data_25427 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DNA/RNA (28-MER) ; _BMRB_accession_number 25427 _BMRB_flat_file_name bmr25427.str _Entry_type original _Submission_date 2015-01-14 _Accession_date 2015-01-14 _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 Schmidtke Sina . . 2 Duchardt-Ferner Elke . . 3 Ohlenschlaeger Oliver . . 4 Gottstein Daniel . . 5 Wohnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 622 "13C chemical shifts" 444 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-07 original BMRB . stop_ _Original_release_date 2015-12-07 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; What a difference an OH makes: conformational dynamics as the basis for ligand specificity of the neomycin sensing riboswitch ; _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 Schmidtke Sina . . 2 Duchardt-Ferner Elke . . 3 Ohlenschlaeger Oliver . . 4 Gottstein Daniel . . 5 Wohnert Jens . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _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 'DNA/RNA (28-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA/RNA (28-MER)' $RNA_(27-MER) PAROMOMYCIN $entity_PAR 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_(27-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Name_common RNA_(27-MER) _Molecular_mass 3295.044 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GGCUGCUUGUCCUUUAAUGG UCCAGUC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 G 3 3 C 4 4 U 5 5 G 6 6 C 7 7 U 8 8 U 9 9 G 10 10 U 11 11 C 12 12 C 13 13 U 14 14 U 15 15 U 16 16 A 17 17 A 18 18 U 19 19 G 20 20 G 21 21 U 22 22 C 23 23 C 24 24 A 25 25 G 26 26 U 27 27 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PAR _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common PAROMOMYCIN _BMRB_code PAR _PDB_code PAR _Molecular_mass 615.628 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? O11 O11 O . 0 . ? C21 C21 C . 0 . ? N21 N21 N . 0 . ? C31 C31 C . 0 . ? O31 O31 O . 0 . ? C41 C41 C . 0 . ? O41 O41 O . 0 . ? C51 C51 C . 0 . ? O51 O51 O . 0 . ? C61 C61 C . 0 . ? O61 O61 O . 0 . ? C12 C12 C . 0 . ? N12 N12 N . 0 . ? C22 C22 C . 0 . ? C32 C32 C . 0 . ? N32 N32 N . 0 . ? C42 C42 C . 0 . ? C52 C52 C . 0 . ? O52 O52 O . 0 . ? C62 C62 C . 0 . ? O62 O62 O . 0 . ? C13 C13 C . 0 . ? C23 C23 C . 0 . ? O23 O23 O . 0 . ? C33 C33 C . 0 . ? O33 O33 O . 0 . ? C43 C43 C . 0 . ? O43 O43 O . 0 . ? C53 C53 C . 0 . ? O53 O53 O . 0 . ? C14 C14 C . 0 . ? C24 C24 C . 0 . ? N24 N24 N . 0 . ? C34 C34 C . 0 . ? O34 O34 O . 0 . ? C44 C44 C . 0 . ? O44 O44 O . 0 . ? C54 C54 C . 0 . ? O54 O54 O . 0 . ? C64 C64 C . 0 . ? N64 N64 N . 0 . ? H11 H11 H . 0 . ? H21 H21 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H31 H31 H . 0 . ? HO31 HO31 H . 0 . ? H41 H41 H . 0 . ? HO41 HO41 H . 0 . ? H51 H51 H . 0 . ? H611 H611 H . 0 . ? H612 H612 H . 0 . ? HO61 HO61 H . 0 . ? H12 H12 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H32 H32 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H42 H42 H . 0 . ? H52 H52 H . 0 . ? H62 H62 H . 0 . ? HO62 HO62 H . 0 . ? H13 H13 H . 0 . ? H23 H23 H . 0 . ? HO23 HO23 H . 0 . ? H33 H33 H . 0 . ? H43 H43 H . 0 . ? H531 H531 H . 0 . ? H532 H532 H . 0 . ? HO53 HO53 H . 0 . ? H14 H14 H . 0 . ? H24 H24 H . 0 . ? H241 H241 H . 0 . ? H242 H242 H . 0 . ? H34 H34 H . 0 . ? HO34 HO34 H . 0 . ? H44 H44 H . 0 . ? HO44 HO44 H . 0 . ? H54 H54 H . 0 . ? H641 H641 H . 0 . ? H642 H642 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 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 C11 O11 ? ? SING C11 C21 ? ? SING C11 O51 ? ? SING C11 H11 ? ? SING O11 C42 ? ? SING C21 N21 ? ? SING C21 C31 ? ? SING C21 H21 ? ? SING N21 HN21 ? ? SING N21 HN22 ? ? SING C31 O31 ? ? SING C31 C41 ? ? SING C31 H31 ? ? SING O31 HO31 ? ? SING C41 O41 ? ? SING C41 C51 ? ? SING C41 H41 ? ? SING O41 HO41 ? ? SING C51 O51 ? ? SING C51 C61 ? ? SING C51 H51 ? ? SING C61 O61 ? ? SING C61 H611 ? ? SING C61 H612 ? ? SING O61 HO61 ? ? SING C12 N12 ? ? SING C12 C22 ? ? SING C12 C62 ? ? SING C12 H12 ? ? SING N12 H121 ? ? SING N12 H122 ? ? SING C22 C32 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C32 N32 ? ? SING C32 C42 ? ? SING C32 H32 ? ? SING N32 H321 ? ? SING N32 H322 ? ? SING C42 C52 ? ? SING C42 H42 ? ? SING C52 O52 ? ? SING C52 C62 ? ? SING C52 H52 ? ? SING O52 C13 ? ? SING C62 O62 ? ? SING C62 H62 ? ? SING O62 HO62 ? ? SING C13 C23 ? ? SING C13 O43 ? ? SING C13 H13 ? ? SING C23 O23 ? ? SING C23 C33 ? ? SING C23 H23 ? ? SING O23 HO23 ? ? SING C33 O33 ? ? SING C33 C43 ? ? SING C33 H33 ? ? SING O33 C14 ? ? SING C43 O43 ? ? SING C43 C53 ? ? SING C43 H43 ? ? SING C53 O53 ? ? SING C53 H531 ? ? SING C53 H532 ? ? SING O53 HO53 ? ? SING C14 C24 ? ? SING C14 O54 ? ? SING C14 H14 ? ? SING C24 N24 ? ? SING C24 C34 ? ? SING C24 H24 ? ? SING N24 H241 ? ? SING N24 H242 ? ? SING C34 O34 ? ? SING C34 C44 ? ? SING C34 H34 ? ? SING O34 HO34 ? ? SING C44 O44 ? ? SING C44 C54 ? ? SING C44 H44 ? ? SING O44 HO44 ? ? SING C54 O54 ? ? SING C54 C64 ? ? SING C54 H54 ? ? SING C64 N64 ? ? SING C64 H641 ? ? SING C64 H642 ? ? SING N64 HN61 ? ? SING N64 HN62 ? ? 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 $RNA_(27-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 $RNA_(27-MER) 'obtained from a collaborator' . . . . . 