data_17436 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the HIV-1 frameshift site RNA bound to a small molecule inhibitor of viral replication ; _BMRB_accession_number 17436 _BMRB_flat_file_name bmr17436.str _Entry_type original _Submission_date 2011-01-29 _Accession_date 2011-01-29 _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 Marcheschi Ryan J. . 2 Tonelli Marco . . 3 Kumar Arvind . . 4 Butcher Samuel E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 363 "13C chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2011-06-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the HIV-1 frameshift site RNA bound to a small molecule inhibitor of viral replication.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21648432 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcheschi Ryan J. . 2 Tonelli Marco . . 3 Kumar Arvind . . 4 Butcher Samuel E. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 6 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 857 _Page_last 864 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 45-MER _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA (45-MER)' $RNA_(45-MER) DB $L94 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_(45-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(45-MER) _Molecular_mass 14519.805 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GGGAAGAUCUGGCCUUCCCA CAAGGGAAGGCCAGGGAAUC UUCCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 G 4 A 5 A 6 G 7 A 8 U 9 C 10 U 11 G 12 G 13 C 14 C 15 U 16 U 17 C 18 C 19 C 20 A 21 C 22 A 23 A 24 G 25 G 26 G 27 A 28 A 29 G 30 G 31 C 32 C 33 A 34 G 35 G 36 G 37 A 38 A 39 U 40 C 41 U 42 U 43 C 44 C 45 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_L94 _Saveframe_category ligand _Mol_type non-polymer _Name_common "L94 (N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium)" _BMRB_code . _PDB_code L94 _Molecular_mass 336.519 _Mol_charge 4 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Mar 9 14:36:31 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C11 C11 C . 0 . ? N111 N111 N . 0 . ? N114 N114 N . 0 . ? C14 C14 C . 0 . ? N21 N21 N . 1 . ? N24 N24 N . 1 . ? C31 C31 C . 0 . ? C34 C34 C . 0 . ? C41 C41 C . 0 . ? C44 C44 C . 0 . ? C51 C51 C . 0 . ? C54 C54 C . 0 . ? N61 N61 N . 1 . ? N64 N64 N . 1 . ? C71 C71 C . 0 . ? C74 C74 C . 0 . ? C81 C81 C . 0 . ? C84 C84 C . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H111 H111 H . 0 . ? H411 H411 H . 0 . ? H11A H11A H . 0 . ? H41A H41A H . 0 . ? H121 H121 H . 0 . ? H424 H424 H . 0 . ? H131 H131 H . 0 . ? H434 H434 H . 0 . ? H13A H13A H . 0 . ? H43A H43A H . 0 . ? H141 H141 H . 0 . ? H444 H444 H . 0 . ? H14A H14A H . 0 . ? H44A H44A H . 0 . ? H151 H151 H . 0 . ? H454 H454 H . 0 . ? H15A H15A H . 0 . ? H45A H45A H . 