 DT H72 H 1.161 0.005 1 74 5 5 DT H73 H 1.161 0.005 1 75 5 5 DT C1' C 86.2 0.2 1 76 5 5 DT C2' C 39.3 0.2 1 77 5 5 DT C3' C 79.4 0.2 5 78 5 5 DT C6 C 138.5 0.2 1 79 5 5 DT C7 C 14.0 0.2 1 80 5 5 DT P P -3.95 0.05 1 81 6 6 DT H1' H 5.703 0.005 1 82 6 6 DT H2' H 1.855 0.005 1 83 6 6 DT H2'' H 2.265 0.005 1 84 6 6 DT H3 H 11.82 0.01 5 85 6 6 DT H3' H 4.79 0.02 1 86 6 6 DT H4' H 4.073 0.005 1 87 6 6 DT H5' H 4.005 0.005 1 88 6 6 DT H5'' H 4.005 0.005 1 89 6 6 DT H6 H 7.134 0.005 1 90 6 6 DT H71 H 1.487 0.005 1 91 6 6 DT H72 H 1.487 0.005 1 92 6 6 DT H73 H 1.487 0.005 1 93 6 6 DT C2' C 38.8 0.2 1 94 6 6 DT C3' C 78.3 0.2 5 95 6 6 DT C4' C 86.2 0.2 1 96 6 6 DT C6 C 138.9 0.2 1 97 6 6 DT C7 C 14.3 0.2 1 98 6 6 DT P P -4.28 0.05 1 99 7 7 DG H1 H 12.30 0.01 1 100 7 7 DG H1' H 5.627 0.005 1 101 7 7 DG H2' H 2.710 0.005 1 102 7 7 DG H2'' H 2.710 0.005 1 103 7 7 DG H3' H 4.984 0.005 1 104 7 7 DG H4' H 4.318 0.005 1 105 7 7 DG H5' H 4.010 0.005 1 106 7 7 DG H5'' H 4.010 0.005 1 107 7 7 DG H8 H 7.926 0.005 1 108 7 7 DG C1' C 84.9 0.2 1 109 7 7 DG C2' C 40.2 0.2 1 110 7 7 DG C3' C 79.4 0.2 5 111 7 7 DG C4' C 87.6 0.2 5 112 7 7 DG C5' C 68.5 0.2 1 113 7 7 DG P P -4.22 0.05 1 114 8 8 DA H1' H 6.283 0.005 1 115 8 8 DA H2 H 7.824 0.005 1 116 8 8 DA H2' H 2.654 0.005 1 117 8 8 DA H2'' H 2.951 0.005 1 118 8 8 DA H3' H 4.987 0.005 1 119 8 8 DA H4' H 4.462 0.005 1 120 8 8 DA H5' H 4.228 0.01 1 121 8 8 DA H5'' H 4.228 0.01 1 122 8 8 DA H8 H 8.180 0.005 1 123 8 8 DA H61 H 7.73 0.01 1 124 8 8 DA H62 H 6.05 0.01 1 125 8 8 DA C1' C 85.8 0.2 1 126 8 8 DA C2' C 41.5 0.2 1 127 8 8 DA C3' C 79.1 0.2 5 128 8 8 DA C4' C 87.6 0.2 1 129 8 8 DA C5' C 68.5 0.2 1 130 8 8 DA C8 C 141.4 0.2 1 131 8 8 DA P P -4.04 0.05 1 132 9 9 DT H1' H 5.927 0.005 1 133 9 9 DT H2' H 2.092 0.005 1 134 9 9 DT H2'' H 2.479 0.005 1 135 9 9 DT H3 H 13.61 0.01 1 136 9 9 DT H3' H 4.867 0.005 1 137 9 9 DT H4' H 4.214 0.005 1 138 9 9 DT H5' H 4.291 0.005 1 139 9 9 DT H5'' H 4.291 0.005 1 140 9 9 DT H6 H 7.210 0.005 1 141 9 9 DT H71 H 1.359 0.005 1 142 9 9 DT H72 H 1.359 0.005 1 143 9 9 DT H73 H 1.359 0.005 1 144 9 9 DT C1' C 87.1 0.2 1 145 9 9 DT C2' C 40.2 0.2 1 146 9 9 DT C3' C 78.7 0.2 1 147 9 9 DT C4' C 85.6 0.2 1 