data_34321 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the C/D box snoRNA U14 ; _BMRB_accession_number 34321 _BMRB_flat_file_name bmr34321.str _Entry_type original _Submission_date 2018-10-22 _Accession_date 2018-10-22 _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 Chagot M. E. . 2 Quinternet M. . . 3 Rothe B. . . 4 Charpentier B. . . 5 Coutant J. . . 6 Manival X. . . 7 Lebars I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 242 "13C chemical shifts" 207 "15N chemical shifts" 77 "31P chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-22 original BMRB . stop_ _Original_release_date 2019-04-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The yeast C/D box snoRNA U14 adopts a "weak" K-turn like conformation recognized by the Snu13 core protein in solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30914254 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chagot M. E. . 2 Quinternet M. . . 3 Rothe B. . . 4 Charpentier B. . . 5 Coutant J. . . 6 Manival X. . . 7 Lebars I. . . stop_ _Journal_abbreviation Biochimie _Journal_volume . _Journal_issue . _Journal_ASTM BICMBE _Journal_ISSN 0300-9084 _Journal_CSD 0466 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA (31-MER)' _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 entity_1 _Molecular_mass 9998.949 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; GGCACGGUGAUGACCUUCGG GUCUGAGUGCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 C 4 A 5 C 6 G 7 G 8 U 9 G 10 A 11 U 12 G 13 A 14 C 15 C 16 U 17 U 18 C 19 G 20 G 21 G 22 U 23 C 24 U 25 G 26 A 27 G 28 U 29 G 30 C 31 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 . 32630 . . . . 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 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM RNA (31-MER), 500 uM [U-99% 13C; U-99% 15N] RNA (31-MER), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural abundance' $entity_1 500 uM '[U-99% 13C; U-99% 15N]' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '500 uM RNA (31-MER), 500 uM [U-99% 13C; U-99% 15N] RNA (31-MER), 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural abundance' $entity_1 500 uM '[U-99% 13C; U-99% 15N]' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _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_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_MLEV_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D MLEV' _Sample_label $sample_2 save_ save_2D_MLEV_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D MLEV' _Sample_label $sample_2 save_ save_2D_MLEV_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D MLEV' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_HNN_COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN COSY' _Sample_label $sample_1 save_ save_2D_HNN_COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN COSY' _Sample_label $sample_1 save_ save_2D_HNN_COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_HCN_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCN' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCP_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCP' _Sample_label $sample_2 save_ save_2D_HPCOSY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HPCOSY' _Sample_label $sample_2 save_ save_2D_HCC_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCC' _Sample_label $sample_2 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' 150 . mM pH 6.4 . 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 'ionic strength' 150 . mM pH 6.4 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.4 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.4 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_6 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.4 . pH pressure 1 . atm temperature 298 . 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 TSP H 1 protons ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D MLEV' '2D HNN COSY' '2D DQF-COSY' '2D HCN' '3D HCCH-TOCSY' '3D HCP' '2D HPCOSY' '2D HCC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_4 _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 12.50 0.05 1 2 1 1 G H1' H 5.73 0.05 1 3 1 1 G H2' H 4.86 0.05 1 4 1 1 G H3' H 4.68 0.05 1 5 1 1 G H4' H 4.48 0.05 1 6 1 1 G H5' H 4.22 0.05 1 7 1 1 G H5'' H 4.41 0.05 1 8 1 1 G H8 H 8.11 0.05 1 9 1 1 G C1' C 92.97 0.05 1 10 1 1 G C2' C 74.99 0.05 1 11 1 1 G C3' C 73.85 0.05 1 12 1 1 G C4' C 82.20 0.05 1 13 1 1 G C5' C 66.65 0.05 1 14 1 1 G C8 C 139.18 0.05 1 15 1 1 G N1 N 149.71 0.05 1 16 1 1 G N7 N 230.96 0.05 1 17 1 1 G N9 N 170.07 0.05 1 18 2 2 G H1 H 13.17 0.05 1 19 2 2 G H1' H 5.85 0.05 1 20 2 2 G H2' H 4.59 0.05 1 21 2 2 G H3' H 4.56 0.05 1 22 2 2 G H4' H 4.52 0.05 1 23 2 2 G H5' H 4.16 0.05 1 24 2 2 G H5'' H 4.49 0.05 1 25 2 2 G H8 H 7.61 0.05 1 26 2 2 G C1' C 92.85 0.05 1 27 2 2 G C2' C 72.57 0.05 1 28 2 2 G C3' C 75.17 0.05 1 29 2 2 G C4' C 82.99 0.05 1 30 2 2 G C5' C 65.47 0.05 1 31 2 2 G C8 C 136.80 0.05 1 32 2 2 G N1 N 150.28 0.05 1 33 2 2 G N7 N 233.76 0.05 1 34 2 2 G N9 N 169.84 0.05 1 35 3 3 C H1' H 5.45 