data_30049 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Excited state (Bound-like) sampled during RDC restrained Replica-averaged Metadynamics (RAM) simulations of the HIV-1 TAR complexed with cyclic peptide mimetic of Tat ; _BMRB_accession_number 30049 _BMRB_flat_file_name bmr30049.str _Entry_type original _Submission_date 2016-03-29 _Accession_date 2016-03-29 _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 Borkar A. N. . 2 Bardaro 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 30046 'Ground state: 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 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 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 (29mer) of the HIV-1 TAR RNA element' _Molecular_mass 9307.555 _Mol_thiol_state . _Details . _Residue_count 29 _Mol_residue_sequence ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 15 G 2 16 G 3 17 C 4 18 A 5 19 G 6 20 A 7 21 U 8 22 C 9 23 U 10 24 G 11 25 A 12 26 G 13 27 C 14 28 C 15 29 U 16 30 G 17 31 G 18 32 G 19 33 A 20 34 G 21 35 C 22 36 U 23 37 C 24 38 U 25 39 C 26 40 U 27 41 G 28 42 C 29 43 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 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 uM [U-99% 13C; U-99% 15N] RNA and peptide, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 uM '[U-99% 13C; U-99% 15N]' 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 Borkar' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _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' 150 . 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_1 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_1 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 15 1 G H1 H 12.94 0.02 1 2 15 1 G H1' H 5.89 0.02 1 3 15 1 G H2' H 5.02 0.02 1 4 15 1 G H3' H 4.83 0.02 1 5 15 1 G H4' H 4.63 0.02 1 6 15 1 G H5' H 4.55 0.02 1 7 15 1 G H5'' H 4.38 0.02 1 8 15 1 G H8 H 8.26 0.02 1 9 15 1 G C1' C 92.00 0.02 1 10 15 1 G C2' C 99.40 0.02 1 11 15 1 G C4' C 91.00 0.02 1 12 15 1 G C5' C 107.80 0.02 1 13 15 1 G C8 C 92.40 0.02 1 14 16 2 G H1 H 13.44 0.02 1 15 16 2 G H1' H 5.99 0.02 1 16 16 2 G H2' H 4.63 0.02 1 17 16 2 G H3' H 4.67 0.02 1 18 16 2 G H4' H 4.61 0.02 1 19 16 2 G H5' H 4.62 0.02 1 20 16 2 G H5'' H 4.32 0.02 1 21 16 2 G H8 H 7.71 0.02 1 22 16 2 G H21 H 8.51 0.02 1 23 16 2 G H22 H 6.13 0.02 1 24 16 2 G C1' C 93.00 0.02 