data_30046 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ground state sampled during RDC restrained Replica-averaged Metadynamics (RAM) simulations of the HIV-1 TAR complexed with cyclic peptide mimetic of Tat ; _BMRB_accession_number 30046 _BMRB_flat_file_name bmr30046.str _Entry_type original _Submission_date 2016-03-28 _Accession_date 2016-03-28 _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 Borkar A. N. . 2 'Bardaro Jr.' M.F. . . 3 Varani G. . . 4 Vendrucolo M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 375 "13C chemical shifts" 162 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-15 update BMRB 'update entry citation' 2016-06-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30049 'Excited state (Bound-like): HIV-1 TAR complexed with cyclic peptide mimetic of Tat' 30051 'Intermediate state lying on the pathway of release of Tat from HIV-1 TAR' stop_ _Original_release_date 2016-06-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of a low-population binding intermediate in protein-RNA recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7286828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borkar A. N. . 2 Bardaro M. F. . 3 Camilloni C. . . 4 Aprile F. A. . 5 Varani G. . . 6 Vendrucolo M. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 26 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7171 _Page_last 7176 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cyclic peptide mimetic of HIV-1 Tat/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cyclic peptide mimetic of HIV-1 Tat' _Molecular_mass 1768.189 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; RVRTRKGRRIRIXP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 VAL 3 3 ARG 4 4 THR 5 5 ARG 6 6 LYS 7 7 GLY 8 8 ARG 9 9 ARG 10 10 ILE 11 11 ARG 12 12 ILE 13 13 DPR 14 14 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'Apical region (29-mer) of the HIV-1 TAR RNA element' _Molecular_mass 9307.555 _Mol_thiol_state 'not present' _Details . _Residue_count 29 _Mol_residue_sequence ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 G 2 18 G 3 19 C 4 20 A 5 21 G 6 22 A 7 23 U 8 24 C 9 25 U 10 26 G 11 27 A 12 28 G 13 29 C 14 30 C 15 31 U 16 32 G 17 33 G 18 34 G 19 35 A 20 36 G 21 37 C 22 38 U 23 39 C 24 40 U 25 41 C 26 42 U 27 43 G 28 44 C 29 45 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . 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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H 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 . ? 