0.05 1 36 3 3 C H2' H 4.17 0.05 1 37 3 3 C H3' H 4.23 0.05 1 38 3 3 C H5 H 5.21 0.05 1 39 3 3 C H6 H 7.68 0.05 1 40 3 3 C H41 H 6.70 0.05 1 41 3 3 C H42 H 8.41 0.05 1 42 3 3 C C1' C 93.66 0.05 1 43 3 3 C C2' C 75.54 0.05 1 44 3 3 C C3' C 71.82 0.05 1 45 3 3 C C4 C 168.39 0.05 1 46 3 3 C C5 C 97.26 0.05 1 47 3 3 C C6 C 140.67 0.05 1 48 3 3 C N1 N 153.23 0.05 1 49 3 3 C N3 N 198.80 0.05 1 50 4 4 A H1' H 5.90 0.05 1 51 4 4 A H2 H 7.37 0.05 1 52 4 4 A H2' H 4.65 0.05 1 53 4 4 A H3' H 4.42 0.05 1 54 4 4 A H8 H 8.01 0.05 1 55 4 4 A C1' C 92.72 0.05 1 56 4 4 A C2 C 153.32 0.05 1 57 4 4 A C2' C 72.36 0.05 1 58 4 4 A C3' C 72.37 0.05 1 59 4 4 A C8 C 139.21 0.05 1 60 4 4 A N1 N 221.98 0.05 1 61 4 4 A N3 N 212.57 0.05 1 62 4 4 A N7 N 230.43 0.05 1 63 4 4 A N9 N 171.05 0.05 1 64 5 5 C H1' H 5.41 0.05 1 65 5 5 C H2' H 4.32 0.05 1 66 5 5 C H3' H 4.28 0.05 1 67 5 5 C H5 H 5.14 0.05 1 68 5 5 C H5' H 3.99 0.05 1 69 5 5 C H6 H 7.32 0.05 1 70 5 5 C H41 H 6.63 0.05 1 71 5 5 C H42 H 7.89 0.05 1 72 5 5 C C1' C 92.97 0.05 1 73 5 5 C C2' C 72.00 0.05 1 74 5 5 C C3' C 71.80 0.05 1 75 5 5 C C4 C 167.62 0.05 1 76 5 5 C C5 C 97.61 0.05 1 77 5 5 C C6 C 139.38 0.05 1 78 5 5 C N1 N 152.72 0.05 1 79 5 5 C N3 N 196.74 0.05 1 80 6 6 G H1' H 5.69 0.05 1 81 6 6 G H2' H 4.42 0.05 1 82 6 6 G H3' H 4.02 0.05 1 83 6 6 G H4' H 4.73 0.05 1 84 6 6 G H5' H 4.48 0.05 1 85 6 6 G H8 H 7.44 0.05 1 86 6 6 G C1' C 88.63 0.05 1 87 6 6 G C2' C 72.34 0.05 1 88 6 6 G C3' C 75.20 0.05 1 89 6 6 G C4' C 84.19 0.05 1 90 6 6 G C8 C 136.69 0.05 1 91 6 6 G N7 N 235.29 0.05 1 92 6 6 G N9 N 171.82 0.05 1 93 7 7 G H1' H 4.77 0.05 1 94 7 7 G H2' H 4.30 0.05 1 95 7 7 G H3' H 4.30 0.05 1 96 7 7 G H4' H 3.51 0.05 1 97 7 7 G H5' H 3.91 0.05 1 98 7 7 G H8 H 7.11 0.05 1 99 7 7 G C1' C 90.44 0.05 1 100 7 7 G C2' C 77.29 0.05 1 101 7 7 G C3' C 72.71 0.05 1 102 7 7 G C4' C 84.88 0.05 1 103 7 7 G C5' C 66.27 0.05 1 104 7 7 G C8 C 140.78 0.05 1 105 7 7 G N7 N 234.30 0.05 1 106 7 7 G N9 N 165.02 0.05 1 107 7 7 G P P -3.49 0.05 1 108 8 8 U H1' H 5.94 0.05 1 109 8 8 U H2' H 4.23 0.05 1 110 8 8 U H3' H 4.27 0.05 1 111 8 8 U H4' H 4.66 0.05 1 112 8 8 U H5 H 5.70 0.05 1 113 8 8 U H5' H 3.68 0.05 1 114 8 8 U H5'' H 3.92 0.05 1 115 8 8 U H6 H 7.72 0.05 1 116 8 8 U C1' C 89.00 0.05 1 117 8 8 U C2' C 75.11 0.05 1 118 8 8 U C3' C 78.56 0.05 1 119 8 8 U C4 C 168.54 0.05 1 120 8 8 U C4' C 84.50 0.05 1 121 8 8 U C5 C 105.52 0.05 1 122 8 8 U C5' C 68.17 0.05 1 123 8 8 U C6 C 143.75 0.05 1 124 8 8 U N1 N 146.23 0.05 1 125 8 8 U N3 N 160.09 0.05 1 