data_15417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Frameshift-Inducing RNA Stem-Loop in SIV ; _BMRB_accession_number 15417 _BMRB_flat_file_name bmr15417.str _Entry_type new _Submission_date 2007-08-04 _Accession_date 2007-08-04 _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 Marcheschi Ryan J. . 2 Staple David W. . 3 Butcher Samuel E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 137 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-18 update BMRB 'added time domain data' 2008-07-03 update BMRB 'complete entry citation' 2007-09-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Programmed Ribosomal Frameshifting in SIV is Induced by a Highly Structured RNA Stem-Loop' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17868691 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcheschi Ryan J. . 2 Staple David W. . 3 Butcher Samuel E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 373 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 652 _Page_last 663 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 34mer_RNA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RNA $SIV_RNA_(34-MER) 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_SIV_RNA_(34-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common SIV_RNA_(34-MER) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; GGAUGGGGAAAGAAGCCCCG CAAUUUCCCCAUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 U 5 G 6 G 7 G 8 G 9 A 10 A 11 A 12 G 13 A 14 A 15 G 16 C 17 C 18 C 19 C 20 G 21 C 22 A 23 A 24 U 25 U 26 U 27 C 28 C 29 C 30 C 31 A 32 U 33 C 34 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 $SIV_RNA_(34-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 _Details $SIV_RNA_(34-MER) 'enzymatic semisynthesis' . . . . . 'In vitro transcription using purified T7 RNA polymerase and synthetic DNA oligonucleotides' 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 $SIV_RNA_(34-MER) 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIV_RNA_(34-MER) 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIV_RNA_(34-MER) 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SIV_RNA_(34-MER) 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' 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 refinement 'structure solution' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 'peak picking' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_4 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-13C-1H_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_NOESY-HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HMQC' _Sample_label $sample_4 save_ save_J-MODULATED_1H-13C_CT-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-MODULATED 1H-13C CT-HSQC' _Sample_label $sample_3 