data_4692 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF A HUMAN TELOMERE FRAGMENT ; _BMRB_accession_number 4692 _BMRB_flat_file_name bmr4692.str _Entry_type original _Submission_date 2000-03-17 _Accession_date 2000-03-17 _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 Phan A. T. . 2 Gueron M. . . 3 Leroy J. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 245 "31P chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-13 original BMRB 'update DNA residue of protonated Cytosine' 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2001-03-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure and internal motions of a fragment of the cytidine-rich strand of the human telomere ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20328604 _PubMed_ID 10860727 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Phan A. T. . 2 Gueron M. . . 3 Leroy J. L. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 299 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 123 _Page_last 144 _Year 2000 _Details . loop_ _Keyword 'DNA solution structure' i-motif 'interacting loops' 'loop motions' NMR telomere stop_ save_ ################################## # Molecular system description # ################################## save_system_telomere _Saveframe_category molecular_system _Mol_system_name 'TELOMERE FRAGMENT' _Abbreviation_common telomere _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3' $telomere stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_telomere _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; XXXTAAXCCTAACCCXAAXX XT ; loop_ _Residue_seq_code _Residue_label 1 CH 2 CH 3 CH 4 DT 5 DA 6 DA 7 5MC 8 DC 9 DC 10 DT 11 DA 12 DA 13 DC 14 DC 15 DC 16 DU 17 DA 18 DA 19 CH 20 CH 21 CH 22 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_5MC _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common 5-METHYLCYTIDINE-5'-MONOPHOSPHATE _BMRB_code . _PDB_code 5MC _Standard_residue_derivative . _Molecular_mass 337.223 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Aug 25 14:10:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? CM5 CM5 C . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H6 H6 H . 0 . ? HM51 HM51 H . 0 . ? HM52 HM52 H . 0 . ? HM53 HM53 H . 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 DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N1 ? ? SING C1' H1' ? ? SING N1 C2 ? ? SING N1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? DOUB N3 C4 ? ? SING C4 N4 ? ? SING C4 C5 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? DOUB C5 C6 ? ? SING C5 CM5 ? ? SING C6 H6 ? ? SING CM5 HM51 ? ? SING CM5 HM52 ? ? SING CM5 HM53 ? ? stop_ save_ save_chem_comp_DU _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 2'-DEOXYURIDINE-5'-MONOPHOSPHATE _BMRB_code . _PDB_code DU _Standard_residue_derivative . _Molecular_mass 308.182 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Aug 25 14:16:00 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OP3 OP3 O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? HOP3 HOP3 H . 