126 8 8 U P P -4.21 0.05 1 127 9 9 G H1' H 5.94 0.05 1 128 9 9 G H2' H 5.07 0.05 1 129 9 9 G H3' H 4.90 0.05 1 130 9 9 G H4' H 4.86 0.05 1 131 9 9 G H5' H 4.13 0.05 1 132 9 9 G H8 H 8.19 0.05 1 133 9 9 G C1' C 87.21 0.05 1 134 9 9 G C2' C 76.46 0.05 1 135 9 9 G C3' C 79.86 0.05 1 136 9 9 G C4' C 87.27 0.05 1 137 9 9 G C5' C 68.05 0.05 1 138 9 9 G C8 C 139.40 0.05 1 139 9 9 G N7 N 238.18 0.05 1 140 9 9 G N9 N 167.50 0.05 1 141 9 9 G P P -4.97 0.05 1 142 10 10 A H1' H 5.88 0.05 1 143 10 10 A H2 H 8.14 0.05 1 144 10 10 A H2' H 4.43 0.05 1 145 10 10 A H3' H 4.86 0.05 1 146 10 10 A H4' H 4.55 0.05 1 147 10 10 A H5' H 4.49 0.05 1 148 10 10 A H5'' H 4.57 0.05 1 149 10 10 A H8 H 7.96 0.05 1 150 10 10 A C1' C 92.67 0.05 1 151 10 10 A C2 C 155.73 0.05 1 152 10 10 A C2' C 75.38 0.05 1 153 10 10 A C3' C 75.71 0.05 1 154 10 10 A C4' C 82.97 0.05 1 155 10 10 A C5' C 64.35 0.05 1 156 10 10 A C8 C 140.37 0.05 1 157 10 10 A N1 N 224.06 0.05 1 158 10 10 A N3 N 213.83 0.05 1 159 10 10 A N7 N 231.58 0.05 1 160 10 10 A N9 N 170.36 0.05 1 161 10 10 A P P -4.56 0.05 1 162 11 11 U H1' H 4.61 0.05 1 163 11 11 U H2' H 4.25 0.05 1 164 11 11 U H3 H 9.60 0.05 1 165 11 11 U H3' H 4.26 0.05 1 166 11 11 U H4' H 4.39 0.05 1 167 11 11 U H5 H 5.58 0.05 1 168 11 11 U H6 H 7.26 0.05 1 169 11 11 U C1' C 93.25 0.05 1 170 11 11 U C2' C 74.67 0.05 1 171 11 11 U C3' C 72.17 0.05 1 172 11 11 U C4 C 167.86 0.05 1 173 11 11 U C4' C 81.88 0.05 1 174 11 11 U C5 C 104.17 0.05 1 175 11 11 U C6 C 140.18 0.05 1 176 11 11 U N1 N 147.79 0.05 1 177 11 11 U N3 N 158.19 0.05 1 178 12 12 G H1 H 12.33 0.05 1 179 12 12 G H1' H 5.68 0.05 1 180 12 12 G H2' H 4.48 0.05 1 181 12 12 G H3' H 4.59 0.05 1 182 12 12 G H4' H 4.40 0.05 1 183 12 12 G H8 H 7.64 0.05 1 184 12 12 G C1' C 92.28 0.05 1 185 12 12 G C2' C 75.44 0.05 1 186 12 12 G C3' C 72.79 0.05 1 187 12 12 G C4' C 81.82 0.05 1 188 12 12 G C8 C 136.38 0.05 1 189 12 12 G N1 N 148.76 0.05 1 190 12 12 G N7 N 234.47 0.05 1 191 12 12 G N9 N 169.84 0.05 1 192 13 13 A H1' H 5.92 0.05 1 193 13 13 A H2 H 7.71 0.05 1 194 13 13 A H2' H 4.46 0.05 1 195 13 13 A H3' H 4.52 0.05 1 196 13 13 A H4' H 4.42 0.05 1 197 13 13 A H8 H 7.79 0.05 1 198 13 13 A C1' C 92.96 0.05 1 199 13 13 A C2 C 153.95 0.05 1 200 13 13 A C2' C 75.37 0.05 1 201 13 13 A C3' C 72.61 0.05 1 202 13 13 A C8 C 139.35 0.05 1 203 13 13 A N1 N 223.46 0.05 1 204 13 13 A N3 N 212.01 0.05 1 205 13 13 A N7 N 229.43 0.05 1 206 13 13 A N9 N 170.45 0.05 1 207 14 14 C H1' H 5.37 0.05 1 208 14 14 C H2' H 4.24 0.05 1 209 14 14 C