data_19039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of domain 5 from Azotobacter vinelandii Intron 5 at pH 7.8 ; _BMRB_accession_number 19039 _BMRB_flat_file_name bmr19039.str _Entry_type original _Submission_date 2013-02-15 _Accession_date 2013-02-15 _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 Pechlaner Maria . . 2 Donghi Daniela . . 3 Zelenay Veronika . . 4 Sigel 'Roland K. O.' 'K. O.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 6 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 569 "13C chemical shifts" 216 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 original author . stop_ _Original_release_date 2014-02-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Acid-base equilibria near neutral pH in the catalytic triad and the bulge of domain 5 of a bacterial group II intron' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pechlaner Maria . . 2 Donghi Daniela . . 3 Zelenay Veronika . . 4 Sigel 'Roland K. O.' 'K. O.' . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'domain 5 from Azotobacter vinelandii Intron 5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (35-MER)' $RNA_(35-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_RNA_(35-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(35-MER) _Molecular_mass 11268.784 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GGAGCCGUAUGCGGUAGUUC CGCACGUACGGAUCU ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 G 5 C 6 C 7 G 8 U 9 A 10 U 11 G 12 C 13 G 14 G 15 U 16 A 17 G 18 U 19 U 20 C 21 C 22 G 23 C 24 A 25 C 26 G 27 U 28 A 29 C 30 G 31 G 32 A 33 U 34 C 35 U 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 $RNA_(35-MER) 'Azotobacter vinelandii' 354 Bacteria . Azotobacter vinelandii stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $RNA_(35-MER) 'cell free synthesis' . . . . 'double-stranded DNA template' . 'the sequence occurs naturally as part of Intron 5 from A.vinelandii and was transcribed in vitro using T7 RNA polymerase from a dsDNA template' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AvD5_wt_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(35-MER) . mM 0.5 1 'natural abundance' 'potassium chloride' 60 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' stop_ save_ save_AvD5_wt_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(35-MER) . mM 0.5 1 'natural abundance' 'potassium chloride' 60 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' stop_ save_ save_AvD5_lab_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(35-MER) . mM 0.5 1 '[100% 13C; 100% 15N]' 'potassium chloride' 60 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' stop_ save_ save_AvD5_lab_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(35-MER) . mM 0.5 1 '[100% 13C; 100% 15N]' 'potassium chloride' 60 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' stop_ save_ save_AvD5_deut_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RNA_(35-MER) . mM 0.5 1 '[3',4',5',5'',5]-100% 2D' 'potassium chloride' 60 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0.a loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_CURVES _Saveframe_category software _Name CURVES _Version . loop_ _Vendor _Address _Electronic_address Lavery . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV-700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'TXI z-axis pulsed field gradient CryoProbe' save_ save_AV-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TCI z-gradient Cryoprobe' save_ save_AV-500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details '5 mm QNP CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_wt_d2o save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_deut_d2o save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_wt_h2o save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $AvD5_wt_d2o save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AvD5_lab_h2o save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $AvD5_lab_d2o save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $AvD5_lab_d2o save_ save_2D_JNN_HNN_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN HNN COSY' _Sample_label $AvD5_lab_h2o save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_wt_d2o save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_wt_d2o save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_wt_h2o save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AvD5_wt_h2o