data_30224 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure Effects of the Four-Adenine Loop of the Coliphage GA Replicase RNA Operator ; _BMRB_accession_number 30224 _BMRB_flat_file_name bmr30224.str _Entry_type original _Submission_date 2017-01-03 _Accession_date 2017-01-03 _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 Chang A. T. . 2 Tran M. . . 3 DeJong E. . . 4 Nikonowicz E. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "13C chemical shifts" 158 "15N chemical shifts" 49 "31P chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-30 update BMRB 'update entry citation' 2017-05-25 original author 'original release' stop_ _Original_release_date 2017-02-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Dynamics of the Tetra-A Loop and (A-A)-U Sequence Motif within the Coliphage GA Replicase RNA Operator ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28488852 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chang A. T. . 2 Tran M. . . 3 Nikonowicz E. P. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 21 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2690 _Page_last 2700 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phage GA operator RNA hairpin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'phage GA operator RNA hairpin' _Molecular_mass 7394.496 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; GGACAUAAGGAAAACCUAUG UCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 G 3 3 A 4 4 C 5 5 A 6 6 U 7 7 A 8 8 A 9 9 G 10 10 G 11 11 A 12 12 A 13 13 A 14 14 A 15 15 C 16 16 C 17 17 U 18 18 A 19 19 U 20 20 G 21 21 U 22 22 C 23 23 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Enterobacteria phage GA' 12018 Viruses . Levivirus 'Escherichia virus BZ13' 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] phage GA operator RNA hairpin, 10 mM potassium phosphate, 10 mM potassium chloride, 0.02 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.02 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' 'potassium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.5 mM phage GA operator RNA hairpin, 10 mM potassium phosphate, 10 mM potassium chloride, 0.02 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.02 mM 'natural abundance' $entity_1 1.5 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-13C; U-15N] phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 0.02 mM EDTA, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.02 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' 'potassium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.3 mM [U-13C; U-15N] phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 15 mg/mL Pf1 phage, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'Pf1 phage' 15 mg/mL 'natural abundance' $entity_1 0.3 mM '[U-13C; U-15N]' 'potassium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '1.2 