H3' H 4.28 0.05 1 210 14 14 C H4' H 4.34 0.05 1 211 14 14 C H5 H 5.11 0.05 1 212 14 14 C H5' H 3.97 0.05 1 213 14 14 C H5'' H 4.15 0.05 1 214 14 14 C H6 H 7.40 0.05 1 215 14 14 C H41 H 7.20 0.05 1 216 14 14 C H42 H 8.34 0.05 1 217 14 14 C C1' C 93.63 0.05 1 218 14 14 C C2' C 75.57 0.05 1 219 14 14 C C3' C 72.01 0.05 1 220 14 14 C C4 C 168.02 0.05 1 221 14 14 C C4' C 81.79 0.05 1 222 14 14 C C5 C 97.28 0.05 1 223 14 14 C C5' C 64.35 0.05 1 224 14 14 C C6 C 140.60 0.05 1 225 14 14 C N1 N 153.74 0.05 1 226 14 14 C N3 N 199.29 0.05 1 227 15 15 C H1' H 5.40 0.05 1 228 15 15 C H2' H 4.43 0.05 1 229 15 15 C H3' H 4.34 0.05 1 230 15 15 C H4' H 4.31 0.05 1 231 15 15 C H5 H 5.40 0.05 1 232 15 15 C H5' H 4.01 0.05 1 233 15 15 C H5'' H 4.47 0.05 1 234 15 15 C H6 H 7.57 0.05 1 235 15 15 C H41 H 6.63 0.05 1 236 15 15 C H42 H 8.33 0.05 1 237 15 15 C C1' C 93.66 0.05 1 238 15 15 C C2' C 75.37 0.05 1 239 15 15 C C3' C 72.04 0.05 1 240 15 15 C C4 C 168.43 0.05 1 241 15 15 C C4' C 82.32 0.05 1 242 15 15 C C5 C 97.96 0.05 1 243 15 15 C C5' C 64.35 0.05 1 244 15 15 C C6 C 140.88 0.05 1 245 15 15 C N1 N 154.05 0.05 1 246 15 15 C N3 N 197.14 0.05 1 247 16 16 U H1' H 5.53 0.05 1 248 16 16 U H2' H 3.71 0.05 1 249 16 16 U H3 H 11.57 0.05 1 250 16 16 U H3' H 4.46 0.05 1 251 16 16 U H4' H 4.29 0.05 1 252 16 16 U H5 H 5.69 0.05 1 253 16 16 U H5' H 4.02 0.05 1 254 16 16 U H5'' H 4.42 0.05 1 255 16 16 U H6 H 7.70 0.05 1 256 16 16 U C1' C 94.46 0.05 1 257 16 16 U C2' C 75.78 0.05 1 258 16 16 U C3' C 73.02 0.05 1 259 16 16 U C4 C 167.73 0.05 1 260 16 16 U C4' C 82.38 0.05 1 261 16 16 U C5 C 105.00 0.05 1 262 16 16 U C5' C 63.91 0.05 1 263 16 16 U C6 C 140.64 0.05 1 264 16 16 U N1 N 149.60 0.05 1 265 16 16 U N3 N 161.65 0.05 1 266 16 16 U P P -4.44 0.05 1 267 17 17 U H1' H 6.03 0.05 1 268 17 17 U H2' H 3.93 0.05 1 269 17 17 U H3' H 4.60 0.05 1 270 17 17 U H4' H 4.41 0.05 1 271 17 17 U H5 H 5.79 0.05 1 272 17 17 U H5' H 3.95 0.05 1 273 17 17 U H5'' H 4.20 0.05 1 274 17 17 U H6 H 7.95 0.05 1 275 17 17 U C1' C 89.07 0.05 1 276 17 17 U C2' C 77.54 0.05 1 277 17 17 U C3' C 74.49 0.05 1 278 17 17 U C4 C 168.76 0.05 1 279 17 17 U C4' C 86.90 0.05 1 280 17 17 U C5 C 105.38 0.05 1 281 17 17 U C5' C 67.62 0.05 1 282 17 17 U C6 C 144.62 0.05 1 283 17 17 U N1 N 146.51 0.05 1 284 17 17 U N3 N 160.19 0.05 1 285 17 17 U P P -3.49 0.05 1 286 18 18 C H1' H 5.89 0.05 1 287 18 18 C H2' H 4.02 0.05 1 288 18 18 C H3' H 4.41 0.05 1 289 18 18 C H4' H 3.71 0.05 1 290 18 18 C H5 H 6.07 0.05 1 291 18 18 C H5' H 2.64 