0 . ? H161 H161 H . 0 . ? H464 H464 H . 0 . ? H171 H171 H . 0 . ? H474 H474 H . 0 . ? H17A H17A H . 0 . ? H47A H47A H . 0 . ? H17B H17B H . 0 . ? H47B H47B H . 0 . ? H181 H181 H . 0 . ? H484 H484 H . 0 . ? H18A H18A H . 0 . ? H48A H48A H . 0 . ? H18B H18B H . 0 . ? H48B H48B H . 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 DOUB C1 C2 ? ? SING C1 C6 ? ? SING C1 C11 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 C14 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C11 N111 ? ? DOUB C11 N21 ? ? SING N111 H111 ? ? SING N111 H11A ? ? SING N114 C14 ? ? SING N114 H411 ? ? SING N114 H41A ? ? DOUB C14 N24 ? ? SING N21 C31 ? ? SING N21 H121 ? ? SING N24 C34 ? ? SING N24 H424 ? ? SING C31 C41 ? ? SING C31 H131 ? ? SING C31 H13A ? ? SING C34 C44 ? ? SING C34 H434 ? ? SING C34 H43A ? ? SING C41 C51 ? ? SING C41 H141 ? ? SING C41 H14A ? ? SING C44 C54 ? ? SING C44 H444 ? ? SING C44 H44A ? ? SING C51 N61 ? ? SING C51 H151 ? ? SING C51 H15A ? ? SING C54 N64 ? ? SING C54 H454 ? ? SING C54 H45A ? ? SING N61 C71 ? ? SING N61 C81 ? ? SING N61 H161 ? ? SING N64 C74 ? ? SING N64 C84 ? ? SING N64 H464 ? ? SING C71 H171 ? ? SING C71 H17A ? ? SING C71 H17B ? ? SING C74 H474 ? ? SING C74 H47A ? ? SING C74 H47B ? ? SING C81 H181 ? ? SING C81 H18A ? ? SING C81 H18B ? ? SING C84 H484 ? ? SING C84 H48A ? ? SING C84 H48B ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNA_(45-MER) 'Human immunodeficiency virus' 00.061.1.06.009. 12721 . virus Lentivirus . 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_(45-MER) 'in vitro transcription' . . . . . $L94 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_750_uM_RNA:DB213_H2O _Saveframe_category sample _Sample_type solution _Details 'Equimolar mixture of RNA and DB213 ligand' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(45-MER) 0.75 mM 'natural abundance' $L94 0.75 mM 'natural abundance' DSS 20 uM 'natural abundance' 'potassium chloride' 20 mM 'natural abundance' TRIS 10 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_750_uM_RNA:DB213_D2O _Saveframe_category sample _Sample_type solution _Details 'Equimolar mixture of RNA and DB213 ligand' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(45-MER) 0.75 mM 'natural abundance' $L94 0.75 mM 'natural abundance' DSS 20 uM 'natural abundance' 'potassium chloride' 20 mM 'natural abundance' TRIS 10 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_1.5_mM_RNA:DB213_D2O _Saveframe_category sample _Sample_type solution _Details 'Equimolar mixture of RNA and DB213 ligand - higher concentration for natural abundance 13C data collection' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(45-MER) 1.5 mM 'natural abundance' $L94 1.5 mM 'natural abundance' DSS 40 uM 'natural abundance' 'potassium chloride' 40 mM 