1 25 16 2 G C2' C 98.70 0.02 1 26 16 2 G C3' C 101.70 0.02 1 27 16 2 G C4' C 91.80 0.02 1 28 16 2 G C8 C 89.80 0.02 1 29 17 3 C H1' H 5.60 0.02 1 30 17 3 C H2' H 4.66 0.02 1 31 17 3 C H3' H 4.60 0.02 1 32 17 3 C H4' H 4.51 0.02 1 33 17 3 C H5 H 5.34 0.02 1 34 17 3 C H5' H 4.62 0.02 1 35 17 3 C H5'' H 4.18 0.02 1 36 17 3 C H6 H 7.71 0.02 1 37 17 3 C H41 H 8.51 0.02 1 38 17 3 C H42 H 6.98 0.02 1 39 17 3 C C1' C 93.80 0.02 1 40 17 3 C C3' C 102.20 0.02 1 41 17 3 C C4' C 92.40 0.02 1 42 17 3 C C5 C 97.50 0.02 1 43 17 3 C C6 C 93.60 0.02 1 44 18 4 A H1' H 6.05 0.02 1 45 18 4 A H2 H 7.05 0.02 1 46 18 4 A H2' H 4.78 0.02 1 47 18 4 A H3' H 4.75 0.02 1 48 18 4 A H4' H 4.48 0.02 1 49 18 4 A H5' H 4.58 0.02 1 50 18 4 A H5'' H 4.18 0.02 1 51 18 4 A H8 H 7.98 0.02 1 52 18 4 A H61 H 7.78 0.02 1 53 18 4 A H62 H 6.36 0.02 1 54 18 4 A C1' C 92.80 0.02 1 55 18 4 A C2 C 105.30 0.02 1 56 18 4 A C2' C 98.80 0.02 1 57 18 4 A C3' C 101.40 0.02 1 58 18 4 A C4' C 92.40 0.02 1 59 18 4 A C5' C 109.20 0.02 1 60 18 4 A C8 C 92.30 0.02 1 61 19 5 G H1 H 12.67 0.02 1 62 19 5 G H1' H 5.55 0.02 1 63 19 5 G H2' H 4.48 0.02 1 64 19 5 G H3' H 4.32 0.02 1 65 19 5 G H4' H 4.55 0.02 1 66 19 5 G H5' H 4.47 0.02 1 67 19 5 G H5'' H 4.18 0.02 1 68 19 5 G H8 H 6.95 0.02 1 69 19 5 G H21 H 8.01 0.02 1 70 19 5 G C1' C 92.70 0.02 1 71 19 5 G C2' C 92.20 0.02 1 72 19 5 G C3' C 101.40 0.02 1 73 19 5 G C4' C 92.20 0.02 1 74 19 5 G C5' C 108.20 0.02 1 75 19 5 G C8 C 88.40 0.02 1 76 20 6 A H1' H 6.05 0.02 1 77 20 6 A H2 H 7.05 0.02 1 78 20 6 A H2' H 4.28 0.02 1 79 20 6 A H3' H 4.80 0.02 1 80 20 6 A H4' H 4.51 0.02 1 81 20 6 A H5' H 4.66 0.02 1 82 20 6 A H5'' H 4.24 0.02 1 83 20 6 A H8 H 7.80 0.02 1 84 20 6 A H61 H 8.43 0.02 1 85 20 6 A H62 H 7.16 0.02 1 86 20 6 A C1' C 92.70 0.02 1 87 20 6 A C2 C 106.90 0.02 1 88 20 6 A C2' C 98.80 0.02 1 89 20 6 A C4' C 92.60 0.02 1 90 20 6 A C8 C 91.80 0.02 1 91 21 7 U H1' H 5.96 0.02 1 92 21 7 U H2' H 4.46 0.02 1 93 21 7 U H3 H 14.21 0.02 1 94 21 7 U H3' H 4.62 0.02 1 95 21 7 U H4' H 4.45 0.02 1 96 21 7 U H5 H 5.14 0.02 1 97 21 7 U H5' H 4.43 0.02 1 98 21 7 U H5'' H 4.30 0.02 1 99 21 7 U H6 H 7.93 0.02 1 100 21 7 U C1' C 90.60 0.02 1 101 21 7 U C2' C 98.40 0.02 1 102 21 7 U C4' C 90.00 0.02 1 103 21 7 U C5 C 102.60 0.02 1 104 21 7 U C6 C 92.80 0.02 1 105 22 8 C H1' H 6.13 0.02 1 106 22 8 C H2' H 4.48 0.02 1 107 