data_6562 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A novel cGUUAg tetraloop structure with a conserved yYNMGg-type backbone conformation from cloverleaf 1 of bovine enterovirus 1 RNA ; _BMRB_accession_number 6562 _BMRB_flat_file_name bmr6562.str _Entry_type original _Submission_date 2005-03-18 _Accession_date 2005-03-21 _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 Ihle Yvonne . . 2 Ohlenschlager Oliver . . 3 Duchardt Elke . . 4 Ramachandran Ramadurai . . 5 Gorlach Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 "13C chemical shifts" 197 "15N chemical shifts" 93 "31P chemical shifts" 16 "coupling constants" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-04-19 original author . stop_ _Original_release_date 2005-04-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel cGUUAg tetraloop structure with a conserved yYNMGg-type backbone conformation from cloverleaf 1 of bovine enterovirus 1 RNA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15814817 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ihle Yvonne . . 2 Ohlenschlager Oliver . . 3 Hafner Sabine . . 4 Duchardt Elke . . 5 Zacharias Martin . . 6 Seitz Simone . . 7 Zell Roland . . 8 Ramachandran Ramadurai . . 9 Gorlach Matthias . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 33 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2003 _Page_last 2011 _Year 2005 _Details . loop_ _Keyword 'A-form helix' 'cGUUAg RNA tetraloop' 'cUNCGg-type backbone conformation' stop_ save_ ################################## # Molecular system description # ################################## save_system_BEVSLD _Saveframe_category molecular_system _Mol_system_name 'D-loop from cloverleaf 1 of bovine enterovirus 1 RNA' _Abbreviation_common BEVSLD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BEVSLDap $BEVSLDap stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BEVSLDap _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'D-loop from cloverleaf 1 of bovine enterovirus 1 RNA' _Abbreviation_common BEVSLDap _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence GGCGUUCGUUAGAACGUC loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 C 4 G 5 U 6 U 7 C 8 G 9 U 10 U 11 A 12 G 13 A 14 A 15 C 16 G 17 U 18 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 _Strain $BEVSLDap 'bovine enterovirus 1' 12064 Viruses . Enterovirus 'bovine enterovirus 1' 'VG 527' 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 $BEVSLDap 'enzymatic semisynthesis' . . . . . 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 $BEVSLDap 1.0 mM [U-15N] H2O 90 % . D2O 10 % . KH2PO4/K2HPO4 10 mM . KCl 40 mM . EDTA 0.2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BEVSLDap 0.9 mM '[U-13C; U-15N]' H2O 90 % . D2O 10 % . KH2PO4/K2HPO4 10 mM . KCl 40 mM . EDTA 0.2 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BEVSLDap 0.9 mM '[U-13C; U-15N]' D2O 99.99 % . KH2PO4/K2HPO4 10 mM . KCl 40 mM . EDTA 0.2 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version '6.1, rev. c' loop_ _Task collection processing stop_ _Details 'Varian Inc.' