data_17106 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of a preQ1 riboswitch (Class I) aptamer bound to preQ1 ; _BMRB_accession_number 17106 _BMRB_flat_file_name bmr17106.str _Entry_type new _Submission_date 2010-08-06 _Accession_date 2010-08-06 _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 Kang Mijeong . . 2 Zhang Qi . . 3 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 319 "13C chemical shifts" 229 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-25 update author 'update chemical shifts' 2010-08-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insights into Riboswitch Control of the Biosynthesis of Queuosine, a Modified Nucleotide Found in the Anticodon of tRNA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19285444 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kang Mijeong . . 2 Zhang Qi . . 3 Peterson Robert D. . 4 Feigon Juli . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 33 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 784 _Page_last 790 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '36-MER, 7-DEAZA-7-AMINOMETHYL-GUANINE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (36-MER)' $RNA_(36-MER) 7-DEAZA-7-AMINOMETHYL-GUANINE $PRF 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_(36-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(36-MER) _Molecular_mass 11527.992 _Mol_thiol_state 'not present' loop_ _Biological_function 'gene control at transcriptional level' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GGAGAGGUUCUAGUUAUACC CUCUAUAAAAAACUAA ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 G 5 A 6 G 7 G 8 U 9 U 10 C 11 U 12 A 13 G 14 U 15 U 16 A 17 U 18 A 19 C 20 C 21 C 22 U 23 C 24 U 25 A 26 U 27 A 28 A 29 A 30 A 31 A 32 A 33 C 34 U 35 A 36 A stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PRF _Saveframe_category ligand _Mol_type non-polymer _Name_common "PRF (7-DEAZA-7-AMINOMETHYL-GUANINE)" _BMRB_code . _PDB_code PRF _Molecular_mass 179.179 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:51:40 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? C10 C10 C . 0 . ? N11 N11 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? N2 N2 N . 0 . ? H91 H91 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H81 H81 H . 