0 . ? HOP2 HOP2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 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 OP3 P ? ? SING OP3 HOP3 ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' N1 ? ? SING C1' H1' ? ? SING N1 C2 ? ? SING N1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 H3 ? ? DOUB C4 O4 ? ? SING C4 C5 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? stop_ save_ save_chem_comp_CH _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common 'N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE' _BMRB_code CH _PDB_code CH _Standard_residue_derivative . _Molecular_mass 324.204 _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 . ? C6 C6 C . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H6 H6 H . 0 . ? HN3 HN3 H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? N1 N1 N . 1 . ? N3 N3 N . 0 . ? N4 N4 N . 0 . ? O2 O2 O . 0 . ? O2' O2' O . 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 OP3 P ? ? SING OP3 HOP3 ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N1 ? ? SING C1' H1' ? ? SING N1 C2 ? ? DOUB N1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 N4 ? ? DOUB C4 C5 ? ? SING N4 H41 ? ? SING N4 H42 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $telomere Human 9606 Eukaryota Metazoa Homo sapiens 'C-rich strand' 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 $telomere '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 $telomere . mM 1.5 4 . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_31P-1H_hetero-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '31P-1H hetero-TOCSY' _Sample_label $sample_1 save_ save_13C-1H_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _Sample_label $sample_1 save_ save_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name HMBC _Sample_label $sample_1 save_ save_JRHMBC_7 _Saveframe_category NMR_applied_experiment _Experiment_name JRHMBC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH temperature 303 . K 'ionic strength' 10 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Saveframe_category chemical_shift_reference _Details ; for P31, the reference is Trimethyl phosphate, 3.456 ppm downfield from phosphoric acid ; 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 'trimethyl phosphate' P 31 phosphorus ppm 0.0 internal . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-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 . 1 CH HN3 H 15.43 . 1 2 . 1 CH H41 H 8.91 . 1 3 . 1 CH H42 H 7.92 . 1 4 . 1 CH H5 H 5.89 . 1 5 . 1 CH H6 H 7.81 . 1 6 . 1 CH H1' H 6.09 . 1 7 . 1 CH H2' H 2.13 . 1 8 . 1 CH H2'' H 1.52 . 1 9 . 1 CH H3' H 4.80 . 1 10 . 1 CH H4' H 4.10 . 1 11 . 1 CH H5' H 4.02 . 9 12 . 1 CH H5'' H 3.89 . 9 13 . 2 CH HN3 H 15.54 . 1 14 . 2 CH H41 H 9.56 . 1 15 . 2 CH H42 H 8.31 . 1 16 . 2 CH H5 H 5.97 . 1 17 . 2 CH H6 H 7.76 . 1 18 . 2 CH H1' H 6.46 . 1 19 . 2 CH H2' H 2.24 . 1 20 . 2 CH H2'' H 2.60 . 1 21 . 2 CH H3' H 4.83 . 1 22 . 2 CH H4' H 4.19 . 1 23 . 2 CH H5' H 4.31 . 9 24 . 2 CH H5'' H 4.10 . 9 25 . 2 CH P P -3.98 . 1 26 . 3 CH HN3 H 15.67 . 1 27 . 3 CH H41 H 9.16 . 1 28 . 3 CH H42 H 8.40 . 1 29 . 3 CH H5 H 6.03 . 1 30 . 3 CH H6 H 7.83 . 1 31 . 3 CH H1' H 6.53 . 1 32 . 3 CH H2' H 2.33 . 1 33 . 3 CH H2'' H 2.54 . 1 34 . 3 CH H3' H 4.79 . 1 35 . 3 CH H4' H 4.02 . 1 36 . 3 CH H5' H 4.35 . 9 37 . 3 CH H5'' H 4.08 . 9 38 . 3 CH P P -3.64 . 1 39 . 4 DT H3 H 10.79 . 1 40 . 