0.05 1 292 18 18 C H5'' H 3.53 0.05 1 293 18 18 C H6 H 7.61 0.05 1 294 18 18 C H41 H 6.13 0.05 1 295 18 18 C H42 H 6.88 0.05 1 296 18 18 C C1' C 88.95 0.05 1 297 18 18 C C2' C 77.44 0.05 1 298 18 18 C C3' C 80.23 0.05 1 299 18 18 C C4 C 167.98 0.05 1 300 18 18 C C4' C 84.33 0.05 1 301 18 18 C C5 C 98.62 0.05 1 302 18 18 C C5' C 67.31 0.05 1 303 18 18 C C6 C 142.73 0.05 1 304 18 18 C N1 N 153.32 0.05 1 305 18 18 C P P -5.03 0.05 1 306 19 19 G H1 H 9.60 0.05 1 307 19 19 G H1' H 5.89 0.05 1 308 19 19 G H2' H 4.80 0.05 1 309 19 19 G H3' H 5.57 0.05 1 310 19 19 G H4' H 4.33 0.05 1 311 19 19 G H5' H 4.11 0.05 1 312 19 19 G H5'' H 4.33 0.05 1 313 19 19 G H8 H 7.78 0.05 1 314 19 19 G C1' C 94.49 0.05 1 315 19 19 G C2' C 77.15 0.05 1 316 19 19 G C3' C 75.81 0.05 1 317 19 19 G C4' C 82.99 0.05 1 318 19 19 G C5' C 68.98 0.05 1 319 19 19 G C8 C 142.89 0.05 1 320 19 19 G N1 N 144.90 0.05 1 321 19 19 G N7 N 231.73 0.05 1 322 19 19 G N9 N 171.15 0.05 1 323 19 19 G P P -4.95 0.05 1 324 20 20 G H1 H 12.68 0.05 1 325 20 20 G H1' H 4.41 0.05 1 326 20 20 G H2' H 4.34 0.05 1 327 20 20 G H3' H 4.23 0.05 1 328 20 20 G H4' H 4.49 0.05 1 329 20 20 G H5' H 4.20 0.05 1 330 20 20 G H5'' H 4.47 0.05 1 331 20 20 G H8 H 8.23 0.05 1 332 20 20 G C1' C 92.83 0.05 1 333 20 20 G C2' C 75.25 0.05 1 334 20 20 G C3' C 74.61 0.05 1 335 20 20 G C4' C 83.16 0.05 1 336 20 20 G C5' C 69.64 0.05 1 337 20 20 G C8 C 138.77 0.05 1 338 20 20 G N1 N 149.11 0.05 1 339 20 20 G N7 N 233.24 0.05 1 340 20 20 G N9 N 170.48 0.05 1 341 21 21 G H1 H 13.01 0.05 1 342 21 21 G H1' H 5.75 0.05 1 343 21 21 G H2' H 4.42 0.05 1 344 21 21 G H3' H 4.38 0.05 1 345 21 21 G H4' H 4.36 0.05 1 346 21 21 G H5' H 3.95 0.05 1 347 21 21 G H5'' H 4.41 0.05 1 348 21 21 G H8 H 7.21 0.05 1 349 21 21 G C1' C 92.94 0.05 1 350 21 21 G C2' C 72.27 0.05 1 351 21 21 G C3' C 74.99 0.05 1 352 21 21 G C4' C 81.85 0.05 1 353 21 21 G C5' C 64.51 0.05 1 354 21 21 G C8 C 136.23 0.05 1 355 21 21 G N1 N 150.32 0.05 1 356 21 21 G N7 N 233.47 0.05 1 357 21 21 G N9 N 169.32 0.05 1 358 22 22 U H1' H 5.53 0.05 1 359 22 22 U H2' H 4.35 0.05 1 360 22 22 U H3 H 14.00 0.05 1 361 22 22 U H3' H 4.49 0.05 1 362 22 22 U H4' H 4.34 0.05 1 363 22 22 U H5 H 5.05 0.05 1 364 22 22 U H6 H 7.66 0.05 1 365 22 22 U C1' C 93.59 0.05 1 366 22 22 U C2' C 72.12 0.05 1 367 22 22 U C3' C 75.21 0.05 1 368 22 22 U C4 C 169.03 0.05 1 369 22 22 U C4' C 81.88 0.05 1 370 22 22 U C5 C 102.59 0.05 1 371 22 22 U C6 C 141.53 0.05 1 372 22 22 U N1 N 149.60 0.05 1 373 22 22 U N3 N 164.39 0.05 