mM 2H, 40%-85% phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 0.02 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.02 mM 'natural abundance' $entity_1 1.2 mM '2H, 40%-85%' 'potassium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '1.1 mM 13C, 4%-20% phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 0.02 mM na EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.02 mM 'natural abundance' $entity_1 1.1 mM '13C, 4%-20%' 'potassium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.43 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-31P_HetCor_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HetCor' _Sample_label $sample_5 save_ save_2D_1H-13C_CTEP_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CTEP' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_H(N)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H(N)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_H(CN)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H(CN)CO' _Sample_label $sample_1 save_ save_2D_1H-13C_C(C)H-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C C(C)H-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 285 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 TMP P 31 phosphorus ppm 0.000 external direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-15N HSQC' '2D 1H-31P HetCor' '2D 1H-13C CTEP' '3D 1H-15N NOESY' '2D 1H-13C H(N)CO' '2D 1H-13C H(CN)CO' '2D 1H-13C C(C)H-COSY' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 $sample_5 $sample_6 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 12.63 0.015 . 2 1 1 G H1' H 5.77 0.015 . 3 1 1 G H2' H 4.85 0.015 . 4 1 1 G H3' H 4.68 0.015 . 5 1 1 G H4' H 4.50 0.015 . 6 1 1 G H8 H 8.16 0.015 . 7 1 1 G C8 C 138.91 0.04 . 8 1 1 G N1 N 146.11 0.03 . 9 1 1 G N9 N 166.32 0.03 . 10 1 1 G P P -3.46 0.015 . 11 2 2 G H1 H 12.43 0.015 . 12 2 2 G H1' H 5.77 0.015 . 13 2 2 G H2' H 4.65 0.015 . 14 2 2 G H3' H 4.48 0.015 . 15 2 2 G H4' H 4.54 0.015 . 16 2 2 G H5' H 4.41 0.015 . 17 2 2 G H5'' H 4.24 0.015 . 18 2 2 G H8 H 7.59 0.015 . 19 2 2 G C1' C 92.79 0.015 . 20 2 2 G C2' C 75.35 0.015 . 21 2 2 G C3' C 73.08 0.015 . 22 2 2 G C4' C 82.56 0.015 . 23 2 2 G C5' C 66.72 0.015 . 24 2 2 G C8 C 136.78 0.04 . 25 2 2 G N1 N 146.40 0.015 . 26 2 2 G N7 N 234.69 0.03 . 27 2 2 G N9 N 169.67 0.03 . 28 2 2 G P P -3.99 0.015 . 29 3 3 A H1' H 6.06 0.015 . 30 3 3 A H2 H 7.77 0.015 . 31 3 3 A H2' H 4.52 0.015 . 32 3 3 A H3' H 4.62 0.015 . 33 3 3 A H4' H 4.46 0.015 . 34 3 3 A H5' H 4.55 0.015 . 35 3 3 A H5'' H 4.12 0.015 . 36 3 3 A H8 H 7.91 0.015 . 37 3 3 A H61 H 7.90 0.015 . 38 3 3 A H62 H 6.98 0.015 . 39 3 3 A C1' C 92.79 0.04 . 40 3 3 A C2 C 153.77 0.04 . 41 3 3 A C2' C 75.62 0.04 . 42 3 3 A C3' C 72.56 0.04 . 43 3 3 A C4' C 82.25 0.04 . 44 3 3 A C5' C 64.40 0.04 . 45 3 3 A C8 C 139.14 0.04 . 46 3 3 A N1 N 223.55 0.03 . 