data_15915 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the human tRNALys3 bound to the HIV genome Loop I ; _BMRB_accession_number 15915 _BMRB_flat_file_name bmr15915.str _Entry_type new _Submission_date 2008-08-09 _Accession_date 2008-08-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of the human tRNALys3 bound to the HIV genome Loop I containing 2 modified nucleosides: pseudouridine and 2-thiouridine in position 39 and 34 respectively' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bilbille Yann . . 2 Vendeix Franck 'P. A.' . 3 Guenther Richard . . 4 Malkiewicz Andrzej . . 5 Ariza Xavier . . 6 Vilarrasa Jaume . . 7 Agris Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 252 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-10 update BMRB 'complete entry citation' 2009-05-05 update BMRB 'update entry citation' 2008-09-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of the human tRNALys3 anticodon bound to the HIV genome is stabilized by modified nucleosides and adjacent mismatch base pairs ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19324888 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bilbille Yann . . 2 Vendeix Franck 'A. P.' . 3 Guenther Richard . . 4 Malkiewicz Andrzej . . 5 Ariza Xavier . . 6 Vilarrasa Jaume . . 7 Agris Paul F. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic Acids Research' _Journal_volume 37 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3342 _Page_last 3353 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3')' $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') 'T-RNA (5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3')' $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') 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_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') _Molecular_mass 3915.436 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence GCGGUGUAAAAG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 158 G 2 159 C 3 160 G 4 161 G 5 162 U 6 163 G 7 164 U 8 165 A 9 166 A 10 167 A 11 168 A 12 169 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') _Molecular_mass 3386.044 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence CUXUUAAXCUGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 32 C 2 33 U 3 34 2SU 4 35 U 5 36 U 6 37 A 7 38 A 8 39 PSU 9 40 C 10 41 U 11 42 G 12 43 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_2SU _Saveframe_category polymer_residue _Mol_type . _Name_common 2-THIOURIDINE-5'-MONOPHOSPHATE _BMRB_code . _PDB_code 2SU _Standard_residue_derivative . _Molecular_mass . _Mol_paramagnetic no _Details . save_ save_chem_comp_PSU _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common PSEUDOURIDINE-5'-MONOPHOSPHATE _BMRB_code . _PDB_code PSU _Standard_residue_derivative PSU _Molecular_mass 324.181 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 