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 CD ? ? SING N H ? ? 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 HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 HIV-1 11676 Viruses . Lentivirus HIV-1 $entity_2 HIV-1 11676 Viruses . Lentivirus HIV-1 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 2.0 uM [U-99% 13C; U-99% 15N] Apical region (29-mer) of the HIV-1 TAR RNA element, 2.0 uM [U-99% 13C; U-99% 15N] Cyclic peptide mimetic of HIV-1 Tat, 17 mg/mL Pf1 phage, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 2.0 uM '[U-99% 13C; U-99% 15N]' $entity_1 2.0 uM '[U-99% 13C; U-99% 15N]' 'Pf1 phage' 17 mg/mL 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'Gromacs and Plumed' _Version . loop_ _Vendor _Address _Electronic_address 'Vendruscolo, Camilloni and others' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_RDC_1 _Saveframe_category NMR_applied_experiment _Experiment_name RDC _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' 10 . mM pH 6.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label RDC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ARG H H 7.87 0.02 1 2 1 1 ARG HA H 4.51 0.02 1 3 1 1 ARG HB2 H 1.96 0.02 1 4 1 1 ARG HG2 H 1.61 0.02 1 5 1 1 ARG HG3 H 1.72 0.02 1 6 1 1 ARG HD2 H 3.16 0.02 1 7 1 1 ARG HD3 H 3.43 0.02 1 8 1 1 ARG HE H 7.34 0.02 1 9 1 1 ARG HH11 H 6.84 0.02 1 10 1 1 ARG HH12 H 6.84 0.02 1 11 1 1 ARG HH21 H 7.18 0.02 1 12 1 1 ARG HH22 H 7.18 0.02 1 13 2 2 VAL H H 8.67 0.02 1 14 2 2 VAL HA H 4.99 0.02 1 15 2 2 VAL HB H 1.93 0.02 1 16 2 2 VAL HG1 H 0.87 0.02 1 17 3 3 ARG H H 8.82 0.02 1 18 3 3 ARG HA H 4.90 0.02 1 19 3 3 ARG HB2 H 2.04 0.02 1 20 3 3 ARG HB3 H 1.76 0.02 1 21 3 3 ARG HG2 H 1.52 0.02 1 22 3 3 ARG HG3 H 1.34 0.02 1 23 3 3 ARG HD2 H 2.94 0.02 1 24 3 3 ARG HD3 H 2.77 0.02 1 25 3 3 ARG HE H 7.57 0.02 1 26 3 3 ARG HH11 H 6.70 0.02 1 27 3 3 ARG HH12 H 6.70 0.02 1 28 4 4 THR H H 8.14 0.02 1 29 4 4 THR HA H 5.14 0.02 1 30 4 4 THR HB H 4.01 0.02 1 31 4 4 THR HG2 H 1.11 0.02 1 32 5 5 ARG H H 9.13 0.02 1 33 5 5 ARG HA H 4.35 0.02 1 34 5 5 ARG HB2 H 1.88 0.02 1 35 5 5 ARG HB3 H 1.76 0.02 1 36 5 5 ARG HG2 H 1.34 0.02 1 37 5 5 ARG HG3 H 1.27 0.02 1 38 5 5 ARG HD2 H 2.56 0.02 1 39 5 5 ARG HD3 H 2.97 0.02 1 40 5 5 ARG HH11 H 7.24 0.02 1 41 5 5 ARG HH12 H 7.24 0.02 1 42 5 5 ARG HH21 H 6.74 0.02 1 43 5 5 ARG HH22 H 6.74 0.02 1 44 6 6 LYS H H 9.65 0.02 1 45 6 6 LYS HA H 3.81 0.02 1 46 6 6 