4 DT H71 H 1.79 . 1 41 . 4 DT H72 H 1.79 . 1 42 . 4 DT H73 H 1.79 . 1 43 . 4 DT H6 H 6.97 . 1 44 . 4 DT H1' H 5.50 . 1 45 . 4 DT H2' H 1.63 . 1 46 . 4 DT H2'' H 1.74 . 1 47 . 4 DT H3' H 4.67 . 1 48 . 4 DT H4' H 4.13 . 1 49 . 4 DT H5' H 3.91 . 9 50 . 4 DT H5'' H 3.74 . 9 51 . 4 DT P P -3.71 . 1 52 . 5 DA H2 H 7.67 . 1 53 . 5 DA H8 H 7.27 . 1 54 . 5 DA H1' H 6.15 . 1 55 . 5 DA H2' H 2.40 . 1 56 . 5 DA H2'' H 2.89 . 1 57 . 5 DA H3' H 4.85 . 1 58 . 5 DA H4' H 4.55 . 1 59 . 5 DA H5' H 4.10 . 9 60 . 5 DA H5'' H 3.93 . 9 61 . 5 DA P P -3.91 . 1 62 . 6 DA H2 H 8.31 . 1 63 . 6 DA H8 H 8.43 . 1 64 . 6 DA H1' H 6.68 . 1 65 . 6 DA H2' H 2.48 . 1 66 . 6 DA H2'' H 2.86 . 1 67 . 6 DA H3' H 5.22 . 1 68 . 6 DA H4' H 4.62 . 1 69 . 6 DA H5' H 4.23 . 9 70 . 6 DA H5'' H 4.17 . 9 71 . 6 DA P P -2.81 . 1 72 . 7 5MC HN41 H 10.11 . 1 73 . 7 5MC HN42 H 9.56 . 1 74 . 7 5MC HM51 H 2.27 . 2 75 . 7 5MC HM52 H 2.27 . 2 76 . 7 5MC HM53 H 2.27 . 2 77 . 7 5MC H6 H 7.94 . 1 78 . 7 5MC H1' H 6.12 . 1 79 . 7 5MC H2' H 2.16 . 1 80 . 7 5MC H2'' H 2.64 . 1 81 . 7 5MC H3' H 5.11 . 1 82 . 7 5MC H4' H 4.38 . 1 83 . 7 5MC H5' H 4.50 . 9 84 . 7 5MC H5'' H 4.31 . 9 85 . 7 5MC P P -4.88 . 1 86 . 8 DC H41 H 9.85 . 1 87 . 8 DC H42 H 8.37 . 1 88 . 8 DC H5 H 5.99 . 1 89 . 8 DC H6 H 8.12 . 1 90 . 8 DC H1' H 6.55 . 1 91 . 8 DC H2' H 2.29 . 1 92 . 8 DC H2'' H 2.64 . 1 93 . 8 DC H3' H 4.94 . 1 94 . 8 DC H4' H 4.29 . 1 95 . 8 DC H5' H 4.45 . 9 96 . 8 DC H5'' H 4.21 . 9 97 . 8 DC P P -5.02 . 1 98 . 9 DC H41 H 9.55 . 1 99 . 9 DC H42 H 8.36 . 1 100 . 9 DC H5 H 5.95 . 1 101 . 9 DC H6 H 7.74 . 1 102 . 9 DC H1' H 6.53 . 1 103 . 9 DC H2' H 2.30 . 1 104 . 9 DC H2'' H 2.67 . 1 105 . 9 DC H3' H 4.91 . 1 106 . 9 DC H4' H 4.14 . 1 107 . 9 DC H5' H 4.32 . 9 108 . 9 DC H5'' H 4.10 . 9 109 . 9 DC P P -4.21 . 1 110 . 10 DT H3 H 11.00 . 1 111 . 10 DT H71 H 1.92 . 1 112 . 10 DT H72 H 1.92 . 1 113 . 10 DT H73 H 1.92 . 1 114 . 10 DT H6 H 7.51 . 1 115 . 10 DT H1' H 6.26 . 1 116 . 10 DT H2' H 2.02 . 1 117 . 10 DT H2'' H 2.51 . 1 118 . 10 DT H3' H 4.71 . 1 119 . 10 DT H4' H 4.26 . 1 120 . 10 DT H5' H 4.23 . 9 121 . 10 DT H5'' H 3.98 . 9 122 . 10 DT P P -3.45 . 1 123 . 11 DA H2 H 8.05 . 1 124 . 11 DA H8 H 8.38 . 1 125 . 11 DA H1' H 6.25 . 1 126 . 11 DA H2' H 2.62 . 1 127 . 11 DA H2'' H 2.62 . 1 128 . 11 DA H3' H 4.97 . 1 129 . 11 DA H4' H 4.23 . 1 130 . 11 DA H5' H 4.09 . 9 131 . 11 DA H5'' H 4.03 . 9 132 . 11 DA P P -4.38 . 1 133 . 12 DA H2 H 8.30 . 1 134 . 12 DA H8 H 8.49 . 1 135 . 12 DA H1' H 6.58 . 1 136 . 12 DA H2' H 2.89 . 1 137 . 12 DA H2'' H 2.90 . 1 138 . 12 DA H3' H 4.92 . 1 139 . 12 DA H4' H 4.55 . 1 140 . 12 DA H5' H 4.15 . 9 141 . 12 DA H5'' H 4.15 . 9 142 . 12 DA P P -3.99 . 1 143 . 13 DC H41 H 9.46 . 1 144 . 13 DC H42 H 8.41 . 1 145 . 13 DC H5 H 6.16 . 1 146 . 13 DC H6 H 7.96 . 1 147 . 13 DC H1' H 6.27 . 1 148 . 13 DC H2' H 2.17 . 1 149 . 13 DC H2'' H 2.64 . 1 150 . 13 DC H3' H 4.94 . 1 151 . 13 DC H4' H 4.30 . 1 152 . 13 DC H5' H 4.23 . 9 153 . 13 DC H5'' H 4.23 . 9 154 . 13 DC P P -4.22 . 1 155 . 14 DC H41 H 9.17 . 1 156 . 14 DC H42 H 8.18 . 1 157 . 14 DC H5 H 5.99 . 1 158 . 14 DC H6 H 7.74 . 1 159 . 14 DC H1' H 6.36 . 1 160 . 14 DC H2' H 2.12 . 1 161 . 14 DC H2'' H 2.57 . 1 162 . 14 DC H3' H 4.70 . 1 163 . 