data_15786 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N NMR assignments of duck HBV primer loop of the epsilon encapsidation signal ; _BMRB_accession_number 15786 _BMRB_flat_file_name bmr15786.str _Entry_type original _Submission_date 2008-05-28 _Accession_date 2008-05-28 _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 'Van der Werf' Ramon M. . 2 Girard Frederic C. . 3 Nelissen Frank M. . 4 Tessari Marco M. . 5 Wijmenga Sybren S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 285 "13C chemical shifts" 187 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-14 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-09-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N NMR assignments of Duck HBV primer loop of the encapsidation signal epsilon' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636890 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van der Werf' Ramon M. . 2 Girard Frederic C. . 3 Nelissen Frank . . 4 Tessari Marco . . 5 Wijmenga Sybren S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 143 _Page_last 145 _Year 2008 _Details . loop_ _Keyword Duck Epsilon 'Hepatitis B Virus' 'Primer loop' RNA stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name edhbv _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label primer_loop $EDHBVwt 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_EDHBVwt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common EDHBVwt _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GGACGAUCUUUACGUCCGCU UCGGCGGACUGUCGUCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 C 5 G 6 A 7 U 8 C 9 U 10 U 11 U 12 A 13 C 14 G 15 U 16 C 17 C 18 G 19 C 20 U 21 U 22 C 23 G 24 G 25 C 26 G 27 G 28 A 29 C 30 U 31 G 32 U 33 C 34 G 35 U 36 C 37 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 _Details $EDHBVwt 'Hepatitis B Virus' 10407 Viruses . Orthohepadnavirus 'Hepatitis B Virus' 'Hepatitis B Virus that infects the duck' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $EDHBVwt 'enzymatic semisynthesis' . Escherichia coli . . 'T7 Polymerase was used to transcribe the RNA' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled(H2O) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EDHBVwt 0.19 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_labeled(H2O) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EDHBVwt 1.00 mM '[U-99% 13C; U-99% 15N]' EDTA 0.1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' DSS 1.5 mM 'natural abundance' stop_ save_ save_unlabeled(D2O) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EDHBVwt 0.19 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_Varian_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_Varian_800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabeled(H2O) save_ save_2D_HCCH-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-COSY' _Sample_label $labeled(H2O) save_ save_2D_H1/3(N1/3)C2_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H1/3(N1/3)C2' _Sample_label $labeled(H2O) save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $labeled(H2O) save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabeled(D2O) save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $unlabeled(D2O) save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $labeled(H2O) save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $labeled(H2O) save_ save_H5(C5)C4_9 _Saveframe_category NMR_applied_experiment _Experiment_name H5(C5)C4 _Sample_label $labeled(H2O) save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $labeled(H2O) save_ save_3D-HCN_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HCN _Sample_label $labeled(H2O) save_ save_H1/3(N1/3)C4/6_12 _Saveframe_category NMR_applied_experiment _Experiment_name H1/3(N1/3)C4/6 _Sample_label $labeled(H2O) save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $labeled(H2O) save_ ####################### # Sample conditions # ####################### save_5C_labelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 23.0 2 mM pH 6.5 0.05 pH pressure 1 . atm temperature 278 1 K stop_ save_ save_15C_labelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 23.0 2 mM pH 6.5 0.05 pH pressure 1 . atm temperature 288 1 K stop_ save_ save_25C_labelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 23.0 2 mM pH 6.5 0.05 pH pressure 1 . atm temperature 298 1 K stop_ save_ save_5C_unlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 12.0 2 mM pH 6.5 0.05 pH pressure 1 . atm temperature 278 1 K stop_ save_ save_15C_unlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 12.0 2 mM pH 6.5 0.05 pH pressure 1 . atm temperature 288 1 K stop_ save_ save_25C_unlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 12.0 2 mM pH 6.5 0.05 pH pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS added for chemical shift referencing' 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 'methylene protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methylene protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methylene protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_5C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $labeled(H2O) stop_ _Sample_conditions_label $5C_labelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name primer_loop _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 15 15 U H3 H 14.48 0.01 1 2 15 15 U N3 N 162.978 0.2 1 3 20 20 U H3 H 11.863 0.01 1 4 20 20 U N3 N 159.939 0.2 1 5 32 32 U H3 H 14.06 0.01 1 6 32 32 U N3 N 162.583 0.2 1 7 35 35 U H3 H 14.342 0.01 1 8 35 35 U N3 N 162.848 0.2 1 stop_ save_ save_assigned_chem_shift_list_15C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' H5(C5)C4 stop_ loop_ _Sample_label $unlabeled(H2O) $labeled(H2O) stop_ _Sample_conditions_label $15C_labelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name primer_loop _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 12.557 0.01 1 2 1 1 G N1 N 146.988 0.08 1 3 2 2 G H1 H 12.405 0.007 1 4 2 2 G H8 H 7.552 0.01 1 5 2 2 G C2 C 156.096 0.03 1 6 2 2 G C6 C 161.445 0.03 1 7 2 2 G C8 C 136.203 0.03 1 8 2 2 G N1 N 147.132 0.08 1 9 3 3 A H1' H 5.985 0.001 1 10 3 3 A H2 H 7.746 0.002 1 11 3 3 A H8 H 7.848 0.021 1 12 3 3 A C2 C 153.821 0.03 1 13 3 3 A C8 C 139.160 0.03 1 14 4 4 C H1' H 5.361 0.004 1 15 4 4 C H5 H 5.185 0.007 1 16 4 4 C H6 H 7.329 0.009 1 17 4 4 C C4 C 168.296 0.03 1 18 4 4 C C5 C 97.808 0.03 1 19 4 4 C C6 C 140.551 0.03 1 20 5 5 G H1 H 12.148 0.006 1 21 5 5 G H8 H 7.467 0.014 1 22 5 5 G C2 C 155.497 0.03 1 23 5 5 G C6 C 161.120 0.03 1 24 5 5 G C8 C 136.312 0.03 1 25 5 5 G N1 N 146.342 0.08 1 26 6 6 A H1' H 5.934 0.001 1 27 6 6 A H2 H 7.817 0.01 1 28 6 6 A H8 H 7.728 0.001 1 29 6 6 A C2 C 153.903 0.03 1 30 7 7 U H5 H 5.398 0.105 1 31 7 7 U H6 H 7.488 0.01 1 32 7 7 U C4 C 166.935 0.03 1 33 7 7 U C5 C 104.261 0.03 1 34 7 7 U C6 C 140.859 0.03 1 35 8 8 C H5 H 5.642 0.138 1 36 8 8 C H6 H 7.678 0.01 1 37 8 8 C C5 C 97.551 0.03 1 38 8 8 C C6 C 142.619 0.03 1 39 9 9 U H5 H 5.73 0.01 1 40 9 9 U H6 H 7.687 0.01 1 41 9 9 U C5 C 104.844 0.03 1 42 9 9 U C6 C 141.776 0.03 1 43 10 10 U H5 H 5.708 0.148 1 44 10 10 U H6 H 7.638 0.01 5 45 10 10 U C5 C 105.085 0.03 1 46 10 10 U C6 C 143.626 0.03 5 47 11 11 U H1' H 5.707 0.01 1 48 11 11 U H5 H 5.627 0.148 1 49 11 11 U H6 H 7.638 0.01 5 50 11 11 U C5 C 104.846 0.03 1 51 11 11 U C6 C 143.626 0.03 5 52 12 12 A H1' H 5.871 0.01 1 53 12 12 A H2 H 7.974 0.01 1 54 12 12 A H8 H 8.246 0.008 1 55 12 12 A C2 C 154.843 0.03 1 56 12 12 A C8 C 141.438 0.03 1 57 13 13 C H5 H 5.756 0.147 1 58 13 13 C H6 H 7.766 0.01 1 59 13 13 C C5 C 98.631 0.03 1 60 13 13 C C6 C 142.623 0.03 1 61 14 14 G H1 H 13.226 0.006 1 62 14 14 G H1' H 5.637 0.01 1 63 14 14 G H8 H 7.743 0.009 1 64 14 14 G C2 C 156.899 0.03 1 65 14 14 G C6 C 162.185 0.03 1 66 14 14 G C8 C 139.331 0.03 1 67 14 14 G N1 N 148.093 0.08 1 68 15 15 U H1' H 5.641 0.01 1 69 15 15 U H3 H 14.53 0.014 1 70 15 15 U H5 H 5.177 0.002 1 71 15 15 U H6 H 7.947 0.010 1 72 15 15 U C2 C 152.997 0.03 1 73 15 15 U C4 C 169.380 0.03 1 74 15 15 U C5 C 102.417 0.03 1 75 15 15 U C6 C 142.334 0.03 1 76 15 15 U N3 N 163.070 0.08 1 77 16 16 C H5 H 5.693 0.007 1 78 16 16 C H6 H 7.913 0.001 1 79 16 16 C C5 C 97.700 0.03 1 80 16 16 C C6 C 141.563 0.03 1 81 17 17 C H1' H 5.452 0.01 1 82 17 17 C H5 H 5.515 0.01 1 83 17 17 C H6 H 7.755 0.001 1 84 17 17 C C5 C 98.233 0.03 1 85 17 17 C C6 C 