data_16431 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complex of HIV-2 TAR RNA and a synthetic tripeptide in a 1:2 stoichiometry ; _BMRB_accession_number 16431 _BMRB_flat_file_name bmr16431.str _Entry_type original _Submission_date 2009-07-30 _Accession_date 2009-07-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'High resolution NMR solution structure of a complex of HIV-2 TAR RNA and a synthetic tripeptide in a 1:2 stoichiometry' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ferner Jan . . 2 Suhartono Marcel . . 3 Breitung Sven . . 4 Jonker Hendrik R.A. . 5 Hennig Mirko . . 6 Woehnert Jens . . 7 Goebel Michael . . 8 Schwalbe Harald . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 236 "13C chemical shifts" 172 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-08 original BMRB . stop_ _Original_release_date 2009-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of HIV TAR RNA-ligand complexes reveal higher binding stoichiometries ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19444830 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ferner Jan . . 2 Suhartono Marcel . . 3 Breitung Sven . . 4 Jonker Hendrik R.A. . 5 Hennig Mirko . . 6 Woehnert Jens . . 7 Goebel Michael . . 8 Schwalbe Harald . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 10 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1490 _Page_last 1494 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TAR-2Lig _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UUCG-TAR $UUCG-TAR LIG1 $Pyrimidinylpeptide LIG2 $Pyrimidinylpeptide 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_UUCG-TAR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common UUCG-TAR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GGCCAGAUUGAGCUUCGGCU CUCUGGUC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 G 2 17 G 3 18 C 4 19 C 5 20 A 6 21 G 7 22 A 8 23 U 9 25 U 10 26 G 11 27 A 12 28 G 13 29 C 14 31 U 15 32 U 16 33 C 17 34 G 18 36 G 19 37 C 20 38 U 21 39 C 22 40 U 23 41 C 24 42 U 25 43 G 26 44 G 27 45 U 28 46 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Pyrimidinylpeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pyrimidinylpeptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 3 _Mol_residue_sequence ; XXX ; loop_ _Residue_seq_code _Residue_label 1 DAR 2 PPA 3 DAR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ARGININE _BMRB_code . _PDB_code DAR _Standard_residue_derivative . _Molecular_mass 175.209 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Nov 10 14:15:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HXT HXT 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 SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_PPA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'METHYLAMINOPHOSPHINIC ACID' _BMRB_code . _PDB_code PPA _Standard_residue_derivative . _Molecular_mass 95.038 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Nov 10 14:17:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? P P P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C C C . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HO2 HO2 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 SING N P ? ? SING N HN1 ? ? SING N HN2 ? ? DOUB P O1 ? ? SING P O2 ? ? SING P C ? ? SING O2 HO2 ? ? SING C H1 ? ? SING C H2 ? ? SING C H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $UUCG-TAR 'AIDS virus' 11709 . . . . 'type 2' 'The natural hexaloop CUGGGA is substituted by the tetraloop UUCG' 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 $UUCG-TAR 'recombinant technology' . . . . puc19 $Pyrimidinylpeptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUCG-TAR 0.65 mM '[U-100% 13C; U-100% 15N]' $Pyrimidinylpeptide 5.2 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUCG-TAR 0.65 mM '[U-100% 13C; U-100% 15N]' $Pyrimidinylpeptide 5.2 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUCG-TAR 0.65 mM 'natural abundance' $Pyrimidinylpeptide 5.2 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'pH 6.2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUCG-TAR 0.65 mM 'natural abundance' $Pyrimidinylpeptide 5.2 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UUCG-TAR 0.2 mM '[U-100% 13C; U-100% 15N]' $Pyrimidinylpeptide 0.8 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'Pf1 phage' 16 mg/mL 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ 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_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Dominguez, Boelens and Bonvin' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_H(C)N_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H(C)N' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(2J)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (2J)' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_HNN-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNN-COSY' _Sample_label $sample_1 save_ save_2D_H5NN-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D H5NN-COSY' _Sample_label $sample_2 save_ save_3D_forward-directed_HCC-TOCSY-CCH_E.COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D forward-directed HCC-TOCSY-CCH E.COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_CPMG-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N CPMG-NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 75 . mM pH 6.