148 9 9 DT C5' C 66.8 0.2 1 149 9 9 DT C6 C 138.5 0.2 1 150 9 9 DT C7 C 14.1 0.2 1 151 9 9 DT P P -4.33 0.05 1 152 10 10 DC H1' H 5.942 0.005 1 153 10 10 DC H2' H 2.110 0.005 1 154 10 10 DC H2'' H 2.425 0.005 1 155 10 10 DC H3' H 4.77 0.02 1 156 10 10 DC H4' H 4.126 0.005 1 157 10 10 DC H5 H 5.605 0.005 1 158 10 10 DC H6 H 7.523 0.005 1 159 10 10 DC H41 H 8.41 0.01 1 160 10 10 DC H42 H 6.98 0.01 1 161 10 10 DC C1' C 87.2 0.2 1 162 10 10 DC C2' C 40.4 0.2 1 163 10 10 DC C3' C 79.1 0.2 1 164 10 10 DC C4' C 86.5 0.2 5 165 10 10 DC C5 C 98.9 0.2 1 166 10 10 DC C6 C 140.0 0.2 1 167 10 10 DC P P -4.00 0.05 1 168 11 11 DC H1' H 6.102 0.005 1 169 11 11 DC H2' H 2.166 0.005 1 170 11 11 DC H2'' H 2.261 0.005 1 171 11 11 DC H3' H 4.881 0.005 1 172 11 11 DC H4' H 4.223 0.005 1 173 11 11 DC H5 H 5.619 0.005 1 174 11 11 DC H6 H 7.551 0.005 1 175 11 11 DC H41 H 8.61 0.01 1 176 11 11 DC H42 H 7.03 0.01 1 177 11 11 DC C1' C 86.9 0.2 1 178 11 11 DC C2' C 40.6 0.2 1 179 11 11 DC C3' C 79.6 0.2 1 180 11 11 DC C4' C 87.5 0.2 5 181 11 11 DC C5 C 98.9 0.2 1 182 11 11 DC C6 C 139.8 0.2 1 183 11 11 DC P P -3.96 0.05 5 184 12 12 DT H1' H 6.209 0.005 1 185 12 12 DT H2' H 2.087 0.005 1 186 12 12 DT H2'' H 2.368 0.005 1 187 12 12 DT H3 H 11.05 0.15 1 188 12 12 DT H3' H 4.729 0.005 1 189 12 12 DT H4' H 4.310 0.005 1 190 12 12 DT H5' H 4.145 0.005 2 191 12 12 DT H5'' H 4.022 0.005 2 192 12 12 DT H6 H 7.710 0.005 1 193 12 12 DT H71 H 1.897 0.005 1 194 12 12 DT H72 H 1.897 0.005 1 195 12 12 DT H73 H 1.897 0.005 1 196 12 12 DT C1' C 88.2 0.2 1 197 12 12 DT C2' C 41.3 0.2 1 198 12 12 DT C3' C 79.2 0.2 1 199 12 12 DT C4' C 87.6 0.2 5 200 12 12 DT C5' C 67.9 0.2 1 201 12 12 DT C6 C 139.6 0.2 1 202 12 12 DT C7 C 14.6 0.2 1 203 12 12 DT P P -3.64 0.05 1 204 13 13 DT H1' H 5.836 0.005 1 205 13 13 DT H2' H 1.958 0.005 1 206 13 13 DT H2'' H 2.244 0.005 1 207 13 13 DT H3 H 11.05 0.15 1 208 13 13 DT H3' H 4.622 0.005 1 209 13 13 DT H4' H 3.870 0.005 1 210 13 13 DT H5' H 3.958 0.005 2 211 13 13 DT H5'' H 3.909 0.005 2 212 13 13 DT H6 H 7.546 0.005 1 213 13 13 DT H71 H 1.713 0.005 1 214 13 13 DT H72 H 1.713 0.005 1 215 13 13 DT H73 H 1.713 0.005 1 216 13 13 DT C1' C 87.8 0.2 1 217 13 13 DT C2' C 41.5 