0 . ? HN91 HN91 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 N1 C2 ? ? SING N1 C6 ? ? SING N1 H91 ? ? DOUB C2 N3 ? ? SING C2 N2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 N9 ? ? SING C5 C6 ? ? SING C5 C7 ? ? DOUB C6 O6 ? ? SING C7 C10 ? ? DOUB C7 C8 ? ? SING C10 N11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING N11 H111 ? ? SING N11 H112 ? ? SING C8 N9 ? ? SING C8 H81 ? ? SING N9 HN91 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? stop_ _Mol_thiol_state 'not present' _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_(36-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_(36-MER) 'enzymatic semisynthesis' . . . . . $PRF '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 _Isotopic_labeling $RNA_(36-MER) 1 mM '[U-13C; U-15N]-Cyt' D2O 100 % 'natural abundance' KCl 50 mM '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_(36-MER) 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' KCl 50 mM '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_(36-MER) 0.7 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' KCl 50 mM '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_(36-MER) 1 mM '[U-13C; U-15N]-Ade' D2O 100 % 'natural abundance' KCl 50 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(36-MER) 1 mM '[U-13C; U-15N]-Gua' D2O 100 % 'natural abundance' KCl 50 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(36-MER) 1 mM '[U-13C; U-15N]-Ura' D2O 100 % 'natural abundance' KCl 50 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(36-MER) 1 mM U-H5,3',4',5',5''-2H D2O 100 % 'natural abundance' KCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address Varian . . 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' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 temperature 300 . K pH 6.3 . pH pressure 1 . atm 'ionic strength' 50 . mM 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 water H 1 protons ppm 0.00 internal direct . . . 1.000000000 water C 13 protons ppm 0.00 . indirect . . . 0.251449530 water N 15 protons ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RNA (36-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 6.09 . 1 2 1 1 G H1' H 5.43 . 1 3 1 1 G H2' H 4.5 . 1 4 1 1 G H3' H 4.71 . 1 5 1 1 G H4' H 4.31 . 1 6 1 1 G H5' H 4.11 . 2 7 1 1 G H8 H 7.85 . 1 8 1 1 G C1' C 88.93 . 1 9 1 1 G C2' C 76.02 . 1 10 1 1 G C3' C 77.88 . 1 11 1 1 G C4' C 85.07 . 1 12 1 1 G C5' C 68.04 . 1 13 1 1 G C8 C 137.5 . 1 14 1 1 G N1 N 72.84 . 1 15 2 2 G H1 H 6.25 . 1 16 2 2 G H1' H 5.69 . 1 17 2 2 G H2' H 4.75 . 1 18 2 2 G H3' H 4.72 . 1 19 2 2 G H4' H 4.56 . 1 20 2 2 G H5' H 4.2 . 2 21 2 2 G H5'' H 4.13 . 1 22 2 2 G H8 H 7.84 . 1 23 2 2 G C1' C 89.51 . 1 24 2 2 G C2' C 74.84 . 1 25 2 2 G C3' C 77.11 . 1 26 2 2 G C4' C 84.63 . 1 27 2 2 G C5' C 67.98 . 1 28 2 2 G C8 C 137.1 . 1 29 2 2 G N1 N 73.12 . 1 30 3 3 A H1' H 5.94 . 1 31 3 3 A H2 H 7.61 . 1 32 3 3 A H2' H 4.98 . 1 33 3 3 A H3' H 4.76 . 