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 75 . mM pH 6.2 . pH pressure 1 . atm temperature 283 . K 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 TSP C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0.00 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D H(C)N' '2D 1H-15N HSQC (2J)' '2D HNN-COSY' '2D H5NN-COSY' '2D 1H-15N CPMG-NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name UUCG-TAR _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 16 1 G H2' H 4.86 0.01 1 2 16 1 G C2' C 75.44 0.01 1 3 17 2 G H1 H 11.69 0.01 1 4 17 2 G H1' H 5.97 0.01 1 5 17 2 G H3' H 4.60 0.01 1 6 17 2 G H4' H 4.58 0.01 1 7 17 2 G H5' H 4.46 0.01 2 8 17 2 G H5'' H 4.25 0.01 2 9 17 2 G H8 H 7.61 0.01 1 10 17 2 G H21 H 6.29 0.01 2 11 17 2 G H22 H 4.71 0.01 2 12 17 2 G C1' C 93.15 0.10 1 13 17 2 G C2' C 75.43 0.05 1 14 17 2 G C3' C 72.46 0.10 1 15 17 2 G C4' C 82.26 0.09 1 16 17 2 G C8 C 137.17 0.01 1 17 17 2 G N1 N 146.86 0.01 1 18 17 2 G N2 N 74.39 0.01 1 19 17 2 G N7 N 236.01 0.01 1 20 17 2 G N9 N 171.79 0.03 1 21 18 3 C H1' H 5.56 0.01 1 22 18 3 C H2' H 4.30 0.01 1 23 18 3 C H3' H 4.55 0.01 1 24 18 3 C H5 H 5.51 0.01 1 25 18 3 C H5' H 4.59 0.01 2 26 18 3 C H5'' H 4.15 0.01 2 27 18 3 C H6 H 7.81 0.01 1 28 18 3 C H41 H 6.95 0.01 2 29 18 3 C H42 H 8.45 0.01 2 30 18 3 C C1' C 93.81 0.05 1 31 18 3 C C2' C 75.71 0.05 1 32 18 3 C C3' C 71.91 0.13 1 33 18 3 C C5 C 97.49 0.08 1 34 18 3 C C5' C 64.11 0.02 1 35 18 3 C C6 C 140.69 0.09 1 36 18 3 C N1 N 153.10 0.01 1 37 18 3 C N4 N 101.20 0.01 1 38 19 4 C H1' H 5.52 0.01 1 39 19 4 C H2' H 4.59 0.01 1 40 19 4 C H3' H 4.62 0.01 1 41 19 4 C H5 H 5.52 0.01 1 42 19 4 C H5' H 4.58 0.01 2 43 19 4 C H5'' H 4.15 0.01 2 44 19 4 C H6 H 7.83 0.01 1 45 19 4 C H41 H 6.88 0.01 2 46 19 4 C H42 H 8.38 0.01 2 47 19 4 C C1' C 93.80 0.07 1 48 19 4 C C2' C 75.29 0.05 1 49 19 4 C C3' C 72.14 0.16 1 50 19 4 C C5 C 97.95 0.07 1 51 19 4 C C5' C 64.48 0.01 1 52 19 4 C C6 C 141.10 0.16 1 53 19 4 C N1 N 152.05 0.01 1 54 19 4 C N4 N 99.52 0.01 1 55 20 5 A H1' H 5.94 0.01 1 56 20 5 A H2 H 6.94 0.01 1 57 20 5 A H2' H 4.70 0.01 1 58 20 5 A H3' H 4.74 0.01 1 59 20 5 A H4' H 4.55 0.01 1 60 20 5 A H5' H 4.19 0.01 2 61 20 5 A H5'' H 4.60 0.01 2 62 20 5 A H8 H 8.00 0.01 1 63 20 5 A C1' C 92.81 0.10 1 64 20 5 A C2 C 152.47 0.02 1 65 20 5 A C2' C 75.75 0.06 1 66 20 5 A C3' C 72.79 0.11 1 67 20 5 A C4' C 81.84 0.22 1 68 20 5 A C5' C 65.10 0.02 1 69 20 5 A C8 C 139.28 0.04 1 70 20 5 A N9 N 172.08 0.01 1 71 21 6 G H1 H 12.61 0.01 1 72 21 6 G H1' H 5.55 0.01 1 73 21 6 G H2' H 4.44 0.01 1 74 21 6 G H3' H 4.49 0.01 1 75 21 6 G H4' H 4.49 0.01 1 76 21 6 G H5' H 4.09 0.01 2 77 21 6 G H5'' H 4.49 0.01 2 78 21 6 G H8 H 7.11 0.01 1 79 21 6 G C1' C 92.53 0.09 1 80 21 6 G C2' C 75.30 0.06 1 81 21 6 G C3' C 72.64 0.14 1 82 21 6 G C5' C 65.62 0.09 1 83 21 6 G C8 C 135.68 0.01 1 84 21 6 G N1 N 148.06 0.01 1 85 21 6 G N9 N 170.42 0.01 1 86 22 7 A H1' H 5.98 0.01 1 87 22 7 A H2 H 7.20 0.01 1 88 22 7 A H2' H 4.35 0.01 1 89 22 7 A H3' H 4.65 0.01 1 90 22 7 A H4' H 4.48 0.01 1 91 22 7 A H5' H 4.14 0.01 2 92 22 7 A H5'' H 4.62 0.01 2 93 22 7 A H8 H 7.79 0.01 1 94 22 7 A C1' C 92.64 0.10 