data_18893 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the d3'-hairpin of the group II intron Sc.ai5gamma including EBS1 bound to IBS1 ; _BMRB_accession_number 18893 _BMRB_flat_file_name bmr18893.str _Entry_type original _Submission_date 2012-12-12 _Accession_date 2012-12-12 _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 Kruschel Daniela . . 2 Skilandat Miriam . . 3 Sigel Roland 'K. O.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 78 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-12-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18894 'd3'-hairpin including the exon binding site 1 (EBS1) of the group II intron Sc.ai5gamma' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the 5'-splice site in the group IIB intron Sc.ai5--conformational requirements for exon-intron recognition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24448450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kruschel Daniela . . 2 Skilandat Miriam . . 3 Sigel Roland K.O. . stop_ _Journal_abbreviation RNA _Journal_name_full 'RNA (New York, N.Y.)' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'd3'-hairpin of the group II intron Sc.ai5gamma including EBS1 bound to IBS1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (29-MER)' $RNA_(29-MER) RNA_(7-MER) $RNA_(7-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_(29-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(29-MER) _Molecular_mass 9301.611 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GGAGUAUGUAUUGGCACUGA GCAUACUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 G 5 U 6 A 7 U 8 G 9 U 10 A 11 U 12 U 13 G 14 G 15 C 16 A 17 C 18 U 19 G 20 A 21 G 22 C 23 A 24 U 25 A 26 C 27 U 28 C 29 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_RNA_(7-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(7-MER) _Molecular_mass 2197.370 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence CAGUGUC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 59 C 2 60 A 3 61 G 4 62 U 5 63 G 6 64 U 7 65 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 _Gene_mnemonic _Details $RNA_(29-MER) 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae cox1 'mitochondrial genome' $RNA_(7-MER) 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae cox1 'mitochondrial genome' 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_(29-MER) 'cell free synthesis' . . . . 'not applicable' 'not applicable' 'sequence produced by in-vitro transcription from a synthetic dsDNA template using T7 RNA-polymerase' $RNA_(7-MER) 'chemical synthesis' . . . . plasmid . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabelled_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_(29-MER) . mM 0.5 0.9 'natural abundance' $RNA_(7-MER) . mM 0.5 0.9 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_unlabelled_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_(29-MER) . mM 0.5 0.9 'natural abundance' $RNA_(7-MER) . mM 0.5 0.9 'natural abundance' 'potassium chloride' 110 mM . . 'natural abundance' EDTA 10 uM . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ save_labelled_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.5 mM '[U-100% 13C; U-100% 15N]' $RNA_(7-MER) 0.5 mM 'natural abundance' 'potassium chloride' 110 mM 'natural abundance' EDTA 10 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_labelled_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.5 mM '[U-100% 13C; U-100% 15N]' $RNA_(7-MER) 0.5 mM 'natural abundance' 'potassium chloride' 110 mM 'natural abundance' EDTA 10 uM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_deuterated_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.6 mM '[3',4',5',5'',5-100% 2H]' $RNA_(7-MER) 0.6 mM 'natural abundance' 'potassium chloride' 110 mM 'natural abundance' EDTA 10 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_labelled_h2o_phage _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(29-MER) 0.5 mM '[U-100% 13C; U-100% 15N]' $RNA_(7-MER) 0.5 mM 'natural abundance' 'potassium chloride' 110 mM 'natural abundance' EDTA 10 uM 'natural abundance' 'Pf1 phage' 25.6 mg/mL 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 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 '1.3, 2.0, 2.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2 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 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'CRYO TCI z-axis gradient, inverse triple-resonance probehead' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'Cryo QNP, z-axis gradient probehead' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled_d2o save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled_d2o save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $unlabelled_d2o save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $deuterated_d2o save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $labelled_h2o save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $labelled_h2o_phage save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $labelled_h2o save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $labelled_h2o save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $labelled_h2o_phage save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $labelled_d2o save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $labelled_d2o save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled_h2o save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled_h2o save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled_h2o save_ save_2D_JNN_HNN_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D JNN HNN COSY' _Sample_label $labelled_h2o save_ save_1D-31P_16 _Saveframe_category NMR_applied_experiment _Experiment_name 1D-31P _Sample_label $unlabelled_d2o save_ save_F1,2_X-filtered_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1,2 X-filtered 1H-1H NOESY' _Sample_label $labelled_h2o save_ save_F1,2_X-filtered_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1,2 X-filtered 1H-1H TOCSY' _Sample_label $labelled_h2o save_ ####################### # Sample conditions # ####################### save_d2o_298K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pD 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_h2o_278K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.8 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_h2o_293K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_h2o_298K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . 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 . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $unlabelled_d2o $labelled_h2o $unlabelled_h2o stop_ _Sample_conditions_label $d2o_298K _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (29-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 12.441 0.005 1 2 1 1 G H1' H 5.621 0.005 1 3 1 1 G H2' H 4.733 0.005 1 4 1 1 G H3' H 4.503 0.005 1 5 1 1 G H4' H 4.355 0.005 1 6 1 1 G H5' H 4.077 0.005 1 7 1 1 G H5'' H 3.965 0.005 1 8 1 1 G H8 H 7.942 0.005 1 9 1 1 G C1' C 87.195 0.050 1 10 1 1 G C8 C 133.486 0.050 1 11 1 1 G N1 N 146.558 0.050 1 12 2 2 G H1 H 12.076 0.005 1 13 2 2 G H1' H 5.709 0.005 1 14 2 2 G H2' H 4.486 0.005 1 15 2 2 G H3' H 4.295 0.005 1 16 2 2 G H4' H 4.346 0.005 1 17 2 2 G H5' H 4.037 0.005 1 18 2 2 G H5'' H 3.918 0.005 1 19 2 2 G H8 H 7.320 0.005 1 20 2 2 G H21 H 7.821 0.005 1 21 2 2 G H22 H 5.679 0.005 1 22 2 2 G C1' C 87.503 0.050 1 23 2 2 G C8 C 131.252 0.050 1 24 2 2 G N1 N 146.247 0.050 1 25 3 3 A H1' H 5.797 0.005 1 26 3 3 A H2 H 7.302 0.005 1 27 3 3 A H2' H 4.545 0.005 1 28 3 3 A H3' H 4.428 0.005 1 29 3 3 A H4' H 4.340 0.005 1 30 3 3 A H5' H 3.934 0.005 1 31 3 3 A H5'' H 3.861 0.005 1 32 3 3 A H8 H 7.558 0.005 1 33 3 3 A H61 H 8.030 0.005 1 34 3 3 A H62 H 6.640 0.005 1 35 3 3 A C1' C 86.691 0.050 1 36 3 3 A C2 C 147.755 0.050 1 37 3 3 A C8 C 133.746 0.050 1 38 4 4 G H1 H 13.009 0.005 1 39 4 4 G H1' H 5.364 0.005 1 40 4 4 G H2' H 4.210 0.005 1 41 4 4 G H3' H 4.139 0.005 1 42 4 4 G H4' H 4.271 0.005 1 43 4 4 G H5' H 4.152 0.005 1 44 4 4 G H5'' H 3.841 0.005 1 45 4 4 G H8 H 6.873 0.005 1 46 4 4 G H21 H 7.494 0.005 1 47 4 4 G H22 H 6.090 0.005 1 48 4 4 G C1' C 87.473 0.050 1 49 4 4 G C8 C 130.324 0.050 1 50 4 4 G N1 N 147.404 0.050 1 51 5 5 U H1' H 5.316 0.005 1 52 5 5 U H2' H 4.394 0.005 1 53 5 5 U H3 H 13.157 0.005 1 54 5 5 U H3' H 4.339 0.005 1 55 5 5 U H5 H 4.883 0.005 1 56 5 5 U H6 H 7.477 0.005 1 57 5 5 U C5 C 97.512 0.050 1 58 5 5 U C6 C 136.556 0.050 1 59 5 5 U N3 N 161.141 0.050 1 60 6 6 A H1' H 5.793 0.005 1 61 6 6 A H2 H 6.832 0.005 1 62 6 6 A H2' H 4.292 0.005 1 63 6 6 A H3' H 4.434 0.005 1 64 6 6 A H4' H 4.249 0.005 1 65 6 6 A H5' H 4.048 0.005 1 66 6 6 A H5'' H 3.968 0.005 1 67 6 6 A H8 H 7.927 0.005 1 68 6 6 A H61 H 7.530 0.005 1 69 6 6 A H62 H 6.125 0.005 1 70 6 6 A C1' C 87.331 0.050 1 71 6 6 A C2 C 147.542 0.050 1 72 6 6 A C8 C 133.311 0.050 1 73 7 7 U H1' H 5.205 0.005 1 74 7 7 U H2' H 4.343 0.005 1 75 7 7 U H3 H 13.007 0.005 1 76 7 7 U H3' H 4.248 0.005 1 77 7 7 U H4' H 4.440 0.005 1 78 7 7 U H5 H 4.821 0.005 1 79 7 7 U H5'' H 3.689 0.005 1 80 7 7 U H6 H 7.373 0.005 1 81 7 7 U C1' C 87.543 0.050 1 82 7 7 U C5 C 97.492 0.050 1 83 7 7 U C6 C 135.469 0.050 1 84 7 7 U N3 N 161.136 0.050 1 85 8 8 G H1 H 12.430 0.005 1 86 8 8 G H1' H 5.503 0.005 1 87 8 8 G H2' H 4.335 0.005 1 88 8 8 G H3' H 4.179 0.005 1 89 8 8 G H4' H 4.253 0.005 1 90 8 8 G H5'' H 3.896 0.005 1 91 8 8 G H8 H 7.336 0.005 1 92 8 8 G H21 H 7.483 0.005 1 93 8 8 G H22 H 5.603 0.005 1 94 8 8 G C1' C 87.694 0.050 1 95 8 8 G C8 C 130.429 0.050 1 96 8 8 G N1 N 146.989 0.050 1 97 9 9 U H1' H 5.266 0.005 1 98 9 9 U H2' H 3.636 0.005 1 99 9 9 U H3 H 11.601 0.005 1 100 9 9 U H3' H 4.341 0.005 1 101 