1 34 3 3 A H4' H 4.6 . 1 35 3 3 A H5' H 4.4 . 1 36 3 3 A H5'' H 4.27 . 1 37 3 3 A H8 H 8.32 . 1 38 3 3 A H61 H 7.42 . 2 39 3 3 A C1' C 90.5 . 1 40 3 3 A C2 C 150.9 . 1 41 3 3 A C2' C 75.06 . 1 42 3 3 A C3' C 75.21 . 1 43 3 3 A C4' C 83.52 . 1 44 3 3 A C5' C 67.05 . 1 45 3 3 A C8 C 139 . 1 46 3 3 A N1 N 221.8 . 1 47 3 3 A N3 N 216.3 . 1 48 3 3 A N6 N 81.5 . 1 49 3 3 A N7 N 230.5 . 1 50 4 4 G H1 H 12.48 . 1 51 4 4 G H1' H 5.82 . 1 52 4 4 G H2' H 4.87 . 1 53 4 4 G H3' H 4.58 . 1 54 4 4 G H4' H 4.6 . 1 55 4 4 G H5' H 4.47 . 1 56 4 4 G H5'' H 4.35 . 1 57 4 4 G H8 H 7.36 . 1 58 4 4 G H21 H 7.69 . 1 59 4 4 G H22 H 5.64 . 1 60 4 4 G C1' C 94.51 . 1 61 4 4 G C2' C 75 . 1 62 4 4 G C3' C 73.18 . 1 63 4 4 G C4' C 82.96 . 1 64 4 4 G C5' C 67.33 . 1 65 4 4 G C8 C 133.7 . 1 66 4 4 G N1 N 146.6 . 1 67 4 4 G N2 N 75.53 . 1 68 5 5 A H1' H 5.86 . 1 69 5 5 A H2 H 7.43 . 1 70 5 5 A H2' H 4.98 . 1 71 5 5 A H3' H 4.93 . 1 72 5 5 A H4' H 4.65 . 1 73 5 5 A H5' H 4.89 . 1 74 5 5 A H5'' H 4.31 . 1 75 5 5 A H8 H 8 . 1 76 5 5 A H61 H 6.75 . 2 77 5 5 A C1' C 94.04 . 1 78 5 5 A C2 C 151.4 . 1 79 5 5 A C2' C 75.79 . 1 80 5 5 A C3' C 72.01 . 1 81 5 5 A C4' C 81.99 . 1 82 5 5 A C5' C 64.57 . 1 83 5 5 A C8 C 136.8 . 1 84 5 5 A N1 N 221.8 . 1 85 5 5 A N3 N 216.3 . 1 86 5 5 A N6 N 82.21 . 1 87 5 5 A N7 N 230 . 1 88 6 6 G H1 H 12.75 . 1 89 6 6 G H1' H 4.76 . 1 90 6 6 G H2' H 4.45 . 1 91 6 6 G H3' H 4.2 . 1 92 6 6 G H4' H 4.56 . 1 93 6 6 G H5' H 4.41 . 1 94 6 6 G H5'' H 4.16 . 1 95 6 6 G H8 H 6.92 . 1 96 6 6 G H21 H 8.13 . 1 97 6 6 G H22 H 6.14 . 1 98 6 6 G C1' C 92.75 . 1 99 6 6 G C2' C 74.49 . 1 100 6 6 G C3' C 73.51 . 1 101 6 6 G C4' C 81.77 . 1 102 6 6 G C5' C 67.47 . 1 103 6 6 G C8 C 133.0 . 1 104 6 6 G N1 N 147.3 . 1 105 6 6 G N2 N 74.74 . 1 106 7 7 G H1 H 12.5 . 1 107 7 7 G H1' H 5.84 . 1 108 7 7 G H2' H 4.05 . 1 109 7 7 G H3' H 4.79 . 1 110 7 7 G H4' H 4.5 . 1 111 7 7 G H5' H 4.57 . 1 112 7 7 G H5'' H 4.25 . 1 113 7 7 G H8 H 7.39 . 1 114 7 7 G H21 H 8.76 . 1 115 7 7 G H22 H 7.45 . 1 116 7 7 G C1' C 91.07 . 1 117 7 7 G C2' C 77.29 . 1 118 7 7 G C3' C 73.54 . 1 119 7 7 G C4' C 82.39 . 1 120 7 7 G C5' C 64.83 . 1 121 7 7 G C8 C 134.6 . 1 122 7 7 G N1 N 148.2 . 1 123 7 7 G N2 N 81.06 . 1 124 8 8 U H1' H 5.32 . 1 125 8 8 U H2' H 3.97 . 1 126 8 8 U H3 H 13.11 . 1 127 8 8 U H3' H 4.43 . 1 128 8 8 U H4' H 4.41 . 1 129 8 8 U H5 H 5.34 . 1 130 8 8 U H5' H 4.54 . 1 131 8 8 U H5'' H 4.18 . 1 132 8 8 U H6 H 7.92 . 1 133 8 8 U C1' C 92.9 . 1 134 8 8 U C2' C 75.86 . 1 135 8 8 U C3' C 72.24 . 1 136 8 8 U C4' C 81.74 . 1 137 8 8 U C5 C 103.8 . 1 138 8 8 U C5' C 64.66 . 1 139 8 8 U C6 C 138.9 . 1 140 8 8 U N3 N 161.3 . 