1 374 23 23 C H1' H 5.43 0.05 1 375 23 23 C H2' H 4.25 0.05 1 376 23 23 C H3' H 4.08 0.05 1 377 23 23 C H4' H 4.35 0.05 1 378 23 23 C H5 H 5.51 0.05 1 379 23 23 C H5' H 3.97 0.05 1 380 23 23 C H5'' H 4.42 0.05 1 381 23 23 C H6 H 7.57 0.05 1 382 23 23 C H41 H 6.59 0.05 1 383 23 23 C H42 H 8.01 0.05 1 384 23 23 C C1' C 93.94 0.05 1 385 23 23 C C2' C 75.49 0.05 1 386 23 23 C C3' C 72.37 0.05 1 387 23 23 C C4 C 168.11 0.05 1 388 23 23 C C4' C 81.85 0.05 1 389 23 23 C C5 C 98.09 0.05 1 390 23 23 C C5' C 64.46 0.05 1 391 23 23 C C6 C 140.88 0.05 1 392 23 23 C N1 N 154.04 0.05 1 393 23 23 C N3 N 198.07 0.05 1 394 24 24 U H1' H 5.29 0.05 1 395 24 24 U H2' H 3.62 0.05 1 396 24 24 U H3 H 10.92 0.05 1 397 24 24 U H3' H 4.02 0.05 1 398 24 24 U H4' H 4.11 0.05 1 399 24 24 U H5 H 5.26 0.05 1 400 24 24 U H5' H 3.94 0.05 1 401 24 24 U H5'' H 4.32 0.05 1 402 24 24 U H6 H 7.22 0.05 1 403 24 24 U C1' C 95.01 0.05 1 404 24 24 U C2' C 75.61 0.05 1 405 24 24 U C3' C 72.01 0.05 1 406 24 24 U C4 C 166.24 0.05 1 407 24 24 U C4' C 83.02 0.05 1 408 24 24 U C5 C 104.81 0.05 1 409 24 24 U C5' C 64.47 0.05 1 410 24 24 U C6 C 139.91 0.05 1 411 24 24 U N1 N 147.84 0.05 1 412 24 24 U N3 N 158.39 0.05 1 413 24 24 U P P -3.99 0.05 1 414 25 25 G H1 H 10.31 0.05 1 415 25 25 G H1' H 5.65 0.05 1 416 25 25 G H2' H 4.95 0.05 1 417 25 25 G H3' H 4.75 0.05 1 418 25 25 G H4' H 4.63 0.05 1 419 25 25 G H5' H 3.97 0.05 1 420 25 25 G H5'' H 4.18 0.05 1 421 25 25 G H8 H 8.12 0.05 1 422 25 25 G C1' C 88.77 0.05 1 423 25 25 G C2' C 75.77 0.05 1 424 25 25 G C3' C 78.93 0.05 1 425 25 25 G C4' C 87.54 0.05 1 426 25 25 G C5' C 67.75 0.05 1 427 25 25 G C8 C 138.31 0.05 1 428 25 25 G N1 N 146.40 0.05 1 429 25 25 G N7 N 237.99 0.05 1 430 25 25 G N9 N 167.65 0.05 1 431 25 25 G P P -4.82 0.05 1 432 26 26 A H1' H 6.34 0.05 1 433 26 26 A H2 H 8.52 0.05 1 434 26 26 A H2' H 4.46 0.05 1 435 26 26 A H3' H 4.66 0.05 1 436 26 26 A H4' H 4.77 0.05 1 437 26 26 A H5' H 3.87 0.05 1 438 26 26 A H5'' H 4.05 0.05 1 439 26 26 A H8 H 7.78 0.05 1 440 26 26 A C1' C 92.74 0.05 1 441 26 26 A C2 C 156.45 0.05 1 442 26 26 A C2' C 77.94 0.05 1 443 26 26 A C3' C 75.94 0.05 1 444 26 26 A C4' C 83.15 0.05 1 445 26 26 A C5' C 64.50 0.05 1 446 26 26 A C8 C 140.44 0.05 1 447 26 26 A N1 N 220.69 0.05 1 448 26 26 A N3 N 214.59 0.05 1 449 26 26 A N7 N 236.00 0.05 1 450 26 26 A N9 N 167.52 0.05 1 451 27 27 G H1 H 12.85 0.05 1 452 27 27 G H1' H 5.67 0.05 1 453 27 27 G H2' H 3.95 0.05 1 454 27 27 G H3' H 4.11 0.05 1 455 27 27 G H4' H 4.09 0.05 1 456 27 