140.868 0.03 1 86 18 18 G H1 H 12.836 0.006 1 87 18 18 G H8 H 7.617 0.004 1 88 18 18 G C6 C 161.327 0.03 1 89 18 18 G C8 C 136.279 0.03 1 90 18 18 G N1 N 147.518 0.08 1 91 19 19 C H1' H 5.501 0.014 1 92 19 19 C H5 H 5.187 0.014 1 93 19 19 C H6 H 7.479 0.009 1 94 19 19 C C5 C 97.715 0.03 1 95 19 19 C C6 C 140.455 0.03 1 96 20 20 U H3 H 11.747 0.033 1 97 20 20 U H5 H 5.735 0.01 1 98 20 20 U H6 H 7.771 0.01 1 99 20 20 U C4 C 168.127 0.03 1 100 20 20 U C5 C 105.151 0.03 1 101 20 20 U C6 C 140.594 0.03 1 102 20 20 U N3 N 159.881 0.08 1 103 21 21 U H1' H 6.11 0.009 1 104 21 21 U H5 H 5.847 0.01 1 105 21 21 U H6 H 8.012 0.012 1 106 21 21 U C4 C 168.924 0.03 1 107 21 21 U C5 C 105.448 0.03 1 108 21 21 U C6 C 144.663 0.03 1 109 22 22 C H1' H 5.949 0.004 1 110 22 22 C H5 H 6.349 0.022 1 111 22 22 C H6 H 7.684 0.012 1 112 22 22 C H41 H 5.639 0.001 2 113 22 22 C H42 H 6.609 0.01 2 114 22 22 C C4 C 168.115 0.03 1 115 22 22 C C5 C 98.624 0.03 1 116 22 22 C C6 C 142.850 0.03 1 117 23 23 G H1 H 9.872 0.013 1 118 23 23 G H8 H 7.86 0.009 1 119 23 23 G C2 C 155.636 0.03 1 120 23 23 G C6 C 161.596 0.03 1 121 23 23 G C8 C 142.905 0.03 1 122 23 23 G N1 N 143.201 0.08 1 123 24 24 G H1 H 13.401 0.011 1 124 24 24 G H8 H 8.291 0.009 1 125 24 24 G C2 C 157.026 0.03 1 126 24 24 G C6 C 162.394 0.03 1 127 24 24 G C8 C 138.760 0.03 1 128 24 24 G N1 N 148.149 0.08 1 129 25 25 C H1' H 5.502 0.01 1 130 25 25 C H5 H 5.225 0.002 1 131 25 25 C H6 H 7.651 0.024 1 132 25 25 C H41 H 6.702 0.025 2 133 25 25 C H42 H 8.56 0.017 2 134 25 25 C C4 C 168.668 0.03 1 135 25 25 C C5 C 97.319 0.03 1 136 25 25 C C6 C 140.749 0.03 1 137 26 26 G H1 H 12.287 0.007 1 138 26 26 G H1' H 5.745 0.009 1 139 26 26 G H8 H 7.523 0.001 1 140 26 26 G C2 C 155.527 0.03 1 141 26 26 G C6 C 161.331 0.03 1 142 26 26 G N1 N 146.771 0.08 1 143 27 27 G H1 H 12.443 0.013 1 144 27 27 G H8 H 7.237 0.012 1 145 27 27 G C2 C 155.976 0.03 1 146 27 27 G C6 C 161.452 0.03 1 147 27 27 G C8 C 136.147 0.03 1 148 27 27 G N1 N 147.314 0.08 1 149 28 28 A H1' H 6.346 0.008 1 150 28 28 A H2 H 7.819 0.011 1 151 28 28 A H8 H 7.769 0.01 1 152 28 28 A C2 C 154.209 0.03 1 153 28 28 A C8 C 137.664 0.03 1 154 29 29 C H1' H 5.448 0.003 1 155 29 29 C H5 H 5.171 0.007 1 156 29 29 C H6 H 7.279 0.019 1 157 29 29 C H41 H 7.005 0.011 2 158 29 29 C H42 H 8.336 0.009 2 159 29 29 C C5 C 97.133 0.03 1 160 29 29 C C6 C 139.925 0.03 1 161 30 30 U H1' H 5.853 0.01 1 162 30 30 U H5 H 5.499 0.01 1 163 30 30 U H6 H 7.717 0.011 1 164 30 30 U C4 C 168.470 0.03 1 165 30 30 U C5 C 104.660 0.03 1 166 30 30 U C6 C 142.452 0.03 1 167 31 31 G H8 H 7.982 0.01 1 168 31 31 G C8 C 138.535 0.03 1 169 32 32 U H3 H 14.191 0.006 1 170 32 32 U H5 H 5.373 0.104 1 171 32 32 U H6 H 7.82 0.001 1 172 32 32 U C4 C 169.147 0.03 1 173 32 32 U C5 C 103.089 0.03 