47 3 3 A N3 N 212.57 0.03 . 48 3 3 A N7 N 230.23 0.03 . 49 3 3 A N9 N 171.31 0.03 . 50 3 3 A P P -3.97 0.015 . 51 4 4 C H1' H 5.38 0.015 . 52 4 4 C H2' H 4.39 0.015 . 53 4 4 C H3' H 4.37 0.015 . 54 4 4 C H4' H 4.36 0.015 . 55 4 4 C H5 H 5.33 0.015 . 56 4 4 C H5' H 4.44 0.015 . 57 4 4 C H5'' H 4.02 0.015 . 58 4 4 C H6 H 7.40 0.015 . 59 4 4 C H41 H 8.21 0.015 . 60 4 4 C H42 H 7.11 0.015 . 61 4 4 C C1' C 93.55 0.04 . 62 4 4 C C2 C 158.41 0.04 . 63 4 4 C C2' C 75.47 0.04 . 64 4 4 C C3' C 72.47 0.04 . 65 4 4 C C4 C 168.18 0.04 . 66 4 4 C C4' C 82.08 0.04 . 67 4 4 C C5 C 97.63 0.04 . 68 4 4 C C5' C 64.68 0.04 . 69 4 4 C C6 C 140.14 0.04 . 70 4 4 C N1 N 148.12 0.03 . 71 4 4 C N4 N 95.35 0.03 . 72 4 4 C P P -3.96 0.015 . 73 5 5 A H1' H 6.00 0.015 . 74 5 5 A H2 H 7.31 0.015 . 75 5 5 A H2' H 4.46 0.015 . 76 5 5 A H3' H 4.54 0.015 . 77 5 5 A H4' H 4.54 0.015 . 78 5 5 A H5' H 4.48 0.015 . 79 5 5 A H5'' H 4.08 0.015 . 80 5 5 A H8 H 8.03 0.015 . 81 5 5 A H61 H 7.78 0.015 . 82 5 5 A H62 H 6.47 0.015 . 83 5 5 A C1' C 93.14 0.04 . 84 5 5 A C2 C 152.92 0.04 . 85 5 5 A C2' C 75.53 0.04 . 86 5 5 A C3' C 72.85 0.04 . 87 5 5 A C4' C 82.22 0.04 . 88 5 5 A C5' C 65.10 0.04 . 89 5 5 A C8 C 139.50 0.04 . 90 5 5 A N1 N 222.36 0.03 . 91 5 5 A N3 N 214.65 0.03 . 92 5 5 A N7 N 231.42 0.03 . 93 5 5 A N9 N 171.01 0.03 . 94 5 5 A P P -4.28 0.015 . 95 6 6 U H1' H 5.53 0.015 . 96 6 6 U H2' H 4.22 0.015 . 97 6 6 U H3 H 13.06 0.015 . 98 6 6 U H3' H 4.47 0.015 . 99 6 6 U H4' H 4.36 0.015 . 100 6 6 U H5 H 5.16 0.015 . 101 6 6 U H5' H 4.46 0.015 . 102 6 6 U H5'' H 4.04 0.015 . 103 6 6 U H6 H 7.60 0.015 . 104 6 6 U C1' C 92.79 0.04 . 105 6 6 U C2 C 152.16 0.04 . 106 6 6 U C2' C 75.50 0.04 . 107 6 6 U C3' C 72.76 0.04 . 108 6 6 U C4 C 168.71 0.04 . 109 6 6 U C4' C 82.45 0.04 . 110 6 6 U C5 C 103.18 0.04 . 111 6 6 U C5' C 64.76 0.04 . 112 6 6 U C6 C 141.22 0.04 . 113 6 6 U N1 N 142.95 0.03 . 114 6 6 U N3 N 160.81 0.03 . 115 6 6 U P P -3.83 0.015 . 116 7 7 A H1' H 6.04 0.015 . 117 7 7 A H2 H 7.80 0.015 . 118 7 7 A H2' H 4.46 0.015 . 119 7 7 A H3' H 4.67 0.015 . 120 7 7 A H4' H 4.44 0.015 . 121 7 7 A H5' H 4.37 0.015 . 122 7 7 A H5'' H 4.10 0.015 . 123 7 7 A H8 H 8.14 0.015 . 124 7 7 A C1' C 91.25 0.04 . 125 7 7 A C2' C 76.28 0.04 . 126 7 7 A C3' C 74.56 0.04 . 127 7 7 A C4' C 83.48 0.04 . 128 7 7 A C5' C 66.29 0.04 . 129 7 7 A C8 C 140.36 0.04 . 130 7 7 A N7 N 232.61 0.03 . 131 7 7 A N9 N 169.97 0.03 . 132 7 7 A P P -3.64 0.015 . 133 8 8 A H1' H 6.02 0.015 . 134 8 8 A H2' H 4.60 0.015 . 135 8 8 A H3' H 4.53 0.015 . 136 8 8 A H4' H 4.46 0.015 . 137 8 8 A H5' H 4.35 0.015 . 138 8 8 A H5'' H 4.12 0.015 . 139 8 8 A H8 H 7.98 0.015 . 140 8 8 A C1' C 92.01 0.04 . 141 8 8 A C2' C 75.62 0.04 . 142 8 8 A C3' C 75.33 0.04 . 143 8 8 A C4' C 83.25 0.04 . 144 8 8 A C5' C 66.32 0.04 . 145 8 8 A C8 C 140.86 0.04 . 146 8 8 A P P -3.71 0.015 . 147 9 9 G H1 H 12.22 0.015 . 