save_ save_J-MODULATED_1H-13C_CT-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-MODULATED 1H-13C CT-HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 277 . K pH 7.0 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 7.0 . pH pressure 1 . atm stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 7.0 . pH pressure 1 . atm stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 7.0 . pH pressure 1 . atm 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 4.76 internal direct . . . 1 water C 13 protons ppm 4.76 na indirect . . . 0.251449530 water N 15 protons ppm 4.76 na 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_4 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RNA _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 17 1 G H1' H 5.841 0.009 1 2 17 1 G H2' H 4.946 0.009 1 3 17 1 G H3' H 4.771 0.012 1 4 17 1 G H4' H 4.548 0.021 1 5 17 1 G H5' H 4.276 0.015 4 6 17 1 G H8 H 8.189 0.019 1 7 17 1 G C1' C 90.813 0.010 1 8 17 1 G C2' C 75.061 0.034 1 9 17 1 G C3' C 74.940 0.200 1 10 17 1 G C4' C 83.587 0.200 1 11 17 1 G C8 C 139.438 0.200 1 12 18 2 G H1 H 12.254 0.139 1 13 18 2 G H1' H 5.918 0.020 1 14 18 2 G H2' H 4.736 0.054 1 15 18 2 G H3' H 4.889 0.080 1 16 18 2 G H4' H 4.596 0.010 1 17 18 2 G H5' H 4.281 0.017 4 18 18 2 G H8 H 7.567 0.008 1 19 18 2 G H21 H 5.728 0.050 4 20 18 2 G H22 H 6.718 0.007 4 21 18 2 G C1' C 92.530 0.129 1 22 18 2 G C2' C 75.417 0.123 1 23 18 2 G C3' C 75.603 0.200 1 24 18 2 G C4' C 82.882 0.035 1 25 18 2 G C5' C 71.132 0.200 1 26 18 2 G C8 C 137.299 0.200 1 27 18 2 G N1 N 146.605 0.038 1 28 19 3 A H1' H 6.004 0.025 1 29 19 3 A H2 H 7.731 0.066 1 30 19 3 A H2' H 4.541 0.006 1 31 19 3 A H3' H 4.586 0.005 1 32 19 3 A H4' H 4.545 0.050 1 33 19 3 A H5' H 4.171 0.003 4 34 19 3 A H5'' H 4.159 0.002 4 35 19 3 A H8 H 7.781 0.039 1 36 19 3 A H61 H 6.401 0.050 4 37 19 3 A H62 H 7.801 0.050 4 38 19 3 A C1' C 93.057 0.094 1 39 19 3 A C2 C 153.745 0.200 1 40 19 3 A C2' C 74.992 0.200 1 41 19 3 A C3' C 72.041 0.200 1 42 19 3 A C5' C 63.927 0.200 1 43 19 3 A C8 C 139.444 0.200 1 44 20 4 U H1' H 5.475 0.025 1 45 20 4 U H2' H 4.515 0.007 1 46 20 4 U H3 H 13.373 0.111 1 47 20 4 U H3' H 4.479 0.004 1 48 20 4 U H4' H 4.441 0.004 1 49 20 4 U H5 H 5.037 0.031 1 50 20 4 U H5' H 4.085 0.003 4 51 20 4 U H6 H 7.464 0.040 1 52 20 4 U C1' C 93.129 0.200 1 53 20 4 U C5 C 102.622 0.200 1 54 20 4 U C6 C 140.930 0.200 1 55 21 5 G H1 H 11.812 0.068 1 56 21 5 G H1' H 5.816 0.040 1 57 21 5 G H2' H 4.606 0.016 1 58 21 5 G H3' H 4.517 0.008 1 59 21 5 G H4' H 4.378 0.007 1 60 21 5 G H5' H 4.157 0.008 4 61 21 5 G H8 H 7.643 0.032 1 62 21 5 G H21 H 5.597 0.050 4 63 21 5 G H22 H 6.699 0.050 4 64 21 5 G C1' C 92.459 0.067 1 65 21 5 G C2' C 75.647 0.200 1 66 21 5 G C3' C 74.374 