20:34:38 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N N 0 . ? C2 C2 C N 0 . ? N3 N3 N N 0 . ? C4 C4 C N 0 . ? C5 C5 C N 0 . ? C6 C6 C N 0 . ? O2 O2 O N 0 . ? O4 O4 O N 0 . ? C1' C1' C S 0 . ? C2' C2' C R 0 . ? O2' O2' O N 0 . ? C3' C3' C S 0 . ? C4' C4' C R 0 . ? O3' O3' O N 0 . ? O4' O4' O N 0 . ? C5' C5' C N 0 . ? O5' O5' O N 0 . ? P P P N 0 . ? OP1 OP1 O N 0 . ? OP2 OP2 O N 0 . ? OP3 OP3 O N 0 . ? HN1 HN1 H N 0 . ? HN3 HN3 H N 0 . ? H6 H6 H N 0 . ? H1' H1' H N 0 . ? H2' H2' H N 0 . ? HO2' HO2' H N 0 . ? H3' H3' H N 0 . ? H4' H4' H N 0 . ? HO3' HO3' H N 0 . ? H5' H5' H N 0 . ? H5'' H5'' H N 0 . ? HOP2 HOP2 H N 0 . ? HOP3 HOP3 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C6 ? ? SING N1 HN1 ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 C5 ? ? DOUB C4 O4 ? ? DOUB C5 C6 ? ? SING C5 C1' ? ? SING C6 H6 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING O5' P ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') Human 9606 Eukaryota Metazoa Homo sapiens $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') Human 9606 Eukaryota Metazoa Homo sapiens 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 $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') 'chemical synthesis' . . . . . $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_vgps-H2O/D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') 0.3-1.2 mM 'natural abundance' $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') 0.3-1.2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_vgps-D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3') 0.3-1.2 mM 'natural abundance' $T-RNA_(5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3') 0.3-1.2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $vgps-H2O/D2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $vgps-H2O/D2O save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $vgps-D2O save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $vgps-D2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $vgps-D2O save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $vgps-H2O/D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_276 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 276 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 100 . mM stop_ save_ save_sample_conditions_293 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 100 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.76 internal direct . . . 1.000000000 stop_ save_ save_chemical_shift_reference_2 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 5.002 internal direct . . . 