9 9 U H5 H 5.139 0.005 1 102 9 9 U H6 H 7.391 0.005 1 103 9 9 U C1' C 87.682 0.050 1 104 9 9 U C5 C 98.728 0.050 1 105 9 9 U C6 C 131.790 0.050 1 106 9 9 U N3 N 157.409 0.050 1 107 10 10 A H1' H 5.805 0.005 1 108 10 10 A H2 H 7.601 0.005 1 109 10 10 A H2' H 4.491 0.005 1 110 10 10 A H3' H 4.553 0.005 1 111 10 10 A H4' H 4.561 0.005 1 112 10 10 A H5' H 4.139 0.005 1 113 10 10 A H5'' H 3.952 0.005 1 114 10 10 A H8 H 8.152 0.005 1 115 10 10 A H61 H 7.739 0.005 1 116 10 10 A H62 H 5.091 0.005 1 117 10 10 A C1' C 84.233 0.050 1 118 10 10 A C2 C 149.792 0.050 1 119 10 10 A C8 C 135.947 0.050 1 120 11 11 U H1' H 5.742 0.005 1 121 11 11 U H2' H 4.156 0.005 1 122 11 11 U H3' H 4.489 0.005 1 123 11 11 U H4' H 4.272 0.005 1 124 11 11 U H5 H 5.539 0.005 1 125 11 11 U H5' H 3.962 0.005 1 126 11 11 U H5'' H 3.920 0.005 1 127 11 11 U H6 H 7.567 0.005 1 128 11 11 U C1' C 85.312 0.050 1 129 11 11 U C5 C 99.627 0.050 1 130 11 11 U C6 C 137.791 0.050 1 131 12 12 U H1' H 5.782 0.005 1 132 12 12 U H2' H 4.308 0.005 1 133 12 12 U H3' H 4.274 0.005 1 134 12 12 U H4' H 4.021 0.005 1 135 12 12 U H5 H 5.728 0.005 1 136 12 12 U H5'' H 3.689 0.005 1 137 12 12 U H6 H 7.607 0.005 1 138 12 12 U C1' C 87.467 0.050 1 139 12 12 U C5 C 99.808 0.050 1 140 12 12 U C6 C 138.415 0.050 1 141 13 13 G H1 H 11.970 0.005 1 142 13 13 G H1' H 5.571 0.005 1 143 13 13 G H2' H 4.583 0.005 1 144 13 13 G H3' H 4.295 0.005 1 145 13 13 G H8 H 7.842 0.005 1 146 13 13 G C1' C 87.257 0.050 1 147 13 13 G C8 C 135.018 0.050 1 148 14 14 G H1 H 11.309 0.005 1 149 14 14 G H1' H 5.686 0.005 1 150 14 14 G H2' H 4.437 0.005 1 151 14 14 G H3' H 4.318 0.005 1 152 14 14 G H8 H 7.351 0.005 1 153 14 14 G H21 H 7.984 0.005 1 154 14 14 G H22 H 5.936 0.005 1 155 14 14 G C1' C 87.380 0.050 1 156 14 14 G C8 C 135.640 0.050 1 157 14 14 G N1 N 144.724 0.050 1 158 15 15 C H1' H 5.287 0.005 1 159 15 15 C H2' H 4.120 0.005 1 160 15 15 C H3' H 4.431 0.005 1 161 15 15 C H4' H 4.239 0.005 1 162 15 15 C H5 H 5.327 0.005 1 163 15 15 C H5' H 3.953 0.005 1 164 15 15 C H5'' H 3.932 0.005 1 165 15 15 C H6 H 7.548 0.005 1 166 15 15 C H41 H 7.988 0.005 1 167 15 15 C H42 H 6.618 0.005 1 168 15 15 C C1' C 88.199 0.050 1 169 15 15 C C5 C 92.460 0.050 1 170 15 15 C C6 C 135.993 0.050 1 171 16 16 A H1' H 5.737 0.005 1 172 16 16 A H2 H 7.219 0.005 1 173 16 16 A H2' H 4.290 0.005 1 174 16 16 A H3' H 4.149 0.005 1 175 16 16 A H4' H 4.337 0.005 1 176 16 16 A H5' H 3.947 0.005 1 177 16 16 A H5'' H 3.833 0.005 1 178 16 16 A H8 H 7.787 0.005 1 179 16 16 A C1' C 87.380 0.050 1 180 16 16 A C2 C 147.958 0.050 1 181 16 16 A C8 C 133.743 0.050 1 182 17 17 C H1' H 5.167 0.005 1 183 17 17 C H2' H 3.982 0.005 1 184 17 17 C H3' H 4.506 0.005 1 185 17 17 C H4' H 4.178 0.005 1 186 17 17 C H5 H 5.028 0.005 1 187 17 17 C H5'' H 3.855 0.005 1 188 17 17 C H6 H 7.280 0.005 1 189 17 17 C H41 H 7.977 0.005 1 190 17 17 C H42 H 6.574 0.005 1 191 17 17 C C1' C 87.996 0.050 1 192 17 17 C C5 C 91.874 0.050 1 193 17 17 C C6 C 135.225 0.050 1 194 18 18 U H1' H 5.335 0.005 1 195 18 18 U H2' H 4.451 0.005 1 196 18 18 U H3 H 13.230 0.005 1 197 18 18 U H3' H 4.325 0.005 1 198 18 18 U H4' H 4.176 0.005 1 199 18 18 U H5 H 5.127 0.005 1 200 18 18 U H6 H 7.563 0.005 1 201 18 18 U C1' C 