LYS HB2 H 1.88 0.02 1 47 6 6 LYS HG2 H 1.33 0.02 1 48 6 6 LYS HG3 H 1.40 0.02 1 49 6 6 LYS HD2 H 1.73 0.02 1 50 6 6 LYS HD3 H 1.63 0.02 1 51 6 6 LYS HE2 H 3.06 0.02 1 52 6 6 LYS HE3 H 3.30 0.02 1 53 6 6 LYS HZ H 7.23 0.02 1 54 7 7 GLY H H 7.93 0.02 1 55 7 7 GLY HA2 H 4.22 0.02 1 56 7 7 GLY HA3 H 3.61 0.02 1 57 8 8 ARG H H 8.93 0.02 1 58 8 8 ARG HA H 4.66 0.02 1 59 8 8 ARG HB2 H 1.85 0.02 1 60 8 8 ARG HB3 H 1.95 0.02 1 61 8 8 ARG HG2 H 1.66 0.02 1 62 8 8 ARG HG3 H 1.73 0.02 1 63 8 8 ARG HD2 H 3.12 0.02 1 64 8 8 ARG HD3 H 2.97 0.02 1 65 8 8 ARG HE H 7.92 0.02 1 66 8 8 ARG HH11 H 7.26 0.02 1 67 8 8 ARG HH12 H 7.26 0.02 1 68 8 8 ARG HH21 H 7.99 0.02 1 69 9 9 ARG H H 8.83 0.02 1 70 9 9 ARG HA H 4.73 0.02 1 71 9 9 ARG HB2 H 1.73 0.02 1 72 9 9 ARG HB3 H 1.84 0.02 1 73 9 9 ARG HG2 H 1.57 0.02 1 74 9 9 ARG HG3 H 1.72 0.02 1 75 9 9 ARG HD2 H 2.96 0.02 1 76 9 9 ARG HD3 H 3.18 0.02 1 77 9 9 ARG HE H 7.35 0.02 1 78 9 9 ARG HH11 H 7.01 0.02 1 79 9 9 ARG HH12 H 7.01 0.02 1 80 9 9 ARG HH21 H 6.61 0.02 1 81 9 9 ARG HH22 H 6.61 0.02 1 82 10 10 ILE H H 8.98 0.02 1 83 10 10 ILE HA H 4.57 0.02 1 84 10 10 ILE HB H 1.77 0.02 1 85 10 10 ILE HG12 H 1.00 0.02 1 86 10 10 ILE HG13 H 1.26 0.02 1 87 10 10 ILE HG2 H 0.85 0.02 1 88 10 10 ILE HD1 H 0.78 0.02 1 89 11 11 ARG H H 8.82 0.02 1 90 11 11 ARG HA H 5.02 0.02 1 91 11 11 ARG HB2 H 1.85 0.02 1 92 11 11 ARG HB3 H 1.75 0.02 1 93 11 11 ARG HG2 H 1.62 0.02 1 94 11 11 ARG HG3 H 1.47 0.02 1 95 11 11 ARG HD2 H 2.96 0.02 1 96 11 11 ARG HD3 H 2.90 0.02 1 97 11 11 ARG HE H 7.21 0.02 1 98 11 11 ARG HH11 H 6.85 0.02 1 99 11 11 ARG HH12 H 6.85 0.02 1 100 11 11 ARG HH21 H 6.47 0.02 1 101 11 11 ARG HH22 H 6.47 0.02 1 102 12 12 ILE H H 8.82 0.02 1 103 12 12 ILE HA H 4.57 0.02 1 104 12 12 ILE HB H 1.79 0.02 1 105 12 12 ILE HG12 H 1.13 0.02 1 106 12 12 ILE HG13 H 1.33 0.02 1 107 12 12 ILE HG2 H 0.91 0.02 1 108 12 12 ILE HD1 H 0.77 0.02 1 109 13 13 DPR HA H 4.58 0.02 1 110 13 13 DPR HB2 H 1.97 0.02 1 111 13 13 DPR HB3 H 2.37 0.02 1 112 13 13 DPR HD2 H 3.49 0.02 1 113 13 13 DPR HD3 H 3.95 0.02 1 114 13 13 DPR HG2 H 2.20 0.02 1 115 13 13 DPR HG3 H 2.10 0.02 1 116 14 14 PRO HA H 4.51 0.02 1 117 14 14 PRO HB2 H 2.18 0.02 1 118 14 14 PRO HB3 H 2.33 0.02 1 119 14 14 PRO HG2 H 2.06 0.02 1 120 14 14 PRO HG3 H 1.96 0.02 1 121 14 14 PRO HD2 H 3.82 0.02 1 122 14 14 PRO HD3 H 4.09 0.02 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label RDC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 17 1 G H1 H 12.94 0.02 1 2 17 