1 141 9 9 U H1' H 6.09 . 1 142 9 9 U H2' H 4.33 . 1 143 9 9 U H3' H 4.39 . 1 144 9 9 U H4' H 4.35 . 1 145 9 9 U H5 H 5.59 . 1 146 9 9 U H5' H 4.56 . 1 147 9 9 U H5'' H 4.14 . 1 148 9 9 U H6 H 7.91 . 1 149 9 9 U C1' C 92.9 . 1 150 9 9 U C2' C 75.86 . 1 151 9 9 U C3' C 72.24 . 1 152 9 9 U C4' C 81.74 . 1 153 9 9 U C5 C 102.7 . 1 154 9 9 U C5' C 64.53 . 1 155 9 9 U C6 C 141.3 . 1 156 10 10 C H1' H 6.1 . 1 157 10 10 C H2' H 4.17 . 1 158 10 10 C H3' H 4.78 . 1 159 10 10 C H4' H 4.84 . 1 160 10 10 C H5 H 5.96 . 1 161 10 10 C H6 H 8.28 . 1 162 10 10 C C5 C 98.16 . 1 163 10 10 C C6 C 142.2 . 1 164 11 11 U H1' H 5.49 . 1 165 11 11 U H2' H 4.88 . 1 166 11 11 U H3' H 4.83 . 1 167 11 11 U H4' H 4.49 . 1 168 11 11 U H5 H 5.79 . 1 169 11 11 U H5' H 4.56 . 1 170 11 11 U H5'' H 4.22 . 1 171 11 11 U H6 H 8.29 . 1 172 11 11 U C1' C 94.91 . 1 173 11 11 U C2' C 75.06 . 1 174 11 11 U C3' C 72.16 . 1 175 11 11 U C4' C 83.52 . 1 176 11 11 U C5 C 103 . 1 177 11 11 U C5' C 63.08 . 1 178 11 11 U C6 C 142 . 1 179 12 12 A H1' H 5.88 . 1 180 12 12 A H2 H 6.69 . 1 181 12 12 A H2' H 4.6 . 1 182 12 12 A H3' H 4.68 . 1 183 12 12 A H4' H 4.54 . 1 184 12 12 A H5' H 4.55 . 1 185 12 12 A H5'' H 4.19 . 1 186 12 12 A H8 H 7.95 . 1 187 12 12 A C1' C 93.11 . 1 188 12 12 A C2 C 150.7 . 1 189 12 12 A C2' C 75.61 . 1 190 12 12 A C3' C 72.64 . 1 191 12 12 A C4' C 81.84 . 1 192 12 12 A C5' C 65.04 . 1 193 12 12 A C8 C 137.2 . 1 194 12 12 A N1 N 218.7 . 1 195 12 12 A N3 N 211.3 . 1 196 12 12 A N6 N 85.86 . 1 197 12 12 A N7 N 233.1 . 1 198 13 13 G H1 H 13.28 . 1 199 13 13 G H1' H 5.82 . 1 200 13 13 G H2' H 4.67 . 1 201 13 13 G H3' H 4.69 . 1 202 13 13 G H4' H 4.54 . 1 203 13 13 G H5' H 4.69 . 1 204 13 13 G H5'' H 4.25 . 1 205 13 13 G H8 H 7.48 . 1 206 13 13 G H21 H 8.12 . 1 207 13 13 G H22 H 7.71 . 1 208 13 13 G C1' C 90.89 . 1 209 13 13 G C2' C 76.57 . 1 210 13 13 G C3' C 73.2 . 1 211 13 13 G C4' C 82.01 . 1 212 13 13 G C5' C 64.72 . 1 213 13 13 G C8 C 133 . 1 214 13 13 G N1 N 148.8 . 1 215 13 13 G N2 N 78.35 . 1 216 14 14 U H1' H 6.04 . 1 217 14 14 U H2' H 4.56 . 1 218 14 14 U H3' H 4.7 . 1 219 14 14 U H4' H 4.54 . 1 220 14 14 U H5 H 6.01 . 1 221 14 14 U H5' H 4.3 . 1 222 14 14 U H5'' H 4.19 . 1 223 14 14 U H6 H 7.85 . 1 224 14 14 U C1' C 90.81 . 1 225 14 14 U C2' C 75.22 . 1 226 14 14 U C3' C 77.3 . 1 227 14 14 U C4' C 85.29 . 1 228 14 14 U C5 C 106.4 . 1 229 14 14 U C5' C 68.8 . 1 230 14 14 U C6 C 141.8 . 1 231 15 15 U H1' H 6.03 . 1 232 15 15 U H2' H 4.6 . 1 233 15 15 U H3' H 4.84 . 1 234 15 15 U H4' H 4.56 . 1 235 15 15 U H5 H 5.94 . 1 236 15 15 U H5' H 4.34 . 1 237 15 15 U H5'' H 4.26 . 