1 174 32 32 U C6 C 141.699 0.03 1 175 32 32 U N3 N 162.734 0.08 1 176 33 33 C H5 H 5.691 0.007 1 177 33 33 C H6 H 7.914 0.01 1 178 33 33 C H41 H 6.856 0.021 2 179 33 33 C H42 H 8.264 0.041 2 180 33 33 C C5 C 98.156 0.03 1 181 33 33 C C6 C 141.345 0.03 1 182 34 34 G H1 H 12.845 0.009 1 183 34 34 G H1' H 5.663 0.01 1 184 34 34 G H8 H 7.6 0.025 1 185 34 34 G C2 C 156.461 0.03 1 186 34 34 G C6 C 161.444 0.03 1 187 34 34 G C8 C 136.881 0.03 1 188 34 34 G N1 N 147.522 0.08 1 189 35 35 U H3 H 14.366 0.023 1 190 35 35 U H5 H 5.062 0.005 1 191 35 35 U H6 H 7.853 0.01 1 192 35 35 U C2 C 152.869 0.03 1 193 35 35 U C4 C 169.156 0.03 1 194 35 35 U C5 C 102.390 0.03 1 195 35 35 U C6 C 142.003 0.03 1 196 35 35 U N3 N 162.873 0.08 1 197 36 36 C H5 H 5.614 0.144 1 198 36 36 C H41 H 6.977 0.001 2 199 36 36 C H42 H 8.463 0.006 2 200 36 36 C C5 C 97.873 0.03 1 201 37 37 C H5 H 5.462 0.134 1 202 37 37 C C5 C 97.881 0.03 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 44 49 '46,51' stop_ save_ save_assigned_chem_shift_list_25C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D HCCH-COSY' '2D H1/3(N1/3)C2' '2D 1H-1H NOESY' '2D DQF-COSY' '3D HCCH-TOCSY' 3D-HCN H1/3(N1/3)C4/6 stop_ loop_ _Sample_label $labeled(H2O) $unlabeled(D2O) stop_ _Sample_conditions_label $25C_labelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name primer_loop _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 5.806 0.002 1 2 1 1 G H2' H 4.931 0.001 1 3 1 1 G H4' H 4.542 0.002 1 4 1 1 G H8 H 8.167 0.001 1 5 1 1 G C1' C 93.023 0.03 1 6 1 1 G C2' C 75.553 0.03 1 7 1 1 G C3' C 73.132 0.03 1 8 1 1 G C4' C 82.243 0.03 1 9 1 1 G N9 N 169.524 0.08 1 10 2 2 G H1' H 5.881 0.002 1 11 2 2 G H2' H 4.897 0.002 1 12 2 2 G H4' H 4.572 0.005 1 13 2 2 G H8 H 7.542 0.001 1 14 2 2 G C1' C 92.906 0.03 1 15 2 2 G C2' C 75.508 0.03 1 16 2 2 G C3' C 73.332 0.03 1 17 2 2 G C4' C 82.525 0.03 1 18 2 2 G N9 N 169.151 0.08 1 19 3 3 A H1' H 5.984 0.015 1 20 3 3 A H2 H 7.757 0.01 1 21 3 3 A H2' H 4.567 0.005 1 22 3 3 A H3' H 4.56 0.004 1 23 3 3 A H4' H 4.496 0.002 1 24 3 3 A H8 H 7.877 0.001 1 25 3 3 A C1' C 93.066 0.03 1 26 3 3 A C2' C 75.643 0.03 1 27 3 3 A C3' C 72.635 0.03 1 28 3 3 A C4' C 82.025 0.03 1 29 3 3 A N9 N 170.653 0.08 1 30 4 4 C H1' H 5.371 0.003 1 31 4 4 C H2' H 4.437 0.001 1 32 4 4 C H3' H 4.361 0.005 1 33 4 4 C H4' H 4.378 0.002 1 34 4 4 C H5 H 5.199 0.001 1 35 4 4 C H6 H 7.337 0.003 1 36 4 4 C C1' C 93.585 0.03 1 37 4 4 C C2' C 75.727 0.1 1 38 4 4 C C3' C 72.703 0.03 1 39 4 4 C C4' C 81.742 0.03 1 40 4 4 C N1 N 149.962 0.08 1 41 5 5 G H1' H 5.671 0.002 1 42 5 5 G H2' H 4.6 0.001 1 43 5 5 G H8 H 7.47 0.002 1 44 5 5 G N9 N 169.103 0.08 1 45 6 6 A H1' H 5.946 0.001 1 46 6 6 A H2 H 7.834 0.001 1 47 6 6 A H2' H 4.535 0.002 1 48 6 6 A H4' H 4.494 0.008 1 49 6 6 A H8 