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 _Isotopic_labeling $RNA_(27-MER) 0.64 mM 'natural abundance' $entity_PAR 0.64 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(27-MER) 0.89 mM '13C; 15N' $entity_PAR 0.89 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(27-MER) 0.89 mM '13C; 15N' $entity_PAR 0.89 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(27-MER) 0.62 mM 'G-]13C; 15N]' $entity_PAR 0.62 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak integration' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HNCO' _Sample_label $sample_2 save_ save_2D_1H-15N_H56C56C4N3H_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N H56C56C4N3H' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_NH2_only_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY-HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY-HMQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HMQC aromatic' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_lrHSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N lrHSQC' _Sample_label $sample_3 save_ save_2D_DQF-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-31P_HCP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HCP' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY-E.COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY-E.COSY' _Sample_label $sample_3 save_ save_2D_13C_filter_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C filter NOESY' _Sample_label $sample_3 save_ save_2D_13C_filter_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C filter TOCSY' _Sample_label $sample_3 save_ save_2D_quant_31P_coupled_1H,_13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D quant 31P coupled 1H, 13C HSQC' _Sample_label $sample_3 save_ save_2D_quant_31P_coupled_1H-13C_HMQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D quant 31P coupled 1H-13C HMQC' _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 pH 6.2 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH pressure 1 . atm temperature 298 . K 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 TSP C 13 'methyl protons' Hz 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.252 TSP H 1 'methyl protons' Hz 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1 TSP N 15 'methyl protons' Hz 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101 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 HNCO' '2D 1H-15N H56C56C4N3H' '2D 1H-15N HSQC NH2 only' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA/RNA (28-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 12.733 0.014 . 2 1 1 G H1' H 5.582 0.007 . 3 1 1 G H8 H 7.947 0.003 . 4 1 1 G C1' C 89.314 0.005 . 5 1 1 G C2 C 153.373 0.000 . 6 1 1 G C6 C 159.926 0.000 . 7 1 1 G C8 C 136.261 0.000 . 8 1 1 G N1 N 154.189 0.000 . 9 2 2 G H1 H 11.482 0.013 . 10 2 2 G H1' H 5.680 0.008 . 11 2 2 G H3' H 4.193 0.000 . 12 2 2 G H8 H 7.324 0.009 . 13 2 2 G H22 H 6.086 0.019 . 14 2 2 G C1' C 90.536 0.061 . 15 2 2 G C2 C 152.879 0.000 . 16 2 2 G C6 C 158.551 0.000 . 17 2 2 G C8 C 134.320 0.000 . 18 2 2 G N1 N 153.149 0.000 . 19 3 3 C H1' H 5.323 0.031 . 20 3 3 C H5 H 5.227 0.024 . 21 3 3 C H6 H 7.500 0.007 . 22 3 3 C H41 H 8.010 0.017 . 23 3 3 C H42 H 6.823 0.018 . 24 3 3 C C1' C 91.650 0.010 . 25 3 3 C C5 C 94.480 0.013 . 26 3 3 C C6 C 137.776 0.000 . 27 3 3 C N4 N 98.613 0.000 . 28 4 4 U H1' H 5.282 0.013 . 29 4 4 U H3 H 13.657 0.014 . 30 4 4 U H3' H 4.362 0.000 . 31 4 4 U H5 H 5.189 0.011 . 32 4 4 U H6 H 7.666 0.017 . 33 4 4 U C1' C 91.423 0.219 . 34 4 4 U C2 C 149.914 0.000 . 35 4 4 U C4 C 166.564 0.000 . 36 4 4 U C5 C 100.003 0.051 . 37 4 4 U C6 C 139.338 0.000 . 38 4 4 U N3 N 159.624 0.000 . 39 5 5 G H1 H 12.171 0.013 . 40 5 5 G H1' H 5.597 0.008 . 41 5 5 G H4' H 4.359 0.000 . 42 5 5 G H8 H 7.762 0.011 . 43 5 5 G H21 H 6.866 0.542 . 44 5 5 G H22 H 5.104 0.037 . 45 5 5 G C1' C 86.261 0.019 . 46 5 5 G C2 C 153.223 0.000 . 47 5 5 G C6 C 159.023 0.000 . 48 5 5 G C8 C 135.725 0.000 . 49 5 5 G N1 N 153.787 0.000 . 50 6 6 C H1' H 5.375 0.014 . 51 6 6 C H2' H 3.952 0.000 . 52 6 6 C H4' H 4.108 0.000 . 53 6 6 C H5 H 5.664 0.009 . 54 6 6 C H6 H 7.649 0.026 . 55 6 6 C C1' C 88.699 0.001 . 56 6 6 C C5 C 95.862 0.023 . 57 6 6 C C6 C 139.610 0.000 . 58 6 6 C N4 N 92.935 0.000 . 59 7 7 U H1' H 5.787 0.013 . 60 7 7 U H3' H 4.389 0.007 . 61 7 7 U H5 H 5.634 0.007 . 62 7 7 U H6 H 7.670 0.040 . 63 7 7 U C1' C 87.340 0.079 . 64 7 7 U C5 C 102.513 0.000 . 65 7 7 U C6 C 141.122 0.000 . 66 8 8 U H1' H 5.851 0.013 . 67 8 8 U H3' H 4.493 0.006 . 68 8 8 U H5 H 5.738 0.014 . 69 8 8 U H6 H 7.677 0.034 . 70 8 8 U C1' C 87.360 0.044 . 71 8 8 U C5 C 102.916 0.126 . 72 8 8 U C6 C 141.074 0.000 . 73 9 9 G H1 H 13.643 0.012 . 74 9 9 G H1' H 5.507 0.004 . 75 9 9 G H8 H 7.606 0.006 . 76 9 9 G H21 H 7.034 1.090 . 77 9 9 G H22 H 5.938 0.014 . 78 9 9 G C1' C 91.648 0.046 . 79 9 9 G C2 C 153.760 0.000 . 80 9 9 G C6 C 158.572 0.000 . 81 9 9 G C8 C 134.257 0.000 . 82 9 9 G N1 N 154.473 0.000 . 83 10 10 U H1' H 5.324 0.009 . 84 10 10 U H2' H 3.458 0.006 . 85 10 10 U H3 H 10.986 0.013 . 86 10 10 U H5 H 4.896 0.007 . 87 10 10 U H6 H 7.523 0.007 . 88 10 10 U C1' C 91.337 0.065 . 89 10 10 U C2 C 151.031 0.000 . 90 10 10 U C4 C 163.621 0.000 . 91 10 10 U C5 C 99.624 0.000 . 92 10 10 U C6 C 138.960 0.000 . 93 10 10 U N3 N 158.442 0.000 . 94 11 11 C H5 H 5.537 0.010 . 95 11 11 C H6 H 7.471 0.002 . 96 11 11 C H41 H 7.779 0.016 . 97 11 11 C H42 H 6.774 0.018 . 98 11 11 C C5 C 96.043 0.065 . 99 11 11 C C6 C 139.986 0.000 . 100 11 11 C N4 N 104.328 0.000 . 101 12 12 C H1' H 5.340 0.009 . 