22 8 C H3' H 4.81 0.02 1 108 22 8 C H4' H 4.51 0.02 1 109 22 8 C H5 H 6.15 0.02 1 110 22 8 C H5' H 4.47 0.02 1 111 22 8 C H5'' H 4.29 0.02 1 112 22 8 C H6 H 7.95 0.02 1 113 22 8 C H41 H 7.51 0.02 1 114 22 8 C H42 H 6.93 0.02 1 115 22 8 C C1' C 91.50 0.02 1 116 22 8 C C2' C 98.40 0.02 1 117 22 8 C C3' C 98.80 0.02 1 118 22 8 C C4' C 90.40 0.02 1 119 22 8 C C5 C 99.50 0.02 1 120 22 8 C C5' C 106.60 0.02 1 121 22 8 C C6 C 97.20 0.02 1 122 23 9 U H1' H 6.21 0.02 1 123 23 9 U H2' H 4.54 0.02 1 124 23 9 U H3' H 4.78 0.02 1 125 23 9 U H4' H 4.69 0.02 1 126 23 9 U H5 H 6.03 0.02 1 127 23 9 U H5' H 4.34 0.02 1 128 23 9 U H5'' H 4.28 0.02 1 129 23 9 U H6 H 8.05 0.02 1 130 23 9 U C1' C 90.20 0.02 1 131 23 9 U C2' C 98.60 0.02 1 132 23 9 U C3' C 98.80 0.02 1 133 23 9 U C4' C 89.20 0.02 1 134 23 9 U C5 C 105.50 0.02 1 135 23 9 U C5' C 106.60 0.02 1 136 23 9 U C6 C 97.40 0.02 1 137 24 10 G H1 H 12.74 0.02 1 138 24 10 G H1' H 6.07 0.02 1 139 24 10 G H2' H 5.14 0.02 1 140 24 10 G H3' H 5.15 0.02 1 141 24 10 G H4' H 4.84 0.02 1 142 24 10 G H5' H 4.61 0.02 1 143 24 10 G H5'' H 4.40 0.02 1 144 24 10 G H8 H 7.82 0.02 1 145 24 10 G H21 H 8.21 0.02 1 146 24 10 G H22 H 5.96 0.02 1 147 24 10 G C1' C 94.60 0.02 1 148 24 10 G C2' C 98.80 0.02 1 149 24 10 G C3' C 99.20 0.02 1 150 24 10 G C5' C 103.60 0.02 1 151 24 10 G C8 C 90.90 0.02 1 152 25 11 A H1' H 6.08 0.02 1 153 25 11 A H2 H 7.43 0.02 1 154 25 11 A H2' H 4.77 0.02 1 155 25 11 A H3' H 4.74 0.02 1 156 25 11 A H4' H 4.68 0.02 1 157 25 11 A H5' H 4.79 0.02 1 158 25 11 A H5'' H 4.24 0.02 1 159 25 11 A H8 H 7.97 0.02 1 160 25 11 A H61 H 8.04 0.02 1 161 25 11 A H62 H 8.07 0.02 1 162 25 11 A C1' C 93.30 0.02 1 163 25 11 A C2 C 106.40 0.02 1 164 25 11 A C2' C 99.00 0.02 1 165 25 11 A C3' C 101.20 0.02 1 166 25 11 A C4' C 92.00 0.02 1 167 25 11 A C5' C 109.20 0.02 1 168 25 11 A C8 C 92.80 0.02 1 169 26 12 G H1 H 13.81 0.02 1 170 26 12 G H1' H 6.02 0.02 1 171 26 12 G H2' H 4.66 0.02 1 172 26 12 G H3' H 4.69 0.02 1 173 26 12 G H4' H 4.56 0.02 1 174 26 12 G H5' H 4.72 0.02 1 175 26 12 G H5'' H 4.22 0.02 1 176 26 12 G H8 H 7.81 0.02 1 177 26 12 G H21 H 6.57 0.02 1 178 26 12 G C1' C 92.50 0.02 1 179 26 12 G C2' C 99.00 0.02 1 180 26 12 G C3' C 102.20 0.02 1 181 26 12 G C4' C 92.40 0.02 1 182 26 12 G C8 C 89.20 0.02 1 183 27 13 C H1' H 5.57 0.02 1 184 27 13 C H2' H 4.41 0.02 1 