1 G H1' H 5.89 0.02 1 3 17 1 G H2' H 5.02 0.02 1 4 17 1 G H3' H 4.83 0.02 1 5 17 1 G H4' H 4.63 0.02 1 6 17 1 G H5' H 4.55 0.02 1 7 17 1 G H5'' H 4.38 0.02 1 8 17 1 G H8 H 8.26 0.02 1 9 17 1 G C1' C 92.00 0.02 1 10 17 1 G C2' C 99.40 0.02 1 11 17 1 G C4' C 91.00 0.02 1 12 17 1 G C5' C 107.80 0.02 1 13 17 1 G C8 C 92.40 0.02 1 14 18 2 G H1 H 13.44 0.02 1 15 18 2 G H1' H 5.99 0.02 1 16 18 2 G H2' H 4.63 0.02 1 17 18 2 G H3' H 4.67 0.02 1 18 18 2 G H4' H 4.61 0.02 1 19 18 2 G H5' H 4.62 0.02 1 20 18 2 G H5'' H 4.32 0.02 1 21 18 2 G H8 H 7.71 0.02 1 22 18 2 G H21 H 8.51 0.02 1 23 18 2 G H22 H 6.13 0.02 1 24 18 2 G C1' C 93.00 0.02 1 25 18 2 G C2' C 98.70 0.02 1 26 18 2 G C3' C 101.70 0.02 1 27 18 2 G C4' C 91.80 0.02 1 28 18 2 G C8 C 89.80 0.02 1 29 19 3 C H1' H 5.60 0.02 1 30 19 3 C H2' H 4.66 0.02 1 31 19 3 C H3' H 4.60 0.02 1 32 19 3 C H4' H 4.51 0.02 1 33 19 3 C H5 H 5.34 0.02 1 34 19 3 C H5' H 4.62 0.02 1 35 19 3 C H5'' H 4.18 0.02 1 36 19 3 C H6 H 7.71 0.02 1 37 19 3 C H41 H 8.51 0.02 1 38 19 3 C H42 H 6.98 0.02 1 39 19 3 C C1' C 93.80 0.02 1 40 19 3 C C3' C 102.20 0.02 1 41 19 3 C C4' C 92.40 0.02 1 42 19 3 C C5 C 97.50 0.02 1 43 19 3 C C6 C 93.60 0.02 1 44 20 4 A H1' H 6.05 0.02 1 45 20 4 A H2 H 7.05 0.02 1 46 20 4 A H2' H 4.78 0.02 1 47 20 4 A H3' H 4.75 0.02 1 48 20 4 A H4' H 4.48 0.02 1 49 20 4 A H5' H 4.58 0.02 1 50 20 4 A H5'' H 4.18 0.02 1 51 20 4 A H8 H 7.98 0.02 1 52 20 4 A H61 H 7.78 0.02 1 53 20 4 A H62 H 6.36 0.02 1 54 20 4 A C1' C 92.80 0.02 1 55 20 4 A C2 C 105.30 0.02 1 56 20 4 A C2' C 98.80 0.02 1 57 20 4 A C3' C 101.40 0.02 1 58 20 4 A C4' C 92.40 0.02 1 59 20 4 A C5' C 109.20 0.02 1 60 20 4 A C8 C 92.30 0.02 1 61 21 5 G H1 H 12.67 0.02 1 62 21 5 G H1' H 5.55 0.02 1 63 21 5 G H2' H 4.48 0.02 1 64 21 5 G H3' H 4.32 0.02 1 65 21 5 G H4' H 4.55 0.02 1 66 21 5 G H5' H 4.47 0.02 1 67 21 5 G H5'' H 4.18 0.02 1 68 21 5 G H8 H 6.95 0.02 1 69 21 5 G H21 H 8.01 0.02 1 70 21 5 G C1' C 92.70 0.02 1 71 21 5 G C2' C 92.20 0.02 1 72 21 5 G C3' C 101.40 0.02 1 73 21 5 G C4' C 92.20 0.02 1 74 21 5 G C5' C 108.20 0.02 1 75 21 5 G C8 C 88.40 0.02 1 76 22 6 A H1' H 6.05 0.02 1 77 22 6 A H2 H 7.05 0.02 1 78 22 6 A H2' H 4.28 0.02 1 79 22 6 A H3' H 4.80 0.02 1 80 22 6 A H4' H 4.51 0.02 1 81 22 6 A H5' H 4.66 0.02 1 82 22 6 A H5'' H 4.24 0.02 1 83 22 6 A H8 H 7.80 0.02 1 84 22 6 A H61 H 8.43 0.02 1 85 22 6 A H62 H 7.16 0.02 1 86 22 6 A C1' C 92.70 0.02 1 87 22 6 A C2 C 106.90 0.02 1 88 22 6 A C2' C 98.80 0.02 1 89 22 6 A