'natural abundance' TRIS 20 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_1.5_mM_RNA:DB213_Pf1_D2O _Saveframe_category sample _Sample_type 'filamentous virus' _Details ; Equimolar mixture of RNA and DB213 ligand - higher concentration for natural abundance 13C data collection Contains 15 mg/mL Pf1 phage for partial sample alignment ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_(45-MER) 1.5 mM 'natural abundance' $L94 1.5 mM 'natural abundance' DSS 40 uM 'natural abundance' 'potassium chloride' 40 mM 'natural abundance' TRIS 20 mM [U-2H] 'Pf1 phage' 4.5 mg 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin, Utrecht University' . . stop_ loop_ _Task docking refinement 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement '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' 'data analysis' 'peak picking' stop_ _Details . save_ save_SYBYL _Saveframe_category software _Name SYBYL _Version 8.0 loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task 'data analysis' 'geometry optimization' 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_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter, Ad Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PyMol _Saveframe_category software _Name PyMol _Version . loop_ _Vendor _Address _Electronic_address 'DeLano Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $750_uM_RNA:DB213_H2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $750_uM_RNA:DB213_D2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $750_uM_RNA:DB213_D2O save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $1.5_mM_RNA:DB213_D2O save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $1.5_mM_RNA:DB213_Pf1_D2O save_ ####################### # Sample conditions # ####################### save_H2O_samples _Saveframe_category sample_conditions _Details 'For samples in 90% H20/ 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 20 . mM stop_ save_ save_D2O_samples _Saveframe_category sample_conditions _Details 'For samples in 100% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 20 . mM 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation 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' stop_ loop_ _Sample_label $750_uM_RNA:DB213_H2O $750_uM_RNA:DB213_D2O $1.5_mM_RNA:DB213_D2O stop_ _Sample_conditions_label $D2O_samples _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'RNA (45-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 12.533 0.001 1 2 1 1 G H1' H 5.824 0.026 1 3 1 1 G H2' H 4.909 0.003 1 4 1 1 G H3' H 4.695 0.004 1 5 1 1 G H4' H 4.550 0.000 1 6 1 1 G H5' H 4.429 0.002 2 7 1 1 G H5'' H 4.264 0.003 2 8 1 1 G H8 H 8.117 0.050 1 9 1 1 G H22 H 5.963 0.000 2 10 1 1 G C1' C 92.651 0.067 1 11 1 1 G C8 C 139.381 0.016 1 12 2 2 G H1 H 12.703 