save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $AvD5_lab_d2o save_ save_2D_1H-13C_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $AvD5_lab_d2o save_ save_2D_1H-13C_HSQC_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $AvD5_lab_d2o save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AvD5_lab_h2o save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AvD5_lab_h2o save_ save_2D_JNN_HNN_COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN HNN COSY' _Sample_label $AvD5_lab_h2o save_ save_2D_JNN_HNN_COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN HNN COSY' _Sample_label $AvD5_lab_h2o save_ ####################### # Sample conditions # ####################### save_300K_d2o_pH7.8 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pD 7.8 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_275K_h2o_pH7.8 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 7.8 . pH pressure 1 . atm temperature 275 . K stop_ save_ save_300K_d2o_pH5.2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pD 5.2 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_300K_d2o_pH6.7 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pD 6.7 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_275K_h2o_pH5.2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 5.2 . pH pressure 1 . atm temperature 275 . K stop_ save_ save_275K_h2o_pH6.7 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 6.7 . pH pressure 1 . atm temperature 275 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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_chem_shifts_pH7.8_300K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $AvD5_wt_d2o $AvD5_lab_d2o stop_ _Sample_conditions_label $300K_d2o_pH7.8 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (35-MER)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 G H1' H 5.849 0.005 1 2 1 1 G H2' H 4.908 0.005 1 3 1 1 G H8 H 8.157 0.005 1 4 1 1 G C8 C 139.781 0.050 1 5 2 2 G H1' H 5.761 0.005 1 6 2 2 G H2' H 4.674 0.005 1 7 2 2 G H8 H 7.638 0.005 1 8 2 2 G C8 C 137.420 0.050 1 9 3 3 A H1' H 5.927 0.005 1 10 3 3 A H2 H 7.588 0.005 1 11 3 3 A H8 H 7.813 0.005 1 12 3 3 A C2 C 153.861 0.050 1 13 3 3 A C8 C 139.555 0.050 1 14 4 4 G H1' H 5.759 0.005 1 15 4 4 G H8 H 7.684 0.005 1 16 5 5 C H1' H 5.534 0.005 1 17 5 5 C H2' H 4.326 0.005 1 18 5 5 C H5 H 5.186 0.005 1 19 5 5 C H6 H 7.539 0.005 1 20 6 6 C H1' H 5.419 0.005 1 21 6 6 C H2' H 4.530 0.005 1 22 6 6 C H5 H 5.412 0.005 1 23 6 6 C H6 H 7.746 0.005 1 24 6 6 C C6 C 140.892 0.050 1 25 7 7 G H1' H 5.657 0.005 1 26 7 7 G H2' H 4.467 0.005 1 27 7 7 G H8 H 7.478 0.005 1 28 7 7 G C8 C 136.225 0.050 1 29 8 8 U H1' H 5.536 0.005 1 30 8 8 U H2' H 4.537 0.005 1 31 8 8 U H5 H 5.087 0.005 1 32 8 8 U H6 H 7.705 0.005 1 33 8 8 U C6 C 141.451 0.050 1 34 9 9 A H1' H 6.009 0.005 1 35 9 9 A H2 H 7.283 0.005 1 36 9 9 A H2' H 4.504 0.005 1 37 9 9 A H8 H 8.049 0.005 1 38 9 9 A C2 C 153.789 0.050 1 39 9 9 A C8 C 139.688 0.050 1 40 10 10 U H1' H 5.543 0.005 1 41 10 10 U H2' H 4.254 0.005 1 42 10 10 U H5 H 5.387 0.005 1 43 10 10 U H6 H 7.520 0.005 1 44 10 10 U C6 C 141.153 0.050 1 45 11 11 G H1' H 5.723 0.005 1 46 11 11 G H2' H 4.605 0.005 1 47 11 11 G H8 H 7.861 0.005 1 48 11 11 G C8 C 137.797 0.050 1 49 12 12 C H1' H 5.478 0.005 1 50 12 12 C H2' H 4.489 0.005 1 51 12 12 C H5 H 5.177 0.005 1 52 12 12 C H6 H 7.637 0.005 1 53 12 12 C C6 C 140.924 0.050 1 54 13 13 G H1' H 5.703 0.005 1 55 13 13 G H2' H 4.594 0.005 1 56 13 13 G H8 H 7.517 0.005 1 57 13 13 G C8 C 136.182 0.050 1 58 14 14 G H1' H 5.664 0.005 1 59 14 14 G H2' H 4.520 0.005 1 60 14 14 G H8 H 7.062 0.005 1 61 14 14 G C8 C 135.674 0.050 1 62 15 15 U H1' H 5.452 0.005 1 63 15 15 U H2' H 4.356 0.005 1 64 15 15 U H5 H 5.332 0.005 1 65 15 15 U H6 H 7.497 0.005 1 66 15 15 U C6 C 140.479 0.050 1 67 16 16 A H1' H 5.687 0.005 1 68 16 16 A H2 H 7.839 0.005 1 69 16 16 A H2' H 4.579 0.005 1 70 16 16 A H8 H 8.106 0.005 1 71 16 16 A C2 C 155.363 0.050 1 72 16 16 A C8 C 140.700 0.050 1 73 17 17 G H1' H 5.557 0.005 1 74 17 17 G H2' H 4.585 0.005 1 75 17 17 G H8 H 7.749 0.005 1 76 17 17 G C8 C 139.820 0.050 1 77 18 18 U H1' H 6.058 0.005 1 78 18 18 U H2' H 4.437 0.005 1 79 18 18 U H5 H 5.924 0.005 1 80 18 18 U H6 H 7.819 0.005 1 81 18 18 U C6 C 143.752 0.050 1 82 19 19 U H1' H 5.743 0.005 1 83 19 19 U H2' H 4.455 0.005 1 84 19 19 U H5 H 5.844 0.005 1 85 19 19 U H6 H 7.843 