C4' C 92.60 0.02 1 90 22 6 A C8 C 91.80 0.02 1 91 23 7 U H1' H 5.96 0.02 1 92 23 7 U H2' H 4.46 0.02 1 93 23 7 U H3 H 14.21 0.02 1 94 23 7 U H3' H 4.62 0.02 1 95 23 7 U H4' H 4.45 0.02 1 96 23 7 U H5 H 5.14 0.02 1 97 23 7 U H5' H 4.43 0.02 1 98 23 7 U H5'' H 4.30 0.02 1 99 23 7 U H6 H 7.93 0.02 1 100 23 7 U C1' C 90.60 0.02 1 101 23 7 U C2' C 98.40 0.02 1 102 23 7 U C4' C 90.00 0.02 1 103 23 7 U C5 C 102.60 0.02 1 104 23 7 U C6 C 92.80 0.02 1 105 24 8 C H1' H 6.13 0.02 1 106 24 8 C H2' H 4.48 0.02 1 107 24 8 C H3' H 4.81 0.02 1 108 24 8 C H4' H 4.51 0.02 1 109 24 8 C H5 H 6.15 0.02 1 110 24 8 C H5' H 4.47 0.02 1 111 24 8 C H5'' H 4.29 0.02 1 112 24 8 C H6 H 7.95 0.02 1 113 24 8 C H41 H 7.51 0.02 1 114 24 8 C H42 H 6.93 0.02 1 115 24 8 C C1' C 91.50 0.02 1 116 24 8 C C2' C 98.40 0.02 1 117 24 8 C C3' C 98.80 0.02 1 118 24 8 C C4' C 90.40 0.02 1 119 24 8 C C5 C 99.50 0.02 1 120 24 8 C C5' C 106.60 0.02 1 121 24 8 C C6 C 97.20 0.02 1 122 25 9 U H1' H 6.21 0.02 1 123 25 9 U H2' H 4.54 0.02 1 124 25 9 U H3' H 4.78 0.02 1 125 25 9 U H4' H 4.69 0.02 1 126 25 9 U H5 H 6.03 0.02 1 127 25 9 U H5' H 4.34 0.02 1 128 25 9 U H5'' H 4.28 0.02 1 129 25 9 U H6 H 8.05 0.02 1 130 25 9 U C1' C 90.20 0.02 1 131 25 9 U C2' C 98.60 0.02 1 132 25 9 U C3' C 98.80 0.02 1 133 25 9 U C4' C 89.20 0.02 1 134 25 9 U C5 C 105.50 0.02 1 135 25 9 U C5' C 106.60 0.02 1 136 25 9 U C6 C 97.40 0.02 1 137 26 10 G H1 H 12.74 0.02 1 138 26 10 G H1' H 6.07 0.02 1 139 26 10 G H2' H 5.14 0.02 1 140 26 10 G H3' H 5.15 0.02 1 141 26 10 G H4' H 4.84 0.02 1 142 26 10 G H5' H 4.61 0.02 1 143 26 10 G H5'' H 4.40 0.02 1 144 26 10 G H8 H 7.82 0.02 1 145 26 10 G H21 H 8.21 0.02 1 146 26 10 G H22 H 5.96 0.02 1 147 26 10 G C1' C 94.60 0.02 1 148 26 10 G C2' C 98.80 0.02 1 149 26 10 G C3' C 99.20 0.02 1 150 26 10 G C5' C 103.60 0.02 1 151 26 10 G C8 C 90.90 0.02 1 152 27 11 A H1' H 6.08 0.02 1 153 27 11 A H2 H 7.43 0.02 1 154 27 11 A H2' H 4.77 0.02 1 155 27 11 A H3' H 4.74 0.02 1 156 27 11 A H4' H 4.68 0.02 1 157 27 11 A H5' H 4.79 0.02 1 158 27 11 A H5'' H 4.24 0.02 1 159 27 11 A H8 H 7.97 0.02 1 160 27 11 A H61 H 8.04 0.02 1 161 27 11 A H62 H 8.07 0.02 1 162 27 11 A C1' C 93.30 0.02 1 163 27 11 A C2 C 106.40 0.02 1 164 27 11 A C2' C 99.00 0.02 1 165 27 11 A C3' C 101.20 0.02 1 166 27 11 A C4' C 92.00 0.02 1 167 27 11 A C5' C 109.20 0.02 1 168 27 11 A C8 C 92.80 0.02 1 169 28 12 G H1 H 13.81 0.02 1 170 28 12 G H1' H 6.02 0.02 1 171 28 12 G H2' H 4.66 0.02 1 172 28 12 G