27 G H5' H 4.10 0.05 1 457 27 27 G H5'' H 4.39 0.05 1 458 27 27 G H8 H 8.13 0.05 1 459 27 27 G C1' C 92.93 0.05 1 460 27 27 G C2' C 77.58 0.05 1 461 27 27 G C3' C 69.48 0.05 1 462 27 27 G C4' C 83.13 0.05 1 463 27 27 G C5' C 64.60 0.05 1 464 27 27 G C8 C 139.16 0.05 1 465 27 27 G N1 N 149.93 0.05 1 466 27 27 G N7 N 233.28 0.05 1 467 27 27 G N9 N 170.07 0.05 1 468 27 27 G P P -4.62 0.05 1 469 28 28 U H1' H 5.71 0.05 1 470 28 28 U H2' H 4.60 0.05 1 471 28 28 U H3 H 13.43 0.05 1 472 28 28 U H3' H 4.40 0.05 1 473 28 28 U H4' H 4.35 0.05 1 474 28 28 U H5 H 5.18 0.05 1 475 28 28 U H6 H 8.01 0.05 1 476 28 28 U C1' C 93.33 0.05 1 477 28 28 U C2' C 75.12 0.05 1 478 28 28 U C3' C 74.84 0.05 1 479 28 28 U C4 C 169.11 0.05 1 480 28 28 U C4' C 81.79 0.05 1 481 28 28 U C5 C 103.02 0.05 1 482 28 28 U C6 C 141.62 0.05 1 483 28 28 U N1 N 149.09 0.05 1 484 28 28 U N3 N 163.79 0.05 1 485 29 29 G H1 H 12.45 0.05 1 486 29 29 G H1' H 5.80 0.05 1 487 29 29 G H2' H 4.38 0.05 1 488 29 29 G H3' H 4.60 0.05 1 489 29 29 G H4' H 4.44 0.05 1 490 29 29 G H5' H 4.08 0.05 1 491 29 29 G H8 H 7.79 0.05 1 492 29 29 G C1' C 92.54 0.05 1 493 29 29 G C2' C 75.32 0.05 1 494 29 29 G C3' C 72.31 0.05 1 495 29 29 G C4' C 81.89 0.05 1 496 29 29 G C5' C 64.74 0.05 1 497 29 29 G C8 C 136.14 0.05 1 498 29 29 G N1 N 149.67 0.05 1 499 29 29 G N7 N 234.52 0.05 1 500 29 29 G N9 N 170.45 0.05 1 501 30 30 C H1' H 5.40 0.05 1 502 30 30 C H2' H 4.32 0.05 1 503 30 30 C H3' H 4.50 0.05 1 504 30 30 C H4' H 4.38 0.05 1 505 30 30 C H5 H 5.21 0.05 1 506 30 30 C H5' H 4.04 0.05 1 507 30 30 C H5'' H 4.40 0.05 1 508 30 30 C H6 H 7.63 0.05 1 509 30 30 C H41 H 6.77 0.05 1 510 30 30 C H42 H 8.34 0.05 1 511 30 30 C C1' C 93.75 0.05 1 512 30 30 C C2' C 75.49 0.05 1 513 30 30 C C3' C 72.02 0.05 1 514 30 30 C C4 C 167.98 0.05 1 515 30 30 C C4' C 81.78 0.05 1 516 30 30 C C5 C 97.26 0.05 1 517 30 30 C C5' C 64.60 0.05 1 518 30 30 C C6 C 140.72 0.05 1 519 30 30 C N1 N 153.69 0.05 1 520 30 30 C N3 N 198.73 0.05 1 521 31 31 C H1' H 5.60 0.05 1 522 31 31 C H2' H 3.83 0.05 1 523 31 31 C H3' H 4.05 0.05 1 524 31 31 C H4' H 4.05 0.05 1 525 31 31 C H5 H 5.58 0.05 1 526 31 31 C H5' H 3.93 0.05 1 527 31 31 C H5'' H 4.29 0.05 1 528 31 31 C H6 H 7.65 0.05 1 529 31 31 C C1' C 92.66 0.05 1 530 31 31 C C2' C 77.39 0.05 1 531 31 31 C C3' C 69.84 0.05 1 532 31 31 C C4 C 167.74 0.05 1 533 31 31 C C4' C 83.69 0.05 1 534 31 31 C C5 C 97.79 0.05 1 535 31 31 C C5' C 65.20 0.05 1 536 31 31 C C6 C 141.88 0.05 1 537 31 31 C N1 N 155.97 0.05 1 stop_ save_