0.2 1 218 13 13 DT C3' C 79.1 0.2 5 219 13 13 DT C4' C 87.4 0.2 1 220 13 13 DT C5' C 68.1 0.2 5 221 13 13 DT C6 C 143.6 0.2 1 222 13 13 DT C7 C 14.7 0.2 1 223 13 13 DT P P -4.46 0.05 1 224 14 14 DT H1' H 5.891 0.005 1 225 14 14 DT H2' H 1.998 0.005 1 226 14 14 DT H2'' H 2.212 0.005 1 227 14 14 DT H3 H 11.05 0.15 1 228 14 14 DT H3' H 4.624 0.005 1 229 14 14 DT H4' H 3.768 0.005 1 230 14 14 DT H5' H 3.659 0.005 1 231 14 14 DT H5'' H 3.474 0.005 1 232 14 14 DT H6 H 7.398 0.005 1 233 14 14 DT H71 H 1.666 0.005 1 234 14 14 DT H72 H 1.666 0.005 1 235 14 14 DT H73 H 1.666 0.005 1 236 14 14 DT C1' C 87.8 0.2 1 237 14 14 DT C2' C 40.7 0.2 1 238 14 14 DT C3' C 79.1 0.2 5 239 14 14 DT C4' C 86.9 0.2 1 240 14 14 DT C5' C 68.1 0.2 1 241 14 14 DT C6 C 139.7 0.2 1 242 14 14 DT C7 C 14.5 0.2 1 243 14 14 DT P P -4.20 0.05 1 244 15 15 DG H1 H 13.23 0.01 1 245 15 15 DG H1' H 5.663 0.005 1 246 15 15 DG H2' H 2.673 0.005 1 247 15 15 DG H2'' H 2.848 0.005 1 248 15 15 DG H3' H 4.836 0.005 1 249 15 15 DG H4' H 4.315 0.005 1 250 15 15 DG H5' H 4.028 0.005 2 251 15 15 DG H5'' H 3.917 0.005 2 252 15 15 DG H8 H 7.912 0.005 1 253 15 15 DG C1' C 84.3 0.2 5 254 15 15 DG C2' C 39.3 0.2 1 255 15 15 DG C3' C 79.4 0.2 1 256 15 15 DG C4' C 87.6 0.2 5 257 15 15 DG C5' C 69.6 0.2 1 258 15 15 DG C8 C 140.2 0.2 1 259 15 15 DG P P -4.06 0.05 1 260 16 16 DG H1 H 12.73 0.01 1 261 16 16 DG H1' H 5.695 0.005 1 262 16 16 DG H2' H 2.630 0.005 1 263 16 16 DG H2'' H 2.788 0.005 1 264 16 16 DG H3' H 5.004 0.005 1 265 16 16 DG H4' H 4.390 0.005 1 266 16 16 DG H5' H 4.170 0.01 1 267 16 16 DG H5'' H 4.170 0.01 1 268 16 16 DG H8 H 7.798 0.005 1 269 16 16 DG C1' C 84.9 0.2 1 270 16 16 DG C2' C 41.1 0.2 1 271 16 16 DG C3' C 78.9 0.2 5 272 16 16 DG C4' C 87.3 0.2 5 273 16 16 DG C5' C 68.7 0.2 1 274 16 16 DG P P -4.08 0.05 1 275 17 17 DA H1' H 6.254 0.005 1 276 17 17 DA H2 H 7.874 0.005 1 277 17 17 DA H2' H 2.546 0.005 1 278 17 17 DA H2'' H 2.893 0.005 1 279 17 17 DA H3' H 5.005 0.005 1 280 17 17 DA H4' H 4.395 0.005 1 281 17 17 DA H5' H 4.203 0.005 1 282 17 17 DA H5'' H 4.203 0.005 1 283 17 17 DA H8 H 8.192 0.005 1 284 17 17 DA H61 H 7.69 0.01 1 285 17 17 DA H62 H 6.05 0.01 1 286 17 17 DA C1' C 85.2 0.2 1 287 17 