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.9 loop_ _Task 'data analysis' stop_ _Details Bartels save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task 'structure solution' stop_ _Details Herrmann save_ save_FOUND _Saveframe_category software _Name FOUND _Version 'implemented in CYANA-1.0.6' loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_OPAL _Saveframe_category software _Name OPAL _Version 2.6 loop_ _Task refinement stop_ _Details Luginbuhl save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_(1H,15N)-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-HSQC _Sample_label . save_ save_(1H,15N)-CPMG-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-CPMG-NOESY _Sample_label . save_ save_(1H,1H)-H5(C5C4N)H_3 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-H5(C5C4N)H _Sample_label . save_ save_(1H,1H)-HCCNH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-HCCNH-TOCSY _Sample_label . save_ save_(1H,1H)-HCCH-TOCSY_(A)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(1H,1H)-HCCH-TOCSY (A)' _Sample_label . save_ save_(1H,1H)-HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-HCCH-COSY _Sample_label . save_ save_(1H,15N)-2bond-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-2bond-HSQC _Sample_label . save_ save_(1H,13C)-H(N)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,13C)-H(N)CO _Sample_label . save_ save_(1H,13C)-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,13C)-HSQC _Sample_label . save_ save_3D_(1H,1H,13C)-HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H,1H,13C)-HCCH-COSY' _Sample_label . save_ save_3D_(1H,1H,13C)-HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H,1H,13C)-HCCH-TOCSY' _Sample_label . save_ save_(1H,15N)-HCN_12 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-HCN _Sample_label . save_ save_3D_(1H,1H,13C)-NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H,1H,13C)-NOESY-HSQC' _Sample_label . save_ save_(1H,31P)-HCP-CCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,31P)-HCP-CCH-TOCSY _Sample_label . save_ save_(1H,1H)-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-NOESY _Sample_label . save_ save_HNN-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNN-COSY _Sample_label . save_ save_(1H,13C)-HCCH-E.COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,13C)-HCCH-E.COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-CPMG-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-H5(C5C4N)H _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-HCCNH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(1H,1H)-HCCH-TOCSY (A)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-2bond-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,13C)-H(N)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,13C)-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H,1H,13C)-HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H,1H,13C)-HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,15N)-HCN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (1H,1H,13C)-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,31P)-HCP-CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,1H)-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNN-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name (1H,13C)-HCCH-E.COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.2 0.2 pH pressure 1 . atm temperature 298 1 K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.2 0.2 pH pressure 1 . atm temperature 283 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636 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_chemical_shift_set_25C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BEVSLDap _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 G C5' C 65.412 0.400 1 2 . 1 G H5' H 4.268 0.020 2 3 . 1 G H5'' H 4.452 0.020 2 4 . 1 G C4' C 81.814 0.400 1 5 . 1 G H4' H 4.538 0.020 1 6 . 1 G C3' C 72.811 0.400 1 7 . 1 G H3' H 4.685 0.020 1 8 . 1 G C2' C 73.877 0.400 1 9 . 1 G H2' H 4.796 0.020 1 10 . 1 G C1' C 90.834 0.400 1 11 . 1 G H1' H 5.803 0.020 1 12 . 1 G N9 N 170.912 0.400 1 13 . 1 G N1 N 149.850 0.400 1 14 . 1 G H1 H 12.884 0.020 1 15 . 1 G N7 N 231.543 0.400 1 16 . 1 G C8 C 138.039 0.400 1 17 . 1 G H8 H 8.191 0.020 1 18 . 2 G P P -0.599 0.000 1 19 . 2 G C5' C 64.094 0.400 1 20 . 2 G H5' H 4.204 0.020 2 21 . 2 G H5'' H 4.510 0.020 2 22 . 2 G C4' C 80.795 0.400 1 23 . 2 G H4' H 4.502 0.020 1 24 . 2 G C3' C 71.237 0.400 1 25 . 2 G H3' H 4.499 0.020 1 26 . 2 G C2' C 73.889 0.400 1 27 . 2 G H2' H 4.667 0.020 1 28 . 2 G C1' C 91.874 0.400 1 29 . 2 G H1' H 5.894 0.020 1 30 . 2 G N9 N 171.962 0.400 1 31 . 2 G N1 N 147.172 0.400 1 32 . 2 G H1 H 11.640 0.020 1 33 . 2 G N7 N 233.846 0.400 1 34 . 2 G C8 C 135.647 0.400 1 35 . 2 G H8 H 7.533 0.020 1 36 . 3 C P P -1.054 0.000 1 37 . 3 C C5' C 62.755 0.400 1 38 . 3 C H5' H 4.080 0.020 2 39 . 3 C H5'' H 4.513 0.020 2 40 . 3 C C4' C 80.275 0.400 1 41 . 3 C H4' H 4.388 0.020 1 42 . 3 C C3' C 70.700 0.400 1 43 . 3 C H3' H 4.539 0.020 1 44 . 3 C C2' C 74.389 0.400 1 45 . 3 C H2' H 4.466 0.020 1 46 . 3 C C1' C 92.165 0.400 1 47 . 3 C H1' H 5.515 0.020 1 48 . 3 C N1 N 152.329 0.400 1 49 . 3 C N4 N 100.405 0.400 1 50 . 3 C H41 H 6.684 0.020 2 51 . 3 C H42 H 8.234 0.020 2 52 . 3 C C5 C 96.643 0.400 1 53 . 3 C H5 H 5.475 0.020 1 54 . 3 C C6 C 138.451 0.400 1 55 . 3 C H6 H 7.677 0.020 1 56 . 4 G P P -0.498 0.000 1 57 . 4 G C5' C 64.590 0.400 1 58 . 4 G H5' H 4.072 0.020 2 59 . 4 G H5'' H 4.416 0.020 2 60 . 4 G C4' C 80.746 0.400 1 61 . 4 G H4' H 4.451 0.020 1 62 . 4 G C3' C 71.772 0.400 1 63 . 4 G H3' H 4.473 0.020 1 64 . 4 G C2' C 73.877 0.400 1 65 . 4 G H2' H 4.491 0.020 1 66 . 4 G C1' C 91.892 0.400 1 67 . 4 G H1' H 5.692 0.020 1 68 . 4 G N9 N 170.482 0.400 1 69 . 4 G N1 N 148.942 0.400 1 70 . 4 G H1 H 12.835 0.020 1 71 . 4 G N7 N 236.864 0.400 1 72 . 4 G C8 C 134.621 0.400 1 73 . 4 G H8 H 7.468 0.020 1 74 . 5 U P P -1.424 0.000 1 75 . 5 U C5' C 63.011 0.400 1 76 . 5 U H5' H 4.059 0.020 2 77 . 5 U H5'' H 4.532 0.020 2 78 . 5 U C4' C 80.504 0.400 1 79 . 5 U H4' H 4.398 0.020 1 80 . 5 U C3' C 70.698 0.400 1 81 . 5 U H3' H 4.458 0.020 1 82 . 5 U C2' C 73.864 0.400 1 83 . 5 U H2' H 4.397 0.020 1 84 . 5 U C1' C 92.438 0.400 1 85 . 5 U H1' H 5.515 0.020 1 86 . 5 U N1 N 148.091 0.400 1 87 . 5 U N3 N 164.043 0.400 1 88 . 5 U H3 H 14.283 0.020 1 89 . 5 U C5 C 101.212 0.400 1 90 . 5 U H5 H 5.039 0.020 1 91 . 