185 27 13 C H3' H 4.41 0.02 1 186 27 13 C H4' H 4.47 0.02 1 187 27 13 C H5 H 5.27 0.02 1 188 27 13 C H5' H 4.62 0.02 1 189 27 13 C H5'' H 4.13 0.02 1 190 27 13 C H6 H 7.59 0.02 1 191 27 13 C H41 H 8.60 0.02 1 192 27 13 C H42 H 7.00 0.02 1 193 27 13 C C1' C 94.30 0.02 1 194 27 13 C C2' C 99.00 0.02 1 195 27 13 C C3' C 102.50 0.02 1 196 27 13 C C4' C 92.40 0.02 1 197 27 13 C C5 C 97.20 0.02 1 198 27 13 C C5' C 109.90 0.02 1 199 27 13 C C6 C 93.40 0.02 1 200 28 14 C H1' H 5.76 0.02 1 201 28 14 C H2' H 4.44 0.02 1 202 28 14 C H3' H 4.49 0.02 1 203 28 14 C H4' H 4.42 0.02 1 204 28 14 C H5 H 5.55 0.02 1 205 28 14 C H5' H 4.13 0.02 1 206 28 14 C H6 H 7.74 0.02 1 207 28 14 C C1' C 93.60 0.02 1 208 28 14 C C2' C 98.60 0.02 1 209 28 14 C C4' C 91.50 0.02 1 210 28 14 C C5 C 98.20 0.02 1 211 28 14 C C6 C 95.00 0.02 1 212 29 15 U H1' H 5.55 0.02 1 213 29 15 U H2' H 4.69 0.02 1 214 29 15 U H4' H 4.32 0.02 1 215 29 15 U H5 H 5.73 0.02 1 216 29 15 U H6 H 7.75 0.02 1 217 29 15 U C1' C 92.30 0.02 1 218 29 15 U C5 C 104.50 0.02 1 219 29 15 U C6 C 95.20 0.02 1 220 30 16 G H1' H 5.51 0.02 1 221 30 16 G H2' H 4.68 0.02 1 222 30 16 G H3' H 4.71 0.02 1 223 30 16 G H4' H 4.21 0.02 1 224 30 16 G H5' H 4.14 0.02 1 225 30 16 G H5'' H 4.02 0.02 1 226 30 16 G H8 H 7.78 0.02 1 227 30 16 G C1' C 89.70 0.02 1 228 30 16 G C2' C 99.00 0.02 1 229 30 16 G C4' C 88.80 0.02 1 230 30 16 G C8 C 93.80 0.02 1 231 31 17 G H1' H 5.82 0.02 1 232 31 17 G H2' H 4.83 0.02 1 233 31 17 G H3' H 4.86 0.02 1 234 31 17 G H4' H 4.39 0.02 1 235 31 17 G H5' H 4.09 0.02 1 236 31 17 G H8 H 7.88 0.02 1 237 31 17 G C1' C 89.40 0.02 1 238 31 17 G C4' C 89.20 0.02 1 239 31 17 G C5' C 106.30 0.02 1 240 31 17 G C8 C 92.80 0.02 1 241 32 18 G H1 H 12.54 0.02 1 242 32 18 G H1' H 6.02 0.02 1 243 32 18 G H2' H 5.02 0.02 1 244 32 18 G H3' H 4.96 0.02 1 245 32 18 G H4' H 4.67 0.02 1 246 32 18 G H5' H 4.36 0.02 1 247 32 18 G H8 H 8.04 0.02 1 248 32 18 G C1' C 88.10 0.02 1 249 32 18 G C2' C 99.20 0.02 1 250 32 18 G C3' C 97.80 0.02 1 251 32 18 G C4' C 89.40 0.02 1 252 32 18 G C5' C 106.60 0.02 1 253 32 18 G C8 C 91.60 0.02 1 254 33 19 A H1' H 6.22 0.02 1 255 33 19 A H2 H 8.29 0.02 1 256 33 19 A H2' H 5.01 0.02 1 257 33 19 A H3' H 5.00 0.02 1 258 33 19 A H4' H 4.66 0.02 1 259 33 19 A H5' H 4.45 0.02 1 260 33 19 A H5'' H 4.40 0.02 1 261 33 19 A H8 H 8.51 0.02 1 262 33 19 