17 DA C2' C 41.5 0.2 1 288 17 17 DA C3' C 78.2 0.2 5 289 17 17 DA C4' C 87.3 0.2 5 290 17 17 DA C5' C 68.5 0.2 1 291 17 17 DA P P -3.90 0.05 1 292 18 18 DT H1' H 5.608 0.005 1 293 18 18 DT H2' H 1.571 0.005 1 294 18 18 DT H2'' H 1.945 0.005 1 295 18 18 DT H3 H 13.18 0.01 1 296 18 18 DT H3' H 4.79 0.02 1 297 18 18 DT H4' H 4.036 0.005 1 298 18 18 DT H5' H 4.235 0.005 1 299 18 18 DT H5'' H 4.090 0.005 1 300 18 18 DT H6 H 7.00 0.01 1 301 18 18 DT H71 H 1.367 0.005 1 302 18 18 DT H72 H 1.367 0.005 1 303 18 18 DT H73 H 1.367 0.005 1 304 18 18 DT C1' C 84.6 0.2 1 305 18 18 DT C2' C 38.9 0.2 1 306 18 18 DT C3' C 78.1 0.2 5 307 18 18 DT C4' C 85.3 0.2 5 308 18 18 DT C5' C 66.1 0.2 1 309 18 18 DT C6 C 138.5 0.2 1 310 18 18 DT P P -4.27 0.05 1 311 19 19 DA H1' H 6.184 0.005 1 312 19 19 DA H2 H 7.875 0.005 1 313 19 19 DA H2' H 2.849 0.005 1 314 19 19 DA H2'' H 2.781 0.005 1 315 19 19 DA H3' H 4.990 0.005 1 316 19 19 DA H4' H 4.411 0.005 1 317 19 19 DA H5' H 4.055 0.005 1 318 19 19 DA H5'' H 4.055 0.005 1 319 19 19 DA H8 H 8.261 0.005 1 320 19 19 DA H61 H 7.89 0.01 1 321 19 19 DA H62 H 5.79 0.01 1 322 19 19 DA C1' C 85.8 0.2 1 323 19 19 DA C2' C 40.0 0.2 1 324 19 19 DA C3' C 79.6 0.2 5 325 19 19 DA C4' C 87.8 0.2 1 326 19 19 DA P P -3.73 0.05 1 327 20 20 DC H1' H 5.951 0.005 1 328 20 20 DC H2' H 1.970 0.005 1 329 20 20 DC H2'' H 2.409 0.005 1 330 20 20 DC H3' H 4.623 0.005 1 331 20 20 DC H4' H 4.200 0.005 1 332 20 20 DC H5 H 5.311 0.005 1 333 20 20 DC H5' H 4.261 0.005 1 334 20 20 DC H5'' H 4.261 0.005 1 335 20 20 DC H6 H 7.343 0.005 1 336 20 20 DC C1' C 86.7 0.2 1 337 20 20 DC C2' C 40.8 0.2 1 338 20 20 DC C3' C 76.0 0.2 5 339 20 20 DC C4' C 85.8 0.2 1 340 20 20 DC C5 C 98.2 0.2 1 341 20 20 DC C5' C 67.4 0.2 1 342 20 20 DC C6 C 142.5 0.2 1 343 20 20 DC P P -4.05 0.05 1 344 21 21 DC H1' H 6.061 0.005 1 345 21 21 DC H2' H 2.185 0.005 1 346 21 21 DC H2'' H 2.486 0.005 1 347 21 21 DC H3' H 4.77 0.02 1 348 21 21 DC H4' H 4.236 0.005 1 349 21 21 DC H5 H 5.632 0.005 1 350 21 21 DC H6 H 7.551 0.005 1 351 21 21 DC C1' C 87.4 0.2 1 352 21 21 DC C2' C 39.7 0.2 1 353 21 21 DC C3' C 75.8 0.2 5 354 21 21 DC C4' C 86.4 0.2 1 355 21 21 DC C5 C 98.8 0.2 1 356 21 21 DC P P -3.96 0.05 