0.200 1 67 21 5 G C4' C 83.587 0.200 1 68 21 5 G C5' C 69.574 0.200 1 69 21 5 G C8 C 136.442 0.200 1 70 21 5 G N1 N 146.320 0.300 1 71 22 6 G H1 H 12.408 0.073 1 72 22 6 G H1' H 5.708 0.008 1 73 22 6 G H2' H 4.565 0.011 1 74 22 6 G H3' H 4.520 0.050 1 75 22 6 G H4' H 4.477 0.007 1 76 22 6 G H8 H 7.212 0.013 1 77 22 6 G H21 H 5.646 0.050 4 78 22 6 G H22 H 6.682 0.050 4 79 22 6 G C1' C 92.728 0.014 1 80 22 6 G C2' C 75.525 0.019 1 81 22 6 G C4' C 81.968 0.032 1 82 22 6 G C8 C 136.211 0.200 1 83 22 6 G N1 N 147.257 0.002 1 84 23 7 G H1 H 12.336 0.112 1 85 23 7 G H1' H 5.754 0.054 1 86 23 7 G H2' H 4.626 0.009 1 87 23 7 G H8 H 7.156 0.013 1 88 23 7 G H21 H 5.678 0.050 4 89 23 7 G H22 H 6.690 0.050 4 90 23 7 G C8 C 136.138 0.200 1 91 23 7 G N1 N 147.317 0.016 1 92 24 8 G H1 H 12.012 0.092 1 93 24 8 G H1' H 5.765 0.055 1 94 24 8 G H2' H 4.644 0.013 1 95 24 8 G H8 H 7.165 0.030 1 96 24 8 G H21 H 5.645 0.050 4 97 24 8 G H22 H 6.705 0.050 4 98 24 8 G C8 C 136.363 0.200 1 99 24 8 G N1 N 146.854 0.013 1 100 25 9 A H1' H 5.892 0.139 1 101 25 9 A H2 H 7.097 0.080 1 102 25 9 A H2' H 4.661 0.004 1 103 25 9 A H8 H 7.680 0.012 1 104 25 9 A H61 H 6.407 0.008 4 105 25 9 A H62 H 7.574 0.050 4 106 25 9 A C2 C 152.934 0.200 1 107 25 9 A C8 C 139.292 0.200 1 108 26 10 A H1' H 5.866 0.035 1 109 26 10 A H2 H 7.211 0.086 1 110 26 10 A H2' H 4.639 0.013 1 111 26 10 A H3' H 4.615 0.011 1 112 26 10 A H4' H 4.510 0.002 1 113 26 10 A H5' H 4.580 0.004 4 114 26 10 A H5'' H 4.146 0.004 4 115 26 10 A H8 H 7.635 0.020 1 116 26 10 A H61 H 6.466 0.050 4 117 26 10 A H62 H 7.567 0.050 4 118 26 10 A C1' C 92.851 0.200 1 119 26 10 A C2 C 152.895 0.200 1 120 26 10 A C8 C 138.998 0.200 1 121 27 11 A H1' H 5.618 0.013 1 122 27 11 A H2 H 7.735 0.058 1 123 27 11 A H2' H 4.454 0.022 1 124 27 11 A H3' H 4.313 0.005 1 125 27 11 A H4' H 4.478 0.003 1 126 27 11 A H5'' H 4.108 0.001 4 127 27 11 A H8 H 7.229 0.012 1 128 27 11 A H61 H 6.257 0.050 4 129 27 11 A H62 H 6.802 0.001 4 130 27 11 A C1' C 93.793 0.200 1 131 27 11 A C2 C 153.910 0.200 1 132 27 11 A C8 C 138.610 0.200 1 133 28 12 G H1 H 10.152 0.021 1 134 28 12 G H1' H 5.285 0.045 1 135 28 12 G H2' H 4.515 0.042 1 136 28 12 G H3' H 4.890 0.012 1 137 28 12 G H4' H 4.427 0.033 1 138 28 12 G H5' H 4.175 0.003 4 139 28 12 G H8 H 7.768 0.031 1 140 28 12 G H21 H 7.584 0.050 4 141 28 12 G H22 H 6.256 0.050 4 142 28 12 G C1' C 91.045 0.020 1 143 28 12 G C2' C 77.190 0.200 1 144 28 12 G C3' C 75.508 0.086 1 145 28 12 G C4' C 84.615 0.200 1 146 28 12 G C8 C 137.691 0.200 1 147 28 12 G N1 N 145.545 0.008 1 148 29 13 A H1' H 5.681 0.016 1 149 29 13 A H2 H 7.568 0.006 1 150 29 13 A H2' H 4.810 0.027 1 151 29 13 A H4' H 4.541 0.004 1 152 29 13 A H5' H 4.252 0.002 4 153 29 13 A H5'' H 4.260 0.003 