1 238 15 15 U H6 H 7.93 . 1 239 15 15 U C1' C 92.28 . 1 240 15 15 U C2' C 75.34 . 1 241 15 15 U C3' C 76.86 . 1 242 15 15 U C4' C 85.66 . 1 243 15 15 U C5 C 105.4 . 1 244 15 15 U C5' C 67.82 . 1 245 15 15 U C6 C 142.8 . 1 246 16 16 A H1' H 6 . 1 247 16 16 A H2 H 7.58 . 1 248 16 16 A H2' H 4.97 . 1 249 16 16 A H3' H 4.89 . 1 250 16 16 A H4' H 4.59 . 1 251 16 16 A H5' H 4.3 . 1 252 16 16 A H5'' H 4.15 . 1 253 16 16 A H8 H 8.54 . 1 254 16 16 A H61 H 7.1 . 2 255 16 16 A C1' C 88.55 . 1 256 16 16 A C2 C 151.4 . 1 257 16 16 A C2' C 76.5 . 1 258 16 16 A C3' C 78.99 . 1 259 16 16 A C4' C 87.27 . 1 260 16 16 A C5' C 68.34 . 1 261 16 16 A C8 C 140 . 1 262 16 16 A N1 N 223 . 1 263 16 16 A N3 N 213.6 . 1 264 16 16 A N6 N 79.64 . 1 265 16 16 A N7 N 235.4 . 1 266 17 17 U H1' H 5.95 . 1 267 17 17 U H2' H 4.55 . 1 268 17 17 U H3' H 4.72 . 1 269 17 17 U H4' H 4.61 . 1 270 17 17 U H5 H 5.95 . 1 271 17 17 U H5' H 4.44 . 1 272 17 17 U H5'' H 4.24 . 1 273 17 17 U H6 H 7.88 . 1 274 17 17 U C1' C 92.83 . 1 275 17 17 U C2' C 75.79 . 1 276 17 17 U C3' C 76.64 . 1 277 17 17 U C4' C 84.54 . 1 278 17 17 U C5 C 105.4 . 1 279 17 17 U C5' C 68.35 . 1 280 17 17 U C6 C 142.2 . 1 281 18 18 A H1' H 6.11 . 1 282 18 18 A H2 H 8.12 . 1 283 18 18 A H2' H 4.98 . 1 284 18 18 A H3' H 4.41 . 1 285 18 18 A H4' H 4.66 . 1 286 18 18 A H5' H 4.51 . 1 287 18 18 A H5'' H 4.3 . 1 288 18 18 A H8 H 8.11 . 1 289 18 18 A H61 H 9.37 . 2 290 18 18 A C1' C 93.76 . 1 291 18 18 A C2 C 152.4 . 1 292 18 18 A C2' C 75.35 . 1 293 18 18 A C3' C 73.73 . 1 294 18 18 A C4' C 83.23 . 1 295 18 18 A C5' C 66.87 . 1 296 18 18 A C8 C 137.9 . 1 297 18 18 A N1 N 228.9 . 1 298 18 18 A N3 N 212.9 . 1 299 18 18 A N6 N 87.3 . 1 300 18 18 A N7 N 226.3 . 1 301 19 19 C H1' H 5.4 . 1 302 19 19 C H2' H 4.35 . 1 303 19 19 C H3' H 4.35 . 1 304 19 19 C H4' H 4.54 . 1 305 19 19 C H5 H 5.37 . 1 306 19 19 C H5' H 4.08 . 1 307 19 19 C H5'' H 4.48 . 1 308 19 19 C H6 H 7.11 . 1 309 19 19 C H41 H 8.72 . 1 310 19 19 C H42 H 6.91 . 1 311 19 19 C C1' C 93.88 . 1 312 19 19 C C2' C 75.61 . 1 313 19 19 C C3' C 72.14 . 1 314 19 19 C C4' C 81.85 . 1 315 19 19 C C5 C 97.06 . 1 316 19 19 C C5' C 64.55 . 1 317 19 19 C C6 C 137.6 . 1 318 19 19 C N4 N 95.89 . 1 319 20 20 C H1' H 6.11 . 1 320 20 20 C H2' H 5.01 . 1 321 20 20 C H3' H 4.61 . 1 322 20 20 C H4' H 4.74 . 1 323 20 20 C H5 H 5.43 . 1 324 20 20 C H5' H 4.8 . 1 325 20 20 C H5'' H 4.22 . 1 326 20 20 C H6 H 7.8 . 1 327 20 20 C H41 H 8.03 . 1 328 20 20 C H42 H 6.5 . 1 329 20 20 C C1' C 94.68 . 1 330 20 20 C C2' C 74.2 . 1 331 20 20 C C3' C 71.75 . 1 332 20 20 C C4' C 82.54 . 1 333 20 20 C C5 C 97.16 . 