H3' H 4.69 0.02 1 173 28 12 G H4' H 4.56 0.02 1 174 28 12 G H5' H 4.72 0.02 1 175 28 12 G H5'' H 4.22 0.02 1 176 28 12 G H8 H 7.81 0.02 1 177 28 12 G H21 H 6.57 0.02 1 178 28 12 G C1' C 92.50 0.02 1 179 28 12 G C2' C 99.00 0.02 1 180 28 12 G C3' C 102.20 0.02 1 181 28 12 G C4' C 92.40 0.02 1 182 28 12 G C8 C 89.20 0.02 1 183 29 13 C H1' H 5.57 0.02 1 184 29 13 C H2' H 4.41 0.02 1 185 29 13 C H3' H 4.41 0.02 1 186 29 13 C H4' H 4.47 0.02 1 187 29 13 C H5 H 5.27 0.02 1 188 29 13 C H5' H 4.62 0.02 1 189 29 13 C H5'' H 4.13 0.02 1 190 29 13 C H6 H 7.59 0.02 1 191 29 13 C H41 H 8.60 0.02 1 192 29 13 C H42 H 7.00 0.02 1 193 29 13 C C1' C 94.30 0.02 1 194 29 13 C C2' C 99.00 0.02 1 195 29 13 C C3' C 102.50 0.02 1 196 29 13 C C4' C 92.40 0.02 1 197 29 13 C C5 C 97.20 0.02 1 198 29 13 C C5' C 109.90 0.02 1 199 29 13 C C6 C 93.40 0.02 1 200 30 14 C H1' H 5.76 0.02 1 201 30 14 C H2' H 4.44 0.02 1 202 30 14 C H3' H 4.49 0.02 1 203 30 14 C H4' H 4.42 0.02 1 204 30 14 C H5 H 5.55 0.02 1 205 30 14 C H5' H 4.13 0.02 1 206 30 14 C H6 H 7.74 0.02 1 207 30 14 C C1' C 93.60 0.02 1 208 30 14 C C2' C 98.60 0.02 1 209 30 14 C C4' C 91.50 0.02 1 210 30 14 C C5 C 98.20 0.02 1 211 30 14 C C6 C 95.00 0.02 1 212 31 15 U H1' H 5.55 0.02 1 213 31 15 U H2' H 4.69 0.02 1 214 31 15 U H4' H 4.32 0.02 1 215 31 15 U H5 H 5.73 0.02 1 216 31 15 U H6 H 7.75 0.02 1 217 31 15 U C1' C 92.30 0.02 1 218 31 15 U C5 C 104.50 0.02 1 219 31 15 U C6 C 95.20 0.02 1 220 32 16 G H1' H 5.51 0.02 1 221 32 16 G H2' H 4.68 0.02 1 222 32 16 G H3' H 4.71 0.02 1 223 32 16 G H4' H 4.21 0.02 1 224 32 16 G H5' H 4.14 0.02 1 225 32 16 G H5'' H 4.02 0.02 1 226 32 16 G H8 H 7.78 0.02 1 227 32 16 G C1' C 89.70 0.02 1 228 32 16 G C2' C 99.00 0.02 1 229 32 16 G C4' C 88.80 0.02 1 230 32 16 G C8 C 93.80 0.02 1 231 33 17 G H1' H 5.82 0.02 1 232 33 17 G H2' H 4.83 0.02 1 233 33 17 G H3' H 4.86 0.02 1 234 33 17 G H4' H 4.39 0.02 1 235 33 17 G H5' H 4.09 0.02 1 236 33 17 G H8 H 7.88 0.02 1 237 33 17 G C1' C 89.40 0.02 1 238 33 17 G C4' C 89.20 0.02 1 239 33 17 G C5' C 106.30 0.02 1 240 33 17 G C8 C 92.80 0.02 1 241 34 18 G H1 H 12.54 0.02 1 242 34 18 G H1' H 6.02 0.02 1 243 34 18 G H2' H 5.02 0.02 1 244 34 18 G H3' H 4.96 0.02 1 245 34 18 G H4' H 4.67 0.02 1 246 34 18 G H5' H 4.36 0.02 1 247 34 18 G H8 H 8.04 0.02 1 248 34 18 G C1' C 88.10 0.02 1 249 34 18 G C2' C 99.20 0.02 1 250 34 18 G C3' C 97.80 0.02 1 251 34 18 G C4' C 89.40 0.02 1 252 34 18 G C5' C 106.60 0.02 1 253 34 18 G C8 C 91.60 