0.005 1 86 19 19 U C6 C 143.801 0.050 1 87 20 20 C H1' H 5.596 0.005 1 88 20 20 C H2' H 4.439 0.005 1 89 20 20 C H5 H 5.854 0.005 1 90 20 20 C H6 H 7.950 0.005 1 91 20 20 C C6 C 142.447 0.050 1 92 21 21 C H1' H 5.509 0.005 1 93 21 21 C H2' H 4.581 0.005 1 94 21 21 C H5 H 5.588 0.005 1 95 21 21 C H6 H 7.705 0.005 1 96 21 21 C C6 C 141.088 0.050 1 97 22 22 G H1' H 5.677 0.005 1 98 22 22 G H2' H 4.495 0.005 1 99 22 22 G H8 H 7.554 0.005 1 100 22 22 G C8 C 136.021 0.050 1 101 23 23 C H1' H 5.402 0.005 1 102 23 23 C H2' H 4.381 0.005 1 103 23 23 C H5 H 5.171 0.005 1 104 23 23 C H6 H 7.465 0.005 1 105 23 23 C C6 C 140.349 0.050 1 106 24 24 A H1' H 5.848 0.005 1 107 24 24 A H2 H 7.146 0.005 1 108 24 24 A H2' H 4.193 0.005 1 109 24 24 A H8 H 7.919 0.005 1 110 24 24 A C2 C 154.033 0.050 1 111 24 24 A C8 C 139.584 0.050 1 112 25 25 C H1' H 5.551 0.005 1 113 25 25 C H2' H 4.083 0.005 1 114 25 25 C H5 H 5.381 0.005 1 115 25 25 C H6 H 7.403 0.005 1 116 25 25 C C6 C 141.839 0.050 1 117 26 26 G H1' H 5.627 0.005 1 118 26 26 G H2' H 4.711 0.005 1 119 26 26 G H8 H 7.836 0.005 1 120 26 26 G C8 C 139.066 0.050 1 121 27 27 U H1' H 5.665 0.005 1 122 27 27 U H2' H 4.519 0.005 1 123 27 27 U H5 H 5.582 0.005 1 124 27 27 U H6 H 7.846 0.005 1 125 27 27 U C6 C 142.162 0.050 1 126 28 28 A H1' H 6.021 0.005 1 127 28 28 A H2 H 7.233 0.005 1 128 28 28 A H2' H 4.567 0.005 1 129 28 28 A H8 H 8.254 0.005 1 130 28 28 A C2 C 153.394 0.050 1 131 28 28 A C8 C 140.061 0.050 1 132 29 29 C H1' H 5.411 0.005 1 133 29 29 C H2' H 4.434 0.005 1 134 29 29 C H5 H 5.173 0.005 1 135 29 29 C H6 H 7.454 0.005 1 136 29 29 C C6 C 140.344 0.050 1 137 30 30 G H1' H 5.668 0.005 1 138 30 30 G H2' H 4.592 0.005 1 139 30 30 G H8 H 7.425 0.005 1 140 30 30 G C8 C 136.026 0.050 1 141 31 31 G H1' H 5.660 0.005 1 142 31 31 G H2' H 4.312 0.005 1 143 31 31 G H8 H 7.255 0.005 1 144 31 31 G C8 C 136.416 0.050 1 145 32 32 A H1' H 6.054 0.005 1 146 32 32 A H2 H 8.098 0.005 1 147 32 32 A H2' H 4.662 0.005 1 148 32 32 A H8 H 7.956 0.005 1 149 32 32 A C2 C 154.619 0.050 1 150 32 32 A C8 C 139.689 0.050 1 151 33 33 U H1' H 5.280 0.005 1 152 33 33 U H2' H 4.283 0.005 1 153 33 33 U H5 H 5.296 0.005 1 154 33 33 U H6 H 7.266 0.005 1 155 33 33 U C6 C 141.056 0.050 1 156 34 34 C H1' H 5.652 0.005 1 157 34 34 C H2' H 4.333 0.005 1 158 34 34 C H5 H 5.573 0.005 1 159 34 34 C H6 H 7.787 0.005 1 160 34 34 C C6 C 141.585 0.050 1 161 35 35 U H1' H 5.721 0.005 1 162 35 35 U H2' H 3.999 0.005 1 163 35 35 U H5 H 5.623 0.005 1 164 35 35 U H6 H 7.760 0.005 1 165 35 35 U C6 C 142.110 0.050 1 stop_ save_ save_chem_shifts_pH5.2_300K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $AvD5_wt_d2o $AvD5_lab_d2o stop_ _Sample_conditions_label $300K_d2o_pH5.2 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (35-MER)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 G H1' H 5.865 0.005 1 2 1 1 G H2' H 4.921 0.005 1 3 1 1 G H8 H 8.114 0.005 1 4 1 1 G C8 C 139.523 0.050 1 5 2 2 G H1' H 5.756 0.005 1 6 2 2 G H2' H 4.676 0.005 1 7 2 2 G H8 H 7.655 0.005 1 8 2 2 G C8 C 137.148 0.050 1 9 3 3 A H1' H 6.005 0.005 1 10 3 3 A H2 H 7.588 0.005 1 11 3 3 A H2' H 4.990 0.005 1 12 3 3 A H3' H 4.803 0.005 1 13 3 3 A H8 H 7.922 0.005 1 14 3 3 A C2 C 153.757 0.050 1 15 3 3 A C8 C 139.586 0.050 1 16 4 4 G H1' H 5.943 0.005 1 17 4 4 G H2' H 4.633 0.005 1 18 4 4 G H8 H 7.723 0.005 1 19 4 4 G C8 C 138.995 0.050 1 20 5 5 C H1' H 5.668 0.005 1 21 5 5 C H2' H 4.308 0.005 1 22 5 5 C H5 H 5.144 0.005 1 23 5 5 C H6 H 7.750 0.005 1 24 5 5 C C6 C 141.524 0.050 1 25 6 6 C H1' H 5.437 0.005 1 26 6 6 C H2' H 4.550 0.005 1 27 6 6 C H5 H 5.404 0.005 1 28 6 6 C H6 H 7.689 0.005 1 29 6 6 C C6 C 140.855 0.050 1 30 7 7 G H1' H 5.675 0.005 1 31 7 7 G H2' H 4.495 0.005 1 32 7 7 G H8 H 7.565 0.005 1 33 7 7 G C8 C 136.512 0.050 1 34 8 8 U H5 H 5.087 0.005 1 35 8 8 U H6 H 7.663 0.005 1 36 8 8 U C6 C 141.907 0.050 1 37 9 9 A H1' H 6.024 0.005 1 38 9 9 A H2' H 4.649 0.005 1 39 10 10 U H1' H 5.353 0.005 1 40 10 10 U H2' H 4.384 0.005 1 41 10 10 U H5 H 5.393 0.005 1 42 10 10 U H6 H 7.603 0.005 1 43 10 10 U C6 C 140.829 0.050 1 44 11 11 G H1' H 5.737 0.005 1 45 11 11 G H2' H 4.537 0.005 1 46 11 11 G H8 H 7.736 0.005 1 47 11 11 G C8 C 136.620 0.050 1 48 12 12 C H1' H 5.453 0.005 1 49 12 12 C H2' H 4.456 0.005 1 50 12 12 C H5 H 5.210 0.005 1 51 12 12 C H6 H 7.625 0.005 1 52 12 12 C C6 C 140.629 0.050 1 53 13 13 G H1' H 5.688 0.005 1 54 13 13 