102 12 12 C H3' H 3.809 0.000 . 103 12 12 C H5 H 4.860 0.038 . 104 12 12 C H41 H 7.872 0.019 . 105 12 12 C H42 H 6.375 0.022 . 106 12 12 C C1' C 91.412 0.023 . 107 12 12 C C5 C 94.409 0.551 . 108 12 12 C N4 N 97.166 0.000 . 109 13 13 U H1' H 5.465 0.008 . 110 13 13 U H2' H 3.918 0.014 . 111 13 13 U H3 H 11.660 0.013 . 112 13 13 U H3' H 4.184 0.000 . 113 13 13 U H5 H 5.166 0.150 . 114 13 13 U H6 H 7.649 0.011 . 115 13 13 U C1' C 90.596 0.006 . 116 13 13 U C2 C 151.719 0.000 . 117 13 13 U C4 C 163.385 0.000 . 118 13 13 U C5 C 101.396 0.962 . 119 13 13 U C6 C 137.476 0.000 . 120 13 13 U N3 N 157.993 0.000 . 121 14 14 U H1' H 5.168 0.010 . 122 14 14 U H2' H 4.588 0.007 . 123 14 14 U H3 H 10.784 0.012 . 124 14 14 U H3' H 4.156 0.009 . 125 14 14 U H4' H 3.994 0.003 . 126 14 14 U H5 H 5.016 0.014 . 127 14 14 U H6 H 7.229 0.009 . 128 14 14 U HO2' H 8.803 0.000 . 129 14 14 U C1' C 91.587 0.107 . 130 14 14 U C2 C 150.021 0.000 . 131 14 14 U C4 C 166.092 0.000 . 132 14 14 U C5 C 99.905 0.149 . 133 14 14 U C6 C 139.070 0.000 . 134 14 14 U N3 N 158.395 0.000 . 135 15 15 U H1' H 5.056 0.016 . 136 15 15 U H3' H 4.008 0.000 . 137 15 15 U H4' H 3.902 0.001 . 138 15 15 U H5 H 5.434 0.010 . 139 15 15 U H6 H 7.401 0.009 . 140 15 15 U C1' C 91.780 0.016 . 141 15 15 U C5 C 101.113 0.115 . 142 15 15 U C6 C 139.977 0.000 . 143 16 16 A H1' H 6.025 0.010 . 144 16 16 A H2 H 8.077 0.011 . 145 16 16 A H2' H 3.788 0.013 . 146 16 16 A H4' H 3.975 0.009 . 147 16 16 A H8 H 7.941 0.010 . 148 16 16 A H62 H 6.487 0.000 . 149 16 16 A C1' C 90.114 0.017 . 150 16 16 A C2 C 152.768 0.000 . 151 16 16 A C8 C 139.749 0.000 . 152 17 17 A H1' H 5.982 0.011 . 153 17 17 A H2 H 7.869 0.004 . 154 17 17 A H2' H 4.901 0.000 . 155 17 17 A H3' H 4.861 0.006 . 156 17 17 A H4' H 4.120 0.000 . 157 17 17 A H8 H 8.228 0.007 . 158 17 17 A C1' C 85.204 0.005 . 159 17 17 A C2 C 152.958 0.000 . 160 17 17 A C8 C 138.613 0.000 . 161 18 18 U H1' H 4.278 0.049 . 162 18 18 U H2' H 4.049 0.000 . 163 18 18 U H3 H 9.949 0.012 . 164 18 18 U H3' H 3.836 0.003 . 165 18 18 U H4' H 2.969 0.016 . 166 18 18 U H5 H 5.629 0.013 . 167 18 18 U H6 H 6.816 0.304 . 168 18 18 U C1' C 90.436 0.024 . 169 18 18 U C2 C 149.613 0.000 . 170 18 18 U C4 C 166.521 0.000 . 171 18 18 U C5 C 103.415 0.282 . 172 18 18 U C6 C 137.192 0.000 . 173 18 18 U N3 N 156.836 0.000 . 174 19 19 G H1 H 12.830 0.011 . 175 19 19 G H1' H 5.597 0.006 . 176 19 19 G H2' H 4.634 0.000 . 177 19 19 G H3' H 4.483 0.000 . 178 19 19 G H4' H 4.115 0.004 . 179 19 19 G H8 H 7.239 0.009 . 180 19 19 G H21 H 8.834 0.015 . 181 19 19 G H22 H 6.430 0.017 . 182 19 19 G C1' C 88.877 0.076 . 183 19 19 G C2 C 153.889 0.000 . 184 19 19 G C6 C 158.486 0.000 . 185 19 19 G C8 C 133.673 0.000 . 186 19 19 G N1 N 154.189 0.000 . 187 20 20 G H1 H 12.847 0.013 . 188 20 20 G H1' H 5.133 0.008 . 189 20 20 G H3' H 3.797 0.016 . 190 20 20 G H8 H 6.961 0.031 . 191 20 20 G H21 H 8.002 0.015 . 192 20 20 G H22 H 5.612 0.018 . 193 20 20 G C1' C 90.469 0.068 . 194 20 20 G C2 C 153.588 0.000 . 195 20 20 G C6 C 159.066 0.000 . 196 20 20 G C8 C 134.352 0.000 . 197 20 20 G N1 N 154.922 0.000 . 198 21 21 U H1' H 5.322 0.005 . 199 21 21 U H3 H 9.441 0.015 . 200 21 21 U H3' H 4.103 0.000 . 201 21 21 U H5 H 4.971 0.012 . 202 21 21 U H6 H 7.220 0.008 . 203 21 21 U C1' C 90.952 0.069 . 204 21 21 U C5 C 99.457 0.061 . 205 21 21 U C6 C 139.600 0.000 . 206 22 22 C H1' H 5.299 0.006 . 207 22 22 C H2' H 4.176 0.000 . 208 22 22 C H5 H 5.663 0.009 . 209 22 22 C H6 H 7.831 0.012 . 210 22 22 C H41 H 8.333 0.012 . 211 22 22 C H42 H 7.905 0.031 . 212 22 22 C C1' C 90.464 0.108 . 213 22 22 C C5 C 95.840 0.086 . 214 22 22 C C6 C 138.186 0.000 . 215 22 22 C N4 N 104.607 0.018 . 216 23 23 C H1' H 5.259 0.008 . 217 23 23 C H2' H 3.987 0.000 . 218 23 23 C H3' H 4.376 0.007 . 219 23 23 C H5 H 5.453 0.012 . 220 23 23 C H6 H 7.758 0.008 . 221 23 23 C H41 H 8.222 0.016 . 222 23 23 C H42 H 7.212 0.018 . 223 23 23 C C1' C 90.676 0.000 . 224 23 23 C C5 C 96.225 0.022 . 225 23 23 C C6 C 137.318 0.000 . 226 23 23 C N4 N 102.009 0.018 . 227 24 24 A H1' H 5.598 0.026 . 228 24 24 A H2 H 6.992 0.008 . 229 24 24 A H2' H 4.434 0.004 . 230 24 24 A H3' H 4.527 0.006 . 231 24 24 A H8 H 7.923 0.019 . 232 24 24 A H61 H 7.636 0.011 . 233 24 24 A C1' C 89.108 0.064 . 234 24 24 A C2 C 149.691 0.000 . 235 24 24 A C8 C 136.671 0.000 . 236 25 25 G H1 H 13.546 0.011 . 237 25 25 G H1' H 5.163 0.010 . 238 25 25 G H3' H 3.957 0.012 . 239 25 25 G H4' H 4.151 0.028 . 240 25 25 G H8 H 6.811 0.007 . 241 25 25 G H22 H 6.030 0.018 . 242 25 25 G C1' C 89.810 0.036 . 243 25 25 G C2 C 153.996 0.000 . 244 25 25 G C6 C 158.744 0.000 . 245 25 25 G C8 C 132.268 0.000 . 246 25 25 G N1 N 154.402 0.000 . 247 26 26 U H1' H 5.229 0.026 . 248 26 26 U H2' H 3.776 0.004 . 249 26 26 U H3 H 11.992 0.121 . 250 26 26 U H3' H 4.200 0.002 . 251 26 26 U H5 H 5.075 0.009 . 252 26 26 U H6 H 7.406 0.010 . 253 26 26 U C1' C 91.578 0.109 . 254 26 26 U C2 C 151.890 0.000 . 255 26 26 U C4 C 163.642 0.000 . 256 26 26 U C5 C 101.115 0.061 . 257 26 26 U C6 C 137.508 0.000 . 258 26 26 U N3 N 158.561 0.000 . 259 27 27 C H1' H 5.929 0.013 . 260 27 27 C H3' H 4.738 0.000 . 261 27 27 C H5 H 5.400 0.010 . 262 27 27 C H6 H 7.262 0.011 . 263 27 27 C H41 H 8.435 0.018 . 264 27 27 C H42 H 6.838 0.015 . 265 27 27 C C1' C 88.694 0.107 . 266 27 27 C C5 C 96.239 0.015 . 267 27 27 C C6 C 140.135 0.000 . 