0.003 1 13 2 2 G H1' H 5.931 0.022 1 14 2 2 G H2' H 4.651 0.071 1 15 2 2 G H3' H 4.608 0.076 1 16 2 2 G H4' H 4.485 0.001 1 17 2 2 G H5' H 4.474 0.000 2 18 2 2 G H5'' H 4.273 0.000 2 19 2 2 G H8 H 7.540 0.013 1 20 2 2 G H21 H 8.272 0.000 2 21 2 2 G H22 H 5.972 0.000 2 22 2 2 G C1' C 93.208 0.010 1 23 3 3 G H1 H 12.195 0.004 1 24 3 3 G H1' H 5.767 0.002 1 25 3 3 G H2' H 4.617 0.004 1 26 3 3 G H3' H 4.555 0.101 1 27 3 3 G H4' H 4.488 0.000 1 28 3 3 G H5' H 4.079 0.000 2 29 3 3 G H8 H 7.165 0.043 1 30 3 3 G H21 H 7.955 0.000 2 31 3 3 G C8 C 136.486 0.063 1 32 4 4 A H1' H 5.901 0.004 1 33 4 4 A H2 H 7.110 0.015 1 34 4 4 A H2' H 4.622 0.013 1 35 4 4 A H3' H 4.522 0.000 1 36 4 4 A H4' H 4.491 0.000 1 37 4 4 A H5' H 4.100 0.000 2 38 4 4 A H8 H 7.607 0.009 1 39 4 4 A H61 H 7.809 0.000 2 40 5 5 A H1' H 5.850 0.010 1 41 5 5 A H2 H 7.437 0.016 1 42 5 5 A H2' H 4.622 0.013 1 43 5 5 A H3' H 4.532 0.010 1 44 5 5 A H4' H 4.472 0.000 1 45 5 5 A H5' H 4.088 0.000 2 46 5 5 A H8 H 7.594 0.004 1 47 5 5 A H61 H 7.911 0.002 2 48 5 5 A H62 H 6.568 0.000 2 49 6 6 G H1 H 12.658 0.002 1 50 6 6 G H1' H 5.511 0.031 1 51 6 6 G H2' H 4.489 0.005 1 52 6 6 G H3' H 4.393 0.000 1 53 6 6 G H4' H 4.448 0.002 1 54 6 6 G H5' H 4.017 0.002 2 55 6 6 G H8 H 7.011 0.005 1 56 6 6 G H21 H 8.049 0.002 2 57 6 6 G H22 H 6.105 0.006 2 58 6 6 G C1' C 93.030 0.048 1 59 7 7 A H1' H 5.973 0.026 1 60 7 7 A H2 H 7.895 0.051 1 61 7 7 A H2' H 4.429 0.014 1 62 7 7 A H3' H 4.580 0.016 1 63 7 7 A H4' H 4.487 0.037 1 64 7 7 A H5'' H 4.106 0.000 2 65 7 7 A H8 H 7.705 0.045 1 66 7 7 A C1' C 93.460 0.004 1 67 7 7 A C2 C 154.892 0.025 1 68 7 7 A C8 C 139.834 0.056 1 69 8 8 U H1' H 5.702 0.127 1 70 8 8 U H2' H 4.289 0.002 1 71 8 8 U H3' H 4.575 0.037 1 72 8 8 U H4' H 4.421 0.004 1 73 8 8 U H5 H 5.183 0.063 1 74 8 8 U H5' H 4.097 0.005 2 75 8 8 U H6 H 7.464 0.062 1 76 8 8 U C1' C 92.689 0.000 1 77 8 8 U C5 C 104.109 0.019 1 78 8 8 U C6 C 141.773 0.094 1 79 9 9 C H1' H 5.489 0.026 1 80 9 9 C H2' H 4.472 0.010 1 81 9 9 C H3' H 4.569 0.001 1 82 9 9 C H4' H 4.348 0.001 1 83 9 9 C H5 H 5.937 0.035 1 84 9 9 C H6 H 7.913 0.014 1 85 9 9 C H41 H 7.051 0.000 2 86 9 9 C C1' C 94.836 0.007 1 87 9 9 C C5 C 98.977 0.039 1 88 10 10 U H1' H 5.469 0.025 1 89 10 10 U H2' H 4.585 0.013 1 90 10 10 U H3 H 13.384 0.002 1 91 10 10 U H4' H 4.361 0.014 1 92 10 10 U H5 H 5.436 0.036 1 93 10 10 U H5' H 4.142 0.002 2 94 10 10 U H5'' H 4.509 0.000 2 95 10 10 U H6 H 7.868 0.005 1 96 10 10 U C1' C 93.899 0.031 1 97 10 10 U C5 C 103.872 0.102 1 98 11 11 G H1 H 12.053 0.003 1 99 11 11 G H1' H 5.750 0.028 1 100 11 11 G H2' H 4.575 0.007 1 101 11 11 G H8 H 7.699 0.026 1 102 11 11 G H21 H 7.748 0.000 2 103 11 11 G C1' C 92.747 0.036 1 104 11 11 G C8 C 136.942 0.013 1 105 12 12 G H1 H 13.274 0.004 1 106 12 12 G H1' H 