G H2' H 4.579 0.005 1 55 13 13 G H8 H 7.607 0.005 1 56 13 13 G C8 C 136.165 0.050 1 57 14 14 G H1' H 5.666 0.005 1 58 14 14 G H2' H 4.511 0.005 1 59 14 14 G H8 H 7.155 0.005 1 60 14 14 G C8 C 135.973 0.050 1 61 15 15 U H1' H 5.582 0.005 1 62 15 15 U H2' H 4.376 0.005 1 63 15 15 U H5 H 5.456 0.005 1 64 15 15 U H6 H 7.585 0.005 1 65 15 15 U C6 C 141.408 0.050 1 66 16 16 A H1' H 5.752 0.005 1 67 16 16 A H2 H 7.964 0.005 1 68 16 16 A H2' H 4.589 0.005 1 69 16 16 A H8 H 8.210 0.005 1 70 16 16 A C2 C 152.143 0.050 1 71 16 16 A C8 C 142.236 0.050 1 72 17 17 G H1' H 5.596 0.005 1 73 17 17 G H2' H 4.666 0.005 1 74 17 17 G H8 H 7.747 0.005 1 75 17 17 G C8 C 140.231 0.050 1 76 18 18 U H1' H 6.021 0.005 1 77 18 18 U H2' H 4.431 0.005 1 78 18 18 U H5 H 5.906 0.005 1 79 18 18 U H6 H 7.808 0.005 1 80 18 18 U C6 C 143.906 0.050 1 81 19 19 U H1' H 5.782 0.005 1 82 19 19 U H2' H 4.473 0.005 1 83 19 19 U H5 H 5.872 0.005 1 84 19 19 U H6 H 7.865 0.005 1 85 19 19 U C6 C 143.922 0.050 1 86 20 20 C H1' H 5.596 0.005 1 87 20 20 C H2' H 4.457 0.005 1 88 20 20 C H5 H 5.881 0.005 1 89 20 20 C H6 H 7.960 0.005 1 90 20 20 C C6 C 142.692 0.050 1 91 21 21 C H1' H 5.516 0.005 1 92 21 21 C H2' H 4.454 0.005 1 93 21 21 C H6 H 7.748 0.005 1 94 21 21 C C6 C 141.191 0.050 1 95 22 22 G C8 C 136.228 0.050 1 96 26 26 G C8 C 139.074 0.050 1 97 27 27 U H2' H 4.473 0.005 1 98 28 28 A H1' H 5.915 0.005 1 99 28 28 A H2' H 4.603 0.005 1 100 28 28 A H8 H 8.284 0.005 1 101 28 28 A C8 C 140.828 0.050 1 102 29 29 C H1' H 5.476 0.005 1 103 29 29 C H2' H 4.392 0.005 1 104 29 29 C H5 H 5.202 0.005 1 105 29 29 C H6 H 7.494 0.005 1 106 29 29 C C6 C 140.461 0.050 1 107 30 30 G H1' H 5.720 0.005 1 108 30 30 G H2' H 4.644 0.005 1 109 30 30 G H8 H 7.586 0.005 1 110 31 31 G H1' H 5.721 0.005 1 111 31 31 G H2' H 4.611 0.005 1 112 31 31 G H8 H 7.286 0.005 1 113 31 31 G C8 C 136.562 0.050 1 114 32 32 A H1' H 6.024 0.005 1 115 32 32 A H2 H 8.216 0.005 1 116 32 32 A H2' H 4.526 0.005 1 117 32 32 A H8 H 8.001 0.005 1 118 32 32 A C2 C 147.130 0.050 1 119 32 32 A C8 C 142.495 0.050 1 120 33 33 U H1' H 5.596 0.005 1 121 33 33 U H2' H 4.358 0.005 1 122 33 33 U H5 H 5.147 0.005 1 123 33 33 U H6 H 7.773 0.005 1 124 33 33 U C6 C 142.365 0.050 1 125 34 34 C H1' H 5.642 0.005 1 126 34 34 C H2' H 4.312 0.005 1 127 34 34 C H5 H 5.573 0.005 1 128 34 34 C H6 H 7.796 0.005 1 129 34 34 C C6 C 141.673 0.050 1 130 35 35 U H1' H 5.701 0.005 1 131 35 35 U H2' H 3.982 0.005 1 132 35 35 U H5 H 5.589 0.005 1 133 35 35 U H6 H 7.764 0.005 1 stop_ save_ save_chem_shifts_pH6.7_300K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $AvD5_wt_d2o $AvD5_lab_d2o stop_ _Sample_conditions_label $300K_d2o_pH6.7 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (35-MER)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 G H1' H 5.876 0.005 1 2 1 1 G H2' H 4.935 0.005 1 3 1 1 G H3' H 4.583 0.005 1 4 1 1 G H4' H 4.559 0.005 1 5 1 1 G H5' H 4.410 0.005 1 6 1 1 G H5'' H 4.284 0.005 1 7 1 1 G H8 H 8.140 0.005 1 8 1 1 G C1' C 91.929 0.050 1 9 1 1 G C2' C 75.459 0.050 1 10 1 1 G C3' C 72.977 0.050 1 11 1 1 G C5' C 67.356 0.050 1 12 1 1 G C8 C 139.670 0.050 1 13 1 1 G N7 N 233.286 0.050 1 14 2 2 G H1' H 5.780 0.005 1 15 2 2 G H2' H 4.683 0.005 1 16 2 2 G H3' H 4.626 0.005 1 17 2 2 G H4' H 4.557 0.005 1 18 2 2 G H5'' H 4.243 0.005 1 19 2 2 G H8 H 7.653 0.005 1 20 2 2 G C8 C 137.308 0.050 1 21 2 2 G N7 N 234.198 0.050 1 22 3 3 A H2 H 7.595 0.005 1 23 3 3 A C2 C 153.868 0.050 1 24 3 3 A C8 C 139.599 0.050 1 25 5 5 C H1' H 5.580 0.005 1 26 5 5 C H2' H 4.327 0.005 1 27 5 5 C H5 H 5.176 0.005 1 28 5 5 C H6 H 7.523 0.005 1 29 5 5 C C2' C 75.438 0.050 1 30 6 6 C H1' H 5.432 0.005 1 31 6 6 C H2' H 4.545 0.005 1 32 6 6 C H3' H 4.386 0.005 1 33 6 6 C H4' H 4.399 0.005 1 34 6 6 C H5 H 5.417 0.005 1 35 6 6 C H5' H 4.526 0.005 1 36 6 6 C H5'' H 4.084 0.005 1 37 6 6 C H6 H 7.740 0.005 1 38 6 6 C C1' C 93.940 0.050 1 39 6 6 C C2' C 75.363 0.050 1 40 6 6 C C4' C 81.894 0.050 1 41 6 6 C C5 C 97.638 0.050 1 42 6 6 C C5' C 64.500 0.050 1 43 6 6 C C6 C 140.863 0.050 1 44 7 7 G H1' H 5.668 0.005 1 45 7 7 G H2' H 4.479 0.005 1 46 7 7 G H3' H 4.507 0.005 1 47 7 7 G H4' H 4.446 0.005 1 48 7 7 G H5'' H 4.088 0.005 1 49 7 7 G H8 H 7.501 0.005 1 50 7 7 G C1' C 93.034 0.050 1 51 7 7 G C8 C 136.263 0.050 1 52 7 7 G N7 N 235.183 0.050 1 53 8 8 U H1' H 5.564 0.005 1 54 8 8 U H2' H 4.541 0.005 1 55 8 8 U H3' H 4.585 0.005 1 56 8 8 U