268 27 27 C N4 N 98.798 0.038 . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D 1H-13C NOESY-HSQC aliphatic' '3D 1H-13C NOESY-HMQC aromatic' '3D HCCH-COSY' '3D HCCH-TOCSY' '2D 1H-15N lrHSQC' '2D 1H-31P HCP' '3D HCCH-TOCSY-E.COSY' '2D 13C filter NOESY' '2D 13C filter TOCSY' '2D quant 31P coupled 1H, 13C HSQC' stop_ loop_ _Sample_label $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA/RNA (28-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 5.868 0.034 . 2 1 1 G H2' H 4.876 0.033 . 3 1 1 G H3' H 4.749 0.073 . 4 1 1 G H4' H 4.600 0.004 . 5 1 1 G H5" H 4.492 0.045 . 6 1 1 G H5' H 4.330 0.021 . 7 1 1 G H8 H 8.252 0.030 . 8 1 1 G C1' C 89.029 0.076 . 9 1 1 G C2' C 72.688 0.097 . 10 1 1 G C3' C 71.812 0.142 . 11 1 1 G C4' C 80.458 0.032 . 12 1 1 G C5' C 64.111 0.000 . 13 1 1 G C8 C 136.539 0.004 . 14 2 2 G H1' H 5.960 0.037 . 15 2 2 G H2' H 4.798 0.040 . 16 2 2 G H3' H 4.467 0.037 . 17 2 2 G H4' H 4.605 0.005 . 18 2 2 G H5" H 4.532 0.025 . 19 2 2 G H5' H 4.290 0.020 . 20 2 2 G H8 H 7.595 0.038 . 21 2 2 G C1' C 90.599 0.060 . 22 2 2 G C2' C 72.448 0.079 . 23 2 2 G C3' C 70.366 0.095 . 24 2 2 G C4' C 79.938 0.040 . 25 2 2 G C5' C 63.521 0.000 . 26 2 2 G C8 C 134.576 0.013 . 27 3 3 C H1' H 5.584 0.031 . 28 3 3 C H2' H 4.363 0.004 . 29 3 3 C H3' H 4.555 0.004 . 30 3 3 C H4' H 4.496 0.013 . 31 3 3 C H5 H 5.480 0.042 . 32 3 3 C H5" H 4.601 0.028 . 33 3 3 C H5' H 4.150 0.021 . 34 3 3 C H6 H 7.786 0.040 . 35 3 3 C C1' C 91.454 0.108 . 36 3 3 C C2' C 72.772 0.063 . 37 3 3 C C3' C 69.278 0.098 . 38 3 3 C C4' C 79.032 0.085 . 39 3 3 C C5 C 94.495 0.019 . 40 3 3 C C5' C 61.188 0.000 . 41 3 3 C C6 C 138.163 0.022 . 42 4 4 U H1' H 5.536 0.036 . 43 4 4 U H2' H 4.270 0.034 . 44 4 4 U H3' H 4.637 0.026 . 45 4 4 U H4' H 4.444 0.005 . 46 4 4 U H5 H 5.470 0.038 . 47 4 4 U H5' H 4.150 0.002 . 48 4 4 U H6 H 7.943 0.043 . 49 4 4 U C1' C 91.700 0.110 . 50 4 4 U C2' C 72.358 0.072 . 51 4 4 U C3' C 69.251 0.065 . 52 4 4 U C4' C 79.568 0.000 . 53 4 4 U C5 C 100.101 0.006 . 54 4 4 U C6 C 139.630 0.002 . 55 5 5 G H1' H 5.875 0.037 . 56 5 5 G H2' H 4.859 0.070 . 57 5 5 G H3' H 4.282 0.028 . 58 5 5 G H4' H 4.653 0.006 . 59 5 5 G H5" H 4.565 0.003 . 60 5 5 G H5' H 4.759 0.005 . 61 5 5 G H8 H 8.088 0.042 . 62 5 5 G C1' C 86.248 0.089 . 63 5 5 G C2' C 75.282 0.143 . 64 5 5 G C3' C 73.500 0.000 . 65 5 5 G C4' C 83.462 0.025 . 66 5 5 G C8 C 135.934 0.005 . 67 6 6 C H1' H 5.677 0.030 . 68 6 6 C H2' H 4.240 0.032 . 69 6 6 C H3' H 4.574 0.295 . 70 6 6 C H4' H 4.410 0.005 . 71 6 6 C H5 H 5.722 0.377 . 72 6 6 C H5" H 4.330 0.022 . 73 6 6 C H5' H 4.547 0.022 . 74 6 6 C H6 H 7.855 0.106 . 75 6 6 C C1' C 88.715 0.213 . 76 6 6 C C2' C 74.203 0.107 . 77 6 6 C C3' C 72.373 1.306 . 78 6 6 C C4' C 81.379 0.031 . 79 6 6 C C5 C 95.761 0.422 . 80 6 6 C C5' C 65.111 0.000 . 81 6 6 C C6 C 139.888 0.002 . 82 7 7 U H1' H 6.086 0.010 . 83 7 7 U H2' H 4.477 0.034 . 84 7 7 U H3' H 4.681 0.007 . 85 7 7 U H4' H 4.582 0.081 . 86 7 7 U H5 H 5.976 0.023 . 87 7 7 U H5' H 4.191 0.021 . 88 7 7 U H6 H 7.930 0.036 . 89 7 7 U C1' C 87.453 0.039 . 90 7 7 U C2' C 72.596 0.401 . 91 7 7 U C3' C 74.377 0.176 . 92 7 7 U C4' C 82.393 0.120 . 93 7 7 U C5 C 102.992 0.102 . 94 7 7 U C5' C 65.070 0.000 . 95 7 7 U C6 C 141.367 0.017 . 96 8 8 U H1' H 6.131 0.060 . 97 8 8 U H2' H 4.551 0.099 . 98 8 8 U H3' H 4.750 0.082 . 99 8 8 U H4' H 4.584 0.079 . 100 8 8 U H5 H 6.008 0.069 . 101 8 8 U H5" H 4.300 0.022 . 102 8 8 U H5' H 4.215 0.020 . 103 8 8 U H6 H 7.960 0.044 . 104 8 8 U C1' C 87.430 0.016 . 105 8 8 U C2' C 72.228 0.396 . 106 8 8 U C3' C 74.056 0.063 . 107 8 8 U C4' C 82.388 0.114 . 108 8 8 U C5 C 103.029 0.092 . 109 8 8 U C5' C 65.361 0.000 . 110 8 8 U C6 C 141.324 0.019 . 111 9 9 G H1' H 5.783 0.033 . 112 9 9 G H2' H 4.887 0.118 . 113 9 9 G H3' H 4.105 0.005 . 114 9 9 G H4' H 4.579 0.005 . 115 9 9 G H5" H 4.384 0.020 . 116 9 9 G H5' H 4.315 0.023 . 117 9 9 G H8 H 7.885 0.033 . 118 9 9 G C1' C 91.736 0.075 . 119 9 9 G C2' C 71.960 0.180 . 120 9 9 G C3' C 72.932 0.073 . 121 9 9 G C4' C 80.229 0.091 . 122 9 9 G C5' C 66.321 0.000 . 123 9 9 G C8 C 134.572 0.022 . 124 10 10 U H1' H 5.595 0.039 . 125 10 10 U H2' H 3.727 0.039 . 126 10 10 U H3' H 4.548 0.004 . 127 10 10 U H4' H 4.370 0.003 . 128 10 10 U H5 H 5.160 0.039 . 129 10 10 U H5" H 4.476 0.024 . 130 10 10 U H5' H 4.089 0.025 . 131 10 10 U H6 H 7.820 0.024 . 132 10 10 U C1' C 91.317 0.032 . 133 10 10 U C2' C 72.858 0.013 . 134 10 10 U C3' C 69.512 0.189 . 135 10 10 U C4' C 79.987 0.124 . 136 10 10 U C5 C 100.293 0.048 . 137 10 10 U C5' C 61.271 0.000 . 138 10 10 U C6 C 139.328 0.008 . 139 11 11 C H1' H 5.654 0.021 . 140 11 11 C H2' H 4.187 0.045 . 141 11 11 C H3' H 4.732 0.005 . 142 11 11 C H4' H 4.415 0.002 . 143 11 11 C H5 H 5.798 0.044 . 144 11 11 C H5" H 4.338 0.025 . 145 11 11 C H5' H 4.040 0.023 . 146 11 11 C H6 H 7.754 0.038 . 147 11 11 C C1' C 88.109 0.193 . 148 11 11 C C3' C 73.237 0.051 . 149 11 11 C C4' C 81.405 0.002 . 150 11 11 C C5 C 96.292 0.064 . 151 11 11 C C5' C 63.971 0.000 . 152 11 11 C C6 C 140.298 0.007 . 153 12 12 C H1' H 5.623 0.004 . 154 12 12 C H2' H 4.491 0.005 . 155 12 12 C H3' H 4.093 0.003 . 156 12 12 C H4' H 4.485 0.061 . 157 12 12 C H5 H 5.402 0.292 . 158 12 12 C H5" H 4.471 0.000 . 159 12 12 C H5' H 4.277 0.010 . 160 12 12 C H6 H 7.751 0.041 . 161 12 12 C C1' C 91.739 0.085 . 162 12 12 C C2' C 72.858 0.041 . 163 12 12 C C3' C 70.411 0.024 . 164 12 12 C C4' C 80.283 0.058 . 