14 DC H4' H 4.14 . 1 164 . 14 DC H5' H 4.33 . 9 165 . 14 DC H5'' H 4.05 . 9 166 . 14 DC P P -3.51 . 1 167 . 15 DC H41 H 9.62 . 1 168 . 15 DC H42 H 8.73 . 1 169 . 15 DC H5 H 6.06 . 1 170 . 15 DC H6 H 7.79 . 1 171 . 15 DC H1' H 6.14 . 1 172 . 15 DC H2' H 2.22 . 1 173 . 15 DC H2'' H 2.01 . 1 174 . 15 DC H3' H 4.49 . 1 175 . 15 DC H4' H 4.23 . 1 176 . 15 DC H5' H 4.25 . 9 177 . 15 DC H5'' H 3.91 . 9 178 . 15 DC P P -2.91 . 1 179 . 16 DU H3 H 11.29 . 1 180 . 16 DU H5 H 5.23 . 1 181 . 16 DU H6 H 7.15 . 1 182 . 16 DU H1' H 5.76 . 1 183 . 16 DU H2' H 1.49 . 1 184 . 16 DU H2'' H 2.64 . 1 185 . 16 DU H3' H 4.90 . 1 186 . 16 DU H4' H 4.51 . 1 187 . 16 DU H5' H 4.18 . 9 188 . 16 DU H5'' H 4.15 . 9 189 . 16 DU P P -2.45 . 1 190 . 17 DA H2 H 8.08 . 1 191 . 17 DA H8 H 7.90 . 1 192 . 17 DA H1' H 6.10 . 1 193 . 17 DA H2' H 2.50 . 1 194 . 17 DA H2'' H 2.71 . 1 195 . 17 DA H3' H 4.96 . 1 196 . 17 DA H4' H 4.28 . 1 197 . 17 DA H5' H 3.98 . 9 198 . 17 DA H5'' H 3.69 . 9 199 . 17 DA P P -5.47 . 1 200 . 18 DA H2 H 7.47 . 1 201 . 18 DA H8 H 7.07 . 1 202 . 18 DA H1' H 5.80 . 1 203 . 18 DA H2' H 2.54 . 1 204 . 18 DA H2'' H 2.54 . 1 205 . 18 DA H3' H 5.06 . 1 206 . 18 DA H4' H 4.18 . 1 207 . 18 DA H5' H 4.19 . 9 208 . 18 DA P P -4.28 . 1 209 . 19 CH HN3 H 15.76 . 1 210 . 19 CH H41 H 8.43 . 1 211 . 19 CH H42 H 8.58 . 1 212 . 19 CH H5 H 6.36 . 1 213 . 19 CH H6 H 8.20 . 1 214 . 19 CH H1' H 6.35 . 1 215 . 19 CH H2' H 2.42 . 1 216 . 19 CH H2'' H 2.66 . 1 217 . 19 CH H3' H 5.14 . 1 218 . 19 CH H4' H 4.26 . 1 219 . 19 CH H5' H 4.26 . 9 220 . 19 CH H5'' H 4.26 . 9 221 . 19 CH P P -3.79 . 1 222 . 20 CH HN3 H 15.71 . 1 223 . 20 CH H41 H 8.96 . 1 224 . 20 CH H42 H 8.04 . 1 225 . 20 CH H5 H 5.98 . 1 226 . 20 CH H6 H 7.82 . 1 227 . 20 CH H1' H 6.49 . 1 228 . 20 CH H2' H 2.26 . 1 229 . 20 CH H2'' H 2.63 . 1 230 . 20 CH H3' H 4.87 . 1 231 . 20 CH H4' H 4.17 . 1 232 . 20 CH H5' H 4.35 . 9 233 . 20 CH H5'' H 4.11 . 9 234 . 20 CH P P -4.33 . 1 235 . 21 CH HN3 H 15.51 . 1 236 . 21 CH H41 H 9.19 . 1 237 . 21 CH H42 H 8.21 . 1 238 . 21 CH H5 H 6.00 . 1 239 . 21 CH H6 H 7.68 . 1 240 . 21 CH H1' H 6.47 . 1 241 . 21 CH H2' H 2.26 . 1 242 . 21 CH H2'' H 2.49 . 1 243 . 21 CH H3' H 4.76 . 1 244 . 21 CH H4' H 4.13 . 1 245 . 21 CH H5' H 4.37 . 9 246 . 21 CH H5'' H 4.09 . 9 247 . 21 CH P P -3.56 . 1 248 . 22 DT H3 H 11.13 . 1 249 . 22 DT H71 H 1.88 . 1 250 . 22 DT H72 H 1.88 . 1 251 . 22 DT H73 H 1.88 . 1 252 . 22 DT H6 H 7.66 . 1 253 . 22 DT H1' H 6.37 . 1 254 . 22 DT H2' H 2.39 . 1 255 . 22 DT H2'' H 2.39 . 1 256 . 22 DT H3' H 4.59 . 1 257 . 22 DT H4' H 4.16 . 1 258 . 22 DT H5' H 4.23 . 9 259 . 22 DT H5'' H 4.10 . 9 260 . 22 DT P P -3.66 . 1 stop_ save_ save_chemical_shift_assignment_slow_exhange_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-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 . 16 DU H3 H 11.22 . 1 2 . 18 DA H2 H 7.63 . 1 3 . 18 DA H8 H 7.15 . 1 stop_ save_ save_chemical_shift_assignment_slow_exhange_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 5'-D(*CP*CP*CP*TP*AP*AP*(5MC)P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-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 . 16 DU H3 H 11.41 . 1 2 . 18 DA H2 H 7.20 . 1 3 . 18 DA H8 H 6.95 . 1 stop_ save_