1.000000000 stop_ save_ save_chemical_shift_reference_3 _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 H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $vgps-H2O/D2O $vgps-D2O stop_ _Sample_conditions_label $sample_conditions_276 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'T-RNA (5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3')' _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 32 1 C H1' H 5.565 0.001 1 2 32 1 C H2' H 4.509 0.002 1 3 32 1 C H3' H 4.566 0.002 1 4 32 1 C H5 H 5.984 0.001 1 5 32 1 C H42 H 8.203 0.001 2 6 32 1 C H41 H 7.317 0.003 2 7 32 1 C H6 H 8.194 0.008 1 8 33 2 U H1' H 5.665 0.004 1 9 33 2 U H2' H 4.512 0.009 1 10 33 2 U H3 H 14.526 0.008 1 11 33 2 U H3' H 4.762 0.003 1 12 33 2 U H5 H 5.532 0.001 1 13 33 2 U H6 H 8.203 0.003 1 14 34 3 2SU H1' H 6.157 0.006 1 15 34 3 2SU H2' H 4.490 0.008 1 16 34 3 2SU H3 H 14.258 0.008 1 17 34 3 2SU H3' H 4.858 0.003 1 18 34 3 2SU H5 H 5.984 0.002 1 19 34 3 2SU H6 H 8.249 0.002 1 20 35 4 U H1' H 5.649 0.008 1 21 35 4 U H2' H 4.369 0.005 1 22 35 4 U H3 H 13.561 0.005 1 23 35 4 U H3' H 4.767 0.009 1 24 35 4 U H5 H 5.637 0.003 1 25 35 4 U H6 H 8.095 0.008 1 26 36 5 U H1' H 5.540 0.003 1 27 36 5 U H2' H 4.506 0.001 1 28 36 5 U H3 H 13.035 0.009 1 29 36 5 U H5 H 5.640 0.002 1 30 36 5 U H6 H 8.003 0.003 1 31 37 6 A H1' H 5.867 0.002 1 32 37 6 A H2 H 7.986 0.002 1 33 37 6 A H2' H 4.458 0.003 1 34 37 6 A H3' H 4.780 0.005 1 35 37 6 A H8 H 8.113 0.002 1 36 38 7 A H1' H 5.983 0.004 1 37 38 7 A H2 H 8.127 0.001 1 38 38 7 A H2' H 4.520 0.005 1 39 38 7 A H3' H 4.790 0.008 1 40 38 7 A H8 H 7.968 0.001 1 41 39 8 PSU H1 H 10.812 0.003 1 42 39 8 PSU H1' H 5.658 0.002 1 43 39 8 PSU H2' H 4.208 0.006 1 44 39 8 PSU H3 H 10.327 0.005 1 45 39 8 PSU H3' H 4.163 0.002 1 46 39 8 PSU H5' H 3.958 0.004 2 47 39 8 PSU H6 H 6.829 0.003 1 48 40 9 C H1' H 5.797 0.002 1 49 40 9 C H2' H 4.446 0.001 1 50 40 9 C H3' H 4.413 0.002 1 51 40 9 C H42 H 8.373 0.006 2 52 40 9 C H41 H 7.212 0.006 2 53 40 9 C H5 H 5.667 0.006 1 54 40 9 C H6 H 7.917 0.002 1 55 41 10 U H1' H 5.721 0.017 1 56 41 10 U H2' H 4.386 0.001 1 57 41 10 U H3 H 11.804 0.002 1 58 41 10 U H3' H 4.226 0.008 1 59 41 10 U H5 H 5.825 0.002 1 60 41 10 U H6 H 7.808 0.008 1 61 42 11 G H1 H 13.047 0.003 1 62 42 11 G H1' H 5.765 0.001 1 63 42 11 G H2' H 4.515 0.002 1 64 42 11 G H3' H 4.665 0.001 1 65 42 11 G H8 H 8.067 0.009 1 66 43 12 C H1' H 5.763 0.009 1 67 43 12 C H2' H 4.039 0.001 1 68 43 12 C H3' H 4.226 0.001 1 69 43 12 C H5 H 5.361 0.004 1 70 43 12 C H6 H 7.554 0.004 1 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $vgps-H2O/D2O $vgps-D2O stop_ _Sample_conditions_label $sample_conditions_276 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'RNA (5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3')' _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 1 158 1 G H1' H 5.979 0.002 1 2 158 1 G H2' H 4.679 0.004 1 3 158 1 G H3' H 4.670 0.003 1 4 158 1 G H8 H 8.079 0.006 1 5 159 2 C H1' H 5.820 0.002 1 6 159 2 C H2' H 4.587 0.004 1 7 159 2 C H42 H 8.654 0.002 2 8 159 2 C H41 H 6.822 0.003 2 9 159 2 C H5 H 5.316 0.007 1 10 159 2 C H6 H 7.870 0.007 1 11 160 3 G H1 H 10.491 0.007 