H 7.722 0.002 1 50 6 6 A C1' C 92.584 0.03 1 51 6 6 A C2' C 75.981 0.03 1 52 6 6 A C3' C 73.395 0.03 1 53 6 6 A C4' C 82.767 0.03 1 54 6 6 A N9 N 170.765 0.08 1 55 7 7 U H1' H 5.46 0.002 1 56 7 7 U H2' H 4.149 0.001 1 57 7 7 U H3' H 4.388 0.006 1 58 7 7 U H4' H 4.356 0.001 1 59 7 7 U H5 H 5.369 0.002 1 60 7 7 U H6 H 7.46 0.004 1 61 7 7 U C1' C 92.655 0.03 1 62 7 7 U C2' C 75.893 0.03 1 63 7 7 U C3' C 73.669 0.03 1 64 7 7 U C4' C 83.230 0.03 1 65 7 7 U C6 C 140.944 0.03 1 66 7 7 U N1 N 144.913 0.08 1 67 8 8 C H1' H 5.653 0.002 1 68 8 8 C H2' H 4.184 0.001 1 69 8 8 C H5 H 5.632 0.001 1 70 8 8 C H6 H 7.668 0.002 1 71 8 8 C N1 N 152.417 0.08 1 72 9 9 U H1' H 5.721 0.003 1 73 9 9 U H2' H 4.492 0.004 1 74 9 9 U H3' H 4.492 0.001 1 75 9 9 U H4' H 4.313 0.001 1 76 9 9 U H5 H 5.638 0.001 1 77 9 9 U H6 H 7.694 0.005 1 78 9 9 U C1' C 91.241 0.03 1 79 9 9 U C2' C 75.367 0.03 4 80 9 9 U C3' C 76.057 0.03 4 81 9 9 U C4' C 84.474 0.03 1 82 9 9 U C6 C 143.024 0.032 1 83 9 9 U N1 N 144.524 0.08 1 84 10 10 U H1' H 5.455 0.001 1 85 10 10 U H2' H 4.418 0.01 1 86 10 10 U H3' H 3.981 0.01 1 87 10 10 U H5 H 5.73 0.003 1 88 10 10 U H6 H 7.626 0.005 5 89 10 10 U C6 C 143.801 0.1 5 90 11 11 U H1' H 5.709 0.001 1 91 11 11 U H2' H 4.224 0.003 1 92 11 11 U H3' H 4.513 0.002 1 93 11 11 U H4' H 4.269 0.001 1 94 11 11 U H5 H 5.648 0.01 1 95 11 11 U H6 H 7.63 0.002 5 96 11 11 U C1' C 90.772 0.03 1 97 11 11 U C2' C 75.618 0.03 1 98 11 11 U C3' C 76.771 0.03 1 99 11 11 U C4' C 84.934 0.03 1 100 11 11 U C6 C 143.632 0.1 5 101 11 11 U N1 N 144.037 0.08 1 102 12 12 A H1' H 5.875 0.001 1 103 12 12 A H2 H 7.955 0.001 1 104 12 12 A H2' H 4.774 0.002 1 105 12 12 A H4' H 4.432 0.002 1 106 12 12 A H8 H 8.242 0.001 1 107 12 12 A N9 N 168.985 0.08 1 108 13 13 C H1' H 5.866 0.002 1 109 13 13 C H2' H 4.527 0.002 1 110 13 13 C H5 H 5.738 0.002 1 111 13 13 C H6 H 7.751 0.001 1 112 13 13 C N1 N 151.447 0.08 1 113 14 14 G H1' H 5.575 0.001 1 114 14 14 G H2' H 4.577 0.001 1 115 14 14 G H4' H 4.521 0.01 1 116 14 14 G H8 H 7.747 0.01 1 117 14 14 G N1 N 153.363 0.08 1 118 15 15 U H1' H 5.653 0.002 1 119 15 15 U H2' H 4.563 0.01 1 120 15 15 U H5 H 5.179 0.001 1 121 15 15 U H6 H 7.957 0.002 1 122 15 15 U C6 C 142.357 0.006 1 123 15 15 U N1 N 145.004 0.08 1 124 16 16 C H1' H 5.629 0.002 1 125 16 16 C H2' H 4.364 0.001 1 126 16 16 C H5 H 5.694 0.001 1 127 16 16 C H6 H 7.911 0.002 1 128 16 16 C N1 N 151.789 0.08 1 129 17 17 C H1' H 5.457 0.001 1 130 17 17 C H2' H 4.504 0.001 1 131 17 17 C H3' H 4.417 0.003 1 132 17 17 C H4' H 4.419 0.002 1 133 17 17 C H5 H 5.512 0.002 1 134 17 17 C H6 H 7.75 0.002 1 135 17 17 C C1' C 93.847 0.03 1 136 17 17 C C2' C 75.507 0.03 1 137 17 17 C C3' C 72.580 0.03 1 138 17 17 C C4' C 81.843 0.03 1 139 18 18 G H1' H 5.71 0.002 1 140 18 18 G H2' H 4.534 