148 9 9 G H1' H 5.62 0.015 . 149 9 9 G H2' H 4.48 0.015 . 150 9 9 G H3' H 4.34 0.015 . 151 9 9 G H4' H 4.37 0.015 . 152 9 9 G H5' H 4.30 0.015 . 153 9 9 G H5'' H 4.04 0.015 . 154 9 9 G H8 H 7.11 0.015 . 155 9 9 G C1' C 92.53 0.04 . 156 9 9 G C2' C 74.25 0.04 . 157 9 9 G C3' C 72.92 0.04 . 158 9 9 G C4' C 82.35 0.04 . 159 9 9 G C5' C 66.43 0.04 . 160 9 9 G C8 C 135.78 0.04 . 161 9 9 G N1 N 146.50 0.03 . 162 9 9 G P P -3.88 0.015 . 163 10 10 G H1' H 5.70 0.015 . 164 10 10 G H2' H 4.46 0.015 . 165 10 10 G H3' H 4.50 0.015 . 166 10 10 G H4' H 4.36 0.015 . 167 10 10 G H5' H 4.34 0.015 . 168 10 10 G H5'' H 4.03 0.015 . 169 10 10 G H8 H 7.30 0.015 . 170 10 10 G C1' C 92.36 0.04 . 171 10 10 G C2' C 75.79 0.04 . 172 10 10 G C3' C 73.23 0.04 . 173 10 10 G C4' C 82.91 0.04 . 174 10 10 G C5' C 65.79 0.04 . 175 10 10 G C8 C 136.28 0.04 . 176 10 10 G P P -3.47 0.015 . 177 11 11 A H1' H 5.78 0.015 . 178 11 11 A H2 H 7.90 0.015 . 179 11 11 A H2' H 4.44 0.015 . 180 11 11 A H3' H 4.49 0.015 . 181 11 11 A H4' H 4.34 0.015 . 182 11 11 A H5' H 4.25 0.015 . 183 11 11 A H5'' H 4.03 0.015 . 184 11 11 A H8 H 7.81 0.015 . 185 11 11 A C1' C 92.02 0.04 . 186 11 11 A C2 C 153.87 0.04 . 187 11 11 A C2' C 75.71 0.04 . 188 11 11 A C3' C 75.35 0.04 . 189 11 11 A C4' C 84.47 0.04 . 190 11 11 A C5' C 66.30 0.04 . 191 11 11 A P P -3.74 0.015 . 192 12 12 A H1' H 5.84 0.015 . 193 12 12 A H2 H 7.86 0.015 . 194 12 12 A H2' H 4.49 0.015 . 195 12 12 A H3' H 4.55 0.015 . 196 12 12 A H4' H 4.25 0.015 . 197 12 12 A H5' H 4.02 0.015 . 198 12 12 A H5'' H 4.08 0.015 . 199 12 12 A H8 H 8.22 0.015 . 200 12 12 A C1' C 89.68 0.04 . 201 12 12 A C2 C 154.77 0.04 . 202 12 12 A C2' C 76.78 0.04 . 203 12 12 A C3' C 75.41 0.04 . 204 12 12 A C4' C 85.41 0.04 . 205 12 12 A C5' C 67.46 0.04 . 206 12 12 A C8 C 141.59 0.04 . 207 12 12 A N7 N 232.31 0.03 . 208 12 12 A N9 N 168.63 0.03 . 209 12 12 A P P -3.79 0.015 . 210 13 13 A H1' H 5.80 0.015 . 211 13 13 A H2 H 7.97 0.015 . 212 13 13 A H2' H 4.56 0.015 . 213 13 13 A H3' H 4.63 0.015 . 214 13 13 A H4' H 4.39 0.015 . 215 13 13 A H5' H 4.08 0.015 . 216 13 13 A H5'' H 4.00 0.015 . 217 13 13 A H8 H 8.09 0.015 . 218 13 13 A C1' C 91.13 0.04 . 219 13 13 A C2 C 154.64 0.04 . 220 13 13 A C2' C 76.08 0.04 . 221 13 13 A C3' C 76.55 0.04 . 222 13 13 A C4' C 84.77 0.04 . 223 13 13 A C5' C 68.13 0.04 . 224 13 13 A C8 C 141.27 0.04 . 225 13 13 A N1 N 225.78 0.03 . 226 13 13 A N3 N 217.32 0.03 . 227 13 13 A N7 N 230.98 0.03 . 228 13 13 A N9 N 169.38 0.03 . 229 13 13 A P P -3.76 0.015 . 230 14 14 A H1' H 6.08 0.015 . 231 14 14 A H2 H 8.19 0.015 . 232 14 14 A H2' H 4.67 0.015 . 233 14 14 A H3' H 4.76 0.015 . 234 14 14 A H4' H 4.56 0.015 . 235 14 14 A H5' H 4.33 0.015 . 236 14 14 A H5'' H 4.23 0.015 . 237 14 14 A H8 H 8.35 0.015 . 238 14 14 A H61 H 8.40 0.015 . 239 14 14 A H62 H 7.14 0.015 . 240 14 14 A C1' C 90.64 0.04 . 