5 U C6 C 140.473 0.400 1 92 . 5 U H6 H 7.787 0.020 1 93 . 6 U P P -1.117 0.000 1 94 . 6 U C5' C 63.160 0.400 1 95 . 6 U H5' H 4.066 0.020 2 96 . 6 U H5'' H 4.512 0.020 2 97 . 6 U C4' C 80.623 0.400 1 98 . 6 U H4' H 4.389 0.020 1 99 . 6 U C3' C 70.902 0.400 1 100 . 6 U H3' H 4.465 0.020 1 101 . 6 U C2' C 74.067 0.400 1 102 . 6 U H2' H 4.370 0.020 1 103 . 6 U C1' C 92.155 0.400 1 104 . 6 U H1' H 5.614 0.020 1 105 . 6 U N1 N 148.718 0.400 1 106 . 6 U N3 N 164.119 0.400 1 107 . 6 U H3 H 13.645 0.020 1 108 . 6 U C5 C 101.938 0.400 1 109 . 6 U H5 H 5.523 0.020 1 110 . 6 U C6 C 141.051 0.400 1 111 . 6 U H6 H 7.951 0.020 1 112 . 7 C P P -0.794 0.000 1 113 . 7 C C5' C 63.829 0.400 1 114 . 7 C H5' H 4.052 0.020 2 115 . 7 C H5'' H 4.424 0.020 2 116 . 7 C C4' C 80.517 0.400 1 117 . 7 C H4' H 4.343 0.020 1 118 . 7 C C3' C 71.241 0.400 1 119 . 7 C H3' H 4.286 0.020 1 120 . 7 C C2' C 74.153 0.400 1 121 . 7 C H2' H 4.480 0.020 1 122 . 7 C C1' C 92.456 0.400 1 123 . 7 C H1' H 5.464 0.020 1 124 . 7 C N1 N 152.474 0.400 1 125 . 7 C N4 N 99.100 0.400 1 126 . 7 C H41 H 6.636 0.020 2 127 . 7 C H42 H 8.046 0.020 2 128 . 7 C C5 C 96.321 0.400 1 129 . 7 C H5 H 5.463 0.020 1 130 . 7 C C6 C 139.505 0.400 1 131 . 7 C H6 H 7.603 0.020 1 132 . 8 G P P -0.810 0.000 1 133 . 8 G C5' C 64.854 0.400 1 134 . 8 G H5' H 3.997 0.020 2 135 . 8 G H5'' H 4.286 0.020 2 136 . 8 G C4' C 81.581 0.400 1 137 . 8 G H4' H 4.334 0.020 1 138 . 8 G C3' C 73.591 0.400 1 139 . 8 G H3' H 4.378 0.020 1 140 . 8 G C2' C 74.389 0.400 1 141 . 8 G H2' H 4.263 0.020 1 142 . 8 G C1' C 90.589 0.400 1 143 . 8 G H1' H 5.474 0.020 1 144 . 8 G N9 N 170.623 0.400 1 145 . 8 G N1 N 147.792 0.400 1 146 . 8 G H1 H 10.463 0.020 1 147 . 8 G N7 N 238.023 0.400 1 148 . 8 G C8 C 135.637 0.400 1 149 . 8 G H8 H 7.598 0.020 1 150 . 9 U P P -0.933 0.000 1 151 . 9 U C5' C 65.915 0.400 1 152 . 9 U H5' H 3.846 0.020 2 153 . 9 U H5'' H 4.015 0.020 2 154 . 9 U C4' C 83.672 0.400 1 155 . 9 U H4' H 3.909 0.020 1 156 . 9 U C3' C 75.990 0.400 1 157 . 9 U H3' H 4.227 0.020 1 158 . 9 U C2' C 74.153 0.400 1 159 . 9 U H2' H 4.106 0.020 1 160 . 9 U C1' C 88.462 0.400 1 161 . 9 U H1' H 5.540 0.020 1 162 . 9 U N1 N 144.725 0.400 1 163 . 9 U C5 C 103.360 0.400 1 164 . 9 U H5 H 5.449 0.020 1 165 . 9 U C6 C 141.635 0.400 1 166 . 9 U H6 H 7.556 0.020 1 167 . 10 U P P -0.815 0.000 1 168 . 10 U C5' C 66.206 0.400 1 169 . 10 U H5' H 3.361 0.020 2 170 . 10 U H5'' H 3.682 0.020 2 171 . 10 U C4' C 83.414 0.400 1 172 . 10 U H4' H 4.042 0.020 1 173 . 10 U C3' C 76.282 0.400 1 174 . 10 U H3' H 4.427 0.020 1 175 . 10 U C2' C 74.686 0.400 1 176 . 10 U H2' H 4.105 0.020 1 177 . 10 U C1' C 88.452 0.400 1 178 . 10 U H1' H 5.666 0.020 1 179 . 10 U N1 N 145.115 0.400 1 180 . 10 U C5 C 103.743 0.400 1 181 . 10 U H5 H 5.628 0.020 1 182 . 10 U C6 C 142.093 0.400 1 183 . 10 U H6 H 7.489 0.020 1 184 . 11 A P P -0.959 0.000 1 185 . 11 A C5' C 67.004 0.400 1 186 . 11 A H5' H 4.216 0.020 2 187 . 11 A H5'' H 4.319 0.020 2 188 . 11 A C4' C 82.883 0.400 1 189 . 11 A H4' H 4.523 0.020 1 190 . 11 A C3' C 75.722 0.400 1 191 . 11 A H3' H 5.216 0.020 1 192 . 11 A C2' C 75.459 0.400 1 193 . 11 A H2' H 4.765 0.020 1 194 . 