H4' H 4.456 0.005 1 57 8 8 U H5 H 5.097 0.005 1 58 8 8 U H5'' H 4.119 0.005 1 59 8 8 U H6 H 7.710 0.005 1 60 8 8 U C1' C 93.314 0.050 1 61 8 8 U C5 C 102.854 0.050 1 62 8 8 U C5' C 64.568 0.050 1 63 8 8 U C6 C 141.500 0.050 1 64 9 9 A H1' H 6.019 0.005 1 65 9 9 A H2 H 7.334 0.005 1 66 9 9 A H2' H 4.533 0.005 1 67 9 9 A H3' H 4.562 0.005 1 68 9 9 A H4' H 4.527 0.005 1 69 9 9 A H5' H 4.557 0.005 1 70 9 9 A H5'' H 4.179 0.005 1 71 9 9 A H8 H 8.099 0.005 1 72 9 9 A C1' C 92.928 0.050 1 73 9 9 A C2 C 153.263 0.050 1 74 9 9 A C5' C 65.413 0.050 1 75 9 9 A C8 C 139.936 0.050 1 76 9 9 A N7 N 232.122 0.050 1 77 10 10 U H1' H 5.479 0.005 1 78 10 10 U H2' H 4.293 0.005 1 79 10 10 U H3' H 4.588 0.005 1 80 10 10 U H4' H 4.403 0.005 1 81 10 10 U H5 H 5.393 0.005 1 82 10 10 U H5'' H 4.106 0.005 1 83 10 10 U H6 H 7.544 0.005 1 84 10 10 U C1' C 92.529 0.050 1 85 10 10 U C2' C 75.609 0.050 1 86 10 10 U C3' C 73.210 0.050 1 87 10 10 U C4' C 82.879 0.050 1 88 10 10 U C5 C 104.298 0.050 1 89 10 10 U C5' C 64.904 0.050 1 90 10 10 U C6 C 141.004 0.050 1 91 11 11 G H1' H 5.733 0.005 1 92 11 11 G H2' H 4.578 0.005 1 93 11 11 G H3' H 4.521 0.005 1 94 11 11 G H4' H 4.476 0.005 1 95 11 11 G H5' H 4.419 0.005 1 96 11 11 G H5'' H 4.162 0.005 1 97 11 11 G H8 H 7.829 0.005 1 98 11 11 G C1' C 92.883 0.050 1 99 11 11 G C5' C 66.116 0.050 1 100 11 11 G C8 C 137.551 0.050 1 101 11 11 G N7 N 232.687 0.050 1 102 12 12 C H1' H 5.476 0.005 1 103 12 12 C H2' H 4.495 0.005 1 104 12 12 C H3' H 4.509 0.005 1 105 12 12 C H4' H 4.417 0.005 1 106 12 12 C H5 H 5.187 0.005 1 107 12 12 C H5' H 4.485 0.005 1 108 12 12 C H5'' H 4.116 0.005 1 109 12 12 C H6 H 7.645 0.005 1 110 12 12 C C1' C 93.599 0.050 1 111 12 12 C C2' C 75.471 0.050 1 112 12 12 C C5 C 97.444 0.050 1 113 12 12 C C5' C 64.665 0.050 1 114 12 12 C C6 C 140.886 0.050 1 115 13 13 G H1' H 5.706 0.005 1 116 13 13 G H2' H 4.596 0.005 1 117 13 13 G H3' H 4.562 0.005 1 118 13 13 G H4' H 4.439 0.005 1 119 13 13 G H5'' H 4.105 0.005 1 120 13 13 G H8 H 7.521 0.005 1 121 13 13 G C1' C 92.721 0.050 1 122 13 13 G C8 C 136.171 0.050 1 123 13 13 G N7 N 235.001 0.050 1 124 14 14 G H1' H 5.673 0.005 1 125 14 14 G H2' H 4.523 0.005 1 126 14 14 G H3' H 4.276 0.005 1 127 14 14 G H4' H 4.438 0.005 1 128 14 14 G H5' H 4.431 0.005 1 129 14 14 G H5'' H 4.034 0.005 1 130 14 14 G H8 H 7.072 0.005 1 131 14 14 G C1' C 92.832 0.050 1 132 14 14 G C3' C 73.042 0.050 1 133 14 14 G C5' C 65.657 0.050 1 134 14 14 G C8 C 135.714 0.050 1 135 14 14 G N7 N 236.279 0.050 1 136 15 15 U H1' H 5.473 0.005 1 137 15 15 U H2' H 4.366 0.005 1 138 15 15 U H3' H 4.449 0.005 1 139 15 15 U H4' H 4.354 0.005 1 140 15 15 U H5 H 5.353 0.005 1 141 15 15 U H5' H 4.357 0.005 1 142 15 15 U H5'' H 4.047 0.005 1 143 15 15 U H6 H 7.510 0.005 1 144 15 15 U C1' C 93.291 0.050 1 145 15 15 U C2' C 75.412 0.050 1 146 15 15 U C3' C 73.041 0.050 1 147 15 15 U C4' C 82.971 0.050 1 148 15 15 U C5 C 104.195 0.050 1 149 15 15 U C5' C 64.802 0.050 1 150 15 15 U C6 C 140.576 0.050 1 151 16 16 A H1' H 5.704 0.005 1 152 16 16 A H2 H 7.856 0.005 1 153 16 16 A H2' H 4.591 0.005 1 154 16 16 A H3' H 4.560 0.005 1 155 16 16 A H4' H 4.391 0.005 1 156 16 16 A H5' H 4.296 0.005 1 157 16 16 A H5'' H 4.047 0.005 1 158 16 16 A H8 H 8.120 0.005 1 159 16 16 A C1' C 91.776 0.050 1 160 16 16 A C2 C 155.299 0.050 1 161 16 16 A C2' C 75.467 0.050 1 162 16 16 A C3' C 73.809 0.050 1 163 16 16 A C4' C 83.705 0.050 1 164 16 16 A C5' C 66.362 0.050 1 165 16 16 A C8 C 140.774 0.050 1 166 16 16 A N1 N 225.185 0.050 1 167 16 16 A N7 N 231.661 0.050 1 168 17 17 G H1' H 5.568 0.005 1 169 17 17 G H2' H 4.595 0.005 1 170 17 17 G H3' H 4.682 0.005 1 171 17 17 G H4' H 4.436 0.005 1 172 17 17 G H5' H 4.192 0.005 1 173 17 17 G H5'' H 4.044 0.005 1 174 17 17 G H8 H 7.759 0.005 1 175 17 17 G C1' C 89.631 0.050 1 176 17 17 G C2' C 76.266 0.050 1 177 17 17 G C3' C 78.288 0.050 1 178 17 17 G C4' C 85.705 0.050 1 179 17 17 G C5' C 67.710 0.050 1 180 17 17 G C8 C 139.860 0.050 1 181 17 17 G N7 N 236.088 0.050 1 182 18 18 U H1' H 6.063 0.005 1 183 18 18 U H2' H 4.445 0.005 1 184 18 18 U H4' H 4.551 0.005 1 185 18 18 U H5 H 5.931 0.005 1 186 18 18 U H5' H 4.214 0.005 1 187 18 18 U H5'' H 4.168 0.005 1 188 18 18 U H6 H 7.829 0.005 1 189 18 18 U C1' C 90.127 0.050 1 190 18 18 U C2' C 75.951 0.050 1 191 18 18 U C3' C 77.927 0.050 1 192 18 18 U C4' C 85.296 0.050 1 193 18 18 U C5 C 106.003 0.050 1 194 18 18 