5.650 0.024 1 107 12 12 G H2' H 4.440 0.001 1 108 12 12 G H4' H 4.402 0.000 1 109 12 12 G H5'' H 4.067 0.002 2 110 12 12 G H8 H 7.285 0.037 1 111 12 12 G H21 H 8.393 0.001 2 112 12 12 G H22 H 5.489 0.000 2 113 12 12 G C1' C 93.243 0.012 1 114 12 12 G C8 C 136.502 0.046 1 115 13 13 C H1' H 5.486 0.012 1 116 13 13 C H2' H 4.410 0.013 1 117 13 13 C H5 H 5.170 0.016 1 118 13 13 C H6 H 7.584 0.012 1 119 13 13 C H41 H 6.885 0.002 2 120 13 13 C H42 H 8.586 0.002 2 121 14 14 C H1' H 5.495 0.002 1 122 14 14 C H2' H 4.422 0.001 1 123 14 14 C H5 H 5.514 0.017 1 124 14 14 C H6 H 7.733 0.006 1 125 14 14 C H41 H 6.925 0.003 2 126 14 14 C H42 H 8.551 0.003 2 127 15 15 U H1' H 5.527 0.002 1 128 15 15 U H2' H 4.446 0.014 1 129 15 15 U H3 H 13.934 0.002 1 130 15 15 U H5 H 5.414 0.026 1 131 15 15 U H6 H 7.922 0.002 1 132 16 16 U H1' H 5.631 0.007 1 133 16 16 U H2' H 4.435 0.026 1 134 16 16 U H3 H 13.714 0.002 1 135 16 16 U H5 H 5.568 0.042 1 136 16 16 U H6 H 8.057 0.011 1 137 17 17 C H1' H 5.500 0.006 1 138 17 17 C H2' H 4.237 0.001 1 139 17 17 C H5 H 5.601 0.005 1 140 17 17 C H6 H 7.890 0.004 1 141 17 17 C H41 H 6.958 0.000 2 142 17 17 C H42 H 8.308 0.001 2 143 18 18 C H1' H 5.394 0.026 1 144 18 18 C H2' H 4.307 0.005 1 145 18 18 C H3' H 4.457 0.002 1 146 18 18 C H4' H 4.361 0.003 1 147 18 18 C H5 H 5.365 0.028 1 148 18 18 C H5' H 4.552 0.005 2 149 18 18 C H5'' H 4.046 0.002 2 150 18 18 C H6 H 7.754 0.009 1 151 18 18 C H41 H 6.828 0.005 2 152 18 18 C H42 H 8.345 0.000 2 153 18 18 C C1' C 94.362 0.052 1 154 18 18 C C5 C 97.733 0.047 1 155 19 19 C H1' H 5.456 0.029 1 156 19 19 C H2' H 4.590 0.023 1 157 19 19 C H3' H 4.392 0.003 1 158 19 19 C H4' H 4.373 0.000 1 159 19 19 C H5 H 5.207 0.034 1 160 19 19 C H6 H 7.551 0.019 1 161 19 19 C H41 H 6.798 0.000 2 162 19 19 C H42 H 8.334 0.000 2 163 19 19 C C1' C 94.240 0.006 1 164 19 19 C C5 C 97.848 0.091 1 165 20 20 A H1' H 5.762 0.027 1 166 20 20 A H2 H 7.676 0.052 1 167 20 20 A H2' H 4.442 0.008 1 168 20 20 A H3' H 4.525 0.049 1 169 20 20 A H4' H 4.427 0.000 1 170 20 20 A H8 H 8.051 0.039 1 171 20 20 A C2 C 153.832 0.300 1 172 20 20 A C8 C 140.739 0.132 1 173 21 21 C H1' H 5.596 0.039 1 174 21 21 C H2' H 4.069 0.030 1 175 21 21 C H3' H 4.303 0.017 1 176 21 21 C H4' H 3.857 0.172 1 177 21 21 C H5 H 5.493 0.034 1 178 21 21 C H5' H 3.825 0.009 2 179 21 21 C H5'' H 3.777 0.027 2 180 21 21 C H6 H 7.523 0.048 1 181 21 21 C C1' C 90.979 0.193 1 182 21 21 C C6 C 143.473 0.166 1 183 22 22 A H1' H 5.794 0.027 1 184 22 22 A H2 H 8.003 0.045 1 185 22 22 A H2' H 4.537 0.020 1 186 22 22 A H3' H 4.642 0.073 1 187 22 22 A H4' H 4.351 0.015 1 188 22 22 A H5' H 3.886 0.001 2 189 22 22 A H5'' H 3.834 0.002 2 190 22 22 A H8 H 8.109 0.038 1 191 22 22 A C1' C 90.875 0.174 1 192 22 22 A C2 C 155.347 0.061 1 193 