88.199 0.050 1 202 18 18 U C5 C 98.311 0.050 1 203 18 18 U C6 C 138.380 0.050 1 204 18 18 U N3 N 160.759 0.050 1 205 19 19 G H1 H 11.537 0.005 1 206 19 19 G H1' H 5.442 0.005 1 207 19 19 G H2' H 4.343 0.005 1 208 19 19 G H3' H 4.253 0.005 1 209 19 19 G H4' H 4.292 0.005 1 210 19 19 G H5' H 3.938 0.005 1 211 19 19 G H5'' H 3.888 0.005 1 212 19 19 G H8 H 7.382 0.005 1 213 19 19 G H21 H 7.383 0.005 1 214 19 19 G H22 H 5.582 0.005 1 215 19 19 G C1' C 87.241 0.050 1 216 19 19 G C8 C 130.688 0.050 1 217 19 19 G N1 N 145.944 0.050 1 218 20 20 A H1' H 5.704 0.005 1 219 20 20 A H2 H 7.472 0.005 1 220 20 20 A H2' H 4.418 0.005 1 221 20 20 A H3' H 4.306 0.005 1 222 20 20 A H4' H 4.296 0.005 1 223 20 20 A H5'' H 3.916 0.005 1 224 20 20 A H8 H 7.495 0.005 1 225 20 20 A H61 H 7.321 0.005 1 226 20 20 A H62 H 5.224 0.005 1 227 20 20 A C1' C 87.393 0.050 1 228 20 20 A C2 C 148.710 0.050 1 229 20 20 A C8 C 133.773 0.050 1 230 21 21 G H1 H 10.590 0.005 1 231 21 21 G H1' H 5.320 0.005 1 232 21 21 G H2' H 4.352 0.005 1 233 21 21 G H3' H 4.112 0.005 1 234 21 21 G H4' H 4.256 0.005 1 235 21 21 G H5' H 4.245 0.005 1 236 21 21 G H5'' H 3.873 0.005 1 237 21 21 G H8 H 7.032 0.005 1 238 21 21 G H21 H 7.480 0.005 1 239 21 21 G H22 H 5.690 0.005 1 240 21 21 G C1' C 88.088 0.050 1 241 21 21 G C8 C 130.935 0.050 1 242 21 21 G N1 N 144.250 0.050 1 243 22 22 C H1' H 5.159 0.005 1 244 22 22 C H2' H 4.159 0.005 1 245 22 22 C H3' H 4.345 0.005 1 246 22 22 C H4' H 4.329 0.005 1 247 22 22 C H5 H 5.156 0.005 1 248 22 22 C H6 H 7.471 0.005 1 249 22 22 C H41 H 7.928 0.005 1 250 22 22 C H42 H 6.526 0.005 1 251 22 22 C C1' C 88.217 0.050 1 252 22 22 C C5 C 92.089 0.050 1 253 22 22 C C6 C 135.980 0.050 1 254 23 23 A H1' H 5.712 0.005 1 255 23 23 A H2 H 7.090 0.005 1 256 23 23 A H2' H 4.261 0.005 1 257 23 23 A H3' H 4.505 0.005 1 258 23 23 A H4' H 4.290 0.005 1 259 23 23 A H5'' H 3.931 0.005 1 260 23 23 A H8 H 7.790 0.005 1 261 23 23 A H61 H 7.546 0.005 1 262 23 23 A H62 H 6.114 0.005 1 263 23 23 A C1' C 87.319 0.050 1 264 23 23 A C2 C 147.629 0.050 1 265 23 23 A C8 C 133.920 0.050 1 266 24 24 U H1' H 5.255 0.005 1 267 24 24 U H2' H 4.176 0.005 1 268 24 24 U H3 H 12.867 0.005 1 269 24 24 U H3' H 4.257 0.005 1 270 24 24 U H4' H 4.492 0.005 1 271 24 24 U H5 H 4.877 0.005 1 272 24 24 U H6 H 7.469 0.005 1 273 24 24 U C1' C 87.584 0.050 1 274 24 24 U C5 C 97.268 0.050 1 275 24 24 U C6 C 137.305 0.050 1 276 24 24 U N3 N 160.721 0.050 1 277 25 25 A H1' H 5.794 0.005 1 278 25 25 A H2 H 6.933 0.005 1 279 25 25 A H2' H 4.307 0.005 1 280 25 25 A H3' H 4.475 0.005 1 281 25 25 A H8 H 7.945 0.005 1 282 25 25 A H61 H 7.564 0.005 1 283 25 25 A H62 H 6.103 0.005 1 284 25 25 A C1' C 84.439 0.050 1 285 25 25 A C2 C 147.861 0.050 1 286 25 25 A C8 C 134.200 0.050 1 287 26 26 C H1' H 5.171 0.005 1 288 26 26 C H2' H 3.974 0.005 1 289 26 26 C H3' H 4.173 0.005 1 290 26 26 C H4' H 4.196 0.005 1 291 26 26 C H5 H 5.000 0.005 1 292 26 26 C H5'' H 3.869 0.005 1 293 26 26 C H6 H 7.359 0.005 1 294 26 26 C H41 H 8.013 0.005 1 295 26 26 C H42 H 6.632 0.005 1 296 26 26 C C1' C 88.140 0.050 1 297 26 26 C C5 C 91.662 0.050 1 298 26 26 C C6 C 135.125 0.050 1 299 27 27 U H1' H 5.333 0.005 1 300 27 27 U H2' H 4.290 0.005 1 301 27 27 U H3 H 