165 12 12 C C5 C 95.331 0.453 . 166 12 12 C C6 C 139.584 0.009 . 167 13 13 U H1' H 5.725 0.036 . 168 13 13 U H2' H 4.202 0.036 . 169 13 13 U H3' H 4.461 0.040 . 170 13 13 U H4' H 4.407 0.007 . 171 13 13 U H5 H 5.517 0.041 . 172 13 13 U H5" H 4.385 0.163 . 173 13 13 U H5' H 4.102 0.026 . 174 13 13 U H6 H 7.930 0.043 . 175 13 13 U C1' C 90.609 0.067 . 176 13 13 U C2' C 72.933 0.057 . 177 13 13 U C3' C 68.621 0.034 . 178 13 13 U C4' C 79.552 0.033 . 179 13 13 U C5 C 102.150 0.021 . 180 13 13 U C5' C 61.551 0.000 . 181 13 13 U C6 C 137.742 0.002 . 182 14 14 U H1' H 5.450 0.033 . 183 14 14 U H2' H 4.776 0.240 . 184 14 14 U H3' H 4.481 0.077 . 185 14 14 U H4' H 4.301 0.052 . 186 14 14 U H5 H 5.303 0.037 . 187 14 14 U H5" H 4.525 0.005 . 188 14 14 U H5' H 4.037 0.007 . 189 14 14 U H6 H 7.504 0.041 . 190 14 14 U C1' C 91.774 0.110 . 191 14 14 U C2' C 71.630 0.029 . 192 14 14 U C3' C 69.269 0.088 . 193 14 14 U C4' C 79.148 0.058 . 194 14 14 U C5 C 100.110 0.020 . 195 14 14 U C6 C 139.154 0.015 . 196 15 15 U H1' H 5.351 0.037 . 197 15 15 U H2' H 4.070 0.037 . 198 15 15 U H3' H 4.268 0.039 . 199 15 15 U H4' H 4.185 0.005 . 200 15 15 U H5 H 5.706 0.043 . 201 15 15 U H5" H 4.244 0.025 . 202 15 15 U H5' H 3.992 0.019 . 203 15 15 U H6 H 7.678 0.040 . 204 15 15 U C1' C 91.825 0.042 . 205 15 15 U C2' C 72.920 0.065 . 206 15 15 U C3' C 68.630 0.020 . 207 15 15 U C4' C 79.816 0.015 . 208 15 15 U C5 C 101.383 0.026 . 209 15 15 U C5' C 60.741 0.000 . 210 15 15 U C6 C 140.220 0.010 . 211 16 16 A H1' H 6.295 0.036 . 212 16 16 A H2 H 8.364 0.005 . 213 16 16 A H2' H 4.087 0.022 . 214 16 16 A H3' H 5.101 0.034 . 215 16 16 A H4' H 4.265 0.004 . 216 16 16 A H5" H 4.257 0.026 . 217 16 16 A H5' H 4.019 0.022 . 218 16 16 A H8 H 8.234 0.042 . 219 16 16 A C1' C 90.244 0.022 . 220 16 16 A C2 C 152.980 0.000 . 221 16 16 A C2' C 74.134 0.043 . 222 16 16 A C3' C 69.283 0.042 . 223 16 16 A C4' C 80.673 0.058 . 224 16 16 A C5' C 61.181 0.000 . 225 16 16 A C8 C 140.061 0.001 . 226 17 17 A H1' H 6.234 0.038 . 227 17 17 A H2 H 8.215 0.002 . 228 17 17 A H2' H 5.079 0.353 . 229 17 17 A H3' H 5.140 0.021 . 230 17 17 A H4' H 4.404 0.044 . 231 17 17 A H5' H 4.143 0.021 . 232 17 17 A H8 H 8.489 0.034 . 233 17 17 A C1' C 85.263 0.025 . 234 17 17 A C2 C 153.301 0.000 . 235 17 17 A C2' C 71.603 0.012 . 236 17 17 A C3' C 75.508 2.764 . 237 17 17 A C4' C 82.203 0.038 . 238 17 17 A C5' C 64.481 0.000 . 239 17 17 A C8 C 138.776 0.012 . 240 18 18 U H1' H 4.554 0.037 . 241 18 18 U H2' H 4.323 0.033 . 242 18 18 U H3' H 4.117 0.026 . 243 18 18 U H4' H 3.280 0.005 . 244 18 18 U H5 H 5.894 0.043 . 245 18 18 U H5" H 4.073 0.005 . 246 18 18 U H5' H 4.034 0.061 . 247 18 18 U H6 H 7.192 0.037 . 248 18 18 U C1' C 90.512 0.025 . 249 18 18 U C2' C 71.990 0.032 . 250 18 18 U C3' C 69.443 0.046 . 251 18 18 U C4' C 78.500 0.000 . 252 18 18 U C5 C 103.810 0.020 . 253 18 18 U C6 C 137.319 0.005 . 254 19 19 G H1' H 5.906 0.005 . 255 19 19 G H2' H 4.921 0.003 . 256 19 19 G H3' H 4.598 0.306 . 257 19 19 G H4' H 4.398 0.004 . 258 19 19 G H5" H 4.108 0.005 . 259 19 19 G H5' H 4.220 0.000 . 260 19 19 G H8 H 7.550 0.030 . 261 19 19 G C1' C 89.050 0.075 . 262 19 19 G C2' C 73.489 0.027 . 263 19 19 G C3' C 69.514 0.090 . 264 19 19 G C4' C 78.587 0.033 . 265 19 19 G C8 C 133.927 0.021 . 266 20 20 G H1' H 5.402 0.038 . 267 20 20 G H2' H 4.500 0.159 . 268 20 20 G H3' H 4.088 0.072 . 269 20 20 G H4' H 4.570 0.007 . 270 20 20 G H5" H 4.249 0.029 . 271 20 20 G H5' H 4.146 0.093 . 272 20 20 G H8 H 7.206 0.036 . 273 20 20 G C1' C 90.592 0.069 . 274 20 20 G C2' C 72.921 0.401 . 275 20 20 G C3' C 71.353 0.041 . 276 20 20 G C4' C 79.989 0.138 . 277 20 20 G C5' C 66.451 0.000 . 278 20 20 G C8 C 134.449 0.008 . 279 21 21 U H1' H 5.577 0.040 . 280 21 21 U H2' H 4.561 0.004 . 281 21 21 U H3' H 4.371 0.038 . 282 21 21 U H4' H 4.305 0.152 . 283 21 21 U H5 H 5.193 0.038 . 284 21 21 U H5" H 4.664 0.027 . 285 21 21 U H5' H 4.139 0.085 . 286 21 21 U H6 H 7.532 0.032 . 287 21 21 U C1' C 91.089 0.111 . 288 21 21 U C2' C 72.464 0.086 . 289 21 21 U C3' C 69.281 0.057 . 290 21 21 U C5 C 99.610 0.095 . 291 21 21 U C5' C 61.211 0.000 . 292 21 21 U C6 C 139.850 0.011 . 293 22 22 C H1' H 5.592 0.004 . 294 22 22 C H2' H 4.487 0.006 . 295 22 22 C H3' H 4.460 0.006 . 296 22 22 C H4' H 4.434 0.003 . 297 22 22 C H5 H 5.900 0.042 . 298 22 22 C H5" H 4.519 0.030 . 299 22 22 C H5' H 4.167 0.029 . 300 22 22 C H6 H 8.119 0.037 . 301 22 22 C C1' C 90.679 0.051 . 302 22 22 C C2' C 73.118 0.038 . 303 22 22 C C3' C 69.293 0.045 . 304 22 22 C C4' C 79.458 0.055 . 305 22 22 C C5 C 96.011 0.016 . 306 22 22 C C5' C 61.721 0.000 . 307 22 22 C C6 C 138.559 0.006 . 308 23 23 C H1' H 5.545 0.032 . 309 23 23 C H2' H 4.301 0.036 . 310 23 23 C H3' H 4.651 0.038 . 311 23 23 C H4' H 4.400 0.007 . 312 23 23 C H5 H 5.734 0.037 . 313 23 23 C H5" H 4.585 0.005 . 314 23 23 C H5' H 4.153 0.008 . 315 23 23 C H6 H 8.041 0.040 . 316 23 23 C C1' C 90.765 0.116 . 317 23 23 C C2' C 72.400 0.000 . 318 23 23 C C3' C 69.266 0.055 . 319 23 23 C C4' C 79.136 0.069 . 320 23 23 C C5 C 96.311 0.005 . 321 23 23 C C6 C 137.610 0.004 . 322 24 24 A H1' H 5.862 0.035 . 323 24 24 A H2 H 7.261 0.038 . 324 24 24 A H2' H 4.713 0.007 . 325 24 24 A H3' H 4.820 0.004 . 326 24 24 A H4' H 4.480 0.005 . 327 24 24 A H5" H 4.613 0.021 . 328 24 24 A H5' H 4.177 0.020 . 329 24 24 A H8 H 8.194 0.032 . 330 24 24 A C1' C 89.397 0.126 . 