22 22 A C8 C 142.086 0.021 1 194 23 23 A H1' H 6.088 0.034 1 195 23 23 A H2 H 8.101 0.032 1 196 23 23 A H2' H 4.797 0.014 1 197 23 23 A H3' H 4.928 0.029 1 198 23 23 A H4' H 4.574 0.016 1 199 23 23 A H5' H 4.321 0.016 2 200 23 23 A H8 H 8.371 0.036 1 201 23 23 A C1' C 91.098 0.068 1 202 23 23 A C2 C 155.642 0.012 1 203 23 23 A C8 C 142.452 0.008 1 204 24 24 G H1 H 12.088 0.001 1 205 24 24 G H1' H 4.984 0.099 1 206 24 24 G H2' H 4.571 0.009 1 207 24 24 G H3' H 4.421 0.125 1 208 24 24 G H4' H 4.470 0.014 1 209 24 24 G H5' H 4.388 0.000 2 210 24 24 G H8 H 7.744 0.046 1 211 24 24 G H21 H 7.947 0.000 2 212 24 24 G C8 C 137.903 0.068 1 213 25 25 G H1 H 12.482 0.003 1 214 25 25 G H1' H 5.793 0.009 1 215 25 25 G H2' H 4.571 0.072 1 216 25 25 G H3' H 4.499 0.062 1 217 25 25 G H4' H 4.492 0.167 1 218 25 25 G H5'' H 4.068 0.002 2 219 25 25 G H8 H 7.244 0.040 1 220 25 25 G H21 H 7.947 0.000 2 221 25 25 G H22 H 5.906 0.000 2 222 25 25 G C8 C 136.703 0.074 1 223 26 26 G H1 H 12.150 0.002 1 224 26 26 G H1' H 5.733 0.005 1 225 26 26 G H2' H 4.589 0.003 1 226 26 26 G H3' H 4.454 0.000 1 227 26 26 G H8 H 7.108 0.046 1 228 26 26 G H21 H 7.936 0.000 2 229 26 26 G C8 C 136.508 0.061 1 230 27 27 A H1' H 5.889 0.002 1 231 27 27 A H2 H 7.097 0.014 1 232 27 27 A H2' H 4.602 0.005 1 233 27 27 A H3' H 4.525 0.007 1 234 27 27 A H4' H 4.489 0.001 1 235 27 27 A H5' H 4.096 0.000 2 236 27 27 A H8 H 7.598 0.011 1 237 27 27 A H61 H 7.806 0.000 2 238 27 27 A H62 H 6.542 0.000 2 239 28 28 A H1' H 5.858 0.006 1 240 28 28 A H2 H 7.445 0.011 1 241 28 28 A H2' H 4.596 0.014 1 242 28 28 A H3' H 4.549 0.011 1 243 28 28 A H4' H 4.473 0.001 1 244 28 28 A H5' H 4.096 0.000 2 245 28 28 A H8 H 7.604 0.009 1 246 28 28 A H61 H 7.936 0.003 2 247 28 28 A H62 H 6.556 0.001 2 248 29 29 G H1 H 12.933 0.001 1 249 29 29 G H1' H 5.568 0.028 1 250 29 29 G H2' H 4.511 0.007 1 251 29 29 G H3' H 4.393 0.008 1 252 29 29 G H4' H 4.436 0.003 1 253 29 29 G H5'' H 4.026 0.001 2 254 29 29 G H8 H 7.046 0.034 1 255 29 29 G H21 H 8.350 0.016 2 256 29 29 G H22 H 6.111 0.003 2 257 29 29 G C1' C 92.887 0.025 1 258 29 29 G C8 C 136.154 0.034 1 259 30 30 G H1 H 13.306 0.002 1 260 30 30 G H1' H 5.719 0.017 1 261 30 30 G H2' H 4.489 0.008 1 262 30 30 G H3' H 4.434 0.001 1 263 30 30 G H4' H 4.407 0.002 1 264 30 30 G H5' H 4.033 0.002 2 265 30 30 G H8 H 7.204 0.035 1 266 30 30 G H21 H 8.401 0.006 2 267 30 30 G H22 H 5.499 0.000 2 268 30 30 G C8 C 136.420 0.025 1 269 31 31 C H1' H 5.504 0.009 1 270 31 31 C H2' H 4.415 0.010 1 271 31 31 C H5 H 5.170 0.018 1 272 31 31 C H6 H 7.574 0.008 1 273 31 31 C H41 H 6.871 0.004 2 274 31 31 C H42 H 8.575 0.004 2 275 32 32 C H1' H 5.436 0.037 1 276 32 32 C H2' H 4.515 0.008 1 277 32 32 C H3' H 4.504 0.000 1 278 32 32 C H4' H 4.399 0.001 1 279 32 32 C H5 