4 154 29 13 A H8 H 8.061 0.025 1 155 29 13 A C1' C 93.831 0.200 1 156 29 13 A C2 C 153.215 0.200 1 157 29 13 A C8 C 140.843 0.200 1 158 30 14 A H1' H 5.621 0.013 1 159 30 14 A H2 H 7.839 0.014 1 160 30 14 A H2' H 4.498 0.017 1 161 30 14 A H8 H 7.703 0.014 1 162 30 14 A C2 C 154.710 0.200 1 163 30 14 A C8 C 139.169 0.200 1 164 31 15 G H1 H 12.843 0.006 1 165 31 15 G H1' H 5.374 0.015 1 166 31 15 G H2' H 4.200 0.013 1 167 31 15 G H3' H 4.595 0.006 1 168 31 15 G H4' H 4.368 0.008 1 169 31 15 G H5' H 4.463 0.014 4 170 31 15 G H5'' H 4.122 0.012 4 171 31 15 G H8 H 7.683 0.024 1 172 31 15 G H21 H 5.490 0.050 4 173 31 15 G H22 H 6.814 0.050 4 174 31 15 G C1' C 91.859 0.031 1 175 31 15 G C2' C 75.599 0.115 1 176 31 15 G C3' C 72.722 0.026 1 177 31 15 G C4' C 82.448 0.028 1 178 31 15 G C5' C 65.111 0.031 1 179 31 15 G C8 C 136.978 0.200 1 180 32 16 C H1' H 5.721 0.029 1 181 32 16 C H2' H 4.001 0.013 1 182 32 16 C H3' H 4.441 0.006 1 183 32 16 C H4' H 4.331 0.009 1 184 32 16 C H5 H 5.131 0.034 1 185 32 16 C H6 H 7.335 0.031 1 186 32 16 C H41 H 7.637 0.050 4 187 32 16 C H42 H 8.013 0.050 4 188 32 16 C C1' C 94.480 0.035 1 189 32 16 C C2' C 76.547 0.200 1 190 32 16 C C3' C 73.666 0.200 1 191 32 16 C C4' C 82.832 0.011 1 192 32 16 C C5 C 97.690 0.064 1 193 32 16 C C6 C 140.469 0.200 1 194 33 17 C H1' H 5.918 0.035 1 195 33 17 C H2' H 4.344 0.013 1 196 33 17 C H3' H 4.485 0.007 1 197 33 17 C H4' H 4.377 0.034 1 198 33 17 C H5 H 6.136 0.025 1 199 33 17 C H5' H 4.118 0.013 4 200 33 17 C H5'' H 4.025 0.013 4 201 33 17 C H6 H 7.918 0.029 1 202 33 17 C C1' C 90.661 0.107 1 203 33 17 C C2' C 75.461 0.200 1 204 33 17 C C3' C 77.367 0.200 1 205 33 17 C C5 C 99.712 0.012 1 206 33 17 C C5' C 66.918 0.185 1 207 33 17 C C6 C 144.011 0.200 1 208 34 18 C H1' H 5.787 0.015 1 209 34 18 C H2' H 4.096 0.014 1 210 34 18 C H3' H 4.487 0.004 1 211 34 18 C H4' H 4.119 0.010 1 212 34 18 C H5 H 5.915 0.021 1 213 34 18 C H5' H 3.966 0.006 4 214 34 18 C H5'' H 3.881 0.008 4 215 34 18 C H6 H 7.611 0.019 1 216 34 18 C C1' C 90.167 0.047 1 217 34 18 C C2' C 77.323 0.111 1 218 34 18 C C3' C 82.146 0.200 1 219 34 18 C C4' C 85.224 0.041 1 220 34 18 C C5 C 99.388 0.046 1 221 34 18 C C5' C 67.904 0.169 1 222 34 18 C C6 C 143.132 0.200 1 223 35 19 C H1' H 5.453 0.020 1 224 35 19 C H2' H 4.050 0.021 1 225 35 19 C H3' H 4.589 0.005 1 226 35 19 C H4' H 4.184 0.007 1 227 35 19 C H5 H 5.720 0.018 1 228 35 19 C H5' H 3.792 0.008 4 229 35 19 C H6 H 7.532 0.012 1 230 35 19 C C1' C 87.162 0.087 1 231 35 19 C C2' C 76.013 0.093 1 232 35 19 C C3' C 77.220 0.200 1 233 35 19 C C4' C 84.614 0.028 1 234 35 19 C C5 C 98.939 0.050 1 235 35 19 C C5' C 68.236 0.123 1 236 35 19 C C6 C 145.020 0.200 1 237 36 20 G H1 H 12.591 0.007 1 238 36 20 G H1' H 5.430 