331 24 24 A C2 C 149.917 0.000 . 332 24 24 A C2' C 73.137 0.043 . 333 24 24 A C3' C 69.707 0.081 . 334 24 24 A C4' C 78.923 0.018 . 335 24 24 A C5' C 61.771 0.000 . 336 24 24 A C8 C 136.796 0.000 . 337 25 25 G H1' H 5.436 0.037 . 338 25 25 G H2' H 4.471 0.041 . 339 25 25 G H3' H 4.237 0.035 . 340 25 25 G H4' H 4.438 0.004 . 341 25 25 G H5" H 4.429 0.025 . 342 25 25 G H5' H 4.063 0.022 . 343 25 25 G H8 H 7.076 0.033 . 344 25 25 G C1' C 89.936 0.019 . 345 25 25 G C2' C 72.447 0.074 . 346 25 25 G C3' C 70.021 0.059 . 347 25 25 G C4' C 79.235 0.034 . 348 25 25 G C5' C 62.969 0.000 . 349 25 25 G C8 C 132.596 0.014 . 350 26 26 U H1' H 5.472 0.035 . 351 26 26 U H2' H 4.058 0.039 . 352 26 26 U H3' H 4.493 0.034 . 353 26 26 U H4' H 4.370 0.005 . 354 26 26 U H5 H 5.353 0.041 . 355 26 26 U H5" H 4.474 0.027 . 356 26 26 U H5' H 4.028 0.028 . 357 26 26 U H6 H 7.687 0.037 . 358 26 26 U C1' C 91.590 0.016 . 359 26 26 U C2' C 72.932 0.059 . 360 26 26 U C3' C 69.264 0.065 . 361 26 26 U C4' C 79.855 0.026 . 362 26 26 U C5 C 101.390 0.027 . 363 26 26 U C5' C 62.121 0.000 . 364 26 26 U C6 C 137.866 0.012 . 365 27 27 C H1' H 6.228 0.016 . 366 27 27 C H2' H 4.703 0.006 . 367 27 27 C H3' H 5.026 0.003 . 368 27 27 C H4' H 4.397 0.004 . 369 27 27 C H5 H 5.677 0.042 . 370 27 27 C H5" H 4.589 0.021 . 371 27 27 C H5' H 4.114 0.019 . 372 27 27 C H6 H 7.557 0.037 . 373 27 27 C C1' C 88.902 0.022 . 374 27 27 C C2' C 82.228 0.039 . 375 27 27 C C3' C 75.203 0.010 . 376 27 27 C C4' C 82.406 0.119 . 377 27 27 C C5 C 96.316 0.011 . 378 27 27 C C5' C 62.959 0.000 . 379 27 27 C C6 C 140.407 0.003 . stop_ save_ save_assigned_chem_shift_list_3 _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_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PAROMOMYCIN _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 1 101 1 PAR H11 H 5.092 0.185 . 2 101 1 PAR H12 H 2.753 0.010 . 3 101 1 PAR H13 H 4.021 0.016 . 4 101 1 PAR H14 H 2.513 0.199 . 5 101 1 PAR H15 H 3.242 0.032 . 6 101 1 PAR H161 H 3.364 0.167 . 7 101 1 PAR H162 H 3.541 0.105 . 8 101 1 PAR H21 H 2.896 0.083 . 9 101 1 PAR H211 H 7.128 0.038 . 10 101 1 PAR H212 H 7.128 0.038 . 11 101 1 PAR H213 H 7.128 0.038 . 12 101 1 PAR H221 H 1.327 0.028 . 13 101 1 PAR H222 H 1.747 0.029 . 14 101 1 PAR H23 H 2.553 0.078 . 15 101 1 PAR H231 H 8.081 0.037 . 16 101 1 PAR H232 H 8.081 0.037 . 17 101 1 PAR H233 H 8.081 0.037 . 18 101 1 PAR H24 H 3.550 0.032 . 19 101 1 PAR H25 H 3.591 0.026 . 20 101 1 PAR H26 H 3.446 0.024 . 21 101 1 PAR H31 H 5.335 0.062 . 22 101 1 PAR H32 H 3.398 0.006 . 23 101 1 PAR H33 H 4.125 0.005 . 24 101 1 PAR H34 H 3.748 0.004 . 25 101 1 PAR H351 H 4.125 0.275 . 26 101 1 PAR H352 H 3.307 0.027 . 27 101 1 PAR H41 H 5.242 0.022 . 28 101 1 PAR H43 H 3.803 0.180 . 29 101 1 PAR H45 H 3.827 0.052 . 30 101 1 PAR HO13 H 6.097 0.002 . 31 101 1 PAR HO14 H 6.852 0.033 . 32 101 1 PAR HO16 H 7.130 0.038 . 33 101 1 PAR HO26 H 8.376 0.023 . stop_ save_ save_assigned_chem_shift_list_3_dup _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_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PAROMOMYCIN _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 1 101 1 PAR H11 H 5.293 0.012 . 2 101 1 PAR H12 H 3.076 0.053 . 3 101 1 PAR H13 H 4.213 0.005 . 4 101 1 PAR H14 H 2.808 0.408 . 5 101 1 PAR H15 H 3.434 0.005 . 6 101 1 PAR H161 H 3.767 0.005 . 7 101 1 PAR H162 H 3.092 0.003 . 8 101 1 PAR H21 H 3.159 0.004 . 9 101 1 PAR H221 H 1.581 0.047 . 10 101 1 PAR H222 H 1.952 0.004 . 11 101 1 PAR H23 H 2.792 0.007 . 12 101 1 PAR H24 H 3.750 0.006 . 13 101 1 PAR H25 H 3.818 0.006 . 14 101 1 PAR H26 H 3.687 0.007 . 15 101 1 PAR H31 H 5.499 0.082 . 16 101 1 PAR H32 H 3.821 0.391 . 17 101 1 PAR H33 H 4.406 0.117 . 18 101 1 PAR H34 H 3.987 0.049 . 19 101 1 PAR H351 H 4.476 0.193 . 20 101 1 PAR H352 H 3.502 0.069 . 21 101 1 PAR H41 H 5.510 0.072 . 22 101 1 PAR H42 H 3.646 0.002 . 23 101 1 PAR H43 H 4.331 0.002 . 24 101 1 PAR H44 H 3.966 0.003 . 25 101 1 PAR H45 H 4.544 0.005 . 26 101 1 PAR H461 H 3.530 0.003 . 27 101 1 PAR H462 H 4.388 0.003 . stop_ save_ save_assigned_chem_shift_list_3_dup_dup _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_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA/RNA (28-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 5.868 0.034 . 2 1 1 G H2' H 4.876 0.033 . 3 1 1 G H3' H 4.749 0.073 . 4 1 1 G H4' H 4.600 0.004 . 5 1 1 G H5" H 4.492 0.045 . 6 1 1 G H5' H 4.330 0.021 . 7 1 1 G H8 H 8.252 0.030 . 8 1 1 G C1' C 91.689 0.076 . 9 1 1 G C2' C 75.348 0.097 . 10 1 1 G C3' C 74.472 0.142 . 11 1 1 G C4' C 83.118 0.032 . 12 1 1 G C5' C 66.771 0.000 . 13 1 1 G C8 C 139.199 0.004 . 14 2 2 G H1' H 5.960 0.037 . 15 2 2 G H2' H 4.798 0.040 . 16 2 2 G H3' H 4.467 0.037 . 17 2 2 G H4' H 4.605 0.005 . 18 2 2 G H5" H 4.532 0.025 . 19 2 2 G H5' H 4.290 0.020 . 20 2 2 G H8 H 7.595 0.038 . 21 2 2 G C1' C 93.259 0.060 . 22 2 2 G C2' C 75.108 0.079 . 23 2 2 G C3' C 73.026 0.095 . 24 2 2 G C4' C 82.598 0.040 . 25 2 2 G C5' C 66.181 0.000 . 26 2 2 G C8 C 137.236 0.013 . 27 3 3 C H1' H 5.584 0.031 . 28 3 3 C H2' H 4.363 0.004 . 29 3 3 C H3' H 4.555 0.004 . 30 3 3 C H4' H 4.496 0.013 . 31 3 3 C H5 H 5.480 0.042 . 32 3 3 C H5" H 4.601 0.028 . 33 3 3 C H5' H 4.150 0.021 . 34 3 3 C H6 H 7.786 0.040 . 35 3 3 C C1' C 94.114 0.108 . 36 3 3 C C2' C 75.432 0.063 . 37 3 3 C C3' C 71.938 0.098 . 38 3 3 C C4' C 81.692 0.085 . 39 3 3 C C5 C 97.155 0.019 . 40 3 3 C C5' C 63.848 0.000 . 