H 5.494 0.012 1 280 32 32 C H6 H 7.685 0.024 1 281 32 32 C H41 H 6.877 0.000 2 282 32 32 C H42 H 8.396 0.002 2 283 32 32 C C1' C 94.408 0.111 1 284 32 32 C C6 C 142.694 0.005 1 285 33 33 A H1' H 5.861 0.017 1 286 33 33 A H2 H 6.979 0.049 1 287 33 33 A H2' H 4.626 0.024 1 288 33 33 A H3' H 4.517 0.008 1 289 33 33 A H4' H 4.453 0.000 1 290 33 33 A H5' H 4.116 0.001 2 291 33 33 A H8 H 7.976 0.040 1 292 33 33 A H61 H 7.710 0.001 2 293 33 33 A H62 H 6.348 0.023 2 294 33 33 A C2 C 152.936 0.079 1 295 33 33 A C8 C 139.948 0.032 1 296 34 34 G H1 H 12.869 0.001 1 297 34 34 G H1' H 5.445 0.037 1 298 34 34 G H2' H 4.355 0.006 1 299 34 34 G H3' H 4.294 0.017 1 300 34 34 G H4' H 4.220 0.000 1 301 34 34 G H5' H 3.991 0.004 2 302 34 34 G H8 H 6.993 0.031 1 303 34 34 G H21 H 8.400 0.000 2 304 34 34 G H22 H 5.956 0.000 2 305 34 34 G C1' C 92.680 0.047 1 306 35 35 G H1 H 10.571 0.000 1 307 35 35 G H1' H 5.462 0.043 1 308 35 35 G H2' H 4.159 0.040 1 309 35 35 G H3' H 4.296 0.098 1 310 35 35 G H4' H 4.199 0.001 1 311 35 35 G H5' H 3.933 0.012 2 312 35 35 G H8 H 7.213 0.073 1 313 35 35 G C1' C 91.837 0.046 1 314 35 35 G C8 C 137.860 0.033 1 315 36 36 G H1 H 10.542 0.000 1 316 36 36 G H1' H 5.433 0.107 1 317 36 36 G H2' H 4.541 0.091 1 318 36 36 G H3' H 4.457 0.148 1 319 36 36 G H4' H 4.466 0.192 1 320 36 36 G H5' H 4.090 0.018 2 321 36 36 G H5'' H 3.992 0.023 2 322 36 36 G H8 H 7.626 0.064 1 323 36 36 G C1' C 89.802 0.011 1 324 36 36 G C8 C 139.984 0.050 1 325 37 37 A H1' H 5.862 0.044 1 326 37 37 A H2 H 7.903 0.047 1 327 37 37 A H2' H 4.584 0.069 1 328 37 37 A H3' H 4.620 0.068 1 329 37 37 A H4' H 4.519 0.020 1 330 37 37 A H5' H 4.209 0.025 2 331 37 37 A H5'' H 4.203 0.003 2 332 37 37 A H8 H 8.153 0.031 1 333 37 37 A C1' C 91.179 0.029 1 334 37 37 A C2 C 155.055 0.022 1 335 37 37 A C8 C 142.215 0.069 1 336 38 38 A H1' H 5.745 0.036 1 337 38 38 A H2 H 7.999 0.038 1 338 38 38 A H2' H 4.715 0.019 1 339 38 38 A H3' H 4.708 0.014 1 340 38 38 A H4' H 4.557 0.000 1 341 38 38 A H5' H 4.234 0.002 2 342 38 38 A H8 H 8.275 0.076 1 343 38 38 A C1' C 90.739 0.016 1 344 38 38 A C2 C 155.100 0.035 1 345 38 38 A C8 C 141.199 0.032 1 346 39 39 U H1' H 5.608 0.034 1 347 39 39 U H2' H 4.495 0.005 1 348 39 39 U H3 H 14.025 0.003 1 349 39 39 U H3' H 4.431 0.005 1 350 39 39 U H4' H 4.521 0.012 1 351 39 39 U H5 H 5.142 0.053 1 352 39 39 U H5' H 4.266 0.018 2 353 39 39 U H6 H 7.688 0.024 1 354 39 39 U C5 C 103.554 0.067 1 355 39 39 U C6 C 141.442 0.011 1 356 40 40 C H1' H 5.624 0.033 1 357 40 40 C H2' H 4.363 0.002 1 358 40 40 C H5 H 5.655 0.038 1 359 40 40 C H6 H 7.885 0.006 1 360 40 40 C H41 H 6.990 0.002 2 361 40 40 C H42 H 8.385 0.004 2 362 40 40 C C1' C 94.527 0.070 1 363 40 40 C C5 C 98.020 0.054 1 364 41 41 U H1' H 5.519 0.002 1 365 41 41 U H2' H 