1 334 20 20 C C5' C 63.83 . 1 335 20 20 C C6 C 139.5 . 1 336 20 20 C N3 N 199.2 . 1 337 20 20 C N4 N 94.8 . 1 338 21 21 C H1' H 5.67 . 1 339 21 21 C H2' H 4.78 . 1 340 21 21 C H3' H 4.46 . 1 341 21 21 C H4' H 4.18 . 1 342 21 21 C H5 H 5.48 . 1 343 21 21 C H5' H 4.75 . 1 344 21 21 C H5'' H 4.06 . 1 345 21 21 C H6 H 8.06 . 1 346 21 21 C H41 H 8.5 . 1 347 21 21 C H42 H 6.9 . 1 348 21 21 C C1' C 94.35 . 1 349 21 21 C C2' C 73.73 . 1 350 21 21 C C3' C 71.38 . 1 351 21 21 C C4' C 81.78 . 1 352 21 21 C C5 C 97.01 . 1 353 21 21 C C5' C 63.58 . 1 354 21 21 C C6 C 140 . 1 355 21 21 C N3 N 197.1 . 1 356 21 21 C N4 N 96.81 . 1 357 22 22 U H1' H 4.86 . 1 358 22 22 U H2' H 4.42 . 1 359 22 22 U H3 H 14.07 . 1 360 22 22 U H3' H 4.28 . 1 361 22 22 U H4' H 3.15 . 1 362 22 22 U H5 H 5.37 . 1 363 22 22 U H5' H 4.35 . 1 364 22 22 U H5'' H 3.77 . 1 365 22 22 U H6 H 7.63 . 1 366 22 22 U C1' C 95.97 . 1 367 22 22 U C2' C 73.95 . 1 368 22 22 U C3' C 71.99 . 1 369 22 22 U C4' C 81.53 . 1 370 22 22 U C5 C 103.7 . 1 371 22 22 U C5' C 63.05 . 1 372 22 22 U C6 C 139.4 . 1 373 22 22 U N3 N 163.2 . 1 374 23 23 C H1' H 5.83 . 1 375 23 23 C H2' H 4.37 . 1 376 23 23 C H3' H 4.49 . 1 377 23 23 C H4' H 4.42 . 1 378 23 23 C H5 H 5.72 . 1 379 23 23 C H5' H 4.51 . 1 380 23 23 C H5'' H 4.02 . 1 381 23 23 C H6 H 8.23 . 1 382 23 23 C H41 H 8.15 . 1 383 23 23 C H42 H 7.25 . 1 384 23 23 C C1' C 93.34 . 1 385 23 23 C C2' C 75.51 . 1 386 23 23 C C3' C 73.42 . 1 387 23 23 C C4' C 81.71 . 1 388 23 23 C C5 C 97.19 . 1 389 23 23 C C5' C 63.35 . 1 390 23 23 C C6 C 140.9 . 1 391 23 23 C N3 N 198 . 1 392 23 23 C N4 N 97.52 . 1 393 24 24 U H1' H 6.56 . 1 394 24 24 U H2' H 4.41 . 1 395 24 24 U H3 H 13.47 . 1 396 24 24 U H3' H 4.74 . 1 397 24 24 U H4' H 4.82 . 1 398 24 24 U H5 H 5.33 . 1 399 24 24 U H5' H 4.62 . 1 400 24 24 U H5'' H 4.02 . 1 401 24 24 U H6 H 8.08 . 1 402 24 24 U C1' C 89.48 . 1 403 24 24 U C2' C 77.34 . 1 404 24 24 U C4' C 80.45 . 1 405 24 24 U C5 C 104.6 . 1 406 24 24 U C5' C 68.08 . 1 407 24 24 U C6 C 141.9 . 1 408 24 24 U N3 N 161.2 . 1 409 25 25 A H1' H 5.79 . 1 410 25 25 A H2 H 8.35 . 1 411 25 25 A H2' H 4.85 . 1 412 25 25 A H3' H 4.77 . 1 413 25 25 A H4' H 4.77 . 1 414 25 25 A H5' H 3.93 . 1 415 25 25 A H5'' H 3.63 . 1 416 25 25 A H8 H 8.66 . 1 417 25 25 A H61 H 7.47 . 2 418 25 25 A C1' C 88.41 . 1 419 25 25 A C2 C 152.3 . 1 420 25 25 A C2' C 78.13 . 1 421 25 25 A C3' C 80.24 . 1 422 25 25 A C4' C 83.67 . 1 423 25 25 A C5' C 68.83 . 1 424 25 25 A C8 C 141.1 . 1 425 25 25 A N1 N 226.4 . 1 426 25 25 A N3 N 217.7 . 1 427 25 25 A N6 N 80.25 . 1 428 25 25 A N7 N 237.1 . 