41 3 3 C C6 C 140.823 0.022 . 42 4 4 U H1' H 5.536 0.036 . 43 4 4 U H2' H 4.270 0.034 . 44 4 4 U H3' H 4.637 0.026 . 45 4 4 U H4' H 4.444 0.005 . 46 4 4 U H5 H 5.470 0.038 . 47 4 4 U H5' H 4.150 0.002 . 48 4 4 U H6 H 7.943 0.043 . 49 4 4 U C1' C 93.960 0.110 . 50 4 4 U C2' C 75.018 0.072 . 51 4 4 U C3' C 71.911 0.065 . 52 4 4 U C4' C 82.248 0.000 . 53 4 4 U C5 C 102.761 0.006 . 54 4 4 U C6 C 142.290 0.002 . 55 5 5 G H1' H 5.875 0.037 . 56 5 5 G H2' H 4.859 0.070 . 57 5 5 G H3' H 4.282 0.028 . 58 5 5 G H4' H 4.653 0.006 . 59 5 5 G H5" H 4.565 0.003 . 60 5 5 G H5' H 4.759 0.005 . 61 5 5 G H8 H 8.088 0.042 . 62 5 5 G C1' C 88.908 0.089 . 63 5 5 G C2' C 77.942 0.143 . 64 5 5 G C3' C 75.760 0.000 . 65 5 5 G C4' C 86.122 0.025 . 66 5 5 G C8 C 138.594 0.005 . 67 6 6 C H1' H 5.677 0.030 . 68 6 6 C H2' H 4.240 0.032 . 69 6 6 C H3' H 4.574 0.295 . 70 6 6 C H4' H 4.410 0.005 . 71 6 6 C H5 H 5.722 0.377 . 72 6 6 C H5" H 4.330 0.022 . 73 6 6 C H5' H 4.547 0.022 . 74 6 6 C H6 H 7.855 0.106 . 75 6 6 C C1' C 91.375 0.213 . 76 6 6 C C2' C 76.863 0.107 . 77 6 6 C C3' C 75.033 1.306 . 78 6 6 C C4' C 84.039 0.031 . 79 6 6 C C5 C 98.421 0.422 . 80 6 6 C C5' C 67.671 0.000 . 81 6 6 C C6 C 142.548 0.002 . 82 7 7 U H1' H 6.086 0.010 . 83 7 7 U H2' H 4.477 0.034 . 84 7 7 U H3' H 4.681 0.007 . 85 7 7 U H4' H 4.582 0.081 . 86 7 7 U H5 H 5.976 0.023 . 87 7 7 U H5' H 4.191 0.021 . 88 7 7 U H6 H 7.930 0.036 . 89 7 7 U C1' C 90.113 0.039 . 90 7 7 U C2' C 75.256 0.401 . 91 7 7 U C3' C 77.037 0.176 . 92 7 7 U C4' C 85.053 0.120 . 93 7 7 U C5 C 105.652 0.102 . 94 7 7 U C5' C 67.730 0.000 . 95 7 7 U C6 C 144.027 0.017 . 96 8 8 U H1' H 6.131 0.060 . 97 8 8 U H2' H 4.551 0.099 . 98 8 8 U H3' H 4.750 0.082 . 99 8 8 U H4' H 4.584 0.079 . 100 8 8 U H5 H 6.008 0.069 . 101 8 8 U H5" H 4.300 0.022 . 102 8 8 U H5' H 4.215 0.020 . 103 8 8 U H6 H 7.960 0.044 . 104 8 8 U C1' C 90.090 0.016 . 105 8 8 U C2' C 74.888 0.396 . 106 8 8 U C3' C 76.716 0.063 . 107 8 8 U C4' C 85.048 0.114 . 108 8 8 U C5 C 105.689 0.092 . 109 8 8 U C5' C 68.021 0.000 . 110 8 8 U C6 C 143.984 0.019 . 111 9 9 G H1' H 5.783 0.033 . 112 9 9 G H2' H 4.887 0.118 . 113 9 9 G H3' H 4.105 0.005 . 114 9 9 G H4' H 4.579 0.005 . 115 9 9 G H5" H 4.384 0.020 . 116 9 9 G H5' H 4.315 0.023 . 117 9 9 G H8 H 7.885 0.033 . 118 9 9 G C1' C 94.396 0.075 . 119 9 9 G C2' C 74.620 0.180 . 120 9 9 G C3' C 75.592 0.073 . 121 9 9 G C4' C 82.889 0.091 . 122 9 9 G C5' C 68.981 0.000 . 123 9 9 G C8 C 137.232 0.022 . 124 10 10 U H1' H 5.595 0.039 . 125 10 10 U H2' H 3.727 0.039 . 126 10 10 U H3' H 4.548 0.004 . 127 10 10 U H4' H 4.370 0.003 . 128 10 10 U H5 H 5.160 0.039 . 129 10 10 U H5" H 4.476 0.024 . 130 10 10 U H5' H 4.089 0.025 . 131 10 10 U H6 H 7.820 0.024 . 132 10 10 U C1' C 93.977 0.032 . 133 10 10 U C2' C 75.518 0.013 . 134 10 10 U C3' C 71.172 0.189 . 135 10 10 U C4' C 82.647 0.124 . 136 10 10 U C5 C 102.953 0.048 . 137 10 10 U C5' C 63.931 0.000 . 138 10 10 U C6 C 141.988 0.008 . 139 11 11 C H1' H 5.654 0.021 . 140 11 11 C H2' H 4.187 0.045 . 141 11 11 C H3' H 4.732 0.005 . 142 11 11 C H4' H 4.415 0.002 . 143 11 11 C H5 H 5.798 0.044 . 144 11 11 C H5" H 4.338 0.025 . 145 11 11 C H5' H 4.040 0.023 . 146 11 11 C H6 H 7.754 0.038 . 147 11 11 C C1' C 90.769 0.193 . 148 11 11 C C3' C 75.897 0.051 . 149 11 11 C C4' C 84.065 0.002 . 150 11 11 C C5 C 98.952 0.064 . 151 11 11 C C5' C 66.631 0.000 . 152 11 11 C C6 C 142.958 0.007 . 153 12 12 C H1' H 5.623 0.004 . 154 12 12 C H2' H 4.491 0.005 . 155 12 12 C H3' H 4.093 0.003 . 156 12 12 C H4' H 4.485 0.061 . 157 12 12 C H5 H 5.402 0.292 . 158 12 12 C H5" H 4.471 0.000 . 159 12 12 C H5' H 4.277 0.010 . 160 12 12 C H6 H 7.751 0.041 . 161 12 12 C C1' C 94.399 0.085 . 162 12 12 C C2' C 75.518 0.041 . 163 12 12 C C3' C 73.071 0.024 . 164 12 12 C C4' C 82.943 0.058 . 165 12 12 C C5 C 97.991 0.453 . 166 12 12 C C6 C 142.244 0.009 . 167 13 13 U H1' H 5.725 0.036 . 168 13 13 U H2' H 4.202 0.036 . 169 13 13 U H3' H 4.461 0.040 . 170 13 13 U H4' H 4.407 0.007 . 171 13 13 U H5 H 5.517 0.041 . 172 13 13 U H5" H 4.385 0.163 . 173 13 13 U H5' H 4.102 0.026 . 174 13 13 U H6 H 7.930 0.043 . 175 13 13 U C1' C 93.269 0.067 . 176 13 13 U C2' C 75.593 0.057 . 177 13 13 U C3' C 71.281 0.034 . 178 13 13 U C4' C 82.212 0.033 . 179 13 13 U C5 C 104.810 0.021 . 180 13 13 U C5' C 64.211 0.000 . 181 13 13 U C6 C 140.402 0.002 . 182 14 14 U H1' H 5.450 0.033 . 183 14 14 U H2' H 4.776 0.240 . 184 14 14 U H3' H 4.481 0.077 . 185 14 14 U H4' H 4.301 0.052 . 186 14 14 U H5 H 5.303 0.037 . 187 14 14 U H5" H 4.525 0.005 . 188 14 14 U H5' H 4.037 0.007 . 189 14 14 U H6 H 7.504 0.041 . 190 14 14 U C1' C 94.434 0.110 . 191 14 14 U C2' C 74.290 0.029 . 192 14 14 U C3' C 71.929 0.088 . 193 14 14 U C4' C 81.808 0.058 . 194 14 14 U C5 C 102.770 0.020 . 195 14 14 U C6 C 141.814 0.015 . 196 15 15 U H1' H 5.351 0.037 . 197 15 15 U H2' H 4.070 0.037 . 198 15 15 U H3' H 4.268 0.039 . 199 15 15 U H4' H 4.185 0.005 . 200 15 15 U H5 H 5.706 0.043 . 201 15 15 U H5" H 4.244 0.025 . 202 15 15 U H5' H 3.992 0.019 . 203 15 15 U H6 H 7.678 0.040 . 204 15 15 U C1' C 94.485 0.042 . 205 15 15 U C2' C 75.580 0.065 . 206 15 15 U C3' C 71.290 0.020 . 207 15 15 U C4' C 82.466 0.015 . 208 15 15 U C5 C 104.043 0.026 . 209 15 15 U C5' C 63.401 0.000 . 210 15 15 U C6 C 142.880 0.010 . 211 16 16 A H1' H 6.295 0.036 . 212 16 16 A H2 H 8.364 0.005 . 213 16 16 A H2' H 4.087 0.022 . 