1 95 22 7 A C2 C 154.04 0.03 1 96 22 7 A C2' C 75.67 0.06 1 97 22 7 A C3' C 72.81 0.10 1 98 22 7 A C5' C 64.40 0.06 1 99 22 7 A C8 C 139.16 0.02 1 100 22 7 A N1 N 224.91 0.01 1 101 22 7 A N3 N 215.09 0.01 1 102 22 7 A N9 N 171.99 0.01 1 103 23 8 U H1' H 5.90 0.01 1 104 23 8 U H2' H 4.51 0.01 1 105 23 8 U H3' H 4.82 0.01 1 106 23 8 U H4' H 4.51 0.01 1 107 23 8 U H5 H 5.57 0.01 1 108 23 8 U H5' H 4.29 0.01 2 109 23 8 U H5'' H 4.29 0.01 2 110 23 8 U H6 H 7.72 0.01 1 111 23 8 U C1' C 89.26 0.10 1 112 23 8 U C2' C 73.61 0.12 1 113 23 8 U C3' C 77.16 0.11 1 114 23 8 U C4' C 85.35 0.10 1 115 23 8 U C5 C 103.80 0.07 1 116 23 8 U C5' C 67.74 0.07 1 117 23 8 U C6 C 144.29 0.07 1 118 23 8 U N1 N 144.05 0.01 1 119 25 9 U H1' H 6.05 0.01 1 120 25 9 U H2' H 4.51 0.01 1 121 25 9 U H3' H 4.70 0.01 1 122 25 9 U H4' H 4.57 0.01 1 123 25 9 U H5 H 6.00 0.01 1 124 25 9 U H5' H 4.28 0.01 2 125 25 9 U H5'' H 4.30 0.01 2 126 25 9 U H6 H 7.92 0.01 1 127 25 9 U C1' C 91.11 0.10 1 128 25 9 U C2' C 75.60 0.08 1 129 25 9 U C3' C 75.74 0.07 1 130 25 9 U C4' C 84.92 0.09 1 131 25 9 U C5 C 105.48 0.05 1 132 25 9 U C5' C 67.39 0.11 1 133 25 9 U C6 C 144.39 0.09 1 134 25 9 U N1 N 145.64 0.02 1 135 26 10 G H1 H 12.56 0.01 1 136 26 10 G H1' H 5.91 0.01 1 137 26 10 G H2' H 4.97 0.01 1 138 26 10 G H3' H 4.96 0.01 1 139 26 10 G H4' H 4.74 0.01 1 140 26 10 G H5' H 4.53 0.01 2 141 26 10 G H5'' H 4.31 0.01 2 142 26 10 G H8 H 7.77 0.01 1 143 26 10 G H21 H 5.88 0.01 2 144 26 10 G H22 H 8.10 0.01 2 145 26 10 G C1' C 94.43 0.07 1 146 26 10 G C2' C 75.48 0.08 1 147 26 10 G C3' C 74.95 0.09 1 148 26 10 G C4' C 83.96 0.08 1 149 26 10 G C5' C 70.16 0.08 1 150 26 10 G C8 C 138.42 0.03 1 151 26 10 G N1 N 148.53 0.01 1 152 26 10 G N2 N 75.45 0.01 1 153 26 10 G N7 N 231.47 0.01 1 154 26 10 G N9 N 170.23 0.09 1 155 27 11 A H1' H 6.07 0.01 1 156 27 11 A H2 H 7.49 0.01 1 157 27 11 A H2' H 4.76 0.01 1 158 27 11 A H3' H 4.76 0.01 1 159 27 11 A H4' H 4.63 0.01 1 160 27 11 A H5' H 4.68 0.01 2 161 27 11 A H5'' H 4.22 0.01 2 162 27 11 A H8 H 7.82 0.01 1 163 27 11 A H61 H 8.03 0.01 2 164 27 11 A H62 H 8.03 0.01 2 165 27 11 A C1' C 93.06 0.09 1 166 27 11 A C2 C 153.62 0.05 1 167 27 11 A C2' C 75.72 0.06 1 168 27 11 A C3' C 73.47 0.14 1 169 27 11 A C4' C 82.30 0.11 1 170 27 11 A C5' C 65.37 0.09 1 171 27 11 A C8 C 139.78 0.03 1 172 27 11 A N3 N 211.92 0.01 1 173 27 11 A N6 N 86.66 0.01 1 174 27 11 A N7 N 230.87 0.01 1 175 27 11 A N9 N 170.59 0.03 1 176 28 12 G H1 H 13.64 0.01 1 177 28 12 G H1' H 5.90 0.01 1 178 28 12 G H2' H 4.59 0.01 1 179 28 12 G H3' H 4.56 0.01 1 180 28 12 G H4' H 4.55 0.01 1 181 28 12 G H5' H 4.19 0.01 2 182 28 12 G H5'' H 4.60 0.01 2 183 28 12 G H8 H 7.59 0.01 1 184 28 12 G C1' C 92.53 0.11 1 185 28 12 G C2' C 75.63 0.06 1 186 28 12 G C3' C 72.71 0.16 1 187 28 12 G C4' C 81.91 0.20 1 188 28 12 G C5' C 65.36 