1 12 160 3 G H1' H 5.812 0.001 1 13 160 3 G H2' H 4.395 0.003 1 14 160 3 G H3' H 4.781 0.001 1 15 160 3 G H8 H 7.596 0.007 1 16 161 4 G H1 H 13.515 0.007 1 17 161 4 G H1' H 5.812 0.003 1 18 161 4 G H2' H 4.404 0.001 1 19 161 4 G H3' H 4.313 0.002 1 20 161 4 G H8 H 7.140 0.005 1 21 162 5 U H1' H 5.506 0.002 1 22 162 5 U H2' H 4.320 0.001 1 23 162 5 U H3' H 4.501 0.001 1 24 162 5 U H5 H 5.282 0.002 1 25 162 5 U H6 H 7.242 0.005 1 26 163 6 G H1 H 11.501 0.003 1 27 163 6 G H1' H 5.708 0.002 1 28 163 6 G H2' H 4.566 0.009 1 29 163 6 G H8 H 7.655 0.002 1 30 164 7 U H1' H 5.483 0.006 1 31 164 7 U H2' H 4.208 0.001 1 32 164 7 U H3 H 13.035 0.006 1 33 164 7 U H6 H 7.617 0.002 1 34 164 7 U H5 H 5.406 0.001 1 35 165 8 A H1' H 5.975 0.002 1 36 165 8 A H2 H 6.500 0.004 1 37 165 8 A H2' H 4.655 0.001 1 38 165 8 A H8 H 8.179 0.001 1 39 166 9 A H1' H 5.748 0.002 1 40 166 9 A H2 H 7.020 0.004 1 41 166 9 A H2' H 4.459 0.002 1 42 166 9 A H3' H 4.791 0.002 1 43 166 9 A H8 H 8.092 0.002 1 44 167 10 A H1' H 5.803 0.001 1 45 167 10 A H2 H 7.916 0.003 1 46 167 10 A H2' H 4.575 0.002 1 47 167 10 A H3' H 4.770 0.002 1 48 167 10 A H8 H 7.825 0.003 1 49 168 11 A H1' H 5.812 0.001 1 50 168 11 A H2 H 7.674 0.002 1 51 168 11 A H2' H 4.197 0.002 1 52 168 11 A H3' H 4.596 0.002 1 53 169 12 G H1 H 13.625 0.003 1 54 169 12 G H1' H 5.708 0.005 1 55 169 12 G H2' H 3.942 0.001 1 56 169 12 G H8 H 7.255 0.003 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $vgps-H2O/D2O $vgps-D2O stop_ _Sample_conditions_label $sample_conditions_276 _Chem_shift_reference_set_label $chemical_shift_reference_3 _Mol_system_component_name 'RNA (5'-R(*GP*CP*GP*GP*UP*GP*UP*AP*AP*AP*AP*G)-3')' _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 5.969 0.002 1 2 1 1 G H2' H 4.669 0.004 1 3 1 1 G H3' H 4.660 0.003 1 4 1 1 G H8 H 8.069 0.006 1 5 2 2 C H1' H 5.810 0.002 1 6 2 2 C H2' H 4.577 0.004 1 7 2 2 C H5 H 5.306 0.007 1 8 2 2 C H6 H 7.860 0.007 1 9 2 2 C H41 H 6.812 0.003 2 10 2 2 C H42 H 8.644 0.002 2 11 3 3 G H1 H 10.481 0.007 1 12 3 3 G H1' H 5.802 0.001 1 13 3 3 G H2' H 4.385 0.003 1 14 3 3 G H3' H 4.771 0.001 1 15 3 3 G H8 H 7.586 0.007 1 16 4 4 G H1 H 13.505 0.007 1 17 4 4 G H1' H 5.802 0.003 1 18 4 4 G H2' H 4.394 0.001 1 19 4 4 G H3' H 4.303 0.002 1 20 4 4 G H8 H 7.130 0.005 1 21 5 5 U H1' H 5.496 0.002 1 22 5 5 U H2' H 4.310 0.001 1 23 5 5 U H3' H 4.491 0.001 1 24 5 5 U H5 H 5.272 0.002 1 25 5 5 U H6 H 7.232 0.005 1 26 6 6 G H1 H 11.491 0.003 1 27 6 6 G H1' H 5.698 0.002 1 28 6 6 G H2' H 4.556 0.009 1 29 6 6 G H8 H 7.645 0.002 1 30 7 7 U H1' H 5.473 0.006 1 31 7 7 U H2' H 4.198 0.001 1 32 7 7 U H3 H 13.025 0.006 1 33 7 7 U H5 H 5.396 0.001 1 34 7 7 U H6 H 7.607 0.002 1 35 8 8 A H1' H 5.965 0.002 1 36 8 8 A H2 H 6.490 0.004 1 37 8 8 A H2' H 4.645 0.001 1 38 8 8 A H8 H 8.169 0.001 1 39 9 9 A H1' H 5.738 0.002 1 40 9 9 A H2 H 7.010 0.004 1 41 9 9 A H2' H 4.449 