U C5' C 68.299 0.050 1 195 18 18 U C6 C 143.775 0.050 1 196 19 19 U H1' H 5.763 0.005 1 197 19 19 U H2' H 4.469 0.005 1 198 19 19 U H3' H 4.545 0.005 1 199 19 19 U H4' H 4.533 0.005 1 200 19 19 U H5 H 5.859 0.005 1 201 19 19 U H5' H 4.303 0.005 1 202 19 19 U H5'' H 4.252 0.005 1 203 19 19 U H6 H 7.855 0.005 1 204 19 19 U C1' C 92.809 0.050 1 205 19 19 U C2' C 75.128 0.050 1 206 19 19 U C3' C 72.517 0.050 1 207 19 19 U C4' C 83.888 0.050 1 208 19 19 U C5 C 104.508 0.050 1 209 19 19 U C5' C 68.135 0.050 1 210 19 19 U C6 C 143.849 0.050 1 211 20 20 C H1' H 5.605 0.005 1 212 20 20 C H2' H 4.449 0.005 1 213 20 20 C H3' H 4.485 0.005 1 214 20 20 C H4' H 4.471 0.005 1 215 20 20 C H5 H 5.868 0.005 1 216 20 20 C H5' H 4.530 0.005 1 217 20 20 C H5'' H 4.215 0.005 1 218 20 20 C H6 H 7.963 0.005 1 219 20 20 C C1' C 93.668 0.050 1 220 20 20 C C2' C 75.624 0.050 1 221 20 20 C C5 C 98.100 0.050 1 222 20 20 C C5' C 66.123 0.050 1 223 20 20 C C6 C 142.456 0.050 1 224 21 21 C H1' H 5.520 0.005 1 225 21 21 C H2' H 4.587 0.005 1 226 21 21 C H3' H 4.466 0.005 1 227 21 21 C H4' H 4.467 0.005 1 228 21 21 C H5 H 5.598 0.005 1 229 21 21 C H5' H 4.496 0.005 1 230 21 21 C H5'' H 4.158 0.005 1 231 21 21 C H6 H 7.717 0.005 1 232 21 21 C C1' C 94.090 0.050 1 233 21 21 C C2' C 75.385 0.050 1 234 21 21 C C5 C 98.371 0.050 1 235 21 21 C C5' C 65.698 0.050 1 236 21 21 C C6 C 141.144 0.050 1 237 22 22 G H1' H 5.690 0.005 1 238 22 22 G H2' H 4.499 0.005 1 239 22 22 G H3' H 4.510 0.005 1 240 22 22 G H4' H 4.458 0.005 1 241 22 22 G H5' H 4.473 0.005 1 242 22 22 G H5'' H 4.103 0.005 1 243 22 22 G H8 H 7.573 0.005 1 244 22 22 G C1' C 92.693 0.050 1 245 22 22 G C8 C 136.075 0.050 1 246 22 22 G N7 N 234.590 0.050 1 247 23 23 C H1' H 5.425 0.005 1 248 23 23 C H2' H 4.387 0.005 1 249 23 23 C H3' H 4.422 0.005 1 250 23 23 C H5 H 5.177 0.005 1 251 23 23 C H5'' H 4.062 0.005 1 252 23 23 C H6 H 7.509 0.005 1 253 23 23 C C1' C 93.399 0.050 1 254 23 23 C C2' C 75.421 0.050 1 255 23 23 C C3' C 72.381 0.050 1 256 23 23 C C5 C 97.091 0.050 1 257 23 23 C C5' C 64.612 0.050 1 258 23 23 C C6 C 140.392 0.050 1 259 24 24 A H1' H 5.879 0.005 1 260 24 24 A H2 H 7.195 0.005 1 261 24 24 A H2' H 4.249 0.005 1 262 24 24 A H3' H 4.532 0.005 1 263 24 24 A H4' H 4.420 0.005 1 264 24 24 A H5'' H 4.074 0.005 1 265 24 24 A H8 H 7.934 0.005 1 266 24 24 A C1' C 92.213 0.050 1 267 24 24 A C2 C 153.926 0.050 1 268 24 24 A C2' C 76.241 0.050 1 269 24 24 A C3' C 73.330 0.050 1 270 24 24 A C4' C 82.198 0.050 1 271 24 24 A C5' C 65.402 0.050 1 272 24 24 A C8 C 139.648 0.050 1 273 25 25 C H1' H 5.576 0.005 1 274 25 25 C H2' H 4.114 0.005 1 275 25 25 C H3' H 4.488 0.005 1 276 25 25 C H4' H 4.364 0.005 1 277 25 25 C H5 H 5.418 0.005 1 278 25 25 C H5' H 4.522 0.005 1 279 25 25 C H5'' H 4.072 0.005 1 280 25 25 C H6 H 7.470 0.005 1 281 25 25 C C1' C 91.616 0.050 1 282 25 25 C C2' C 75.847 0.050 1 283 25 25 C C3' C 72.284 0.050 1 284 25 25 C C5 C 98.140 0.050 1 285 25 25 C C5' C 66.434 0.050 1 286 25 25 C C6 C 141.944 0.050 1 287 26 26 G H1' H 5.624 0.005 1 288 26 26 G H2' H 4.696 0.005 1 289 26 26 G H3' H 4.585 0.005 1 290 26 26 G H4' H 4.456 0.005 1 291 26 26 G H5' H 4.263 0.005 1 292 26 26 G H5'' H 4.145 0.005 1 293 26 26 G H8 H 7.842 0.005 1 294 26 26 G C1' C 91.066 0.050 1 295 26 26 G C2' C 75.138 0.050 1 296 26 26 G C8 C 139.071 0.050 1 297 26 26 G N7 N 235.699 0.050 1 298 27 27 U H1' H 5.702 0.005 1 299 27 27 U H2' H 4.516 0.005 1 300 27 27 U H3' H 4.612 0.005 1 301 27 27 U H4' H 4.445 0.005 1 302 27 27 U H5 H 5.582 0.005 1 303 27 27 U H5'' H 4.202 0.005 1 304 27 27 U H6 H 7.851 0.005 1 305 27 27 U C1' C 92.790 0.050 1 306 27 27 U C5 C 104.147 0.050 1 307 27 27 U C5' C 65.874 0.050 1 308 27 27 U C6 C 142.304 0.050 1 309 28 28 A H1' H 6.009 0.005 1 310 28 28 A H2 H 7.271 0.005 1 311 28 28 A H2' H 4.580 0.005 1 312 28 28 A H3' H 4.707 0.005 1 313 28 28 A H4' H 4.535 0.005 1 314 28 28 A H5' H 4.552 0.005 1 315 28 28 A H5'' H 4.219 0.005 1 316 28 28 A H8 H 8.267 0.005 1 317 28 28 A C1' C 92.724 0.050 1 318 28 28 A C2 C 153.461 0.050 1 319 28 28 A C2' C 75.501 0.050 1 320 28 28 A C3' C 73.286 0.050 1 321 28 28 A C4' C 82.246 0.050 1 322 28 28 A C5' C 65.221 0.050 1 323 28 28 A C8 C 140.173 0.050 1 324 28 28 A N7 N 229.165 0.050 1 325 29 29 C H1' H 5.436 0.005 1 326 29 29 C H2' H 4.433 0.005 1 327 29 29 C H3' H 4.415 0.005 1 328 29 29 C H4' H 4.428 0.005 1 329 29 29 C H5 H 5.178 0.005 