11 A C1' C 90.055 0.400 1 195 . 11 A H1' H 6.068 0.020 1 196 . 11 A N9 N 171.641 0.400 1 197 . 11 A N3 N 222.011 0.400 1 198 . 11 A C2 C 153.743 0.400 1 199 . 11 A H2 H 8.017 0.020 1 200 . 11 A N1 N 225.752 0.400 1 201 . 11 A N7 N 231.241 0.400 1 202 . 11 A C8 C 141.494 0.400 1 203 . 11 A H8 H 8.223 0.020 1 204 . 12 G C5' C 68.066 0.400 1 205 . 12 G H5' H 4.295 0.020 2 206 . 12 G H5'' H 4.357 0.020 2 207 . 12 G C4' C 81.831 0.400 1 208 . 12 G H4' H 4.453 0.020 1 209 . 12 G C3' C 73.356 0.400 1 210 . 12 G H3' H 4.369 0.020 1 211 . 12 G C2' C 73.628 0.400 1 212 . 12 G H2' H 4.556 0.020 1 213 . 12 G C1' C 90.575 0.400 1 214 . 12 G H1' H 4.984 0.020 1 215 . 12 G N9 N 170.465 0.400 1 216 . 12 G N1 N 148.481 0.400 1 217 . 12 G H1 H 12.126 0.020 1 218 . 12 G N7 N 235.149 0.400 1 219 . 12 G C8 C 136.328 0.400 1 220 . 12 G H8 H 7.777 0.020 1 221 . 13 A P P -0.664 0.000 1 222 . 13 A C5' C 64.314 0.400 1 223 . 13 A H5' H 4.143 0.020 2 224 . 13 A H5'' H 4.480 0.020 2 225 . 13 A C4' C 80.776 0.400 1 226 . 13 A H4' H 4.468 0.020 1 227 . 13 A C3' C 71.731 0.400 1 228 . 13 A H3' H 4.609 0.020 1 229 . 13 A C2' C 74.139 0.400 1 230 . 13 A H2' H 4.530 0.020 1 231 . 13 A C1' C 91.644 0.400 1 232 . 13 A H1' H 5.857 0.020 1 233 . 13 A N9 N 172.016 0.400 1 234 . 13 A N3 N 213.755 0.400 1 235 . 13 A C2 C 151.457 0.400 1 236 . 13 A H2 H 7.100 0.020 1 237 . 13 A N1 N 222.721 0.400 1 238 . 13 A N7 N 230.753 0.400 1 239 . 13 A C8 C 138.219 0.400 1 240 . 13 A H8 H 7.753 0.020 1 241 . 14 A P P -1.010 0.000 1 242 . 14 A C5' C 63.522 0.400 1 243 . 14 A H5' H 4.076 0.020 2 244 . 14 A H5'' H 4.546 0.020 2 245 . 14 A C4' C 80.493 0.400 1 246 . 14 A H4' H 4.437 0.020 1 247 . 14 A C3' C 70.990 0.400 1 248 . 14 A H3' H 4.548 0.020 1 249 . 14 A C2' C 74.377 0.400 1 250 . 14 A H2' H 4.398 0.020 1 251 . 14 A C1' C 91.115 0.400 1 252 . 14 A H1' H 5.861 0.020 1 253 . 14 A N9 N 172.829 0.400 1 254 . 14 A N3 N 213.064 0.400 1 255 . 14 A C2 C 152.403 0.400 1 256 . 14 A H2 H 7.688 0.020 1 257 . 14 A N1 N 223.473 0.400 1 258 . 14 A N7 N 231.321 0.400 1 259 . 14 A C8 C 137.594 0.400 1 260 . 14 A H8 H 7.835 0.020 1 261 . 15 C P P -0.937 0.000 1 262 . 15 C C5' C 63.291 0.400 1 263 . 15 C H5' H 3.987 0.020 2 264 . 15 C H5'' H 4.423 0.020 2 265 . 15 C C4' C 80.243 0.400 1 266 . 15 C H4' H 4.325 0.020 1 267 . 15 C C3' C 70.980 0.400 1 268 . 15 C H3' H 4.327 0.020 1 269 . 15 C C2' C 74.130 0.400 1 270 . 15 C H2' H 4.382 0.020 1 271 . 15 C C1' C 91.913 0.400 1 272 . 15 C H1' H 5.303 0.020 1 273 . 15 C N1 N 151.698 0.400 1 274 . 15 C N4 N 99.635 0.400 1 275 . 15 C H41 H 6.690 0.020 2 276 . 15 C H42 H 8.137 0.020 2 277 . 15 C C5 C 96.190 0.400 1 278 . 15 C H5 H 5.133 0.020 1 279 . 15 C C6 C 138.524 0.400 1 280 . 15 C H6 H 7.367 0.020 1 281 . 16 G P P -0.630 0.000 1 282 . 16 G C5' C 64.076 0.400 1 283 . 16 G H5' H 4.010 0.020 2 284 . 16 G H5'' H 4.413 0.020 2 285 . 16 G C4' C 80.762 0.400 1 286 . 16 G H4' H 4.389 0.020 1 287 . 16 G C3' C 71.496 0.400 1 288 . 16 G H3' H 4.327 0.020 1 289 . 16 G C2' C 73.855 0.400 1 290 . 16 G H2' H 4.614 0.020 1 291 . 16 G C1' C 91.893 0.400 1 292 . 16 G H1' H 5.646 0.020 1 293 . 16 G N9 N 171.040 0.400 1 294 . 16 G N1 N 149.577 0.400 1 295 . 