1 429 26 26 U H1' H 5.08 . 1 430 26 26 U H2' H 2.8 . 1 431 26 26 U H4' H 3.96 . 1 432 26 26 U H5 H 5.21 . 1 433 26 26 U H5' H 4.07 . 1 434 26 26 U H5'' H 3.84 . 1 435 26 26 U H6 H 6.69 . 1 436 26 26 U C2' C 73.39 . 1 437 26 26 U C4' C 81.67 . 1 438 26 26 U C5 C 107.4 . 1 439 26 26 U C5' C 69.84 . 1 440 26 26 U C6 C 140.7 . 1 441 27 27 A H1' H 5.47 . 1 442 27 27 A H2 H 7.11 . 1 443 27 27 A H2' H 5 . 1 444 27 27 A H3' H 4.86 . 1 445 27 27 A H4' H 4.74 . 1 446 27 27 A H5' H 4.22 . 1 447 27 27 A H5'' H 4.11 . 1 448 27 27 A H8 H 8.6 . 1 449 27 27 A H61 H 7.58 . 2 450 27 27 A C1' C 87.01 . 1 451 27 27 A C2 C 151.5 . 1 452 27 27 A C2' C 74.44 . 1 453 27 27 A C3' C 77.91 . 1 454 27 27 A C4' C 85.73 . 1 455 27 27 A C5' C 67.54 . 1 456 27 27 A C8 C 139.5 . 1 457 27 27 A N1 N 223.1 . 1 458 27 27 A N3 N 211.7 . 1 459 27 27 A N6 N 86.02 . 1 460 27 27 A N7 N 229.5 . 1 461 28 28 A H1' H 6.34 . 1 462 28 28 A H2 H 7.73 . 1 463 28 28 A H2' H 4.65 . 1 464 28 28 A H3' H 4.87 . 1 465 28 28 A H4' H 4.67 . 1 466 28 28 A H5' H 4.44 . 1 467 28 28 A H5'' H 4.34 . 1 468 28 28 A H8 H 8.55 . 1 469 28 28 A H61 H 6.6 . 2 470 28 28 A C1' C 88.77 . 1 471 28 28 A C2 C 152.3 . 1 472 28 28 A C2' C 76.09 . 1 473 28 28 A C3' C 76.58 . 1 474 28 28 A C4' C 85.59 . 1 475 28 28 A C5' C 69.05 . 1 476 28 28 A C8 C 139.2 . 1 477 28 28 A N6 N 80.54 . 1 478 29 29 A H1' H 5.81 . 1 479 29 29 A H2 H 7.49 . 1 480 29 29 A H2' H 4.82 . 1 481 29 29 A H3' H 4.46 . 1 482 29 29 A H4' H 4.57 . 1 483 29 29 A H5' H 4.55 . 1 484 29 29 A H5'' H 4.31 . 1 485 29 29 A H8 H 7.71 . 1 486 29 29 A H61 H 8.41 . 2 487 29 29 A C1' C 94.57 . 1 488 29 29 A C2 C 150.1 . 1 489 29 29 A C2' C 74.86 . 1 490 29 29 A C3' C 74.14 . 1 491 29 29 A C4' C 84.09 . 1 492 29 29 A C5' C 68.82 . 1 493 29 29 A C8 C 138.2 . 1 494 29 29 A N1 N 220.5 . 1 495 29 29 A N3 N 217.8 . 1 496 29 29 A N6 N 79.7 . 1 497 30 30 A H1' H 5.57 . 1 498 30 30 A H2 H 7.73 . 1 499 30 30 A H2' H 3.9 . 1 500 30 30 A H3' H 4.82 . 1 501 30 30 A H4' H 4.36 . 1 502 30 30 A H5' H 4.54 . 1 503 30 30 A H5'' H 4.13 . 1 504 30 30 A H8 H 7.7 . 1 505 30 30 A H61 H 8.53 . 1 506 30 30 A H62 H 6.54 . 1 507 30 30 A C1' C 92.58 . 1 508 30 30 A C2 C 153.7 . 1 509 30 30 A C2' C 76.87 . 1 510 30 30 A C3' C 73.18 . 1 511 30 30 A C4' C 82.41 . 1 512 30 30 A C5' C 64.61 . 1 513 30 30 A C8 C 137 . 1 514 30 30 A N1 N 228.1 . 1 515 30 30 A N3 N 216.4 . 1 516 30 30 A N6 N 83.53 . 1 517 30 30 A N7 N 229.8 . 1 518 31 31 A H1' H 6.1 . 1 519 31 31 A H2 H 8.09 . 1 520 31 31 A H2' H 5.03 . 1 521 31 31 A H3' H 4.72 . 1 522 31 31 A H4' H 4.56 . 1 523 31 31 A H61 H 7.8 . 1 524 31 31 A H62 H 7.45 . 