0.02 1 254 35 19 A H1' H 6.22 0.02 1 255 35 19 A H2 H 8.29 0.02 1 256 35 19 A H2' H 5.01 0.02 1 257 35 19 A H3' H 5.00 0.02 1 258 35 19 A H4' H 4.66 0.02 1 259 35 19 A H5' H 4.45 0.02 1 260 35 19 A H5'' H 4.40 0.02 1 261 35 19 A H8 H 8.51 0.02 1 262 35 19 A C1' C 89.60 0.02 1 263 35 19 A C2 C 108.50 0.02 1 264 35 19 A C2' C 98.20 0.02 1 265 35 19 A C3' C 98.00 0.02 1 266 35 19 A C4' C 90.20 0.02 1 267 35 19 A C5' C 106.00 0.02 1 268 35 19 A C8 C 95.30 0.02 1 269 36 20 G H1 H 13.24 0.02 1 270 36 20 G H1' H 5.75 0.02 1 271 36 20 G H2' H 4.73 0.02 1 272 36 20 G H3' H 4.55 0.02 1 273 36 20 G H4' H 4.67 0.02 1 274 36 20 G H5' H 4.52 0.02 1 275 36 20 G H5'' H 4.34 0.02 1 276 36 20 G H8 H 7.81 0.02 1 277 36 20 G H21 H 6.40 0.02 1 278 36 20 G C1' C 93.10 0.02 1 279 36 20 G C8 C 90.50 0.02 1 280 37 21 C H1' H 5.72 0.02 1 281 37 21 C H2' H 4.69 0.02 1 282 37 21 C H3' H 4.54 0.02 1 283 37 21 C H4' H 4.54 0.02 1 284 37 21 C H5 H 5.30 0.02 1 285 37 21 C H5' H 4.63 0.02 1 286 37 21 C H5'' H 4.22 0.02 1 287 37 21 C H6 H 7.86 0.02 1 288 37 21 C H41 H 8.93 0.02 1 289 37 21 C H42 H 7.08 0.02 1 290 37 21 C C1' C 94.00 0.02 1 291 37 21 C C2' C 99.20 0.02 1 292 37 21 C C3' C 102.40 0.02 1 293 37 21 C C4' C 92.20 0.02 1 294 37 21 C C5 C 96.80 0.02 1 295 37 21 C C6 C 94.60 0.02 1 296 38 22 U H1' H 5.78 0.02 1 297 38 22 U H2' H 4.83 0.02 1 298 38 22 U H3 H 14.53 0.02 1 299 38 22 U H3' H 4.48 0.02 1 300 38 22 U H4' H 4.49 0.02 1 301 38 22 U H5 H 5.54 0.02 1 302 38 22 U H5' H 4.61 0.02 1 303 38 22 U H5'' H 4.17 0.02 1 304 38 22 U H6 H 7.84 0.02 1 305 38 22 U C1' C 93.60 0.02 1 306 38 22 U C3' C 102.40 0.02 1 307 38 22 U C4' C 92.40 0.02 1 308 38 22 U C5 C 103.70 0.02 1 309 38 22 U C6 C 94.20 0.02 1 310 39 23 C H1' H 5.25 0.02 1 311 39 23 C H2' H 4.56 0.02 1 312 39 23 C H3' H 4.04 0.02 1 313 39 23 C H4' H 4.62 0.02 1 314 39 23 C H5 H 5.69 0.02 1 315 39 23 C H5' H 4.35 0.02 1 316 39 23 C H5'' H 4.16 0.02 1 317 39 23 C H6 H 7.59 0.02 1 318 39 23 C H41 H 8.50 0.02 1 319 39 23 C C1' C 95.80 0.02 1 320 39 23 C C2' C 99.40 0.02 1 321 39 23 C C3' C 100.60 0.02 1 322 39 23 C C4' C 79.80 0.02 1 323 39 23 C C5 C 98.80 0.02 1 324 39 23 C C5' C 105.80 0.02 1 325 39 23 C C6 C 94.20 0.02 1 326 40 24 U H1' H 5.57 0.02 1 327 40 24 U H2' H 4.51 0.02 1 328 40 24 U H3 H 14.23 0.02 1 329 40 24 U H3' H 4.57 0.02 1 330 40 24 U H4' H 4.47 0.02 1 331 40 24 U H5 H 5.51 0.02 1 332 40 24 U H5' H 4.23 0.02 1 333 40 24 U H5'' H 4.04 0.02 1 334 40 24 U H6 H 8.07 0.02 1 335 40 