16 G H1 H 13.122 0.020 1 296 . 16 G N7 N 238.055 0.400 1 297 . 16 G C8 C 134.417 0.400 1 298 . 16 G H8 H 7.377 0.020 1 299 . 17 U P P -1.354 0.000 1 300 . 17 U C5' C 62.738 0.400 1 301 . 17 U H5' H 3.999 0.020 2 302 . 17 U H5'' H 4.458 0.020 2 303 . 17 U C4' C 81.287 0.400 1 304 . 17 U H4' H 4.330 0.020 1 305 . 17 U C3' C 70.702 0.400 1 306 . 17 U H3' H 4.457 0.020 1 307 . 17 U C2' C 74.398 0.400 1 308 . 17 U H2' H 4.018 0.020 1 309 . 17 U C1' C 92.961 0.400 1 310 . 17 U H1' H 5.472 0.020 1 311 . 17 U N1 N 147.265 0.400 1 312 . 17 U N3 N 160.449 0.400 1 313 . 17 U H3 H 12.226 0.020 1 314 . 17 U C5 C 102.341 0.400 1 315 . 17 U H5 H 5.360 0.020 1 316 . 17 U C6 C 139.301 0.400 1 317 . 17 U H6 H 7.719 0.020 1 318 . 18 C P P -1.272 0.000 1 319 . 18 C C5' C 64.336 0.400 1 320 . 18 C H5' H 4.048 0.020 2 321 . 18 C H5'' H 4.521 0.020 2 322 . 18 C C4' C 83.944 0.400 1 323 . 18 C H4' H 4.325 0.020 1 324 . 18 C C3' C 76.527 0.400 1 325 . 18 C H3' H 4.957 0.020 1 326 . 18 C C2' C 83.433 0.400 1 327 . 18 C H2' H 4.622 0.020 1 328 . 18 C C1' C 90.058 0.400 1 329 . 18 C H1' H 6.150 0.020 1 330 . 18 C N1 N 152.594 0.400 1 331 . 18 C N4 N 100.418 0.400 1 332 . 18 C H41 H 6.946 0.020 2 333 . 18 C H42 H 8.555 0.020 2 334 . 18 C C5 C 97.440 0.400 1 335 . 18 C H5 H 5.628 0.020 1 336 . 18 C C6 C 141.625 0.400 1 337 . 18 C H6 H 7.514 0.020 1 stop_ save_ save_chemical_shift_set_10C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BEVSLDap _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 G C2' C 73.459 0.400 1 2 . 1 G H2' H 4.620 0.020 1 3 . 1 G C1' C 91.040 0.400 1 4 . 1 G H1' H 5.633 0.020 1 5 . 1 G N9 N 170.740 0.400 1 6 . 1 G C2 C 154.520 0.400 1 7 . 1 G N1 N 149.882 0.400 1 8 . 1 G H1 H 12.822 0.020 1 9 . 1 G C6 C 161.165 0.400 1 10 . 1 G N7 N 231.172 0.400 1 11 . 1 G H8 H 8.030 0.020 1 12 . 2 G C2' C 73.639 0.400 1 13 . 2 G H2' H 4.488 0.020 1 14 . 2 G C1' C 91.331 0.400 1 15 . 2 G H1' H 5.735 0.020 1 16 . 2 G N9 N 171.842 0.400 1 17 . 2 G C2 C 154.298 0.400 1 18 . 2 G N2 N 74.598 0.400 1 19 . 2 G H21 H 6.107 0.020 2 20 . 2 G N1 N 147.107 0.400 1 21 . 2 G H1 H 11.587 0.020 1 22 . 2 G C6 C 159.808 0.400 1 23 . 2 G N7 N 233.497 0.400 1 24 . 2 G H8 H 7.360 0.020 1 25 . 3 C C5' C 62.389 0.400 1 26 . 3 C H5' H 3.911 0.020 2 27 . 3 C H5'' H 4.351 0.020 2 28 . 3 C C3' C 70.219 0.400 1 29 . 3 C H3' H 4.359 0.020 1 30 . 3 C C1' C 91.804 0.400 1 31 . 3 C H1' H 5.336 0.020 1 32 . 3 C N3 N 198.276 0.400 1 33 . 3 C N4 N 100.407 0.400 1 34 . 3 C H41 H 6.701 0.020 2 35 . 3 C H42 H 8.110 0.020 2 36 . 3 C C5 C 96.540 0.400 1 37 . 3 C H5 H 5.330 0.020 1 38 . 4 G C3' C 71.186 0.400 1 39 . 4 G H3' H 4.346 0.020 1 40 . 4 G C1' C 91.443 0.400 1 41 . 4 G H1' H 5.523 0.020 1 42 . 4 G N9 N 170.309 0.400 1 43 . 4 G C2 C 154.788 0.400 1 44 . 4 G N2 N 76.151 0.400 1 45 . 4 G H21 H 5.887 0.020 2 46 . 4 G H22 H 8.059 0.020 2 47 . 4 G N1 N 148.875 0.400 1 48 . 4 G H1 H 12.720 0.020 1 49 . 4 G C6 C 159.876 0.400 1 50 . 4 G N7 N 236.695 0.400 1 51 . 4 G H8 H 7.316 0.020 1 52 . 5 U C5' C 62.522 0.400 1 53 . 5 U H5' H 3.879 0.020 2 54 . 5 U H5'' H 4.380 0.020 2 55 . 5 U C1' C 92.115 0.400 1 56 . 5 U H1' H 5.340 0.020 1 57 . 