13.752 0.005 1 302 27 27 U H3' H 4.324 0.005 1 303 27 27 U H4' H 4.216 0.005 1 304 27 27 U H5 H 5.112 0.005 1 305 27 27 U H5'' H 3.875 0.005 1 306 27 27 U H6 H 7.711 0.005 1 307 27 27 U C1' C 87.731 0.050 1 308 27 27 U C5 C 97.721 0.050 1 309 27 27 U C6 C 136.903 0.050 1 310 27 27 U N3 N 162.052 0.050 1 311 28 28 C H1' H 5.390 0.005 1 312 28 28 C H2' H 4.013 0.005 1 313 28 28 C H3' H 4.260 0.005 1 314 28 28 C H4' H 4.220 0.005 1 315 28 28 C H5 H 5.434 0.005 1 316 28 28 C H5'' H 3.866 0.005 1 317 28 28 C H6 H 7.715 0.005 1 318 28 28 C H41 H 8.041 0.005 1 319 28 28 C H42 H 6.641 0.005 1 320 28 28 C C1' C 88.554 0.050 1 321 28 28 C C5 C 91.851 0.050 1 322 28 28 C C6 C 136.116 0.050 1 323 29 29 C H1' H 5.516 0.005 1 324 29 29 C H2' H 3.786 0.005 1 325 29 29 C H3' H 3.815 0.005 1 326 29 29 C H4' H 3.966 0.005 1 327 29 29 C H5 H 5.272 0.005 1 328 29 29 C H6 H 7.460 0.005 1 329 29 29 C H41 H 8.026 0.005 1 330 29 29 C H42 H 6.596 0.005 1 331 29 29 C C1' C 87.325 0.050 1 332 29 29 C C5 C 92.534 0.050 1 333 29 29 C C6 C 135.459 0.050 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $unlabelled_d2o $labelled_h2o $unlabelled_h2o stop_ _Sample_conditions_label $d2o_298K _Chem_shift_reference_set_label $DSS _Mol_system_component_name RNA_(7-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 59 1 C H1' H 5.204 0.005 1 2 59 1 C H2' H 4.336 0.005 1 3 59 1 C H3' H 4.422 0.005 1 4 59 1 C H4' H 4.154 0.005 1 5 59 1 C H5 H 4.957 0.005 1 6 59 1 C H5' H 3.911 0.005 1 7 59 1 C H5'' H 3.688 0.005 1 8 59 1 C H6 H 7.319 0.005 1 9 59 1 C H41 H 7.734 0.005 1 10 59 1 C H42 H 6.432 0.005 1 11 60 2 A H1' H 5.681 0.005 1 12 60 2 A H2 H 6.840 0.005 1 13 60 2 A H2' H 4.504 0.005 1 14 60 2 A H3' H 4.559 0.005 1 15 60 2 A H4' H 4.409 0.005 1 16 60 2 A H5' H 4.383 0.005 1 17 60 2 A H5'' H 4.004 0.005 1 18 60 2 A H8 H 7.845 0.005 1 19 60 2 A H61 H 7.973 0.005 1 20 60 2 A H62 H 6.581 0.005 1 21 61 3 G H1 H 12.997 0.005 1 22 61 3 G H1' H 5.453 0.005 1 23 61 3 G H2' H 4.335 0.005 1 24 61 3 G H3' H 4.314 0.005 1 25 61 3 G H4' H 4.096 0.005 1 26 61 3 G H5'' H 3.920 0.005 1 27 61 3 G H8 H 7.177 0.005 1 28 61 3 G H21 H 7.989 0.005 1 29 61 3 G H22 H 5.869 0.005 1 30 62 4 U H1' H 5.320 0.005 1 31 62 4 U H2' H 4.405 0.005 1 32 62 4 U H3 H 13.164 0.005 1 33 62 4 U H3' H 4.293 0.005 1 34 62 4 U H4' H 4.097 0.005 1 35 62 4 U H5 H 4.818 0.005 1 36 62 4 U H5'' H 3.890 0.005 1 37 62 4 U H6 H 7.467 0.005 1 38 63 5 G H1 H 12.515 0.005 1 39 63 5 G H1' H 5.570 0.005 1 40 63 5 G H2' H 4.376 0.005 1 41 63 5 G H3' H 4.209 0.005 1 42 63 5 G H4' H 4.280 0.005 1 43 63 5 G H5' H 3.914 0.005 1 44 63 5 G H5'' H 3.867 0.005 1 45 63 5 G H8 H 7.333 0.005 1 46 63 5 G H21 H 7.500 0.005 1 47 63 5 G H22 H 5.611 0.005 1 48 64 6 U H1' H 5.192 0.005 1 49 64 6 U H2' H 3.880 0.005 1 50 64 6 U H3 H 11.970 0.005 1 51 64 6 U H3' H 4.287 0.005 1 52 64 6 U H4' H 4.173 0.005 1 53 64 6 U H5 H 5.226 0.005 1 54 64 6 U H6 H 7.564 0.005 1 55 65 7 C H1' H 5.669 0.005 1 56 65 7 C H2' H 3.773 0.005 1 57 65 7 C H3' H 3.913 0.005 1 58 65 7 C H4' H 4.020 0.005 1 59 65 7 C H5 H 5.442 0.005 1 60 65 7 C H5' H 4.305 0.005 1 61 65 7 C H5'' H 3.827 0.005 1 62 65 7 C H6 H 7.545 0.005 1 63 65 7 C H41 H 8.151 0.005 1 64 65 7 C H42 H 6.608 0.005 1 stop_ save_