0.06 1 189 28 12 G C8 C 136.12 0.02 1 190 28 12 G N1 N 149.28 0.01 1 191 28 12 G N9 N 171.45 0.01 1 192 29 13 C H1' H 5.56 0.01 1 193 29 13 C H2' H 4.49 0.01 1 194 29 13 C H3' H 4.28 0.01 1 195 29 13 C H4' H 4.49 0.01 1 196 29 13 C H5 H 5.23 0.01 1 197 29 13 C H5' H 4.54 0.01 2 198 29 13 C H5'' H 4.09 0.01 2 199 29 13 C H6 H 7.47 0.01 1 200 29 13 C H41 H 6.82 0.01 2 201 29 13 C H42 H 8.54 0.01 2 202 29 13 C C1' C 93.86 0.03 1 203 29 13 C C2' C 75.49 0.09 1 204 29 13 C C3' C 72.03 0.12 1 205 29 13 C C5 C 97.52 0.14 1 206 29 13 C C5' C 64.66 0.06 1 207 29 13 C C6 C 140.44 0.10 1 208 29 13 C N1 N 152.52 0.01 1 209 29 13 C N4 N 100.28 0.01 1 210 31 14 U H1' H 5.72 0.01 1 211 31 14 U H2' H 3.83 0.01 1 212 31 14 U H3' H 4.57 0.01 1 213 31 14 U H4' H 4.42 0.01 1 214 31 14 U H5 H 5.73 0.01 1 215 31 14 U H5' H 4.13 0.01 2 216 31 14 U H5'' H 4.53 0.01 2 217 31 14 U H6 H 7.82 0.01 1 218 31 14 U C1' C 94.53 0.10 1 219 31 14 U C2' C 76.00 0.07 1 220 31 14 U C3' C 73.28 0.11 1 221 31 14 U C4' C 82.58 0.10 1 222 31 14 U C5 C 105.13 0.06 1 223 31 14 U C5' C 64.07 0.03 1 224 31 14 U C6 C 141.02 0.16 1 225 31 14 U N1 N 148.22 0.02 1 226 32 15 U H1' H 6.14 0.01 1 227 32 15 U H2' H 4.70 0.01 1 228 32 15 U H3' H 4.07 0.01 1 229 32 15 U H4' H 4.52 0.01 1 230 32 15 U H5 H 5.91 0.01 1 231 32 15 U H5' H 4.28 0.01 2 232 32 15 U H5'' H 4.08 0.01 2 233 32 15 U H6 H 8.06 0.01 1 234 32 15 U C1' C 89.26 0.11 1 235 32 15 U C2' C 74.62 0.12 1 236 32 15 U C3' C 77.83 0.09 1 237 32 15 U C4' C 87.03 0.08 1 238 32 15 U C5 C 105.49 0.08 1 239 32 15 U C5' C 67.89 0.12 1 240 32 15 U C6 C 144.94 0.13 1 241 32 15 U N1 N 145.07 0.01 1 242 33 16 C H1' H 5.99 0.01 1 243 33 16 C H2' H 4.14 0.01 1 244 33 16 C H3' H 4.53 0.01 1 245 33 16 C H4' H 3.84 0.04 1 246 33 16 C H5 H 6.16 0.01 1 247 33 16 C H5' H 3.65 0.01 2 248 33 16 C H5'' H 2.77 0.01 2 249 33 16 C H6 H 7.73 0.01 1 250 33 16 C H41 H 6.30 0.01 2 251 33 16 C H42 H 7.21 0.01 2 252 33 16 C C1' C 89.18 0.09 1 253 33 16 C C2' C 77.61 0.11 1 254 33 16 C C3' C 80.34 0.09 1 255 33 16 C C4' C 84.57 0.07 1 256 33 16 C C5 C 98.61 0.11 1 257 33 16 C C5' C 67.43 0.07 1 258 33 16 C C6 C 142.83 0.12 1 259 33 16 C N1 N 151.95 0.01 1 260 33 16 C N4 N 95.03 0.01 1 261 34 17 G H1 H 9.94 0.01 1 262 34 17 G H1' H 6.00 0.01 1 263 34 17 G H2' H 4.85 0.01 1 264 34 17 G H3' H 5.66 0.01 1 265 34 17 G H4' H 4.45 0.01 1 266 34 17 G H5' H 4.22 0.01 2 267 34 17 G H5'' H 4.44 0.01 2 268 34 17 G H8 H 7.90 0.01 1 269 34 17 G C1' C 94.52 0.10 1 270 34 17 G C2' C 77.32 0.06 1 271 34 17 G C3' C 75.94 0.13 1 272 34 17 G C4' C 83.29 0.10 1 273 34 17 G C5' C 69.09 0.07 1 274 34 17 G C8 C 142.94 0.03 1 275 34 17 G N1 N 144.70 0.01 1 276 34 17 G N7 N 233.54 0.01 1 277 34 17 G N9 N 172.81 0.08 1 278 36 18 G H1 H 13.45 0.01 1 279 36 18 G H1' H 4.48 0.01 1 280 36 18 G H2' H 4.48 0.01 1 281 36 