0.002 1 42 9 9 A H3' H 4.781 0.002 1 43 9 9 A H8 H 8.082 0.002 1 44 10 10 A H1' H 5.793 0.001 1 45 10 10 A H2 H 7.906 0.003 1 46 10 10 A H2' H 4.565 0.002 1 47 10 10 A H3' H 4.760 0.002 1 48 10 10 A H8 H 7.815 0.003 1 49 11 11 A H1' H 5.802 0.001 1 50 11 11 A H2 H 7.664 0.002 1 51 11 11 A H2' H 4.187 0.002 1 52 11 11 A H3' H 4.586 0.002 1 53 12 12 G H1 H 13.615 0.003 1 54 12 12 G H1' H 5.698 0.005 1 55 12 12 G H2' H 3.932 0.001 1 56 12 12 G H8 H 7.245 0.003 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $vgps-H2O/D2O $vgps-D2O stop_ _Sample_conditions_label $sample_conditions_276 _Chem_shift_reference_set_label $chemical_shift_reference_3 _Mol_system_component_name 'T-RNA (5'-R(*CP*UP*(2SU)P*UP*UP*AP*AP*(PSU)P*CP*UP*GP*C)-3')' _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 C H1' H 5.555 0.001 1 2 1 1 C H2' H 4.499 0.002 1 3 1 1 C H3' H 4.556 0.002 1 4 1 1 C H5 H 5.974 0.001 1 5 1 1 C H6 H 8.184 0.008 1 6 1 1 C H41 H 7.307 0.003 2 7 1 1 C H42 H 8.193 0.001 2 8 2 2 U H1' H 5.655 0.004 1 9 2 2 U H2' H 4.502 0.009 1 10 2 2 U H3 H 14.516 0.008 1 11 2 2 U H3' H 4.752 0.003 1 12 2 2 U H5 H 5.522 0.001 1 13 2 2 U H6 H 8.193 0.003 1 14 3 3 2SU H1' H 6.147 0.006 1 15 3 3 2SU H2' H 4.480 0.008 1 16 3 3 2SU H3 H 14.248 0.008 1 17 3 3 2SU H3' H 4.848 0.003 1 18 3 3 2SU H5 H 5.974 0.002 1 19 3 3 2SU H6 H 8.239 0.002 1 20 4 4 U H1' H 5.639 0.008 1 21 4 4 U H2' H 4.359 0.005 1 22 4 4 U H3 H 13.551 0.005 1 23 4 4 U H3' H 4.757 0.009 1 24 4 4 U H5 H 5.627 0.003 1 25 4 4 U H6 H 8.085 0.008 1 26 5 5 U H1' H 5.530 0.003 1 27 5 5 U H2' H 4.496 0.001 1 28 5 5 U H3 H 13.025 0.009 1 29 5 5 U H5 H 5.630 0.002 1 30 5 5 U H6 H 7.993 0.003 1 31 6 6 A H1' H 5.857 0.002 1 32 6 6 A H2 H 7.976 0.002 1 33 6 6 A H2' H 4.448 0.003 1 34 6 6 A H3' H 4.770 0.005 1 35 6 6 A H8 H 8.103 0.002 1 36 7 7 A H1' H 5.973 0.004 1 37 7 7 A H2 H 8.117 0.001 1 38 7 7 A H2' H 4.510 0.005 1 39 7 7 A H3' H 4.780 0.008 1 40 7 7 A H8 H 7.958 0.001 1 41 8 8 PSU H1 H 10.802 0.003 1 42 8 8 PSU H1' H 5.648 0.002 1 43 8 8 PSU H2' H 4.198 0.006 1 44 8 8 PSU H3 H 10.317 0.005 1 45 8 8 PSU H3' H 4.153 0.002 1 46 8 8 PSU H5' H 3.948 0.004 2 47 8 8 PSU H6 H 6.819 0.003 1 48 9 9 C H1' H 5.787 0.002 1 49 9 9 C H2' H 4.436 0.001 1 50 9 9 C H3' H 4.403 0.002 1 51 9 9 C H5 H 5.657 0.006 1 52 9 9 C H6 H 7.907 0.002 1 53 9 9 C H41 H 7.202 0.006 2 54 9 9 C H42 H 8.363 0.006 2 55 10 10 U H1' H 5.711 0.017 1 56 10 10 U H2' H 4.376 0.001 1 57 10 10 U H3 H 11.794 0.002 1 58 10 10 U H3' H 4.216 0.008 1 59 10 10 U H5 H 5.815 0.002 1 60 10 10 U H6 H 7.798 0.008 1 61 11 11 G H1 H 13.037 0.003 1 62 11 11 G H1' H 5.755 0.001 1 63 11 11 G H2' H 4.505 0.002 1 64 11 11 G H3' H 4.655 0.001 1 65 11 11 G H8 H 8.057 0.009 1 66 12 12 C H1' H 5.753 0.009 1 67 12 12 C H2' H 4.029 0.001 1 68 12 12 C H3' H 4.216 0.001 1 69 12 12 C H5 H 5.351 0.004 1 70 12 12 C H6 H 7.544 0.004 1 stop_ save_