214 16 16 A H3' H 5.101 0.034 . 215 16 16 A H4' H 4.265 0.004 . 216 16 16 A H5" H 4.257 0.026 . 217 16 16 A H5' H 4.019 0.022 . 218 16 16 A H8 H 8.234 0.042 . 219 16 16 A C1' C 92.904 0.022 . 220 16 16 A C2 C 155.640 0.000 . 221 16 16 A C2' C 76.794 0.043 . 222 16 16 A C3' C 71.943 0.042 . 223 16 16 A C4' C 83.333 0.058 . 224 16 16 A C5' C 63.841 0.000 . 225 16 16 A C8 C 142.321 0.001 . 226 17 17 A H1' H 6.234 0.038 . 227 17 17 A H2 H 8.215 0.002 . 228 17 17 A H2' H 5.079 0.353 . 229 17 17 A H3' H 5.140 0.021 . 230 17 17 A H4' H 4.404 0.044 . 231 17 17 A H5' H 4.143 0.021 . 232 17 17 A H8 H 8.489 0.034 . 233 17 17 A C1' C 87.923 0.025 . 234 17 17 A C2 C 155.961 0.000 . 235 17 17 A C2' C 74.263 0.012 . 236 17 17 A C3' C 78.168 2.764 . 237 17 17 A C4' C 84.863 0.038 . 238 17 17 A C5' C 67.141 0.000 . 239 17 17 A C8 C 141.436 0.012 . 240 18 18 U H1' H 4.554 0.037 . 241 18 18 U H2' H 4.323 0.033 . 242 18 18 U H3' H 4.117 0.026 . 243 18 18 U H4' H 3.280 0.005 . 244 18 18 U H5 H 5.894 0.043 . 245 18 18 U H5" H 4.073 0.005 . 246 18 18 U H5' H 4.034 0.061 . 247 18 18 U H6 H 7.192 0.037 . 248 18 18 U C1' C 93.172 0.025 . 249 18 18 U C2' C 74.650 0.032 . 250 18 18 U C3' C 71.103 0.046 . 251 18 18 U C4' C 81.160 0.000 . 252 18 18 U C5 C 106.470 0.020 . 253 18 18 U C6 C 139.979 0.005 . 254 19 19 G H1' H 5.906 0.005 . 255 19 19 G H2' H 4.921 0.003 . 256 19 19 G H3' H 4.598 0.306 . 257 19 19 G H4' H 4.398 0.004 . 258 19 19 G H5" H 4.108 0.005 . 259 19 19 G H5' H 4.220 0.000 . 260 19 19 G H8 H 7.550 0.030 . 261 19 19 G C1' C 91.710 0.075 . 262 19 19 G C2' C 76.149 0.027 . 263 19 19 G C3' C 72.174 0.090 . 264 19 19 G C4' C 81.247 0.033 . 265 19 19 G C8 C 136.587 0.021 . 266 20 20 G H1' H 5.402 0.038 . 267 20 20 G H2' H 4.500 0.159 . 268 20 20 G H3' H 4.088 0.072 . 269 20 20 G H4' H 4.570 0.007 . 270 20 20 G H5" H 4.249 0.029 . 271 20 20 G H5' H 4.146 0.093 . 272 20 20 G H8 H 7.206 0.036 . 273 20 20 G C1' C 93.252 0.069 . 274 20 20 G C2' C 75.581 0.401 . 275 20 20 G C3' C 74.013 0.041 . 276 20 20 G C4' C 82.649 0.138 . 277 20 20 G C5' C 69.111 0.000 . 278 20 20 G C8 C 137.109 0.008 . 279 21 21 U H1' H 5.577 0.040 . 280 21 21 U H2' H 4.561 0.004 . 281 21 21 U H3' H 4.371 0.038 . 282 21 21 U H4' H 4.305 0.152 . 283 21 21 U H5 H 5.193 0.038 . 284 21 21 U H5" H 4.664 0.027 . 285 21 21 U H5' H 4.139 0.085 . 286 21 21 U H6 H 7.532 0.032 . 287 21 21 U C1' C 93.749 0.111 . 288 21 21 U C2' C 75.124 0.086 . 289 21 21 U C3' C 71.941 0.057 . 290 21 21 U C5 C 102.270 0.095 . 291 21 21 U C5' C 63.871 0.000 . 292 21 21 U C6 C 142.510 0.011 . 293 22 22 C H1' H 5.592 0.004 . 294 22 22 C H2' H 4.487 0.006 . 295 22 22 C H3' H 4.460 0.006 . 296 22 22 C H4' H 4.434 0.003 . 297 22 22 C H5 H 5.900 0.042 . 298 22 22 C H5" H 4.519 0.030 . 299 22 22 C H5' H 4.167 0.029 . 300 22 22 C H6 H 8.119 0.037 . 301 22 22 C C1' C 93.339 0.051 . 302 22 22 C C2' C 75.778 0.038 . 303 22 22 C C3' C 71.953 0.045 . 304 22 22 C C4' C 82.118 0.055 . 305 22 22 C C5 C 98.671 0.016 . 306 22 22 C C5' C 64.381 0.000 . 307 22 22 C C6 C 141.219 0.006 . 308 23 23 C H1' H 5.545 0.032 . 309 23 23 C H2' H 4.301 0.036 . 310 23 23 C H3' H 4.651 0.038 . 311 23 23 C H4' H 4.400 0.007 . 312 23 23 C H5 H 5.734 0.037 . 313 23 23 C H5" H 4.585 0.005 . 314 23 23 C H5' H 4.153 0.008 . 315 23 23 C H6 H 8.041 0.040 . 316 23 23 C C1' C 93.425 0.116 . 317 23 23 C C2' C 75.060 0.000 . 318 23 23 C C3' C 71.926 0.055 . 319 23 23 C C4' C 81.796 0.069 . 320 23 23 C C5 C 98.971 0.005 . 321 23 23 C C6 C 140.270 0.004 . 322 24 24 A H1' H 5.862 0.035 . 323 24 24 A H2 H 7.261 0.038 . 324 24 24 A H2' H 4.713 0.007 . 325 24 24 A H3' H 4.820 0.004 . 326 24 24 A H4' H 4.480 0.005 . 327 24 24 A H5" H 4.613 0.021 . 328 24 24 A H5' H 4.177 0.020 . 329 24 24 A H8 H 8.194 0.032 . 330 24 24 A C1' C 92.057 0.126 . 331 24 24 A C2 C 152.577 0.000 . 332 24 24 A C2' C 75.797 0.043 . 333 24 24 A C3' C 72.367 0.081 . 334 24 24 A C4' C 81.583 0.018 . 335 24 24 A C5' C 64.431 0.000 . 336 24 24 A C8 C 139.456 0.000 . 337 25 25 G H1' H 5.436 0.037 . 338 25 25 G H2' H 4.471 0.041 . 339 25 25 G H3' H 4.237 0.035 . 340 25 25 G H4' H 4.438 0.004 . 341 25 25 G H5" H 4.429 0.025 . 342 25 25 G H5' H 4.063 0.022 . 343 25 25 G H8 H 7.076 0.033 . 344 25 25 G C1' C 92.596 0.019 . 345 25 25 G C2' C 75.107 0.074 . 346 25 25 G C3' C 72.681 0.059 . 347 25 25 G C4' C 81.895 0.034 . 348 25 25 G C5' C 65.629 0.000 . 349 25 25 G C8 C 135.256 0.014 . 350 26 26 U H1' H 5.472 0.035 . 351 26 26 U H2' H 4.058 0.039 . 352 26 26 U H3' H 4.493 0.034 . 353 26 26 U H4' H 4.370 0.005 . 354 26 26 U H5 H 5.353 0.041 . 355 26 26 U H5" H 4.474 0.027 . 356 26 26 U H5' H 4.028 0.028 . 357 26 26 U H6 H 7.687 0.037 . 358 26 26 U C1' C 94.250 0.016 . 359 26 26 U C2' C 75.592 0.059 . 360 26 26 U C3' C 71.924 0.065 . 361 26 26 U C4' C 82.515 0.026 . 362 26 26 U C5 C 104.050 0.027 . 363 26 26 U C5' C 64.781 0.000 . 364 26 26 U C6 C 140.526 0.012 . 365 27 27 C H1' H 6.228 0.016 . 366 27 27 C H2' H 4.703 0.006 . 367 27 27 C H3' H 5.026 0.003 . 368 27 27 C H4' H 4.397 0.004 . 369 27 27 C H5 H 5.677 0.042 . 370 27 27 C H5" H 4.589 0.021 . 371 27 27 C H5' H 4.114 0.019 . 372 27 27 C H6 H 7.557 0.037 . 373 27 27 C C1' C 91.562 0.022 . 374 27 27 C C2' C 84.888 0.039 . 375 27 27 C C3' C 77.863 0.010 . 376 27 27 C C4' C 85.066 0.119 . 377 27 27 C C5 C 98.976 0.011 . 378 27 27 C C5' C 65.619 0.000 . 379 27 27 C C6 C 143.067 0.003 . stop_ save_