18 G H3' H 4.30 0.01 1 282 36 18 G H4' H 4.43 0.01 1 283 36 18 G H5' H 4.29 0.01 2 284 36 18 G H5'' H 4.52 0.01 2 285 36 18 G H8 H 8.33 0.01 1 286 36 18 G C1' C 93.33 0.03 1 287 36 18 G C2' C 75.01 0.04 1 288 36 18 G C3' C 74.68 0.06 1 289 36 18 G C4' C 83.28 0.04 1 290 36 18 G C5' C 69.86 0.10 1 291 36 18 G C8 C 138.91 0.03 1 292 36 18 G N1 N 149.72 0.01 1 293 36 18 G N7 N 234.97 0.02 1 294 36 18 G N9 N 171.50 0.04 1 295 37 19 C H1' H 5.59 0.01 1 296 37 19 C H2' H 4.51 0.01 1 297 37 19 C H3' H 4.51 0.01 1 298 37 19 C H4' H 4.44 0.01 1 299 37 19 C H5 H 5.27 0.01 1 300 37 19 C H5' H 4.09 0.01 2 301 37 19 C H5'' H 4.56 0.01 2 302 37 19 C H6 H 7.84 0.01 1 303 37 19 C H41 H 6.82 0.01 2 304 37 19 C H42 H 8.92 0.01 2 305 37 19 C C1' C 94.11 0.10 1 306 37 19 C C2' C 75.40 0.06 1 307 37 19 C C3' C 71.98 0.12 1 308 37 19 C C4' C 81.97 0.14 1 309 37 19 C C5 C 96.78 0.19 1 310 37 19 C C5' C 64.15 0.06 1 311 37 19 C C6 C 141.88 0.11 1 312 37 19 C N1 N 153.13 0.01 1 313 37 19 C N4 N 99.68 0.01 1 314 38 20 U H1' H 5.71 0.01 1 315 38 20 U H2' H 4.81 0.01 1 316 38 20 U H3 H 14.26 0.01 1 317 38 20 U H3' H 4.55 0.01 1 318 38 20 U H4' H 4.47 0.01 1 319 38 20 U H5 H 5.51 0.01 1 320 38 20 U H5' H 4.15 0.01 2 321 38 20 U H5'' H 4.61 0.01 2 322 38 20 U H6 H 7.96 0.01 1 323 38 20 U C1' C 93.50 0.10 1 324 38 20 U C2' C 75.65 0.08 1 325 38 20 U C3' C 72.52 0.22 1 326 38 20 U C4' C 81.95 0.15 1 327 38 20 U C5 C 103.34 0.04 1 328 38 20 U C5' C 64.40 0.12 1 329 38 20 U C6 C 141.70 0.06 1 330 38 20 U N1 N 148.35 0.02 1 331 38 20 U N3 N 163.48 0.01 1 332 39 21 C H1' H 5.34 0.01 1 333 39 21 C H2' H 4.52 0.01 1 334 39 21 C H3' H 4.10 0.01 1 335 39 21 C H4' H 4.57 0.01 1 336 39 21 C H5 H 5.65 0.01 1 337 39 21 C H5' H 4.16 0.01 2 338 39 21 C H5'' H 4.42 0.01 2 339 39 21 C H6 H 7.57 0.01 1 340 39 21 C H41 H 7.13 0.01 2 341 39 21 C H42 H 8.46 0.01 2 342 39 21 C C1' C 95.26 0.08 1 343 39 21 C C2' C 75.29 0.11 1 344 39 21 C C3' C 73.57 0.09 1 345 39 21 C C4' C 82.69 0.11 1 346 39 21 C C5 C 98.91 0.05 1 347 39 21 C C5' C 67.46 0.08 1 348 39 21 C C6 C 141.10 0.12 1 349 39 21 C N1 N 151.59 0.01 1 350 39 21 C N4 N 98.37 0.01 1 351 40 22 U H1' H 5.51 0.01 1 352 40 22 U H2' H 4.38 0.01 1 353 40 22 U H3 H 14.01 0.01 1 354 40 22 U H3' H 4.55 0.01 1 355 40 22 U H4' H 4.43 0.01 1 356 40 22 U H5 H 5.53 0.01 1 357 40 22 U H5' H 4.14 0.01 2 358 40 22 U H5'' H 4.14 0.01 2 359 40 22 U H6 H 8.03 0.01 1 360 40 22 U C1' C 93.87 0.10 1 361 40 22 U C2' C 74.96 0.05 1 362 40 22 U C3' C 71.91 0.03 1 363 40 22 U C4' C 82.20 0.01 1 364 40 22 U C5 C 103.14 0.12 1 365 40 22 U C6 C 142.07 0.12 1 366 40 22 U N1 N 148.31 0.01 1 367 40 22 U N3 N 163.46 0.01 1 368 41 23 C H1' H 5.51 0.01 1 369 41 23 C H2' H 4.23 0.01 1 370 41 23 C H3' H 4.52 0.01 1 371 41 23 C H4' H 4.42 0.01 1 372 41 23 C H5 H 5.70 0.01 1 373 41 23 C H5' H 4.11 0.01 