0.002 1 141 18 18 G H3' H 4.518 0.008 1 142 18 18 G H4' H 4.471 0.01 1 143 18 18 G H8 H 7.614 0.002 1 144 18 18 G C1' C 92.922 0.03 1 145 18 18 G C2' C 75.415 0.03 1 146 18 18 G C3' C 72.894 0.03 1 147 18 18 G C4' C 82.039 0.03 1 148 18 18 G N9 N 168.951 0.08 1 149 19 19 C H1' H 5.494 0.001 1 150 19 19 C H2' H 4.483 0.004 1 151 19 19 C H3' H 4.258 0.002 1 152 19 19 C H4' H 4.271 0.009 1 153 19 19 C H5 H 5.178 0.001 1 154 19 19 C H6 H 7.481 0.002 1 155 19 19 C C1' C 93.871 0.03 1 156 19 19 C C2' C 75.469 0.03 1 157 19 19 C C3' C 71.763 0.03 1 158 19 19 C C4' C 81.865 0.03 1 159 19 19 C N1 N 150.243 0.08 1 160 20 20 U H1' H 5.65 0.001 1 161 20 20 U H2' H 3.779 0.001 1 162 20 20 U H3' H 4.528 0.001 1 163 20 20 U H4' H 4.366 0.004 1 164 20 20 U H5 H 5.735 0.002 1 165 20 20 U H6 H 7.763 0.006 1 166 20 20 U C1' C 94.563 0.03 1 167 20 20 U C2' C 76.010 0.03 1 168 20 20 U C3' C 73.176 0.03 1 169 20 20 U C4' C 82.375 0.03 1 170 20 20 U C6 C 140.648 0.016 1 171 20 20 U N1 N 146.872 0.08 1 172 21 21 U H1' H 6.095 0.001 1 173 21 21 U H2' H 4.664 0.001 1 174 21 21 U H3' H 4.014 0.01 1 175 21 21 U H4' H 4.477 0.01 1 176 21 21 U H5 H 5.856 0.001 1 177 21 21 U H5' H 4.017 0.002 1 178 21 21 U H6 H 8.026 0.007 1 179 21 21 U C1' C 89.228 0.03 1 180 21 21 U C2' C 74.625 0.1 1 181 21 21 U C3' C 77.777 0.03 1 182 21 21 U C4' C 86.958 0.03 1 183 21 21 U C6 C 144.688 0.014 1 184 21 21 U N1 N 143.884 0.08 1 185 22 22 C H1' H 5.956 0.001 1 186 22 22 C H2' H 4.094 0.001 1 187 22 22 C H3' H 4.476 0.002 1 188 22 22 C H4' H 3.779 0.003 1 189 22 22 C H5 H 6.13 0.002 1 190 22 22 C H5' H 2.698 0.01 1 191 22 22 C H6 H 7.687 0.001 1 192 22 22 C C1' C 89.087 0.03 1 193 22 22 C C2' C 77.681 0.03 1 194 22 22 C C3' C 80.328 0.03 1 195 22 22 C C4' C 84.403 0.03 1 196 22 22 C N1 N 150.598 0.08 1 197 23 23 G H1' H 5.958 0.001 1 198 23 23 G H2' H 4.832 0.001 1 199 23 23 G H3' H 5.62 0.001 1 200 23 23 G H4' H 4.399 0.006 1 201 23 23 G H8 H 7.853 0.001 1 202 23 23 G C1' C 94.563 0.03 1 203 23 23 G C2' C 77.366 0.03 1 204 23 23 G C3' C 75.888 0.03 1 205 23 23 G C4' C 83.196 0.03 1 206 23 23 G N9 N 171.682 0.08 1 207 24 24 G H1' H 4.441 0.004 1 208 24 24 G H3' H 4.437 0.005 1 209 24 24 G H4' H 4.384 0.003 1 210 24 24 G H5' H 4.485 0.002 1 211 24 24 G H5'' H 4.239 0.008 1 212 24 24 G H8 H 8.287 0.001 1 213 24 24 G C1' C 93.177 0.03 1 214 24 24 G C2' C 74.575 0.1 1 215 24 24 G C3' C 75.167 0.03 1 216 24 24 G C4' C 82.967 0.03 1 217 24 24 G N9 N 170.284 0.08 1 218 25 25 C H1' H 5.528 0.001 1 219 25 25 C H2' H 4.613 0.001 1 220 25 25 C H3' H 4.479 0.003 1 221 25 25 C H4' H 4.36 0.002 1 222 25 25 C H5 H 5.242 0.001 1 223 25 25 C H6 H 7.63 0.002 1 224 25 25 C C1' C 93.824 0.03 1 225 25 25 C C2' C 75.594 0.03 1 226 25 25 C C3' C 72.203 0.03 1 227 25 25 C C4' C 81.745 0.03 1 