0.022 1 239 36 20 G H2' H 4.774 0.014 1 240 36 20 G H3' H 4.708 0.003 1 241 36 20 G H4' H 4.502 0.010 1 242 36 20 G H5' H 4.171 0.008 4 243 36 20 G H5'' H 4.061 0.006 4 244 36 20 G H8 H 7.996 0.010 1 245 36 20 G H21 H 5.469 0.050 4 246 36 20 G H22 H 6.327 0.050 4 247 36 20 G C1' C 87.041 0.039 1 248 36 20 G C2' C 74.064 0.074 1 249 36 20 G C3' C 76.844 0.003 1 250 36 20 G C4' C 84.810 0.025 1 251 36 20 G C5' C 68.171 0.166 1 252 36 20 G C8 C 138.416 0.200 1 253 37 21 C H1' H 5.752 0.021 1 254 37 21 C H2' H 3.896 0.018 1 255 37 21 C H3' H 4.066 0.006 1 256 37 21 C H4' H 4.404 0.009 1 257 37 21 C H5 H 4.973 0.026 1 258 37 21 C H6 H 7.247 0.028 1 259 37 21 C H41 H 7.652 0.050 4 260 37 21 C H42 H 8.021 0.050 4 261 37 21 C C1' C 92.831 0.037 1 262 37 21 C C5 C 97.047 0.072 1 263 37 21 C C6 C 141.872 0.200 1 264 38 22 A H1' H 5.929 0.049 1 265 38 22 A H2 H 8.655 0.083 1 266 38 22 A H2' H 4.932 0.050 1 267 38 22 A H3' H 4.533 0.050 1 268 38 22 A H4' H 4.636 0.050 1 269 38 22 A H8 H 8.533 0.030 1 270 38 22 A C1' C 92.917 0.200 1 271 38 22 A C2 C 157.326 0.200 1 272 38 22 A C2' C 75.990 0.200 1 273 38 22 A C3' C 75.990 0.200 1 274 38 22 A C4' C 76.092 0.200 1 275 38 22 A C8 C 141.688 0.200 1 276 39 23 A H1' H 5.569 0.063 1 277 39 23 A H2 H 7.821 0.024 1 278 39 23 A H2' H 4.628 0.004 1 279 39 23 A H3' H 4.247 0.016 1 280 39 23 A H4' H 4.533 0.006 1 281 39 23 A H5' H 4.497 0.003 4 282 39 23 A H5'' H 4.223 0.007 4 283 39 23 A H8 H 7.969 0.032 1 284 39 23 A C1' C 93.148 0.200 1 285 39 23 A C2 C 153.623 0.200 1 286 39 23 A C8 C 140.167 0.200 1 287 40 24 U H1' H 5.564 0.017 1 288 40 24 U H2' H 4.183 0.073 1 289 40 24 U H3 H 13.920 0.016 1 290 40 24 U H5 H 5.722 0.027 1 291 40 24 U H6 H 7.607 0.020 1 292 40 24 U C1' C 93.276 0.200 1 293 40 24 U C2' C 73.285 0.200 1 294 40 24 U C5 C 104.047 0.200 1 295 40 24 U C6 C 141.150 0.200 1 296 41 25 U H1' H 5.575 0.074 1 297 41 25 U H2' H 4.386 0.006 1 298 41 25 U H3 H 13.221 0.096 1 299 41 25 U H5 H 5.559 0.032 1 300 41 25 U H5' H 4.067 0.002 4 301 41 25 U H6 H 7.815 0.012 1 302 41 25 U C1' C 92.582 0.200 1 303 41 25 U C5 C 103.286 0.200 1 304 41 25 U C6 C 142.439 0.200 1 305 42 26 U H1' H 5.597 0.052 1 306 42 26 U H2' H 4.415 0.009 1 307 42 26 U H3 H 13.517 0.053 1 308 42 26 U H3' H 4.530 0.004 1 309 42 26 U H5 H 5.545 0.017 1 310 42 26 U H6 H 8.011 0.019 1 311 42 26 U C5 C 102.939 0.200 1 312 42 26 U C6 C 142.788 0.200 1 313 43 27 C H1' H 5.522 0.010 1 314 43 27 C H2' H 4.309 0.009 1 315 43 27 C H3' H 4.461 0.006 1 316 43 27 C H4' H 4.449 0.007 1 317 43 27 C H5 H 5.599 0.065 1 318 43 27 C H6 H 7.877 0.009 1 319 43 27 C H41 H 7.686 0.050 4 320 43 27 C H42 H 8.098 0.004 4 321 43 27 C C1' C 93.889 0.012 1 322 43 27 C C2' C 75.650 0.200 1 323 43 27 C C3' C 72.319 