2 374 41 23 C H5'' H 4.58 0.01 2 375 41 23 C H6 H 7.96 0.01 1 376 41 23 C H41 H 7.00 0.01 2 377 41 23 C H42 H 8.33 0.01 2 378 41 23 C C1' C 93.85 0.05 1 379 41 23 C C2' C 75.44 0.07 1 380 41 23 C C3' C 72.00 0.13 1 381 41 23 C C4' C 81.77 0.04 1 382 41 23 C C5 C 97.21 0.07 1 383 41 23 C C5' C 64.23 0.09 1 384 41 23 C C6 C 142.05 0.05 1 385 41 23 C N1 N 153.08 0.01 1 386 41 23 C N4 N 99.70 0.01 1 387 42 24 U H1' H 5.48 0.01 1 388 42 24 U H2' H 4.58 0.01 1 389 42 24 U H3 H 13.35 0.01 1 390 42 24 U H3' H 4.62 0.01 1 391 42 24 U H4' H 4.46 0.01 1 392 42 24 U H5 H 5.35 0.01 1 393 42 24 U H5' H 4.13 0.01 2 394 42 24 U H5'' H 4.61 0.01 2 395 42 24 U H6 H 7.91 0.01 1 396 42 24 U C1' C 93.44 0.09 1 397 42 24 U C2' C 75.14 0.03 1 398 42 24 U C3' C 72.10 0.12 1 399 42 24 U C5 C 103.40 0.03 1 400 42 24 U C5' C 64.20 0.01 1 401 42 24 U C6 C 141.59 0.05 1 402 42 24 U N1 N 147.19 0.01 1 403 42 24 U N3 N 163.05 0.01 1 404 43 25 G H1 H 12.09 0.01 1 405 43 25 G H1' H 5.82 0.01 1 406 43 25 G H2' H 4.65 0.01 1 407 43 25 G H3' H 4.67 0.01 1 408 43 25 G H4' H 4.52 0.01 1 409 43 25 G H5' H 4.17 0.01 2 410 43 25 G H5'' H 4.58 0.01 2 411 43 25 G H8 H 7.74 0.01 1 412 43 25 G C1' C 92.43 0.08 1 413 43 25 G C2' C 75.43 0.05 1 414 43 25 G C3' C 72.58 0.17 1 415 43 25 G C4' C 81.79 0.20 1 416 43 25 G C5' C 64.97 0.01 1 417 43 25 G C8 C 136.23 0.01 1 418 43 25 G N1 N 147.51 0.01 1 419 43 25 G N9 N 171.29 0.01 1 420 44 26 G H1 H 13.52 0.01 1 421 44 26 G H1' H 5.69 0.01 1 422 44 26 G H2' H 4.60 0.01 1 423 44 26 G H3' H 4.40 0.01 1 424 44 26 G H4' H 4.47 0.01 1 425 44 26 G H5' H 4.10 0.01 2 426 44 26 G H5'' H 4.57 0.01 2 427 44 26 G H8 H 7.24 0.01 1 428 44 26 G C1' C 92.95 0.11 1 429 44 26 G C2' C 75.28 0.12 1 430 44 26 G C3' C 72.45 0.11 1 431 44 26 G C5' C 64.77 0.03 1 432 44 26 G C8 C 135.71 0.03 1 433 44 26 G N1 N 149.74 0.01 1 434 44 26 G N9 N 171.27 0.02 1 435 45 27 U H1' H 5.51 0.01 1 436 45 27 U H2' H 4.11 0.01 1 437 45 27 U H3 H 12.19 0.01 1 438 45 27 U H3' H 4.52 0.01 1 439 45 27 U H4' H 4.41 0.01 1 440 45 27 U H5 H 5.42 0.01 1 441 45 27 U H6 H 7.77 0.01 1 442 45 27 U C1' C 94.41 0.11 1 443 45 27 U C2' C 75.75 0.05 1 444 45 27 U C3' C 72.09 0.06 1 445 45 27 U C4' C 82.65 0.12 1 446 45 27 U C5 C 104.06 0.24 1 447 45 27 U C6 C 140.85 0.07 1 448 45 27 U N1 N 147.16 0.01 1 449 45 27 U N3 N 160.36 0.01 1 450 46 28 C H1' H 6.23 0.01 1 451 46 28 C H2' H 4.72 0.01 1 452 46 28 C H3' H 5.06 0.01 1 453 46 28 C H4' H 4.42 0.01 1 454 46 28 C H5 H 5.71 0.01 1 455 46 28 C H5' H 4.61 0.01 2 456 46 28 C H5'' H 4.14 0.01 2 457 46 28 C H6 H 7.60 0.01 1 458 46 28 C C1' C 91.63 0.10 1 459 46 28 C C2' C 84.99 0.14 1 460 46 28 C C3' C 78.13 0.07 1 461 46 28 C C4' C 85.41 0.12 1 462 46 28 C C5 C 99.19 0.04 1 463 46 28 C C5' C 65.87 0.09 1 464 46 28 C C6 C 143.06 0.15 1 465 46 28 C N1 N 152.06 0.01 1 stop_ save_