241 14 14 A C2 C 155.18 0.04 . 242 14 14 A C2' C 76.25 0.04 . 243 14 14 A C3' C 76.34 0.04 . 244 14 14 A C4' C 84.53 0.04 . 245 14 14 A C5' C 67.84 0.04 . 246 14 14 A C8 C 141.59 0.04 . 247 14 14 A N1 N 226.08 0.03 . 248 14 14 A N3 N 217.61 0.03 . 249 14 14 A N7 N 233.20 0.03 . 250 14 14 A N9 N 170.27 0.03 . 251 14 14 A P P -3.21 0.015 . 252 15 15 C H1' H 5.64 0.015 . 253 15 15 C H2' H 4.28 0.015 . 254 15 15 C H3' H 4.13 0.015 . 255 15 15 C H4' H 4.25 0.015 . 256 15 15 C H5 H 6.00 0.015 . 257 15 15 C H5' H 4.28 0.015 . 258 15 15 C H5'' H 4.20 0.015 . 259 15 15 C H6 H 7.79 0.015 . 260 15 15 C H41 H 8.40 0.015 . 261 15 15 C H42 H 7.14 0.015 . 262 15 15 C C1' C 92.56 0.04 . 263 15 15 C C2 C 158.80 0.04 . 264 15 15 C C2' C 75.21 0.04 . 265 15 15 C C3' C 74.05 0.04 . 266 15 15 C C4 C 168.66 0.04 . 267 15 15 C C4' C 82.40 0.04 . 268 15 15 C C5 C 98.59 0.04 . 269 15 15 C C5' C 68.92 0.04 . 270 15 15 C C6 C 141.95 0.04 . 271 15 15 C N1 N 151.59 0.03 . 272 15 15 C N4 N 95.26 0.03 . 273 15 15 C P P -4.38 0.015 . 274 16 16 C H2' H 4.25 0.015 . 275 16 16 C H3' H 4.43 0.015 . 276 16 16 C H5 H 5.73 0.015 . 277 16 16 C H6 H 7.88 0.015 . 278 16 16 C C5 C 98.04 0.04 . 279 16 16 C C6 C 141.50 0.04 . 280 16 16 C N1 N 150.12 0.03 . 281 16 16 C N4 N 95.26 0.03 . 282 17 17 U H1' H 5.66 0.015 . 283 17 17 U H2' H 4.46 0.015 . 284 17 17 U H3 H 14.05 0.015 . 285 17 17 U H3' H 4.47 0.015 . 286 17 17 U H4' H 4.37 0.015 . 287 17 17 U H5 H 5.60 0.015 . 288 17 17 U H5' H 4.46 0.015 . 289 17 17 U H5'' H 4.03 0.015 . 290 17 17 U H6 H 7.92 0.015 . 291 17 17 U C1' C 93.93 0.04 . 292 17 17 U C2' C 75.25 0.04 . 293 17 17 U C3' C 72.68 0.04 . 294 17 17 U C4 C 169.24 0.04 . 295 17 17 U C4' C 82.55 0.04 . 296 17 17 U C5 C 104.15 0.04 . 297 17 17 U C5' C 64.38 0.04 . 298 17 17 U C6 C 142.13 0.04 . 299 17 17 U N1 N 143.87 0.03 . 300 17 17 U P P -3.81 0.015 . 301 18 18 A H1' H 5.92 0.015 . 302 18 18 A H2 H 7.10 0.015 . 303 18 18 A H2' H 4.39 0.015 . 304 18 18 A H3' H 4.50 0.015 . 305 18 18 A H4' H 4.45 0.015 . 306 18 18 A H5' H 4.45 0.015 . 307 18 18 A H5'' H 4.14 0.015 . 308 18 18 A H8 H 8.23 0.015 . 309 18 18 A H61 H 7.67 0.015 . 310 18 18 A H62 H 6.56 0.015 . 311 18 18 A C1' C 92.82 0.04 . 312 18 18 A C2 C 152.96 0.04 . 313 18 18 A C2' C 75.41 0.04 . 314 18 18 A C3' C 73.02 0.04 . 315 18 18 A C4' C 82.56 0.04 . 316 18 18 A C5' C 65.55 0.04 . 317 18 18 A C8 C 140.14 0.04 . 318 18 18 A N1 N 223.26 0.03 . 319 18 18 A N3 N 214.05 0.03 . 320 18 18 A N7 N 231.12 0.03 . 321 18 18 A N9 N 171.46 0.03 . 322 18 18 A P P -4.29 0.015 . 323 19 19 U H1' H 5.39 0.015 . 324 19 19 U H2' H 4.41 0.015 . 325 19 19 U H3 H 13.24 0.015 . 326 19 19 U H3' H 4.39 0.015 . 327 19 19 U H4' H 4.31 0.015 . 328 19 19 U H5 H 5.10 0.015 . 329 19 19 U H5' H 4.42 0.015 . 330 19 19 U H5'' H 4.01 0.015 . 331 19 19 U H6 H 7.58 0.015 . 332 19 19 U C1' C 92.88 0.04 . 