4.447 0.008 1 366 41 41 U H3 H 13.900 0.002 1 367 41 41 U H5 H 5.394 0.012 1 368 41 41 U H6 H 7.911 0.002 1 369 42 42 U H1' H 5.632 0.008 1 370 42 42 U H2' H 4.472 0.060 1 371 42 42 U H3 H 13.701 0.003 1 372 42 42 U H3' H 4.426 0.000 1 373 42 42 U H4' H 4.459 0.000 1 374 42 42 U H5 H 5.572 0.012 1 375 42 42 U H6 H 8.038 0.005 1 376 43 43 C H1' H 5.502 0.012 1 377 43 43 C H2' H 4.274 0.003 1 378 43 43 C H5 H 5.614 0.007 1 379 43 43 C H6 H 7.887 0.004 1 380 43 43 C H41 H 6.965 0.000 2 381 43 43 C H42 H 8.313 0.000 2 382 44 44 C H1' H 5.423 0.038 1 383 44 44 C H2' H 4.216 0.000 1 384 44 44 C H5 H 5.427 0.048 1 385 44 44 C H6 H 7.775 0.005 1 386 44 44 C H41 H 6.918 0.000 2 387 44 44 C H42 H 8.404 0.000 2 388 44 44 C C1' C 94.679 0.018 1 389 44 44 C C5 C 97.735 0.051 1 390 45 45 C H1' H 5.734 0.043 1 391 45 45 C H2' H 3.982 0.011 1 392 45 45 C H5 H 5.456 0.009 1 393 45 45 C H6 H 7.652 0.023 1 394 45 45 C H41 H 6.855 0.000 2 395 45 45 C H42 H 8.392 0.000 2 396 45 45 C C1' C 93.875 0.002 1 397 45 45 C C6 C 142.374 0.031 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' stop_ loop_ _Sample_label $750_uM_RNA:DB213_H2O $750_uM_RNA:DB213_D2O $1.5_mM_RNA:DB213_D2O stop_ _Sample_conditions_label $D2O_samples _Chem_shift_reference_set_label $DSS _Mol_system_component_name DB _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 1 213 1 L94 H2 H 7.831 0.009 1 2 213 1 L94 H3 H 7.831 0.009 1 3 213 1 L94 H5 H 7.831 0.009 1 4 213 1 L94 H6 H 7.831 0.009 1 5 213 1 L94 C2 C 131.404 0.000 1 6 213 1 L94 C3 C 131.404 0.000 1 7 213 1 L94 C5 C 131.404 0.000 1 8 213 1 L94 C6 C 131.404 0.000 1 9 213 1 L94 H131 H 3.550 0.007 1 10 213 1 L94 H434 H 3.550 0.007 1 11 213 1 L94 H13A H 3.550 0.007 1 12 213 1 L94 H43A H 3.550 0.007 1 13 213 1 L94 C31 C 42.768 0.000 1 14 213 1 L94 C34 C 42.768 0.000 1 15 213 1 L94 H141 H 2.172 0.006 1 16 213 1 L94 H444 H 2.172 0.006 1 17 213 1 L94 H14A H 2.172 0.006 1 18 213 1 L94 H44A H 2.172 0.006 1 19 213 1 L94 C41 C 25.174 0.000 1 20 213 1 L94 C44 C 25.174 0.000 1 21 213 1 L94 H151 H 3.243 0.007 1 22 213 1 L94 H454 H 3.243 0.007 1 23 213 1 L94 H15A H 3.243 0.007 1 24 213 1 L94 H45A H 3.243 0.007 1 25 213 1 L94 C51 C 57.580 0.000 1 26 213 1 L94 C54 C 57.580 0.000 1 27 213 1 L94 H171 H 2.888 0.005 1 28 213 1 L94 H474 H 2.888 0.005 1 29 213 1 L94 H17A H 2.888 0.005 1 30 213 1 L94 H47A H 2.888 0.005 1 31 213 1 L94 H47B H 2.888 0.005 1 32 213 1 L94 H17B H 2.888 0.005 1 33 213 1 L94 H181 H 2.888 0.005 1 34 213 1 L94 H484 H 2.888 0.005 1 35 213 1 L94 H18A H 2.888 0.005 1 36 213 1 L94 H48A H 2.888 0.005 1 37 213 1 L94 H18B H 2.888 0.005 1 38 213 1 L94 H48B H 2.888 0.005 1 39 213 1 L94 C71 C 45.640 0.000 1 40 213 1 L94 C74 C 45.640 0.000 1 41 213 1 L94 C81 C 45.640 0.000 1 42 213 1 L94 C84 C 45.640 0.000 1 stop_ save_