5 U C2 C 151.293 0.400 1 58 . 5 U N3 N 164.039 0.400 1 59 . 5 U H3 H 14.199 0.020 1 60 . 5 U C4 C 167.273 0.400 1 61 . 5 U C5 C 100.744 0.400 1 62 . 5 U H5 H 4.869 0.020 1 63 . 6 U C5' C 62.736 0.400 1 64 . 6 U H5' H 3.883 0.020 2 65 . 6 U H5'' H 4.338 0.020 2 66 . 6 U C1' C 91.808 0.400 1 67 . 6 U H1' H 5.451 0.020 1 68 . 6 U C2 C 151.060 0.400 1 69 . 6 U N3 N 164.146 0.400 1 70 . 6 U H3 H 13.552 0.020 1 71 . 6 U C4 C 167.476 0.400 1 72 . 6 U C5 C 101.512 0.400 1 73 . 6 U H5 H 5.366 0.020 1 74 . 7 C C3' C 70.929 0.400 1 75 . 7 C H3' H 4.106 0.020 1 76 . 7 C C1' C 92.251 0.400 1 77 . 7 C H1' H 5.280 0.020 1 78 . 7 C N3 N 197.402 0.400 1 79 . 7 C N4 N 99.187 0.400 1 80 . 7 C H41 H 6.617 0.020 2 81 . 7 C H42 H 7.931 0.020 2 82 . 7 C C5 C 96.203 0.400 1 83 . 7 C H5 H 5.292 0.020 1 84 . 8 G C5' C 64.288 0.400 1 85 . 8 G H5' H 3.826 0.020 2 86 . 8 G H5'' H 4.129 0.020 2 87 . 8 G C4' C 81.135 0.400 1 88 . 8 G H4' H 4.158 0.020 1 89 . 8 G C2' C 74.009 0.400 1 90 . 8 G H2' H 4.049 0.020 1 91 . 8 G C1' C 90.525 0.400 1 92 . 8 G H1' H 5.301 0.020 1 93 . 8 G N9 N 170.482 0.400 1 94 . 8 G C2 C 154.555 0.400 1 95 . 8 G N1 N 147.812 0.400 1 96 . 8 G H1 H 10.438 0.020 1 97 . 8 G C6 C 159.265 0.400 1 98 . 8 G N7 N 237.827 0.400 1 99 . 8 G H8 H 7.451 0.020 1 100 . 9 U C5' C 65.418 0.400 1 101 . 9 U H5' H 3.671 0.020 2 102 . 9 U H5'' H 3.866 0.020 2 103 . 9 U C4' C 83.245 0.400 1 104 . 9 U H4' H 3.735 0.020 1 105 . 9 U C3' C 75.564 0.400 1 106 . 9 U H3' H 4.014 0.020 1 107 . 9 U C2' C 73.844 0.400 1 108 . 9 U H2' H 3.957 0.020 1 109 . 9 U C1' C 88.212 0.400 1 110 . 9 U H1' H 5.366 0.020 1 111 . 9 U C5 C 102.940 0.400 1 112 . 9 U H5 H 5.269 0.020 1 113 . 10 U C5' C 65.839 0.400 1 114 . 10 U H5' H 3.133 0.020 2 115 . 10 U H5'' H 3.492 0.020 2 116 . 10 U C4' C 82.987 0.400 1 117 . 10 U H4' H 3.852 0.020 1 118 . 10 U C3' C 76.105 0.400 1 119 . 10 U H3' H 4.242 0.020 1 120 . 10 U C2' C 74.579 0.400 1 121 . 10 U H2' H 3.928 0.020 1 122 . 10 U C1' C 88.073 0.400 1 123 . 10 U H1' H 5.493 0.020 1 124 . 10 U C5 C 103.290 0.400 1 125 . 10 U H5 H 5.439 0.020 1 126 . 11 A C5' C 66.685 0.400 1 127 . 11 A H5' H 4.056 0.020 2 128 . 11 A H5'' H 4.190 0.020 2 129 . 11 A C4' C 82.314 0.400 1 130 . 11 A H4' H 4.355 0.020 1 131 . 11 A N9 N 171.643 0.400 1 132 . 11 A N3 N 221.932 0.400 1 133 . 11 A H2 H 7.840 0.020 1 134 . 11 A N1 N 225.144 0.400 1 135 . 11 A N7 N 230.803 0.400 1 136 . 11 A H8 H 8.058 0.020 1 137 . 12 G C5' C 67.906 0.400 1 138 . 12 G H5' H 4.122 0.020 2 139 . 12 G H5'' H 4.198 0.020 2 140 . 12 G C4' C 81.428 0.400 1 141 . 12 G H4' H 4.267 0.020 1 142 . 12 G N9 N 170.220 0.400 1 143 . 12 G C2 C 154.287 0.400 1 144 . 12 G N2 N 76.561 0.400 1 145 . 12 G N1 N 148.365 0.400 1 146 . 12 G H1 H 12.012 0.020 1 147 . 12 G C6 C 159.910 0.400 1 148 . 12 G N7 N 234.859 0.400 1 149 . 12 G H8 H 7.593 0.020 1 150 . 13 A C3' C 71.022 0.400 1 151 . 13 A H3' H 4.473 0.020 1 152 . 13 A C1' C 91.331 0.400 1 153 . 13 A H1' H 5.685 0.020 1 154 . 13 A N9 N 171.902 0.400 1 155 . 13 A N3 N 213.128 0.400 1 156 . 13 A H2 H 6.917 0.020 1 157 . 13 A N1 N 222.389 0.400 1 158 . 13 A N6 N 85.176 0.400 1 159 . 13 A H61 H 6.402 0.020 2 160 . 