333 19 19 U C2 C 152.16 0.04 . 334 19 19 U C2' C 75.27 0.04 . 335 19 19 U C3' C 72.41 0.04 . 336 19 19 U C4 C 168.76 0.04 . 337 19 19 U C4' C 82.11 0.04 . 338 19 19 U C5 C 102.60 0.04 . 339 19 19 U C5' C 64.56 0.04 . 340 19 19 U C6 C 140.82 0.04 . 341 19 19 U N1 N 142.56 0.03 . 342 19 19 U N3 N 161.25 0.03 . 343 19 19 U P P -3.94 0.015 . 344 20 20 G H1 H 12.42 0.015 . 345 20 20 G H1' H 5.82 0.015 . 346 20 20 G H2' H 4.46 0.015 . 347 20 20 G H3' H 4.42 0.015 . 348 20 20 G H4' H 4.41 0.015 . 349 20 20 G H5' H 4.37 0.015 . 350 20 20 G H5'' H 4.04 0.015 . 351 20 20 G H8 H 7.69 0.015 . 352 20 20 G C1' C 92.65 0.04 . 353 20 20 G C2' C 75.21 0.04 . 354 20 20 G C3' C 73.02 0.04 . 355 20 20 G C4' C 82.62 0.04 . 356 20 20 G C5' C 65.97 0.04 . 357 20 20 G C8 C 136.33 0.04 . 358 20 20 G N1 N 146.83 0.03 . 359 20 20 G N7 N 235.87 0.03 . 360 20 20 G N9 N 169.67 0.03 . 361 20 20 G P P -4.57 0.015 . 362 21 21 U H1' H 5.59 0.015 . 363 21 21 U H2' H 4.45 0.015 . 364 21 21 U H3 H 14.12 0.015 . 365 21 21 U H3' H 4.29 0.015 . 366 21 21 U H4' H 4.39 0.015 . 367 21 21 U H5 H 5.09 0.015 . 368 21 21 U H5' H 4.47 0.015 . 369 21 21 U H5'' H 4.02 0.015 . 370 21 21 U H6 H 7.84 0.015 . 371 21 21 U C1' C 93.64 0.04 . 372 21 21 U C2 C 152.65 0.04 . 373 21 21 U C2' C 75.12 0.04 . 374 21 21 U C3' C 72.06 0.04 . 375 21 21 U C4 C 168.42 0.04 . 376 21 21 U C4' C 82.44 0.04 . 377 21 21 U C5 C 103.04 0.04 . 378 21 21 U C5' C 64.63 0.04 . 379 21 21 U C6 C 141.86 0.04 . 380 21 21 U N3 N 162.13 0.03 . 381 21 21 U P P -4.26 0.015 . 382 22 22 C H1' H 5.65 0.015 . 383 22 22 C H2' H 4.19 0.015 . 384 22 22 C H3' H 4.49 0.015 . 385 22 22 C H4' H 4.37 0.015 . 386 22 22 C H5 H 5.68 0.015 . 387 22 22 C H5' H 4.46 0.015 . 388 22 22 C H5'' H 4.03 0.015 . 389 22 22 C H6 H 7.94 0.015 . 390 22 22 C H41 H 8.42 0.015 . 391 22 22 C H42 H 6.78 0.015 . 392 22 22 C C1' C 94.16 0.04 . 393 22 22 C C2 C 158.60 0.04 . 394 22 22 C C2' C 75.59 0.04 . 395 22 22 C C3' C 72.15 0.04 . 396 22 22 C C4 C 168.27 0.04 . 397 22 22 C C4' C 82.18 0.04 . 398 22 22 C C5 C 97.31 0.04 . 399 22 22 C C5' C 64.68 0.04 . 400 22 22 C C6 C 141.63 0.04 . 401 22 22 C N1 N 149.81 0.03 . 402 22 22 C N4 N 95.65 0.03 . 403 22 22 C P P -4.17 0.015 . 404 23 23 C H1' H 5.79 0.015 . 405 23 23 C H2' H 3.95 0.015 . 406 23 23 C H3' H 4.10 0.015 . 407 23 23 C H4' H 4.13 0.015 . 408 23 23 C H5 H 5.57 0.015 . 409 23 23 C H5' H 4.45 0.015 . 410 23 23 C H5'' H 3.96 0.015 . 411 23 23 C H6 H 7.70 0.015 . 412 23 23 C H41 H 8.29 0.015 . 413 23 23 C H42 H 6.98 0.015 . 414 23 23 C C1' C 92.71 0.04 . 415 23 23 C C2 C 159.70 0.04 . 416 23 23 C C2' C 77.47 0.04 . 417 23 23 C C3' C 70.22 0.04 . 418 23 23 C C4 C 168.71 0.04 . 419 23 23 C C4' C 83.78 0.04 . 420 23 23 C C5 C 98.04 0.04 . 421 23 23 C C5' C 65.15 0.04 . 422 23 23 C C6 C 141.68 0.04 . 423 23 23 C N1 N 150.50 0.03 . 424 23 23 C N4 N 94.00 0.03 . stop_ save_