A C1' C 89.60 0.02 1 263 33 19 A C2 C 108.50 0.02 1 264 33 19 A C2' C 98.20 0.02 1 265 33 19 A C3' C 98.00 0.02 1 266 33 19 A C4' C 90.20 0.02 1 267 33 19 A C5' C 106.00 0.02 1 268 33 19 A C8 C 95.30 0.02 1 269 34 20 G H1 H 13.24 0.02 1 270 34 20 G H1' H 5.75 0.02 1 271 34 20 G H2' H 4.73 0.02 1 272 34 20 G H3' H 4.55 0.02 1 273 34 20 G H4' H 4.67 0.02 1 274 34 20 G H5' H 4.52 0.02 1 275 34 20 G H5'' H 4.34 0.02 1 276 34 20 G H8 H 7.81 0.02 1 277 34 20 G H21 H 6.40 0.02 1 278 34 20 G C1' C 93.10 0.02 1 279 34 20 G C8 C 90.50 0.02 1 280 35 21 C H1' H 5.72 0.02 1 281 35 21 C H2' H 4.69 0.02 1 282 35 21 C H3' H 4.54 0.02 1 283 35 21 C H4' H 4.54 0.02 1 284 35 21 C H5 H 5.30 0.02 1 285 35 21 C H5' H 4.63 0.02 1 286 35 21 C H5'' H 4.22 0.02 1 287 35 21 C H6 H 7.86 0.02 1 288 35 21 C H41 H 8.93 0.02 1 289 35 21 C H42 H 7.08 0.02 1 290 35 21 C C1' C 94.00 0.02 1 291 35 21 C C2' C 99.20 0.02 1 292 35 21 C C3' C 102.40 0.02 1 293 35 21 C C4' C 92.20 0.02 1 294 35 21 C C5 C 96.80 0.02 1 295 35 21 C C6 C 94.60 0.02 1 296 36 22 U H1' H 5.78 0.02 1 297 36 22 U H2' H 4.83 0.02 1 298 36 22 U H3 H 14.53 0.02 1 299 36 22 U H3' H 4.48 0.02 1 300 36 22 U H4' H 4.49 0.02 1 301 36 22 U H5 H 5.54 0.02 1 302 36 22 U H5' H 4.61 0.02 1 303 36 22 U H5'' H 4.17 0.02 1 304 36 22 U H6 H 7.84 0.02 1 305 36 22 U C1' C 93.60 0.02 1 306 36 22 U C3' C 102.40 0.02 1 307 36 22 U C4' C 92.40 0.02 1 308 36 22 U C5 C 103.70 0.02 1 309 36 22 U C6 C 94.20 0.02 1 310 37 23 C H1' H 5.25 0.02 1 311 37 23 C H2' H 4.56 0.02 1 312 37 23 C H3' H 4.04 0.02 1 313 37 23 C H4' H 4.62 0.02 1 314 37 23 C H5 H 5.69 0.02 1 315 37 23 C H5' H 4.35 0.02 1 316 37 23 C H5'' H 4.16 0.02 1 317 37 23 C H6 H 7.59 0.02 1 318 37 23 C H41 H 8.50 0.02 1 319 37 23 C C1' C 95.80 0.02 1 320 37 23 C C2' C 99.40 0.02 1 321 37 23 C C3' C 100.60 0.02 1 322 37 23 C C4' C 79.80 0.02 1 323 37 23 C C5 C 98.80 0.02 1 324 37 23 C C5' C 105.80 0.02 1 325 37 23 C C6 C 94.20 0.02 1 326 38 24 U H1' H 5.57 0.02 1 327 38 24 U H2' H 4.51 0.02 1 328 38 24 U H3 H 14.23 0.02 1 329 38 24 U H3' H 4.57 0.02 1 330 38 24 U H4' H 4.47 0.02 1 331 38 24 U H5 H 5.51 0.02 1 332 38 24 U H5' H 4.23 0.02 1 333 38 24 U H5'' H 4.04 0.02 1 334 38 24 U H6 H 8.07 0.02 1 335 38 24 U C1' C 93.90 0.02 1 336 38 24 U C2' C 99.80 0.02 1 337 38 24 U C3' C 102.50 0.02 1 338 38 24 U C4' C 92.60 0.02 1 339 38 