5 357 22 22 DC H1' H 5.928 0.005 1 358 22 22 DC H2' H 2.044 0.005 1 359 22 22 DC H2'' H 2.429 0.005 1 360 22 22 DC H3' H 4.76 0.02 1 361 22 22 DC H4' H 4.128 0.005 1 362 22 22 DC H5 H 5.793 0.005 1 363 22 22 DC H5' H 4.122 0.005 2 364 22 22 DC H6 H 7.593 0.005 1 365 22 22 DC H41 H 8.36 0.01 1 366 22 22 DC H42 H 7.39 0.01 1 367 22 22 DC C1' C 85.4 0.2 1 368 22 22 DC C2' C 40.0 0.2 1 369 22 22 DC C3' C 77.4 0.2 5 370 22 22 DC C4' C 86.1 0.2 5 371 22 22 DC C5 C 99.9 0.2 1 372 22 22 DC P P -4.26 0.05 1 373 23 23 DT H1' H 5.743 0.005 1 374 23 23 DT H2' H 1.821 0.005 1 375 23 23 DT H2'' H 2.187 0.005 1 376 23 23 DT H3 H 14.28 0.01 1 377 23 23 DT H3' H 4.77 0.02 1 378 23 23 DT H4' H 4.036 0.005 1 379 23 23 DT H6 H 7.302 0.005 1 380 23 23 DT H71 H 1.687 0.005 1 381 23 23 DT H72 H 1.687 0.005 1 382 23 23 DT H73 H 1.687 0.005 1 383 23 23 DT C1' C 86.1 0.2 1 384 23 23 DT C2' C 39.1 0.2 1 385 23 23 DT C3' C 77.8 0.2 5 386 23 23 DT C4' C 86.1 0.2 5 387 23 23 DT C6 C 139.6 0.2 1 388 23 23 DT C7 C 14.9 0.2 1 389 23 23 DT P P -4.29 0.05 1 390 24 24 DG H1 H 12.90 0.01 1 391 24 24 DG H1' H 5.841 0.005 1 392 24 24 DG H2' H 2.535 0.005 1 393 24 24 DG H2'' H 2.425 0.005 1 394 24 24 DG H3' H 4.919 0.005 1 395 24 24 DG H4' H 4.231 0.005 1 396 24 24 DG H5' H 3.971 0.005 2 397 24 24 DG H5'' H 3.888 0.005 2 398 24 24 DG H8 H 7.805 0.005 1 399 24 24 DG C1' C 84.9 0.2 1 400 24 24 DG C2' C 40.3 0.2 1 401 24 24 DG C3' C 79.3 0.2 5 402 24 24 DG C4' C 86.6 0.2 5 403 24 24 DG C5' C 68.1 0.2 5 404 24 24 DG P P -4.15 0.05 1 405 25 25 DG H1' H 6.118 0.005 1 406 25 25 DG H2' H 2.831 0.005 2 407 25 25 DG H2'' H 2.638 0.005 2 408 25 25 DG H3' H 5.012 0.005 1 409 25 25 DG H4' H 4.350 0.005 1 410 25 25 DG H5' H 4.125 0.005 1 411 25 25 DG H5'' H 4.125 0.005 1 412 25 25 DG H8 H 7.933 0.005 1 413 25 25 DG C1' C 86.2 0.2 1 414 25 25 DG C2' C 40.6 0.2 1 415 25 25 DG C3' C 78.1 0.2 5 416 25 25 DG C4' C 87.3 0.2 1 417 25 25 DG C5' C 67.7 0.2 1 418 25 25 DG P P -3.89 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 11 '60,77,401' '12,61,199' '13,220,403' '29,164,370' '46,272,289' '66,84' '94,306,353,369,385' '110,127,324' '111,256' '180,402' '183,356' '218,238,338' '271,415,288' '307,386' stop_ save_