0.200 1 324 43 27 C C4' C 81.955 0.200 1 325 43 27 C C5 C 97.320 0.017 1 326 43 27 C C6 C 143.379 0.200 1 327 43 27 C N3 N 197.473 0.300 1 328 44 28 C H1' H 5.438 0.012 1 329 44 28 C H2' H 4.352 0.065 1 330 44 28 C H5 H 5.436 0.078 1 331 44 28 C H6 H 7.797 0.005 1 332 44 28 C H41 H 7.574 0.050 4 333 44 28 C H42 H 8.122 0.050 4 334 44 28 C C2' C 75.372 0.003 1 335 44 28 C C6 C 141.493 0.200 1 336 44 28 C N3 N 196.457 0.300 1 337 45 29 C H1' H 5.458 0.016 1 338 45 29 C H2' H 4.403 0.005 1 339 45 29 C H5 H 5.400 0.123 1 340 45 29 C H6 H 7.826 0.005 1 341 45 29 C H41 H 7.563 0.050 4 342 45 29 C H42 H 8.120 0.050 4 343 45 29 C C6 C 141.722 0.200 1 344 45 29 C N3 N 196.422 0.300 1 345 46 30 C H1' H 5.443 0.020 1 346 46 30 C H2' H 4.539 0.008 1 347 46 30 C H3' H 4.614 0.004 1 348 46 30 C H5 H 5.502 0.077 1 349 46 30 C H6 H 7.794 0.029 1 350 46 30 C H41 H 7.558 0.050 4 351 46 30 C H42 H 8.092 0.004 4 352 46 30 C C2' C 75.381 0.200 1 353 46 30 C C3' C 72.259 0.200 1 354 46 30 C C5 C 97.774 0.200 1 355 46 30 C C6 C 142.772 0.200 1 356 46 30 C N3 N 195.670 0.300 1 357 47 31 A H1' H 5.938 0.027 1 358 47 31 A H2 H 7.338 0.078 1 359 47 31 A H2' H 4.483 0.010 1 360 47 31 A H8 H 8.136 0.034 1 361 47 31 A H61 H 6.279 0.002 4 362 47 31 A H62 H 7.592 0.050 4 363 47 31 A C2 C 153.250 0.200 1 364 47 31 A C8 C 139.824 0.200 1 365 48 32 U H1' H 5.516 0.062 1 366 48 32 U H2' H 4.370 0.027 1 367 48 32 U H3 H 13.878 0.139 1 368 48 32 U H5 H 5.032 0.025 1 369 48 32 U H6 H 7.722 0.039 1 370 48 32 U C5 C 102.958 0.200 1 371 48 32 U C6 C 141.859 0.200 1 372 49 33 C H1' H 5.599 0.008 1 373 49 33 C H2' H 4.215 0.010 1 374 49 33 C H3' H 4.482 0.007 1 375 49 33 C H4' H 4.424 0.006 1 376 49 33 C H5 H 5.595 0.002 1 377 49 33 C H6 H 7.859 0.029 1 378 49 33 C H41 H 7.841 0.050 4 379 49 33 C H42 H 8.102 0.009 4 380 49 33 C C1' C 94.142 0.065 1 381 49 33 C C2' C 75.724 0.200 1 382 49 33 C C3' C 72.092 0.200 1 383 49 33 C C4' C 81.942 0.200 1 384 49 33 C C5 C 97.337 0.200 1 385 49 33 C C6 C 142.018 0.200 1 386 49 33 C N3 N 197.597 0.300 1 387 50 34 C H1' H 5.760 0.018 1 388 50 34 C H2' H 4.006 0.006 1 389 50 34 C H3' H 4.191 0.007 1 390 50 34 C H4' H 4.185 0.009 1 391 50 34 C H5 H 5.480 0.056 1 392 50 34 C H6 H 7.662 0.034 1 393 50 34 C C1' C 92.881 0.005 1 394 50 34 C C2' C 77.447 0.072 1 395 50 34 C C3' C 69.715 0.200 1 396 50 34 C C4' C 83.694 0.054 1 397 50 34 C C6 C 142.164 0.200 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 5 '17,19,20' '33,34,36,37' 50 '60,62,63' '77,78' '88,89' '96,97' '104,105' '113,114,116,117' '126,128,129,138' '140,141' '152,153' '169,170,172,173' '186,187' '199,200' '213,214' 228 '242,243,245,246' '259,260' '281,282' 300 '319,320' '332,333' '341,342' '350,351' '361,362' '378,379' stop_ save_