1 525 31 31 A C1' C 91.8 . 1 526 31 31 A C3' C 75.9 . 1 527 31 31 A C4' C 84.4 . 1 528 31 31 A N3 N 221.4 . 1 529 31 31 A N6 N 87.6 . 1 530 32 32 A H1' H 5.89 . 1 531 32 32 A H2 H 8.09 . 1 532 32 32 A H2' H 4.82 . 1 533 32 32 A H61 H 10.06 . 1 534 32 32 A H62 H 8.07 . 1 535 32 32 A C1' C 90.56 . 1 536 32 32 A C2 C 152.5 . 1 537 32 32 A N1 N 229.4 . 1 538 32 32 A N3 N 208.3 . 1 539 32 32 A N6 N 97.01 . 1 540 33 33 C H1' H 5.33 . 1 541 33 33 C H2' H 4.31 . 1 542 33 33 C H3' H 4.4 . 1 543 33 33 C H4' H 4.45 . 1 544 33 33 C H5 H 5.15 . 1 545 33 33 C H5' H 4.59 . 1 546 33 33 C H5'' H 4.09 . 1 547 33 33 C H6 H 7.13 . 1 548 33 33 C H41 H 8.26 . 1 549 33 33 C H42 H 7.11 . 1 550 33 33 C C1' C 94.33 . 1 551 33 33 C C2' C 75.36 . 1 552 33 33 C C3' C 72.72 . 1 553 33 33 C C4' C 81.7 . 1 554 33 33 C C5 C 97.58 . 1 555 33 33 C C5' C 97.47 . 1 556 33 33 C C6 C 137.2 . 1 557 33 33 C N3 N 199.9 . 1 558 33 33 C N4 N 104.5 . 1 559 34 34 U H1' H 5.8 . 1 560 34 34 U H2' H 4.77 . 1 561 34 34 U H3 H 14.29 . 1 562 34 34 U H3' H 4.73 . 1 563 34 34 U H4' H 4.67 . 1 564 34 34 U H5 H 5.43 . 1 565 34 34 U H5' H 4.23 . 2 566 34 34 U H6 H 8.29 . 1 567 34 34 U C1' C 93.9 . 1 568 34 34 U C2' C 74.36 . 1 569 34 34 U C3' C 71.7 . 1 570 34 34 U C4' C 82.28 . 1 571 34 34 U C5 C 102.8 . 1 572 34 34 U C5' C 64.53 . 1 573 34 34 U C6 C 140.2 . 1 574 35 35 A H1' H 5.81 . 1 575 35 35 A H2 H 6.77 . 1 576 35 35 A H2' H 4.28 . 1 577 35 35 A H3' H 4.62 . 1 578 35 35 A H4' H 3.86 . 1 579 35 35 A H5' H 4.44 . 1 580 35 35 A H5'' H 4 . 1 581 35 35 A H8 H 8.02 . 1 582 35 35 A C1' C 92.72 . 1 583 35 35 A C2 C 149.8 . 1 584 35 35 A C2' C 75.82 . 1 585 35 35 A C3' C 72.63 . 1 586 35 35 A C4' C 81.68 . 1 587 35 35 A C5' C 64.4 . 1 588 35 35 A C8 C 137.4 . 1 589 35 35 A N1 N 222 . 1 590 35 35 A N3 N 212.2 . 1 591 36 36 A H1' H 5.78 . 1 592 36 36 A H2 H 7.72 . 1 593 36 36 A H2' H 3.97 . 1 594 36 36 A H3' H 4.21 . 1 595 36 36 A H4' H 4.16 . 1 596 36 36 A H5' H 4.3 . 1 597 36 36 A H5'' H 3.96 . 1 598 36 36 A H8 H 7.74 . 1 599 36 36 A C1' C 90.93 . 1 600 36 36 A C2 C 152.7 . 1 601 36 36 A C2' C 77.81 . 1 602 36 36 A C3' C 70.73 . 1 603 36 36 A C4' C 84.21 . 1 604 36 36 A C5' C 65.78 . 1 605 36 36 A C8 C 138.3 . 1 606 36 36 A N1 N 226.3 . 1 607 36 36 A N3 N 215.5 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 7-DEAZA-7-AMINOMETHYL-GUANINE _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 37 1 PRF H1 H 13.02 . 1 2 37 1 PRF H8 H 5.84 . 1 3 37 1 PRF H9 H 11.03 . 1 4 37 1 PRF H21 H 8.25 . 1 5 37 1 PRF H22 H 7.85 . 1 6 37 1 PRF H101 H 3.34 . 1 7 37 1 PRF H102 H 3.45 . 1 8 37 1 PRF H111 H 7.7 . 2 stop_ save_