228 25 25 C N1 N 150.923 0.08 1 229 26 26 G H1' H 5.76 0.001 1 230 26 26 G H2' H 4.642 0.001 1 231 26 26 G H8 H 7.529 0.001 1 232 26 26 G N9 N 170.000 0.08 1 233 27 27 G H1' H 5.704 0.001 1 234 27 27 G H2' H 4.577 0.01 1 235 27 27 G H8 H 7.235 0.001 1 236 28 28 A H1' H 5.978 0.01 1 237 28 28 A H2 H 7.834 0.002 1 238 28 28 A H2' H 4.575 0.002 1 239 28 28 A H8 H 7.77 0.001 1 240 28 28 A C1' C 92.692 0.03 1 241 28 28 A N9 N 170.611 0.08 1 242 29 29 C H1' H 5.468 0.001 1 243 29 29 C H2' H 4.251 0.001 1 244 29 29 C H5 H 5.176 0.002 1 245 29 29 C H6 H 7.282 0.002 1 246 29 29 C N1 N 151.185 0.08 1 247 30 30 U H1' H 5.853 0.001 1 248 30 30 U H2' H 4.378 0.002 1 249 30 30 U H3' H 4.62 0.001 1 250 30 30 U H4' H 4.455 0.01 1 251 30 30 U H5 H 5.506 0.002 1 252 30 30 U H6 H 7.706 0.006 1 253 30 30 U C1' C 90.471 0.03 1 254 30 30 U C2' C 75.655 0.03 1 255 30 30 U C3' C 77.208 0.03 1 256 30 30 U C4' C 85.030 0.03 1 257 30 30 U C6 C 142.478 0.1 1 258 30 30 U N1 N 143.955 0.08 1 259 31 31 G H1' H 5.788 0.01 1 260 31 31 G H2' H 4.756 0.002 1 261 31 31 G H8 H 7.952 0.001 1 262 31 31 G C1' C 90.215 0.03 1 263 31 31 G N9 N 168.623 0.08 1 264 32 32 U H1' H 5.565 0.01 1 265 32 32 U H2' H 4.45 0.001 1 266 32 32 U H5 H 5.354 0.001 1 267 32 32 U H6 H 7.822 0.002 1 268 32 32 U C6 C 141.745 0.03 1 269 32 32 U N1 N 146.808 0.08 1 270 33 33 C H1' H 5.628 0.002 1 271 33 33 C H2' H 4.575 0.002 1 272 33 33 C H5 H 5.714 0.003 1 273 33 33 C H6 H 7.913 0.001 1 274 33 33 C N1 N 150.698 0.08 1 275 34 34 G H1' H 5.677 0.001 1 276 34 34 G H2' H 4.453 0.002 1 277 34 34 G H8 H 7.596 0.002 1 278 34 34 G C1' C 93.230 0.03 1 279 34 34 G C2' C 75.310 0.03 1 280 34 34 G C3' C 73.274 0.03 1 281 34 34 G C4' C 82.284 0.03 1 282 35 35 U H1' H 5.549 0.003 1 283 35 35 U H2' H 4.454 0.001 1 284 35 35 U H3' H 4.503 0.005 1 285 35 35 U H5 H 5.069 0.001 1 286 35 35 U H6 H 7.845 0.004 1 287 35 35 U C1' C 93.782 0.03 1 288 35 35 U C2' C 75.315 0.03 1 289 35 35 U C3' C 72.158 0.03 1 290 35 35 U C4' C 82.121 0.03 1 291 35 35 U C6 C 142.026 0.048 1 292 35 35 U N1 N 146.797 0.08 1 293 36 36 C H1' H 5.59 0.01 1 294 36 36 C H2' H 4.353 0.013 1 295 36 36 C H3' H 4.462 0.001 1 296 36 36 C H5 H 5.598 0.01 1 297 36 36 C H6 H 7.897 0.001 1 298 36 36 C C1' C 94.024 0.03 1 299 36 36 C C2' C 75.716 0.03 1 300 36 36 C C3' C 72.551 0.03 1 301 36 36 C C4' C 81.856 0.03 1 302 36 36 C N1 N 151.497 0.08 1 303 37 37 C H1' H 5.651 0.01 1 304 37 37 C H2' H 3.894 0.01 1 305 37 37 C H3' H 4.119 0.01 1 306 37 37 C H4' H 4.118 0.001 1 307 37 37 C H5 H 5.437 0.001 1 308 37 37 C H6 H 7.641 0.003 1 309 37 37 C C1' C 92.795 0.03 1 310 37 37 C C2' C 77.520 0.03 1 311 37 37 C C3' C 69.988 0.03 1 312 37 37 C C4' C 83.746 0.03 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 88 95 '79,80' '89,100' stop_ save_