13 A H62 H 7.712 0.020 2 161 . 13 A N7 N 230.611 0.400 1 162 . 13 A H8 H 7.588 0.020 1 163 . 14 A C5' C 62.878 0.400 1 164 . 14 A H5' H 3.905 0.020 2 165 . 14 A H5'' H 4.406 0.020 2 166 . 14 A C1' C 90.718 0.400 1 167 . 14 A H1' H 5.715 0.020 1 168 . 14 A N9 N 172.767 0.400 1 169 . 14 A N3 N 212.400 0.400 1 170 . 14 A H2 H 7.510 0.020 1 171 . 14 A N1 N 223.230 0.400 1 172 . 14 A N6 N 87.301 0.400 1 173 . 14 A H61 H 6.478 0.020 2 174 . 14 A H62 H 7.960 0.020 2 175 . 14 A N7 N 231.225 0.400 1 176 . 14 A H8 H 7.686 0.020 1 177 . 15 C C5' C 62.790 0.400 1 178 . 15 C H5' H 3.822 0.020 2 179 . 15 C H5'' H 4.271 0.020 2 180 . 15 C C1' C 91.533 0.400 1 181 . 15 C H1' H 5.137 0.020 1 182 . 15 C N3 N 198.349 0.400 1 183 . 15 C N4 N 99.674 0.400 1 184 . 15 C H41 H 6.677 0.020 2 185 . 15 C H42 H 8.052 0.020 2 186 . 15 C C5 C 96.001 0.400 1 187 . 15 C H5 H 4.973 0.020 1 188 . 16 G C3' C 71.028 0.400 1 189 . 16 G H3' H 4.170 0.020 1 190 . 16 G C2' C 73.494 0.400 1 191 . 16 G H2' H 4.435 0.020 1 192 . 16 G C1' C 91.416 0.400 1 193 . 16 G H1' H 5.471 0.020 1 194 . 16 G N9 N 170.902 0.400 1 195 . 16 G C2 C 154.694 0.400 1 196 . 16 G N2 N 76.393 0.400 1 197 . 16 G N1 N 149.442 0.400 1 198 . 16 G H1 H 13.006 0.020 1 199 . 16 G C6 C 159.774 0.400 1 200 . 16 G N7 N 237.786 0.400 1 201 . 16 G H8 H 7.220 0.020 1 202 . 17 U C5' C 62.355 0.400 1 203 . 17 U H5' H 3.823 0.020 2 204 . 17 U H5'' H 4.297 0.020 2 205 . 17 U C4' C 80.850 0.400 1 206 . 17 U H4' H 4.154 0.020 1 207 . 17 U C2' C 74.034 0.400 1 208 . 17 U H2' H 3.856 0.020 1 209 . 17 U C1' C 92.697 0.400 1 210 . 17 U H1' H 5.274 0.020 1 211 . 17 U C2 C 153.133 0.400 1 212 . 17 U N3 N 160.429 0.400 1 213 . 17 U H3 H 12.183 0.020 1 214 . 17 U C4 C 164.728 0.400 1 215 . 17 U C5 C 102.023 0.400 1 216 . 17 U H5 H 5.193 0.020 1 217 . 18 C C5' C 63.938 0.400 1 218 . 18 C H5' H 3.875 0.020 2 219 . 18 C H5'' H 4.370 0.020 2 220 . 18 C C4' C 83.493 0.400 1 221 . 18 C H4' H 4.139 0.020 1 222 . 18 C C3' C 76.128 0.400 1 223 . 18 C H3' H 4.796 0.020 1 224 . 18 C C2' C 83.287 0.400 1 225 . 18 C H2' H 4.444 0.020 1 226 . 18 C N3 N 197.653 0.400 1 227 . 18 C N4 N 100.447 0.400 1 228 . 18 C H41 H 6.894 0.020 2 229 . 18 C H42 H 8.463 0.020 2 230 . 18 C C5 C 97.268 0.400 1 231 . 18 C H5 H 5.462 0.020 1 stop_ save_ ######################## # Coupling constants # ######################## save_3JH1H2_values _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name BEVSLDap _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JH1H2 1 G H1' 1 G H2' 2.6 . . 1.0 2 3JH1H2 2 G H1' 2 G H2' 1.4 . . 1.0 3 3JH1H2 3 C H1' 3 C H2' 1.3 . . 1.0 4 3JH1H2 4 G H1' 4 G H2' 0.4 . . 1.0 5 3JH1H2 5 U H1' 5 U H2' 0.3 . . 1.0 6 3JH1H2 6 U H1' 6 U H2' 0.9 . . 1.0 7 3JH1H2 7 C H1' 7 C H2' 0.5 . . 1.0 8 3JH1H2 8 G H1' 8 G H2' 2.0 . . 1.0 9 3JH1H2 9 U H1' 9 U H2' 7.0 . . 1.0 10 3JH1H2 10 U H1' 10 U H2' 7.0 . . 1.0 11 3JH1H2 11 A H1' 11 A H2' 4.0 . . 1.0 12 3JH1H2 13 A H1' 13 A H2' 0.0 . . 1.0 13 3JH1H2 14 A H1' 14 A H2' 0.0 . . 1.0 14 3JH1H2 15 C H1' 15 C H2' 1.4 . . 1.0 15 3JH1H2 16 G H1' 16 G H2' 2.5 . . 1.0 16 3JH1H2 17 U H1' 17 U H2' 0.9 . . 1.0 17 3JH1H2 18 C H1' 18 C H2' 2.8 . . 1.0 stop_ save_