1 330 29 29 C H5' H 4.499 0.005 1 331 29 29 C H5'' H 4.099 0.005 1 332 29 29 C H6 H 7.474 0.005 1 333 29 29 C C1' C 93.641 0.050 1 334 29 29 C C2' C 75.601 0.050 1 335 29 29 C C3' C 72.262 0.050 1 336 29 29 C C5 C 97.232 0.050 1 337 29 29 C C5' C 64.496 0.050 1 338 29 29 C C6 C 140.392 0.050 1 339 30 30 G H1' H 5.691 0.005 1 340 30 30 G H2' H 4.611 0.005 1 341 30 30 G H3' H 4.494 0.005 1 342 30 30 G H4' H 4.475 0.005 1 343 30 30 G H5' H 4.475 0.005 1 344 30 30 G H5'' H 4.101 0.005 1 345 30 30 G H8 H 7.449 0.005 1 346 30 30 G C1' C 92.873 0.050 1 347 30 30 G C8 C 136.069 0.050 1 348 30 30 G N7 N 234.916 0.050 1 349 31 31 G H1' H 5.688 0.005 1 350 31 31 G H3' H 4.603 0.005 1 351 31 31 G H4' H 4.440 0.005 1 352 31 31 G H5' H 4.511 0.005 1 353 31 31 G H5'' H 4.100 0.005 1 354 31 31 G H8 H 7.261 0.005 1 355 31 31 G C1' C 92.799 0.050 1 356 31 31 G C4' C 82.555 0.050 1 357 31 31 G C8 C 136.498 0.050 1 358 31 31 G N7 N 233.898 0.050 1 359 32 32 A H1' H 6.057 0.005 1 360 32 32 A H8 H 7.978 0.005 1 361 32 32 A C2 C 154.612 0.050 1 362 33 33 U C1' C 94.106 0.050 1 363 33 33 U C5 C 104.186 0.050 1 364 34 34 C H1' H 5.661 0.005 1 365 34 34 C H2' H 4.339 0.005 1 366 34 34 C H3' H 4.352 0.005 1 367 34 34 C H5 H 5.578 0.005 1 368 34 34 C H5'' H 4.011 0.005 1 369 34 34 C H6 H 7.808 0.005 1 370 34 34 C C1' C 93.084 0.050 1 371 34 34 C C2' C 75.322 0.050 1 372 34 34 C C5 C 97.421 0.050 1 373 34 34 C C5' C 64.534 0.050 1 374 34 34 C C6 C 141.613 0.050 1 375 35 35 U H1' H 5.725 0.005 1 376 35 35 U H2' H 4.004 0.005 1 377 35 35 U H3' H 4.170 0.005 1 378 35 35 U H4' H 4.163 0.005 1 379 35 35 U H5 H 5.625 0.005 1 380 35 35 U H5' H 4.527 0.005 1 381 35 35 U H6 H 7.774 0.005 1 382 35 35 U C5 C 104.633 0.050 1 383 35 35 U C6 C 142.147 0.050 1 stop_ save_ save_chem_shifts_pH7.8_275K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D JNN HNN COSY' stop_ loop_ _Sample_label $AvD5_wt_h2o $AvD5_lab_h2o stop_ _Sample_conditions_label $275K_h2o_pH7.8 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (35-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 10.910 0.005 1 2 1 1 G N1 N 143.336 0.050 1 3 2 2 G H1 H 12.608 0.005 1 4 2 2 G N1 N 146.888 0.050 1 5 4 4 G H1 H 11.165 0.005 1 6 4 4 G N1 N 145.936 0.050 1 7 5 5 C H41 H 8.498 0.005 1 8 5 5 C H42 H 6.912 0.005 1 9 5 5 C N3 N 197.671 0.050 1 10 5 5 C N4 N 97.659 0.050 1 11 6 6 C H41 H 8.306 0.005 1 12 6 6 C H42 H 6.812 0.005 1 13 6 6 C N3 N 195.837 0.050 1 14 6 6 C N4 N 97.992 0.050 1 15 7 7 G H1 H 12.735 0.005 1 16 7 7 G H21 H 8.145 0.005 1 17 7 7 G H22 H 6.016 0.005 1 18 7 7 G N1 N 147.159 0.050 1 19 8 8 U H3 H 13.575 0.005 1 20 8 8 U N3 N 161.746 0.050 1 21 10 10 U H3 H 11.527 0.005 1 22 11 11 G H1 H 12.542 0.005 1 23 11 11 G H21 H 8.149 0.005 1 24 11 11 G H22 H 6.029 0.005 1 25 11 11 G N1 N 147.760 0.050 1 26 12 12 C H41 H 8.413 0.005 1 27 12 12 C H42 H 6.734 0.005 1 28 12 12 C N3 N 196.800 0.050 1 29 12 12 C N4 N 97.794 0.050 1 30 13 13 G H1 H 12.345 0.005 1 31 13 13 G H21 H 7.983 0.005 1 32 13 13 G H22 H 5.832 0.005 1 33 13 13 G N1 N 146.657 0.050 1 34 14 14 G H1 H 13.294 0.005 1 35 14 14 G H21 H 8.724 0.005 1 36 14 14 G H22 H 6.004 0.005 1 37 14 14 G N1 N 148.488 0.050 1 38 15 15 U H3 H 10.660 0.005 1 39 15 15 U N3 N 157.347 0.050 1 40 17 17 G H1 H 10.878 0.005 1 41 17 17 G N1 N 147.098 0.050 1 42 20 20 C H41 H 8.462 0.005 1 43 20 20 C H42 H 7.279 0.005 1 44 20 20 C N3 N 197.289 0.050 1 45 20 20 C N4 N 99.114 0.050 1 46 21 21 C H41 H 8.491 0.005 1 47 21 21 C H42 H 6.804 0.005 1 48 21 21 C N3 N 196.627 0.050 1 49 21 21 C N4 N 97.594 0.050 1 50 22 22 G H1 H 12.870 0.005 1 51 22 22 G H21 H 8.207 0.005 1 52 22 22 G H22 H 5.846 0.005 1 53 22 22 G N1 N 147.489 0.050 1 54 23 23 C H41 H 8.188 0.005 1 55 23 23 C H42 H 6.919 0.005 1 56 23 23 C N3 N 196.067 0.050 1 57 23 23 C N4 N 98.221 0.050 1 58 26 26 G H1 H 11.113 0.005 1 59 28 28 A H61 H 7.890 0.005 1 60 28 28 A H62 H 6.522 0.005 1 61 28 28 A N1 N 222.078 0.050 1 62 28 28 A N6 N 84.597 0.050 1 63 29 29 C H41 H 8.157 0.005 1 64 29 29 C H42 H 6.845 0.005 1 65 29 29 C N3 N 196.654 0.050 1 66 29 29 C N4 N 98.291 0.050 1 67 30 30 G H1 H 12.447 0.005 1 68 30 30 G H21 H 7.974 0.005 1 69 30 30 G H22 H 5.768 0.005 1 70 30 30 G N1 N 146.721 0.050 1 71 31 31 G H1 H 12.619 0.005 1 72 31 31 G N1 N 147.755 0.050 1 73 34 34 C H41 H 8.472 0.005 1 74 34 34 C H42 H 7.105 0.005 1 75 34 34 C N4 N 99.181 0.050 1 76 35 35 U H3 H 11.933 0.005 1 77 