24 U C5 C 102.70 0.02 1 340 38 24 U C6 C 95.40 0.02 1 341 39 25 C H1' H 5.58 0.02 1 342 39 25 C H2' H 4.28 0.02 1 343 39 25 C H3' H 4.56 0.02 1 344 39 25 C H4' H 4.47 0.02 1 345 39 25 C H5 H 5.76 0.02 1 346 39 25 C H5' H 4.64 0.02 1 347 39 25 C H5'' H 4.14 0.02 1 348 39 25 C H6 H 8.00 0.02 1 349 39 25 C H41 H 8.39 0.02 1 350 39 25 C H42 H 7.21 0.02 1 351 39 25 C C1' C 94.00 0.02 1 352 39 25 C C2' C 99.00 0.02 1 353 39 25 C C3' C 102.40 0.02 1 354 39 25 C C4' C 92.60 0.02 1 355 39 25 C C5 C 97.10 0.02 1 356 39 25 C C5' C 110.20 0.02 1 357 39 25 C C6 C 94.80 0.02 1 358 40 26 U H1' H 5.54 0.02 1 359 40 26 U H2' H 4.63 0.02 1 360 40 26 U H3 H 13.47 0.02 1 361 40 26 U H3' H 4.69 0.02 1 362 40 26 U H4' H 4.52 0.02 1 363 40 26 U H5 H 5.42 0.02 1 364 40 26 U H5' H 4.69 0.02 1 365 40 26 U H5'' H 4.17 0.02 1 366 40 26 U H6 H 7.95 0.02 1 367 40 26 U C1' C 93.60 0.02 1 368 40 26 U C2' C 99.40 0.02 1 369 40 26 U C3' C 102.20 0.02 1 370 40 26 U C4' C 92.40 0.02 1 371 40 26 U C5 C 103.40 0.02 1 372 40 26 U C6 C 95.00 0.02 1 373 41 27 G H1 H 12.58 0.02 1 374 41 27 G H1' H 5.88 0.02 1 375 41 27 G H2' H 4.56 0.02 1 376 41 27 G H3' H 4.70 0.02 1 377 41 27 G H4' H 4.55 0.02 1 378 41 27 G H5' H 4.62 0.02 1 379 41 27 G H8 H 7.89 0.02 1 380 41 27 G H21 H 8.30 0.02 1 381 41 27 G H22 H 6.15 0.02 1 382 41 27 G C1' C 92.80 0.02 1 383 41 27 G C2' C 99.00 0.02 1 384 41 27 G C3' C 102.20 0.02 1 385 41 27 G C4' C 92.40 0.02 1 386 41 27 G C8 C 89.50 0.02 1 387 42 28 C H1' H 5.56 0.02 1 388 42 28 C H2' H 4.29 0.02 1 389 42 28 C H3' H 4.52 0.02 1 390 42 28 C H4' H 4.46 0.02 1 391 42 28 C H5 H 5.29 0.02 1 392 42 28 C H5' H 4.62 0.02 1 393 42 28 C H6 H 7.76 0.02 1 394 42 28 C H41 H 8.59 0.02 1 395 42 28 C H42 H 7.01 0.02 1 396 42 28 C C1' C 94.00 0.02 1 397 42 28 C C2' C 98.30 0.02 1 398 42 28 C C3' C 102.20 0.02 1 399 42 28 C C4' C 92.30 0.02 1 400 42 28 C C5 C 96.90 0.02 1 401 42 28 C C6 C 94.10 0.02 1 402 43 29 C H1' H 5.82 0.02 1 403 43 29 C H2' H 4.08 0.02 1 404 43 29 C H3' H 4.24 0.02 1 405 43 29 C H4' H 4.23 0.02 1 406 43 29 C H5 H 5.56 0.02 1 407 43 29 C H5' H 4.54 0.02 1 408 43 29 C H6 H 7.73 0.02 1 409 43 29 C C1' C 92.90 0.02 1 410 43 29 C C2' C 97.00 0.02 1 411 43 29 C C3' C 104.90 0.02 1 412 43 29 C C4' C 91.10 0.02 1 413 43 29 C C5 C 98.20 0.02 1 414 43 29 C C5' C 4.08 0.02 1 415 43 29 C C6 C 94.50 0.02 1 stop_ save_