24 U C1' C 93.90 0.02 1 336 40 24 U C2' C 99.80 0.02 1 337 40 24 U C3' C 102.50 0.02 1 338 40 24 U C4' C 92.60 0.02 1 339 40 24 U C5 C 102.70 0.02 1 340 40 24 U C6 C 95.40 0.02 1 341 41 25 C H1' H 5.58 0.02 1 342 41 25 C H2' H 4.28 0.02 1 343 41 25 C H3' H 4.56 0.02 1 344 41 25 C H4' H 4.47 0.02 1 345 41 25 C H5 H 5.76 0.02 1 346 41 25 C H5' H 4.64 0.02 1 347 41 25 C H5'' H 4.14 0.02 1 348 41 25 C H6 H 8.00 0.02 1 349 41 25 C H41 H 8.39 0.02 1 350 41 25 C H42 H 7.21 0.02 1 351 41 25 C C1' C 94.00 0.02 1 352 41 25 C C2' C 99.00 0.02 1 353 41 25 C C3' C 102.40 0.02 1 354 41 25 C C4' C 92.60 0.02 1 355 41 25 C C5 C 97.10 0.02 1 356 41 25 C C5' C 110.20 0.02 1 357 41 25 C C6 C 94.80 0.02 1 358 42 26 U H1' H 5.54 0.02 1 359 42 26 U H2' H 4.63 0.02 1 360 42 26 U H3 H 13.47 0.02 1 361 42 26 U H3' H 4.69 0.02 1 362 42 26 U H4' H 4.52 0.02 1 363 42 26 U H5 H 5.42 0.02 1 364 42 26 U H5' H 4.69 0.02 1 365 42 26 U H5'' H 4.17 0.02 1 366 42 26 U H6 H 7.95 0.02 1 367 42 26 U C1' C 93.60 0.02 1 368 42 26 U C2' C 99.40 0.02 1 369 42 26 U C3' C 102.20 0.02 1 370 42 26 U C4' C 92.40 0.02 1 371 42 26 U C5 C 103.40 0.02 1 372 42 26 U C6 C 95.00 0.02 1 373 43 27 G H1 H 12.58 0.02 1 374 43 27 G H1' H 5.88 0.02 1 375 43 27 G H2' H 4.56 0.02 1 376 43 27 G H3' H 4.70 0.02 1 377 43 27 G H4' H 4.55 0.02 1 378 43 27 G H5' H 4.62 0.02 1 379 43 27 G H8 H 7.89 0.02 1 380 43 27 G H21 H 8.30 0.02 1 381 43 27 G H22 H 6.15 0.02 1 382 43 27 G C1' C 92.80 0.02 1 383 43 27 G C2' C 99.00 0.02 1 384 43 27 G C3' C 102.20 0.02 1 385 43 27 G C4' C 92.40 0.02 1 386 43 27 G C8 C 89.50 0.02 1 387 44 28 C H1' H 5.56 0.02 1 388 44 28 C H2' H 4.29 0.02 1 389 44 28 C H3' H 4.52 0.02 1 390 44 28 C H4' H 4.46 0.02 1 391 44 28 C H5 H 5.29 0.02 1 392 44 28 C H5' H 4.62 0.02 1 393 44 28 C H6 H 7.76 0.02 1 394 44 28 C H41 H 8.59 0.02 1 395 44 28 C H42 H 7.01 0.02 1 396 44 28 C C1' C 94.00 0.02 1 397 44 28 C C2' C 98.30 0.02 1 398 44 28 C C3' C 102.20 0.02 1 399 44 28 C C4' C 92.30 0.02 1 400 44 28 C C5 C 96.90 0.02 1 401 44 28 C C6 C 94.10 0.02 1 402 45 29 C H1' H 5.82 0.02 1 403 45 29 C H2' H 4.08 0.02 1 404 45 29 C H3' H 4.24 0.02 1 405 45 29 C H4' H 4.23 0.02 1 406 45 29 C H5 H 5.56 0.02 1 407 45 29 C H5' H 4.54 0.02 1 408 45 29 C H6 H 7.73 0.02 1 409 45 29 C C1' C 92.90 0.02 1 410 45 29 C C2' C 97.00 0.02 1 411 45 29 C C3' C 104.90 0.02 1 412 45 29 C C4' C 91.10 0.02 1 413 45 29 C C5 C 98.20 0.02 1 414 45 29 C C5' C 4.08 0.02 1 415 45 29 C C6 C 94.50 0.02 1 stop_ save_