35 35 U N3 N 157.883 0.050 1 stop_ save_ save_chem_shifts_pH5.2_275K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D JNN HNN COSY' stop_ loop_ _Sample_label $AvD5_wt_h2o $AvD5_lab_h2o stop_ _Sample_conditions_label $275K_h2o_pH5.2 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (35-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 10.850 0.005 1 2 1 1 G N1 N 144.760 0.050 1 3 2 2 G H1 H 12.564 0.005 1 4 2 2 G N1 N 146.776 0.050 1 5 3 3 A H61 H 7.807 0.005 1 6 3 3 A H62 H 6.881 0.005 1 7 3 3 A N1 N 222.001 0.050 1 8 3 3 A N6 N 83.553 0.050 1 9 4 4 G H1 H 11.136 0.005 1 10 4 4 G N1 N 145.662 0.050 1 11 5 5 C H41 H 8.446 0.005 1 12 5 5 C H42 H 7.043 0.005 1 13 5 5 C N3 N 196.449 0.050 1 14 5 5 C N4 N 99.240 0.050 1 15 6 6 C H41 H 8.288 0.005 1 16 6 6 C H42 H 6.871 0.005 1 17 6 6 C N3 N 196.514 0.050 1 18 6 6 C N4 N 97.811 0.050 1 19 7 7 G H1 H 12.884 0.005 1 20 7 7 G N1 N 147.245 0.050 1 21 8 8 U H3 H 13.582 0.005 1 22 8 8 U N3 N 162.089 0.050 1 23 11 11 G H1 H 12.492 0.005 1 24 11 11 G N1 N 147.538 0.050 1 25 12 12 C H41 H 8.386 0.005 1 26 12 12 C H42 H 6.823 0.005 1 27 12 12 C N4 N 98.293 0.050 1 28 13 13 G H1 H 12.386 0.005 1 29 13 13 G N1 N 146.853 0.050 1 30 14 14 G H1 H 13.272 0.005 1 31 14 14 G H21 H 8.706 0.005 1 32 14 14 G N1 N 148.476 0.050 1 33 15 15 U H3 H 10.708 0.005 1 34 15 15 U N3 N 157.463 0.050 1 35 17 17 G H1 H 10.843 0.005 1 36 17 17 G N1 N 146.929 0.050 1 37 20 20 C H41 H 8.454 0.005 1 38 20 20 C H42 H 7.282 0.005 1 39 20 20 C N4 N 98.961 0.050 1 40 21 21 C H41 H 8.466 0.005 1 41 21 21 C H42 H 6.850 0.005 1 42 21 21 C N3 N 196.653 0.050 1 43 21 21 C N4 N 97.551 0.050 1 44 22 22 G H1 H 12.827 0.005 1 45 22 22 G N1 N 147.612 0.050 1 46 23 23 C H41 H 8.335 0.005 1 47 23 23 C H42 H 6.924 0.005 1 48 23 23 C N4 N 98.372 0.050 1 49 29 29 C H41 H 8.155 0.005 1 50 29 29 C H42 H 6.849 0.005 1 51 29 29 C N4 N 98.375 0.050 1 52 30 30 G H1 H 12.272 0.005 1 53 30 30 G N1 N 146.696 0.050 1 54 31 31 G H1 H 12.385 0.005 1 55 31 31 G N1 N 146.789 0.050 1 56 32 32 A H61 H 10.387 0.005 1 57 32 32 A H62 H 9.206 0.005 1 58 32 32 A N6 N 95.780 0.050 1 59 33 33 U H3 H 14.464 0.005 1 60 33 33 U N3 N 162.879 0.050 1 61 34 34 C H41 H 8.455 0.005 1 62 34 34 C H42 H 7.135 0.005 1 63 34 34 C N3 N 196.526 0.050 1 64 34 34 C N4 N 99.366 0.050 1 65 35 35 U H3 H 11.773 0.005 1 66 35 35 U N3 N 158.144 0.050 1 stop_ save_ save_chem_shifts_pH6.7_275K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D JNN HNN COSY' stop_ loop_ _Sample_label $AvD5_wt_h2o $AvD5_lab_h2o stop_ _Sample_conditions_label $275K_h2o_pH6.7 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (35-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 10.864 0.005 1 2 2 2 G H1 H 12.482 0.005 1 3 2 2 G N1 N 146.822 0.050 1 4 4 4 G H1 H 11.099 0.005 1 5 5 5 C H41 H 8.454 0.005 1 6 5 5 C H42 H 6.884 0.005 1 7 5 5 C N3 N 197.887 0.050 1 8 6 6 C H41 H 8.283 0.005 1 9 6 6 C H42 H 6.763 0.005 1 10 6 6 C N3 N 195.951 0.050 1 11 7 7 G H1 H 12.779 0.005 1 12 7 7 G H22 H 6.001 0.005 1 13 7 7 G N1 N 147.180 0.050 1 14 8 8 U H3 H 13.545 0.005 1 15 8 8 U N3 N 161.711 0.050 1 16 11 11 G H1 H 12.544 0.005 1 17 11 11 G N1 N 147.832 0.050 1 18 12 12 C H41 H 8.405 0.005 1 19 12 12 C H42 H 6.697 0.005 1 20 12 12 C N3 N 196.973 0.050 1 21 13 13 G H1 H 12.366 0.005 1 22 13 13 G H21 H 8.013 0.005 1 23 13 13 G N1 N 146.683 0.050 1 24 14 14 G H1 H 13.302 0.005 1 25 14 14 G H21 H 8.715 0.005 1 26 14 14 G H22 H 5.995 0.005 1 27 14 14 G N1 N 148.517 0.050 1 28 15 15 U H3 H 10.635 0.005 1 29 15 15 U N3 N 157.404 0.050 1 30 17 17 G H1 H 10.828 0.005 1 31 20 20 C H41 H 8.423 0.005 1 32 20 20 C H42 H 7.253 0.005 1 33 20 20 C N3 N 197.597 0.050 1 34 21 21 C H41 H 8.459 0.005 1 35 21 21 C H42 H 6.783 0.005 1 36 21 21 C N3 N 196.792 0.050 1 37 22 22 G H1 H 12.873 0.005 1 38 22 22 G H21 H 8.173 0.005 1 39 22 22 G N1 N 147.543 0.050 1 40 23 23 C H41 H 8.190 0.005 1 41 23 23 C H42 H 6.880 0.005 1 42 23 23 C N3 N 196.340 0.050 1 43 28 28 A H61 H 7.848 0.005 1 44 28 28 A H62 H 6.435 0.005 1 45 28 28 A N1 N 222.176 0.050 1 46 29 29 C H41 H 8.133 0.005 1 47 29 29 C H42 H 6.757 0.005 1 48 29 29 C N3 N 196.840 0.050 1 49 30 30 G H1 H 12.481 0.005 1 50 30 30 G N1 N 146.720 0.050 1 51 31 31 G H1 H 12.649 0.005 1 52 31 31 G N1 N 147.810 0.050 1 53 34 34 C H41 H 8.371 0.005 1 54 34 34 C H42 H 7.061 0.005 1 55 34 34 C N3 N 195.959 0.050 1 56 35 35 U H3 H 11.945 0.005 1 stop_ save_